Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7060. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS _IRC_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 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 -2.71874 -1.13958 -0.45114 C -1.56564 -1.55529 0.12465 C -0.58467 -0.60641 0.64636 C -0.88542 0.81548 0.51376 C -2.13044 1.19738 -0.14346 C -3.01057 0.2716 -0.59299 H 1.24713 -0.46876 1.78918 H -3.45782 -1.84894 -0.824 H -1.33705 -2.61443 0.23615 C 0.63152 -1.04436 1.10574 C 0.04282 1.76573 0.85105 H -2.32784 2.26489 -0.24812 H -3.94754 0.55297 -1.06832 H -0.06668 2.80522 0.56463 S 1.984 -0.16858 -0.6037 O 1.45941 1.1865 -0.55393 O 3.2551 -0.65128 -0.1677 H 0.86719 1.59273 1.53323 H 0.88954 -2.09556 1.12562 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 -2.718743 -1.139582 -0.451143 2 6 0 -1.565636 -1.555288 0.124650 3 6 0 -0.584673 -0.606410 0.646362 4 6 0 -0.885423 0.815483 0.513761 5 6 0 -2.130436 1.197383 -0.143460 6 6 0 -3.010568 0.271600 -0.592985 7 1 0 1.247132 -0.468762 1.789175 8 1 0 -3.457824 -1.848938 -0.824004 9 1 0 -1.337045 -2.614434 0.236154 10 6 0 0.631516 -1.044357 1.105740 11 6 0 0.042821 1.765728 0.851047 12 1 0 -2.327842 2.264890 -0.248124 13 1 0 -3.947538 0.552969 -1.068320 14 1 0 -0.066682 2.805224 0.564628 15 16 0 1.983995 -0.168576 -0.603697 16 8 0 1.459406 1.186503 -0.553934 17 8 0 3.255095 -0.651282 -0.167695 18 1 0 0.867186 1.592727 1.533226 19 1 0 0.889543 -2.095563 1.125618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458260 1.461110 0.000000 4 C 2.848575 2.496929 1.459388 0.000000 5 C 2.429440 2.822779 2.503372 1.458713 0.000000 6 C 1.448004 2.437283 2.862141 2.457018 1.354171 7 H 4.604040 3.444248 2.163441 2.797098 4.233094 8 H 1.090161 2.136949 3.458446 3.937766 3.391927 9 H 2.134632 1.089255 2.183230 3.470642 3.911972 10 C 3.695563 2.459891 1.371839 2.471952 3.770183 11 C 4.214589 3.760842 2.462252 1.370534 2.456645 12 H 3.432849 3.913270 3.476076 2.182160 1.090640 13 H 2.180728 3.397261 3.948817 3.456652 2.138339 14 H 4.860732 4.631901 3.451701 2.152207 2.710281 15 S 4.804359 3.879863 2.890052 3.232746 4.359611 16 O 4.783113 4.138692 2.972122 2.603047 3.613250 17 O 6.000460 4.913465 3.925369 4.445185 5.694040 18 H 4.925659 4.220510 2.780400 2.171418 3.457356 19 H 4.052136 2.705871 2.149552 3.463966 4.644817 6 7 8 9 10 6 C 0.000000 7 H 4.934656 0.000000 8 H 2.179470 5.556096 0.000000 9 H 3.437636 3.700507 2.491510 0.000000 10 C 4.228733 1.085070 4.592817 2.663936 0.000000 11 C 3.693350 2.706177 5.303407 4.633351 2.882362 12 H 2.135006 4.940028 4.304890 5.002400 4.641321 13 H 1.087669 6.016129 2.463467 4.306828 5.314671 14 H 4.052873 3.734248 5.923628 5.576236 3.949627 15 S 5.013934 2.521689 5.699609 4.209142 2.349120 16 O 4.562811 2.876651 5.784980 4.784506 2.901147 17 O 6.347528 2.809728 6.850431 5.010470 2.942671 18 H 4.615531 2.111778 6.008935 4.923539 2.681883 19 H 4.875236 1.792947 4.770896 2.453175 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660335 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083780 2.462797 4.774957 0.000000 15 S 3.102575 4.963882 5.993295 3.796544 0.000000 16 O 2.077543 3.949644 5.468181 2.490057 1.453929 17 O 4.147105 6.299184 7.357939 4.849529 1.427865 18 H 1.083917 3.719303 5.570521 1.811199 2.985949 19 H 3.962562 5.590374 5.935102 5.024618 2.810985 16 17 18 19 16 O 0.000000 17 O 2.598294 0.000000 18 H 2.207256 3.691994 0.000000 19 H 3.730629 3.058503 3.710812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113193 0.6908271 0.5919210 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137679695700 -2.153497885966 -0.852536716768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.958623263787 -2.939068377763 0.235554362464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.104871847293 -1.145948824243 1.221447162704 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 -1.673206981758 1.541039536024 0.970867587757 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.025940583640 2.262725946173 -0.271100111024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689149024429 0.513249617692 -1.120579250909 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.356737931558 -0.885831801504 3.381050753806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.534340375719 -3.493986456685 -1.557141892402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526648877344 -4.940564252505 0.446266385185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.193392288535 -1.973548714962 2.089545774177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.080919962736 3.336742345168 1.608245756214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.398983860629 4.280021821111 -0.468886406996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.459765719159 1.044959969976 -2.018832222284 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 -0.126010717993 5.301105101398 1.066992286959 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 3.749207199014 -0.318562472577 -1.140821997245 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 2.757877656690 2.242165725847 -1.046783555694 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 6.151238086525 -1.230744615278 -0.316897623854 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 1.638744046273 3.009817834453 2.897377239820 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 1.680992653425 -3.960040164208 2.127109750246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3134674197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372777876083E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29038 -0.16794 0.37550 -0.14892 2 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 3 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 6 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 7 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06746 0.38693 -0.10607 -0.27094 -0.31980 10 1PX 0.02934 -0.04237 0.05035 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 12 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 13 4 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 14 1PX 0.02074 -0.01401 0.05370 -0.17128 -0.05058 15 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 16 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31330 -0.14642 0.12576 0.39193 18 1PX 0.00714 0.03504 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28446 -0.16343 0.35599 0.19452 22 1PX 0.00475 0.10052 -0.04689 0.03778 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13277 24 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02718 25 7 H 1S 0.05519 0.06383 -0.00561 -0.13607 -0.09488 26 8 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 27 9 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 28 10 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 29 1PX 0.01508 -0.09345 0.01916 0.07319 0.10421 30 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 31 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 32 11 C 1S 0.03902 0.20250 0.00417 -0.35195 0.29784 33 1PX 0.00704 -0.05691 0.03670 0.04905 -0.08986 34 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 35 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 37 13 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 38 14 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 39 15 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 40 1PX 0.15326 -0.15562 -0.28713 0.00747 0.03909 41 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 42 1PZ 0.11725 -0.01003 -0.05767 -0.04703 -0.01499 43 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 44 1D+1 0.02964 -0.01633 -0.02715 0.00320 0.00484 45 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 46 1D+2 0.00546 -0.02480 -0.07262 -0.01774 0.00298 47 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 48 16 O 1S 0.40301 0.17239 0.59204 0.15132 0.03338 49 1PX 0.10522 -0.01915 0.04834 0.06493 -0.01665 50 1PY -0.21446 -0.04581 -0.17578 -0.05215 0.01445 51 1PZ 0.01633 0.01603 -0.00722 -0.04664 0.01550 52 17 O 1S 0.47654 -0.24410 -0.49696 -0.03440 0.04952 53 1PX -0.23623 0.07415 0.13656 0.01029 -0.00386 54 1PY 0.11710 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06827 0.03242 0.05100 -0.00947 -0.00913 56 18 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09022 57 19 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 2 1PX 0.08558 -0.18383 -0.14761 -0.00134 0.05210 3 1PY -0.16065 0.08741 0.17028 -0.11660 0.12763 4 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 6 1PX -0.17805 -0.11897 -0.02562 -0.16421 0.19339 7 1PY -0.03351 -0.05228 0.20079 -0.04617 0.03842 8 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 9 3 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 10 1PX -0.14890 0.23832 -0.02315 0.05168 -0.10685 11 1PY 0.04240 -0.03092 0.31806 0.09737 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07645 13 4 C 1S 0.10520 -0.20154 0.22711 0.13987 -0.15583 14 1PX 0.14442 0.18321 0.10339 -0.08941 0.12489 15 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 16 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 17 5 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 18 1PX 0.14322 -0.15734 0.06828 0.15534 -0.19429 19 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 20 1PZ 0.07049 -0.08486 0.03767 0.08280 -0.10094 21 6 C 1S -0.25340 0.30967 0.09792 -0.16777 0.18873 22 1PX -0.03508 -0.12680 -0.06213 0.05787 -0.07495 23 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 26 8 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 27 9 H 1S 0.11189 -0.08051 -0.25494 -0.02145 0.06552 28 10 C 1S -0.32729 0.32717 -0.16772 0.10093 -0.24095 29 1PX 0.03948 0.09166 -0.07833 0.16432 -0.11444 30 1PY 0.00042 0.01058 0.15468 0.00906 0.03072 31 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 32 11 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 33 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 34 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06185 37 13 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 38 14 H 1S 0.17366 0.12867 -0.17567 -0.08341 0.13065 39 15 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 40 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 41 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 42 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04346 43 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 44 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 48 16 O 1S 0.05049 -0.04618 -0.03666 -0.41146 -0.30344 49 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 50 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 51 1PZ 0.03222 0.06666 -0.02039 -0.03959 0.01664 52 17 O 1S 0.06760 -0.04543 0.00983 -0.41214 -0.29641 53 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15649 54 1PY 0.00846 -0.01254 0.00731 0.05161 0.06851 55 1PZ -0.00957 0.02528 -0.01153 -0.04633 -0.07746 56 18 H 1S 0.16103 0.18875 -0.07484 -0.11663 0.17107 57 19 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00426 -0.02843 2 1PX 0.27514 0.12695 0.10996 0.00961 -0.16906 3 1PY 0.18980 -0.27660 0.12773 -0.00344 -0.10030 4 1PZ 0.14157 0.06505 0.05645 0.09733 -0.02892 5 2 C 1S -0.00751 0.07971 0.17719 0.00424 0.00148 6 1PX -0.12527 -0.20475 0.06595 -0.09702 0.06561 7 1PY 0.25009 -0.18301 -0.20866 -0.02375 -0.07551 8 1PZ -0.05740 -0.09876 0.03373 0.08254 0.11039 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 10 1PX -0.15025 0.07587 -0.14926 -0.06063 -0.17247 11 1PY 0.07304 0.27014 0.03601 0.01857 0.08692 12 1PZ -0.06407 0.05655 -0.06073 0.23564 0.05458 13 4 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06750 14 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14035 15 1PY -0.14140 -0.20249 0.13187 0.00399 -0.14856 16 1PZ -0.05575 0.10835 0.04903 0.23939 0.02316 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 18 1PX -0.00479 -0.25131 0.03363 -0.08452 0.05737 19 1PY -0.27970 0.06211 -0.22374 -0.04685 0.00833 20 1PZ -0.00071 -0.12404 0.01628 0.08626 0.08612 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01725 22 1PX 0.32491 0.00224 -0.13981 0.00303 -0.14042 23 1PY -0.04231 0.31659 0.03663 0.02910 0.02780 24 1PZ 0.16630 0.00449 -0.07114 0.09384 -0.02215 25 7 H 1S 0.18726 0.13681 0.10474 0.11333 0.08602 26 8 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12422 27 9 H 1S -0.17874 0.11332 0.24418 0.01020 0.07231 28 10 C 1S 0.07088 -0.06154 0.02578 0.06328 -0.01150 29 1PX 0.25879 0.06939 0.28163 -0.06735 0.09023 30 1PY -0.00763 0.30594 -0.17538 0.00301 -0.04046 31 1PZ 0.12400 0.06829 0.11835 0.26246 0.15587 32 11 C 1S 0.05904 -0.05715 -0.02329 0.05253 -0.03550 33 1PX 0.23428 0.18033 -0.20857 -0.08216 0.13001 34 1PY 0.11899 -0.26778 -0.27719 0.01641 0.03433 35 1PZ 0.09853 0.13155 -0.08000 0.24770 0.06109 36 12 H 1S -0.17838 0.10808 -0.25044 -0.03103 0.00010 37 13 H 1S -0.25656 0.03840 0.20747 -0.01933 0.09041 38 14 H 1S 0.06890 -0.22918 -0.17240 -0.00515 -0.01022 39 15 S 1S -0.00361 -0.03347 -0.02013 -0.07740 -0.01232 40 1PX -0.01563 -0.05018 -0.02915 0.20605 0.31407 41 1PY -0.03578 0.00322 -0.01830 0.30811 -0.12387 42 1PZ 0.10653 0.12519 0.02459 -0.27362 0.02472 43 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00900 44 1D+1 -0.00109 -0.00386 0.00299 -0.01031 0.02039 45 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00240 46 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 47 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 48 16 O 1S 0.01704 -0.02839 0.01984 -0.12515 0.22132 49 1PX -0.02629 -0.04997 -0.03852 0.42058 0.07966 50 1PY 0.04988 -0.03385 -0.02351 -0.08984 0.47030 51 1PZ 0.11510 0.14721 -0.01703 -0.27909 0.06446 52 17 O 1S -0.03598 0.03205 0.02087 0.06368 -0.31547 53 1PX -0.04657 0.01052 0.00254 0.27861 -0.38458 54 1PY -0.00607 -0.00708 -0.03693 0.20125 0.17812 55 1PZ 0.05935 0.09075 0.04089 -0.17372 -0.19006 56 18 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08499 57 19 H 1S 0.07757 -0.20236 0.17716 0.01969 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00802 2 1PX -0.20297 0.22864 0.12255 0.10158 -0.11273 3 1PY 0.01518 0.07472 0.17679 -0.02854 0.30333 4 1PZ -0.07565 0.13371 0.05224 0.03698 0.10510 5 2 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 6 1PX 0.19068 -0.11511 -0.05735 -0.08158 0.08318 7 1PY -0.00741 0.43538 -0.00569 -0.11336 -0.10031 8 1PZ 0.12515 -0.02584 -0.03867 -0.04606 0.21008 9 3 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 10 1PX -0.19947 -0.19945 0.21622 0.09595 -0.00942 11 1PY -0.03161 -0.01130 -0.16548 0.11223 -0.15913 12 1PZ -0.06471 -0.05142 0.09517 0.05435 0.16816 13 4 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 14 1PX -0.20673 0.13896 0.14176 -0.08177 -0.13449 15 1PY -0.06149 0.03759 0.26099 -0.05180 0.17110 16 1PZ -0.04431 0.09127 0.04453 -0.11530 0.11269 17 5 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 18 1PX 0.15981 -0.05983 -0.04458 0.07654 0.06094 19 1PY 0.09068 0.44764 -0.00646 -0.10644 0.13167 20 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19123 21 6 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02149 22 1PX -0.17133 -0.28856 0.16329 -0.09456 -0.01679 23 1PY -0.10717 -0.03475 -0.10608 0.05676 -0.30626 24 1PZ -0.05838 -0.13635 0.06926 -0.07941 0.14963 25 7 H 1S 0.08132 0.12169 -0.09433 0.22142 0.17229 26 8 H 1S 0.10237 -0.16876 -0.14376 -0.08175 -0.11741 27 9 H 1S 0.05577 -0.28768 -0.01043 0.08342 0.13059 28 10 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 29 1PX 0.14350 0.15049 -0.23129 0.02178 -0.04190 30 1PY 0.00275 0.00559 0.08241 0.42867 0.35496 31 1PZ 0.06614 0.12164 -0.08427 0.12040 0.14598 32 11 C 1S -0.02898 -0.02076 -0.01275 -0.02966 -0.03302 33 1PX 0.12096 -0.11885 -0.16012 -0.17490 0.02598 34 1PY 0.07115 -0.04013 -0.19326 0.42928 -0.11922 35 1PZ 0.10512 -0.05702 -0.09982 -0.26520 0.13861 36 12 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09892 37 13 H 1S 0.09388 0.19810 -0.12680 0.12679 -0.08608 38 14 H 1S 0.00426 -0.01014 -0.11654 0.35519 -0.13454 39 15 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 40 1PX -0.06160 0.02729 0.21435 0.00940 -0.10208 41 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 42 1PZ 0.34476 0.01218 0.26330 0.04897 -0.03995 43 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 44 1D+1 0.00741 0.00589 0.02288 0.00838 -0.00145 45 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 46 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 47 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05732 48 16 O 1S -0.16460 0.02513 0.01463 -0.00379 0.05782 49 1PX 0.19835 0.01107 0.20882 0.02430 -0.17636 50 1PY -0.20190 0.03693 0.17314 0.03484 -0.02626 51 1PZ 0.33168 -0.03088 0.28030 -0.05412 -0.05885 52 17 O 1S 0.08897 -0.02425 -0.14029 -0.00534 0.01099 53 1PX 0.13387 -0.03733 -0.13286 -0.00414 -0.10335 54 1PY 0.13588 0.01141 0.36538 0.06507 -0.26201 55 1PZ 0.40531 0.00889 0.15482 0.07315 -0.04533 56 18 H 1S 0.11010 -0.09510 -0.11410 -0.27053 0.09135 57 19 H 1S -0.00236 0.02401 -0.09943 -0.26708 -0.26890 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10787 -0.27342 0.08999 -0.02539 0.01671 3 1PY -0.15890 -0.04003 0.02182 0.30215 -0.04344 4 1PZ 0.29496 -0.12311 -0.25727 0.06161 0.02579 5 2 C 1S -0.04255 0.00915 0.00406 -0.02363 0.00199 6 1PX -0.21459 0.27124 0.14792 -0.06146 -0.02132 7 1PY 0.06246 0.09368 -0.01143 -0.31830 0.04194 8 1PZ 0.22204 0.18788 -0.20586 0.01903 -0.00896 9 3 C 1S 0.03790 0.05386 0.01220 0.00549 -0.01499 10 1PX -0.07127 -0.27059 0.02493 0.03324 0.02916 11 1PY 0.00985 -0.07301 0.01604 0.36165 -0.06487 12 1PZ 0.21221 -0.05705 -0.09281 0.02028 -0.01197 13 4 C 1S 0.01852 -0.06403 0.00564 0.01659 -0.00821 14 1PX -0.05925 0.29425 0.00135 0.14400 -0.08593 15 1PY 0.00131 0.02057 0.00608 -0.33077 0.04517 16 1PZ 0.28381 0.05596 0.14445 0.07578 -0.03826 17 5 C 1S -0.03160 -0.00257 -0.00446 -0.01520 0.01768 18 1PX -0.24011 -0.26188 -0.01334 -0.13259 0.06614 19 1PY -0.11453 -0.01797 0.01552 0.26987 -0.04048 20 1PZ 0.21769 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0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801862 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638793 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633157 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852405 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055114 2 C -0.259782 3 C 0.204490 4 C -0.142517 5 C -0.069793 6 C -0.221128 7 H 0.178574 8 H 0.141274 9 H 0.160585 10 C -0.543432 11 C -0.089200 12 H 0.143324 13 H 0.154485 14 H 0.147765 15 S 1.198138 16 O -0.638793 17 O -0.633157 18 H 0.147595 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204490 4 C -0.142517 5 C 0.073530 6 C -0.066643 10 C -0.188170 11 C 0.206159 15 S 1.198138 16 O -0.638793 17 O -0.633157 APT charges: 1 1 C -0.055114 2 C -0.259782 3 C 0.204490 4 C -0.142517 5 C -0.069793 6 C -0.221128 7 H 0.178574 8 H 0.141274 9 H 0.160585 10 C -0.543432 11 C -0.089200 12 H 0.143324 13 H 0.154485 14 H 0.147765 15 S 1.198138 16 O -0.638793 17 O -0.633157 18 H 0.147595 19 H 0.176688 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204490 4 C -0.142517 5 C 0.073530 6 C -0.066643 10 C -0.188170 11 C 0.206159 15 S 1.198138 16 O -0.638793 17 O -0.633157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3798 Tot= 2.9000 N-N= 3.373134674197D+02 E-N=-6.031437246135D+02 KE=-3.430468378480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903624 2 O -1.101676 -1.079820 3 O -1.080571 -0.893094 4 O -1.018450 -1.014053 5 O -0.992433 -1.003334 6 O -0.905683 -0.908852 7 O -0.848905 -0.859792 8 O -0.775894 -0.777237 9 O -0.747675 -0.660441 10 O -0.716777 -0.679377 11 O -0.636858 -0.621373 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420804 16 O -0.540176 -0.425690 17 O -0.531518 -0.525534 18 O -0.518629 -0.427121 19 O -0.513118 -0.530806 20 O -0.496815 -0.469520 21 O -0.481659 -0.445769 22 O -0.457805 -0.442639 23 O -0.443669 -0.332504 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401416 -0.384037 27 O -0.380392 -0.366198 28 O -0.343878 -0.288710 29 O -0.312835 -0.335546 30 V -0.038822 -0.289052 31 V -0.013122 -0.177981 32 V 0.022817 -0.163546 33 V 0.030635 -0.238996 34 V 0.040735 -0.195673 35 V 0.088665 -0.205882 36 V 0.100919 -0.068864 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156064 -0.225794 40 V 0.165490 -0.197083 41 V 0.179587 -0.216206 42 V 0.185506 -0.207824 43 V 0.189864 -0.214368 44 V 0.203150 -0.217394 45 V 0.205692 -0.239002 46 V 0.209843 -0.244563 47 V 0.210880 -0.255902 48 V 0.212360 -0.238425 49 V 0.219696 -0.221972 50 V 0.221229 -0.212582 51 V 0.222686 -0.224491 52 V 0.234452 -0.256046 53 V 0.279223 -0.063805 54 V 0.288625 -0.119637 55 V 0.294518 -0.095717 56 V 0.299864 -0.102748 57 V 0.331070 -0.035812 Total kinetic energy from orbitals=-3.430468378480D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.258 -14.941 106.598 18.814 -1.834 37.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000682 0.000000587 -0.000000463 2 6 0.000000912 -0.000000677 0.000000041 3 6 -0.000002989 0.000000758 -0.000001803 4 6 0.000000749 0.000001024 0.000000737 5 6 0.000000957 0.000001602 0.000000476 6 6 -0.000000441 -0.000001268 -0.000000365 7 1 -0.000000469 0.000000403 0.000001850 8 1 -0.000000056 0.000000035 0.000000018 9 1 -0.000000117 0.000000192 -0.000000034 10 6 0.000007543 -0.000001001 0.000002285 11 6 -0.000000732 -0.000001307 0.000000072 12 1 -0.000000018 -0.000000264 0.000000121 13 1 -0.000000149 0.000000024 -0.000000107 14 1 0.000000686 -0.000000349 -0.000000406 15 16 0.000001571 0.000001107 -0.000009647 16 8 -0.000001331 -0.000000160 0.000003015 17 8 -0.000005287 -0.000001378 0.000005161 18 1 -0.000000381 0.000000537 -0.000000622 19 1 0.000000235 0.000000134 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009647 RMS 0.000002128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765953 -1.139723 -0.433616 2 6 0 -1.614127 -1.555136 0.141624 3 6 0 -0.632061 -0.606605 0.667671 4 6 0 -0.934261 0.819750 0.535301 5 6 0 -2.180801 1.198894 -0.125890 6 6 0 -3.058485 0.273216 -0.575758 7 1 0 1.201616 -0.464661 1.803860 8 1 0 -3.505559 -1.848090 -0.807162 9 1 0 -1.384848 -2.614255 0.252865 10 6 0 0.573373 -1.047298 1.138198 11 6 0 -0.021111 1.772336 0.884818 12 1 0 -2.378086 2.266452 -0.230917 13 1 0 -3.995348 0.552738 -1.052565 14 1 0 -0.134863 2.813601 0.607976 15 16 0 1.942563 -0.165597 -0.591531 16 8 0 1.424276 1.184653 -0.548281 17 8 0 3.208572 -0.653009 -0.150506 18 1 0 0.820865 1.595890 1.544104 19 1 0 0.834407 -2.097582 1.157530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.459786 1.463178 0.000000 4 C 2.851917 2.501456 1.464013 0.000000 5 C 2.430273 2.824423 2.507621 1.461091 0.000000 6 C 1.449888 2.437966 2.864915 2.458756 1.352623 7 H 4.604738 3.446821 2.161815 2.796591 4.234630 8 H 1.090108 2.136242 3.460261 3.940958 3.391640 9 H 2.133764 1.089346 2.183898 3.474937 3.913706 10 C 3.691916 2.456871 1.366996 2.474331 3.772105 11 C 4.213374 3.763258 2.465720 1.365074 2.452475 12 H 3.434175 3.914966 3.480018 2.182812 1.090703 13 H 2.181499 3.396975 3.951581 3.458738 2.137481 14 H 4.861721 4.635901 3.456672 2.149364 2.707712 15 S 4.810819 3.888236 2.899787 3.242957 4.368156 16 O 4.793110 4.149013 2.985912 2.621069 3.629766 17 O 6.001000 4.915038 3.927089 4.449991 5.698728 18 H 4.925467 4.221978 2.780308 2.168074 3.457815 19 H 4.051152 2.705852 2.147907 3.467879 4.648161 6 7 8 9 10 6 C 0.000000 7 H 4.935130 0.000000 8 H 2.180220 5.557770 0.000000 9 H 3.438773 3.703530 2.491602 0.000000 10 C 4.227505 1.085017 4.589486 2.659661 0.000000 11 C 3.688670 2.709955 5.302043 4.636952 2.892741 12 H 2.134209 4.941008 4.304963 5.004185 4.643978 13 H 1.087746 6.016868 2.462538 4.306820 5.313452 14 H 4.049982 3.736752 5.924152 5.581235 3.960969 15 S 5.020287 2.525141 5.706077 4.216704 2.375718 16 O 4.574563 2.881385 5.793775 4.792152 2.924014 17 O 6.349389 2.807649 6.851202 5.010858 2.959813 18 H 4.614395 2.111471 6.008943 4.925219 2.685601 19 H 4.876431 1.794162 4.770489 2.451625 1.082409 11 12 13 14 15 11 C 0.000000 12 H 2.654120 0.000000 13 H 4.586441 2.495487 0.000000 14 H 1.083427 2.456658 4.772027 0.000000 15 S 3.129090 4.971208 5.998945 3.824936 0.000000 16 O 2.118558 3.965977 5.479594 2.534031 1.446951 17 O 4.169538 6.304005 7.359620 4.875576 1.426483 18 H 1.083843 3.719361 5.570167 1.809026 2.986968 19 H 3.972726 5.593988 5.935929 5.035992 2.831923 16 17 18 19 16 O 0.000000 17 O 2.592092 0.000000 18 H 2.216145 3.691937 0.000000 19 H 3.745772 3.071548 3.713672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973712 0.6881686 0.5905008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9602158531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.090161 0.002153 0.034681 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387193693825E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078603 0.000009576 -0.000124382 2 6 0.000056425 -0.000054347 -0.000016056 3 6 -0.000390508 0.000073560 0.000133942 4 6 -0.000484048 -0.000070719 0.000210157 5 6 -0.000124068 0.000083161 0.000060254 6 6 -0.000090640 -0.000130976 -0.000125950 7 1 -0.000081366 -0.000061493 -0.000017739 8 1 0.000001533 -0.000001239 -0.000015617 9 1 -0.000000702 -0.000007067 -0.000016551 10 6 -0.000560845 -0.000328292 0.001383575 11 6 -0.000921796 0.000624482 0.001406313 12 1 -0.000022614 0.000002071 -0.000011630 13 1 0.000001068 -0.000012077 -0.000024980 14 1 -0.000206444 0.000049539 0.000265780 15 16 0.001740578 0.000020757 -0.001576419 16 8 0.001258879 0.000166519 -0.001503989 17 8 0.000155746 -0.000420478 -0.000110160 18 1 -0.000164715 0.000090260 -0.000072772 19 1 -0.000087880 -0.000033236 0.000156223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740578 RMS 0.000528382 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 = 0.000003300 at pt 18 Maximum DWI gradient std dev = 0.071002578 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765797 -1.140825 -0.434700 2 6 0 -1.614965 -1.555855 0.140553 3 6 0 -0.632829 -0.607408 0.670748 4 6 0 -0.936509 0.822328 0.538790 5 6 0 -2.183869 1.199174 -0.125963 6 6 0 -3.059104 0.273269 -0.576992 7 1 0 1.201276 -0.462240 1.803353 8 1 0 -3.505332 -1.848603 -0.809351 9 1 0 -1.384835 -2.614936 0.251056 10 6 0 0.563124 -1.050545 1.152988 11 6 0 -0.036341 1.777461 0.900061 12 1 0 -2.381293 2.266692 -0.231594 13 1 0 -3.995473 0.551274 -1.055808 14 1 0 -0.157379 2.820872 0.635625 15 16 0 1.949395 -0.164019 -0.598161 16 8 0 1.436163 1.183142 -0.560868 17 8 0 3.209967 -0.656758 -0.151492 18 1 0 0.819723 1.598999 1.539527 19 1 0 0.825254 -2.100338 1.174075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351880 0.000000 3 C 2.460914 1.464667 0.000000 4 C 2.854460 2.504925 1.467576 0.000000 5 C 2.430957 2.825751 2.510819 1.462812 0.000000 6 C 1.451185 2.438463 2.866924 2.460049 1.351578 7 H 4.605109 3.448495 2.160512 2.796311 4.235772 8 H 1.090058 2.135769 3.461580 3.943376 3.391494 9 H 2.133149 1.089415 2.184450 3.478300 3.915104 10 C 3.689257 2.454473 1.363536 2.476649 3.773980 11 C 4.212827 3.765621 2.469005 1.361286 2.449290 12 H 3.435151 3.916327 3.483073 2.183365 1.090747 13 H 2.181990 3.396777 3.953596 3.460271 2.136889 14 H 4.862559 4.639547 3.461271 2.147231 2.704918 15 S 4.818081 3.897123 2.911118 3.254839 4.377801 16 O 4.803457 4.159745 3.000612 2.639887 3.646098 17 O 6.002023 4.916670 3.930089 4.456169 5.704262 18 H 4.925460 4.223499 2.780813 2.165420 3.457641 19 H 4.050243 2.705421 2.146668 3.471220 4.650990 6 7 8 9 10 6 C 0.000000 7 H 4.935367 0.000000 8 H 2.180700 5.558812 0.000000 9 H 3.439559 3.705630 2.491634 0.000000 10 C 4.226801 1.084581 4.586939 2.656190 0.000000 11 C 3.685292 2.713649 5.301352 4.640344 2.901887 12 H 2.133650 4.941951 4.304988 5.005614 4.646582 13 H 1.087815 6.017327 2.461787 4.306764 5.312760 14 H 4.047311 3.740101 5.924589 5.585925 3.971733 15 S 5.027597 2.532960 5.712835 4.224364 2.402956 16 O 4.586453 2.889981 5.802723 4.800276 2.947687 17 O 6.351948 2.809644 6.851899 5.010860 2.976998 18 H 4.613297 2.112792 6.009101 4.927218 2.689858 19 H 4.877344 1.794645 4.769836 2.449749 1.082230 11 12 13 14 15 11 C 0.000000 12 H 2.649301 0.000000 13 H 4.582978 2.495509 0.000000 14 H 1.083182 2.450506 4.768961 0.000000 15 S 3.155497 4.979718 6.005210 3.856203 0.000000 16 O 2.157729 3.981893 5.490619 2.579366 1.442097 17 O 4.191623 6.309926 7.361759 4.904333 1.425253 18 H 1.083333 3.718762 5.569525 1.806860 2.992340 19 H 3.981803 5.597214 5.936568 5.047158 2.855493 16 17 18 19 16 O 0.000000 17 O 2.588282 0.000000 18 H 2.228136 3.696113 0.000000 19 H 3.763572 3.086731 3.717348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829080 0.6852725 0.5889519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5778436520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000381 0.000091 0.000336 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422923389766E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042871 -0.000073886 -0.000187563 2 6 -0.000022294 -0.000080361 -0.000084626 3 6 -0.000353717 0.000025812 0.000338484 4 6 -0.000534674 0.000120111 0.000422989 5 6 -0.000333082 0.000067030 0.000062884 6 6 -0.000119152 -0.000100196 -0.000188835 7 1 -0.000065518 -0.000028217 -0.000001073 8 1 0.000004322 -0.000005126 -0.000028201 9 1 0.000000597 -0.000007792 -0.000022985 10 6 -0.001163181 -0.000416936 0.002060207 11 6 -0.001748740 0.000803410 0.002083738 12 1 -0.000038666 0.000001831 -0.000009256 13 1 0.000001113 -0.000018500 -0.000039012 14 1 -0.000285421 0.000047989 0.000369107 15 16 0.002647286 0.000337020 -0.002448741 16 8 0.002052662 -0.000005405 -0.002300093 17 8 0.000256888 -0.000715824 -0.000189099 18 1 -0.000130202 0.000087350 -0.000062640 19 1 -0.000125350 -0.000038308 0.000224715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647286 RMS 0.000820082 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038893905 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765678 -1.141883 -0.436002 2 6 0 -1.615771 -1.556439 0.139580 3 6 0 -0.634019 -0.607931 0.673892 4 6 0 -0.939199 0.824653 0.542413 5 6 0 -2.187106 1.199368 -0.125735 6 6 0 -3.059844 0.273127 -0.578331 7 1 0 1.199897 -0.459972 1.804215 8 1 0 -3.504844 -1.849255 -0.812009 9 1 0 -1.384673 -2.615461 0.249190 10 6 0 0.553010 -1.053289 1.167854 11 6 0 -0.051054 1.782291 0.915065 12 1 0 -2.384810 2.266811 -0.231960 13 1 0 -3.995565 0.549738 -1.059359 14 1 0 -0.180379 2.827764 0.663918 15 16 0 1.956544 -0.162524 -0.604948 16 8 0 1.447839 1.182134 -0.573425 17 8 0 3.211525 -0.660941 -0.152540 18 1 0 0.817465 1.602496 1.536425 19 1 0 0.815388 -2.102794 1.191776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351088 0.000000 3 C 2.461898 1.465944 0.000000 4 C 2.856674 2.507911 1.470619 0.000000 5 C 2.431557 2.826886 2.513526 1.464276 0.000000 6 C 1.452256 2.438864 2.868616 2.461176 1.350717 7 H 4.605362 3.449816 2.159344 2.796093 4.236732 8 H 1.090010 2.135384 3.462720 3.945476 3.391387 9 H 2.132626 1.089472 2.184955 3.481209 3.916298 10 C 3.686990 2.452369 1.360654 2.478816 3.775721 11 C 4.212525 3.767868 2.472079 1.358213 2.446586 12 H 3.435970 3.917487 3.485683 2.183865 1.090782 13 H 2.182379 3.396595 3.955294 3.461593 2.136398 14 H 4.863301 4.642899 3.465529 2.145466 2.702254 15 S 4.825668 3.906245 2.923155 3.267458 4.387964 16 O 4.813904 4.170595 3.015670 2.659105 3.662452 17 O 6.003217 4.918336 3.933701 4.463010 5.710226 18 H 4.925546 4.225007 2.781503 2.163092 3.457273 19 H 4.049326 2.704839 2.145599 3.474218 4.653501 6 7 8 9 10 6 C 0.000000 7 H 4.935520 0.000000 8 H 2.181086 5.559616 0.000000 9 H 3.440194 3.707322 2.491655 0.000000 10 C 4.226258 1.084179 4.584714 2.653100 0.000000 11 C 3.682476 2.717206 5.300904 4.643507 2.910208 12 H 2.133171 4.942821 4.304989 5.006832 4.649014 13 H 1.087876 6.017673 2.461129 4.306686 5.312223 14 H 4.044833 3.743614 5.924942 5.590262 3.981757 15 S 5.035340 2.542648 5.719676 4.232043 2.430267 16 O 4.598427 2.900199 5.811654 4.808488 2.971513 17 O 6.354829 2.813526 6.852489 5.010646 2.994174 18 H 4.612260 2.114649 6.009334 4.929255 2.694249 19 H 4.878084 1.794935 4.769051 2.447767 1.082069 11 12 13 14 15 11 C 0.000000 12 H 2.645155 0.000000 13 H 4.580034 2.495488 0.000000 14 H 1.082965 2.444746 4.765997 0.000000 15 S 3.181697 4.988802 6.011772 3.888224 0.000000 16 O 2.196012 3.997790 5.501519 2.624921 1.438012 17 O 4.213500 6.316408 7.364116 4.933830 1.424104 18 H 1.082931 3.717939 5.568811 1.805061 2.999713 19 H 3.990134 5.600155 5.937070 5.057725 2.880122 16 17 18 19 16 O 0.000000 17 O 2.585470 0.000000 18 H 2.241772 3.702334 0.000000 19 H 3.782417 3.102837 3.721285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684842 0.6822726 0.5873541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1879733417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470607727789E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030504 -0.000112719 -0.000254391 2 6 -0.000058493 -0.000075334 -0.000106654 3 6 -0.000396830 0.000034133 0.000456592 4 6 -0.000627511 0.000191553 0.000556700 5 6 -0.000471673 0.000047978 0.000109925 6 6 -0.000154027 -0.000113746 -0.000238875 7 1 -0.000072211 -0.000012375 0.000022621 8 1 0.000009158 -0.000008904 -0.000040700 9 1 0.000003084 -0.000006193 -0.000027139 10 6 -0.001455917 -0.000391079 0.002442845 11 6 -0.002116442 0.000856595 0.002420764 12 1 -0.000051394 0.000000172 -0.000003811 13 1 0.000001340 -0.000022837 -0.000050554 14 1 -0.000329390 0.000044319 0.000427542 15 16 0.003259757 0.000467717 -0.002992824 16 8 0.002433528 0.000011002 -0.002718085 17 8 0.000338280 -0.000964346 -0.000234901 18 1 -0.000128714 0.000088766 -0.000041873 19 1 -0.000152041 -0.000034701 0.000272818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259757 RMS 0.000986702 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021732738 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80757 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765567 -1.142924 -0.437575 2 6 0 -1.616549 -1.556876 0.138709 3 6 0 -0.635641 -0.608168 0.677166 4 6 0 -0.942374 0.826754 0.546219 5 6 0 -2.190593 1.199460 -0.125150 6 6 0 -3.060730 0.272781 -0.579790 7 1 0 1.197451 -0.457597 1.806448 8 1 0 -3.504024 -1.850078 -0.815248 9 1 0 -1.384343 -2.615812 0.247294 10 6 0 0.543037 -1.055390 1.182781 11 6 0 -0.065223 1.786736 0.929781 12 1 0 -2.388765 2.266798 -0.231853 13 1 0 -3.995651 0.548101 -1.063231 14 1 0 -0.203396 2.834100 0.692389 15 16 0 1.964044 -0.161065 -0.611929 16 8 0 1.459315 1.181604 -0.585894 17 8 0 3.213204 -0.665665 -0.153639 18 1 0 0.814080 1.606152 1.534913 19 1 0 0.805010 -2.104747 1.210508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462762 1.467025 0.000000 4 C 2.858586 2.510432 1.473172 0.000000 5 C 2.432070 2.827815 2.515772 1.465503 0.000000 6 C 1.453123 2.439170 2.870029 2.462157 1.350026 7 H 4.605521 3.450849 2.158281 2.795815 4.237423 8 H 1.089964 2.135080 3.463706 3.947287 3.391315 9 H 2.132188 1.089520 2.185401 3.483670 3.917276 10 C 3.685116 2.450589 1.358285 2.480751 3.777271 11 C 4.212414 3.769901 2.474825 1.355758 2.444376 12 H 3.436641 3.918433 3.487863 2.184301 1.090810 13 H 2.182685 3.396427 3.956716 3.462727 2.136001 14 H 4.863976 4.645884 3.469334 2.144037 2.699884 15 S 4.833598 3.915659 2.935989 3.280908 4.398749 16 O 4.824424 4.181539 3.031081 2.678751 3.678918 17 O 6.004507 4.919983 3.937912 4.470564 5.716688 18 H 4.925647 4.226356 2.782200 2.161043 3.456772 19 H 4.048494 2.704230 2.144686 3.476827 4.655685 6 7 8 9 10 6 C 0.000000 7 H 4.935553 0.000000 8 H 2.181394 5.560230 0.000000 9 H 3.440685 3.708708 2.491665 0.000000 10 C 4.225854 1.083778 4.582833 2.650443 0.000000 11 C 3.680208 2.720279 5.300651 4.646321 2.917477 12 H 2.132768 4.943474 4.304976 5.007826 4.651192 13 H 1.087931 6.017873 2.460579 4.306594 5.311821 14 H 4.042666 3.746834 5.925254 5.594130 3.990713 15 S 5.043571 2.554240 5.726593 4.239781 2.457654 16 O 4.610511 2.911847 5.820519 4.816738 2.995317 17 O 6.358029 2.819307 6.852862 5.010116 3.011261 18 H 4.611290 2.116545 6.009559 4.931126 2.698382 19 H 4.878704 1.795065 4.768261 2.445860 1.081918 11 12 13 14 15 11 C 0.000000 12 H 2.641723 0.000000 13 H 4.577618 2.495434 0.000000 14 H 1.082783 2.439650 4.763318 0.000000 15 S 3.207604 4.998592 6.018684 3.920466 0.000000 16 O 2.233310 4.013815 5.512335 2.670086 1.434639 17 O 4.235109 6.323568 7.366694 4.963595 1.423043 18 H 1.082575 3.717006 5.568064 1.803597 3.009053 19 H 3.997468 5.602768 5.937494 5.067301 2.905604 16 17 18 19 16 O 0.000000 17 O 2.583674 0.000000 18 H 2.257076 3.710546 0.000000 19 H 3.802010 3.119495 3.725062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541709 0.6791654 0.5857101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7924272523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524208120174E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016429 -0.000134971 -0.000314133 2 6 -0.000077737 -0.000057296 -0.000108035 3 6 -0.000441871 0.000057160 0.000535501 4 6 -0.000703672 0.000221227 0.000642785 5 6 -0.000571275 0.000025163 0.000166935 6 6 -0.000182376 -0.000132469 -0.000271345 7 1 -0.000079357 0.000001505 0.000045791 8 1 0.000014998 -0.000012149 -0.000051933 9 1 0.000005859 -0.000003606 -0.000028513 10 6 -0.001585138 -0.000300362 0.002594524 11 6 -0.002242799 0.000824156 0.002522338 12 1 -0.000061521 -0.000001782 0.000004203 13 1 0.000001290 -0.000025653 -0.000057864 14 1 -0.000341434 0.000033691 0.000445314 15 16 0.003612375 0.000539946 -0.003268210 16 8 0.002579630 0.000055648 -0.002875047 17 8 0.000382704 -0.001149945 -0.000264859 18 1 -0.000127640 0.000085457 -0.000015187 19 1 -0.000165607 -0.000025721 0.000297734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612375 RMS 0.001063156 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015055636 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.07680 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765422 -1.143964 -0.439439 2 6 0 -1.617304 -1.557179 0.137941 3 6 0 -0.637672 -0.608140 0.680624 4 6 0 -0.946022 0.828682 0.550235 5 6 0 -2.194368 1.199458 -0.124209 6 6 0 -3.061758 0.272253 -0.581357 7 1 0 1.194073 -0.454963 1.809853 8 1 0 -3.502829 -1.851072 -0.819118 9 1 0 -1.383848 -2.615994 0.245417 10 6 0 0.533197 -1.056819 1.197686 11 6 0 -0.078908 1.790782 0.944186 12 1 0 -2.393218 2.266663 -0.231189 13 1 0 -3.995760 0.546347 -1.067369 14 1 0 -0.226046 2.839785 0.720545 15 16 0 1.971872 -0.159608 -0.619066 16 8 0 1.470654 1.181445 -0.598246 17 8 0 3.214959 -0.670918 -0.154803 18 1 0 0.809685 1.609804 1.534905 19 1 0 0.794334 -2.106109 1.229938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463527 1.467943 0.000000 4 C 2.860246 2.512556 1.475310 0.000000 5 C 2.432509 2.828564 2.517632 1.466533 0.000000 6 C 1.453831 2.439397 2.871215 2.463017 1.349466 7 H 4.605609 3.451668 2.157293 2.795422 4.237834 8 H 1.089920 2.134839 3.464567 3.948857 3.391268 9 H 2.131817 1.089560 2.185786 3.485742 3.918066 10 C 3.683566 2.449097 1.356319 2.482417 3.778598 11 C 4.212424 3.771676 2.477199 1.353780 2.442602 12 H 3.437191 3.919192 3.489676 2.184672 1.090831 13 H 2.182929 3.396270 3.957913 3.463706 2.135678 14 H 4.864592 4.648475 3.472639 2.142873 2.697883 15 S 4.841816 3.925360 2.949593 3.295161 4.410159 16 O 4.834986 4.192555 3.046829 2.698846 3.695595 17 O 6.005810 4.921577 3.942670 4.478799 5.723641 18 H 4.925715 4.227478 2.782790 2.159221 3.456209 19 H 4.047766 2.703661 2.143898 3.479056 4.657556 6 7 8 9 10 6 C 0.000000 7 H 4.935466 0.000000 8 H 2.181646 5.560709 0.000000 9 H 3.441062 3.709877 2.491670 0.000000 10 C 4.225533 1.083391 4.581248 2.648189 0.000000 11 C 3.678397 2.722725 5.300526 4.648744 2.923657 12 H 2.132425 4.943861 4.304955 5.008625 4.653077 13 H 1.087978 6.017923 2.460127 4.306494 5.311504 14 H 4.040846 3.749492 5.925538 5.597479 3.998454 15 S 5.052262 2.567461 5.733535 4.247590 2.485028 16 O 4.622734 2.924598 5.829277 4.824986 3.018944 17 O 6.361501 2.826745 6.852937 5.009243 3.028199 18 H 4.610388 2.118163 6.009730 4.932721 2.702043 19 H 4.879225 1.795098 4.767524 2.444124 1.081778 11 12 13 14 15 11 C 0.000000 12 H 2.638939 0.000000 13 H 4.575665 2.495361 0.000000 14 H 1.082622 2.435345 4.761013 0.000000 15 S 3.233184 5.009117 6.025943 3.952437 0.000000 16 O 2.269699 4.030129 5.523143 2.714423 1.431809 17 O 4.256443 6.331419 7.369463 4.993174 1.422056 18 H 1.082266 3.716066 5.567323 1.802436 3.020114 19 H 4.003744 5.605044 5.937857 5.075680 2.931600 16 17 18 19 16 O 0.000000 17 O 2.582730 0.000000 18 H 2.273918 3.720504 0.000000 19 H 3.821999 3.136352 3.728438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400517 0.6759644 0.5840273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3941975666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579755790767E-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=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001013 -0.000146839 -0.000365356 2 6 -0.000085917 -0.000035670 -0.000097020 3 6 -0.000483276 0.000084771 0.000587960 4 6 -0.000762724 0.000226669 0.000694760 5 6 -0.000641444 0.000003838 0.000223513 6 6 -0.000203630 -0.000150727 -0.000289063 7 1 -0.000085378 0.000013451 0.000064446 8 1 0.000021193 -0.000014664 -0.000061658 9 1 0.000008424 -0.000000857 -0.000027803 10 6 -0.001606112 -0.000182680 0.002592527 11 6 -0.002223064 0.000747626 0.002478250 12 1 -0.000069618 -0.000003605 0.000013358 13 1 0.000000862 -0.000027448 -0.000061499 14 1 -0.000331770 0.000022003 0.000434346 15 16 0.003773770 0.000574642 -0.003353096 16 8 0.002586128 0.000103162 -0.002864198 17 8 0.000396624 -0.001278227 -0.000284716 18 1 -0.000126688 0.000078775 0.000011156 19 1 -0.000168394 -0.000014219 0.000304093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773770 RMS 0.001080285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011744900 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34603 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765204 -1.145020 -0.441612 2 6 0 -1.618041 -1.557362 0.137282 3 6 0 -0.640099 -0.607869 0.684311 4 6 0 -0.950139 0.830477 0.554484 5 6 0 -2.198464 1.199371 -0.122908 6 6 0 -3.062923 0.271555 -0.583022 7 1 0 1.189875 -0.451963 1.814257 8 1 0 -3.501214 -1.852235 -0.823670 9 1 0 -1.383193 -2.616020 0.243600 10 6 0 0.523492 -1.057565 1.212491 11 6 0 -0.092161 1.794439 0.958255 12 1 0 -2.398226 2.266419 -0.229902 13 1 0 -3.995921 0.544460 -1.071718 14 1 0 -0.248030 2.844791 0.747969 15 16 0 1.980004 -0.158134 -0.626327 16 8 0 1.481921 1.181582 -0.610454 17 8 0 3.216752 -0.676691 -0.156046 18 1 0 0.804374 1.613336 1.536313 19 1 0 0.783566 -2.106817 1.249746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464206 1.468723 0.000000 4 C 2.861688 2.514344 1.477098 0.000000 5 C 2.432887 2.829163 2.519171 1.467398 0.000000 6 C 1.454414 2.439561 2.872211 2.463771 1.349014 7 H 4.605641 3.452324 2.156360 2.794877 4.237965 8 H 1.089877 2.134647 3.465319 3.950220 3.391243 9 H 2.131504 1.089594 2.186112 3.487481 3.918699 10 C 3.682286 2.447863 1.354675 2.483801 3.779695 11 C 4.212506 3.773178 2.479186 1.352176 2.441215 12 H 3.437647 3.919797 3.491179 2.184982 1.090845 13 H 2.183126 3.396122 3.958919 3.464553 2.135416 14 H 4.865169 4.650679 3.475433 2.141928 2.696298 15 S 4.850264 3.935335 2.963945 3.310197 4.422199 16 O 4.845582 4.203652 3.062927 2.719426 3.712581 17 O 6.007052 4.923093 3.947940 4.487693 5.731079 18 H 4.925709 4.228322 2.783193 2.157585 3.455635 19 H 4.047161 2.703182 2.143218 3.480923 4.659138 6 7 8 9 10 6 C 0.000000 7 H 4.935252 0.000000 8 H 2.181856 5.561091 0.000000 9 H 3.441349 3.710901 2.491675 0.000000 10 C 4.225257 1.083025 4.579925 2.646314 0.000000 11 C 3.676973 2.724459 5.300484 4.650768 2.928752 12 H 2.132134 4.943951 4.304934 5.009262 4.654654 13 H 1.088019 6.017822 2.459758 4.306395 5.311232 14 H 4.039394 3.751417 5.925818 5.600307 4.004923 15 S 5.061385 2.582070 5.740442 4.255475 2.512300 16 O 4.635139 2.938194 5.837906 4.833225 3.042284 17 O 6.365202 2.835635 6.852641 5.008014 3.044931 18 H 4.609549 2.119274 6.009808 4.933965 2.705082 19 H 4.879669 1.795078 4.766886 2.442634 1.081646 11 12 13 14 15 11 C 0.000000 12 H 2.636744 0.000000 13 H 4.574120 2.495280 0.000000 14 H 1.082476 2.431890 4.759146 0.000000 15 S 3.258421 5.020410 6.033547 3.983765 0.000000 16 O 2.305250 4.046880 5.534026 2.757591 1.429398 17 O 4.277505 6.339979 7.372402 5.022229 1.421130 18 H 1.082000 3.715196 5.566610 1.801533 3.032693 19 H 4.008948 5.606992 5.938178 5.082755 2.957783 16 17 18 19 16 O 0.000000 17 O 2.582499 0.000000 18 H 2.292181 3.732006 0.000000 19 H 3.842085 3.153079 3.731233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261792 0.6726815 0.5823102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9953499664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634735662953E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021665 -0.000152423 -0.000406807 2 6 -0.000087573 -0.000015520 -0.000079384 3 6 -0.000516538 0.000110346 0.000622054 4 6 -0.000803933 0.000220068 0.000722429 5 6 -0.000689221 -0.000014017 0.000273588 6 6 -0.000217706 -0.000165267 -0.000294703 7 1 -0.000089109 0.000023621 0.000077712 8 1 0.000027292 -0.000016369 -0.000069689 9 1 0.000010532 0.000001624 -0.000025663 10 6 -0.001559351 -0.000062380 0.002491448 11 6 -0.002121939 0.000654088 0.002347662 12 1 -0.000075959 -0.000005150 0.000022522 13 1 0.000000124 -0.000028510 -0.000062197 14 1 -0.000308915 0.000012129 0.000404758 15 16 0.003795728 0.000583869 -0.003307285 16 8 0.002514939 0.000142237 -0.002749428 17 8 0.000387469 -0.001356011 -0.000297642 18 1 -0.000124464 0.000070050 0.000034162 19 1 -0.000163041 -0.000002383 0.000296463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795728 RMS 0.001059448 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= -0.0000080390 Current lowest Hessian eigenvalue = 0.0000445923 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009884740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61526 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764880 -1.146103 -0.444109 2 6 0 -1.618761 -1.557440 0.136739 3 6 0 -0.642909 -0.607375 0.688264 4 6 0 -0.954723 0.832173 0.558986 5 6 0 -2.202905 1.199210 -0.121248 6 6 0 -3.064221 0.270701 -0.584770 7 1 0 1.184962 -0.448534 1.819502 8 1 0 -3.499144 -1.853562 -0.828944 9 1 0 -1.382387 -2.615905 0.241882 10 6 0 0.513935 -1.057642 1.227119 11 6 0 -0.105032 1.797737 0.971961 12 1 0 -2.403837 2.266077 -0.227943 13 1 0 -3.996155 0.542427 -1.076226 14 1 0 -0.269148 2.849148 0.774325 15 16 0 1.988408 -0.156638 -0.633680 16 8 0 1.493188 1.181961 -0.622490 17 8 0 3.218550 -0.682960 -0.157380 18 1 0 0.798233 1.616682 1.539029 19 1 0 0.772890 -2.106844 1.269625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464803 1.469385 0.000000 4 C 2.862943 2.515848 1.478593 0.000000 5 C 2.433217 2.829647 2.520445 1.468126 0.000000 6 C 1.454897 2.439678 2.873044 2.464429 1.348646 7 H 4.605625 3.452858 2.155468 2.794166 4.237831 8 H 1.089835 2.134495 3.465974 3.951405 3.391236 9 H 2.131241 1.089622 2.186385 3.488939 3.919211 10 C 3.681230 2.446859 1.353290 2.484907 3.780568 11 C 4.212628 3.774412 2.480797 1.350865 2.440166 12 H 3.438030 3.920283 3.492424 2.185239 1.090854 13 H 2.183288 3.395987 3.959763 3.465282 2.135203 14 H 4.865726 4.652526 3.477737 2.141162 2.695138 15 S 4.858881 3.945563 2.979015 3.325992 4.434864 16 O 4.856216 4.214851 3.079400 2.740530 3.729966 17 O 6.008173 4.924510 3.953693 4.497223 5.738993 18 H 4.925605 4.228869 2.783365 2.156106 3.455088 19 H 4.046692 2.702826 2.142633 3.482453 4.660459 6 7 8 9 10 6 C 0.000000 7 H 4.934914 0.000000 8 H 2.182034 5.561404 0.000000 9 H 3.441571 3.711827 2.491685 0.000000 10 C 4.225002 1.082685 4.578830 2.644790 0.000000 11 C 3.675874 2.725462 5.300494 4.652406 2.932817 12 H 2.131890 4.943746 4.304918 5.009774 4.655933 13 H 1.088055 6.017576 2.459458 4.306304 5.310982 14 H 4.038312 3.752538 5.926114 5.602643 4.010144 15 S 5.070905 2.597851 5.747252 4.263433 2.539380 16 O 4.647772 2.952430 5.846400 4.841472 3.065259 17 O 6.369092 2.845785 6.851913 5.006426 3.061399 18 H 4.608768 2.119750 6.009770 4.934824 2.707420 19 H 4.880053 1.795037 4.766383 2.441437 1.081522 11 12 13 14 15 11 C 0.000000 12 H 2.635074 0.000000 13 H 4.572932 2.495201 0.000000 14 H 1.082340 2.429282 4.757739 0.000000 15 S 3.283315 5.032493 6.041484 4.014199 0.000000 16 O 2.340035 4.064207 5.545066 2.799363 1.427310 17 O 4.298309 6.349254 7.375487 5.050534 1.420255 18 H 1.081774 3.714453 5.565945 1.800847 3.046612 19 H 4.013116 5.608631 5.938471 5.088519 2.983850 16 17 18 19 16 O 0.000000 17 O 2.582853 0.000000 18 H 2.311733 3.744874 0.000000 19 H 3.862016 3.169391 3.733345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125853 0.6693289 0.5805608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5973291252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687623066540E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043917 -0.000153969 -0.000437763 2 6 -0.000085511 0.000001117 -0.000058883 3 6 -0.000539988 0.000131024 0.000641728 4 6 -0.000828265 0.000207938 0.000732258 5 6 -0.000719176 -0.000028073 0.000314520 6 6 -0.000225248 -0.000175191 -0.000290943 7 1 -0.000090386 0.000031849 0.000085966 8 1 0.000032948 -0.000017267 -0.000075862 9 1 0.000012109 0.000003667 -0.000022663 10 6 -0.001472127 0.000045980 0.002330900 11 6 -0.001980096 0.000560729 0.002170195 12 1 -0.000080684 -0.000006432 0.000030899 13 1 -0.000000769 -0.000029017 -0.000060745 14 1 -0.000279642 0.000005345 0.000364989 15 16 0.003718666 0.000573323 -0.003176388 16 8 0.002404498 0.000171113 -0.002574597 17 8 0.000362716 -0.001391159 -0.000305222 18 1 -0.000120767 0.000060754 0.000052403 19 1 -0.000152198 0.000008266 0.000279207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718666 RMS 0.001015326 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008543547 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88450 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764422 -1.147219 -0.446930 2 6 0 -1.619466 -1.557431 0.136318 3 6 0 -0.646090 -0.606678 0.692505 4 6 0 -0.959765 0.833798 0.563752 5 6 0 -2.207709 1.198982 -0.119231 6 6 0 -3.065646 0.269700 -0.586586 7 1 0 1.179432 -0.444661 1.825449 8 1 0 -3.496591 -1.855043 -0.834960 9 1 0 -1.381439 -2.615664 0.240294 10 6 0 0.504543 -1.057085 1.241500 11 6 0 -0.117572 1.800725 0.985279 12 1 0 -2.410083 2.265644 -0.225287 13 1 0 -3.996479 0.540236 -1.080846 14 1 0 -0.289299 2.852928 0.799373 15 16 0 1.997050 -0.155125 -0.641096 16 8 0 1.504522 1.182545 -0.634326 17 8 0 3.220325 -0.689696 -0.158812 18 1 0 0.791349 1.619823 1.542920 19 1 0 0.762463 -2.106194 1.289295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465325 1.469945 0.000000 4 C 2.864034 2.517118 1.479844 0.000000 5 C 2.433511 2.830044 2.521503 1.468738 0.000000 6 C 1.455301 2.439762 2.873737 2.464999 1.348347 7 H 4.605570 3.453296 2.154610 2.793295 4.237460 8 H 1.089795 2.134374 3.466543 3.952435 3.391246 9 H 2.131021 1.089645 2.186609 3.490161 3.919631 10 C 3.680360 2.446056 1.352117 2.485756 3.781236 11 C 4.212768 3.775399 2.482063 1.349787 2.439408 12 H 3.438360 3.920680 3.493457 2.185449 1.090858 13 H 2.183420 3.395864 3.960466 3.465908 2.135029 14 H 4.866280 4.654058 3.479596 2.140544 2.694378 15 S 4.867604 3.956012 2.994759 3.342512 4.448140 16 O 4.866908 4.226188 3.096277 2.762196 3.747833 17 O 6.009120 4.925814 3.959899 4.507359 5.747367 18 H 4.925396 4.229125 2.783297 2.154763 3.454592 19 H 4.046359 2.702607 2.142132 3.483681 4.661551 6 7 8 9 10 6 C 0.000000 7 H 4.934462 0.000000 8 H 2.182187 5.561667 0.000000 9 H 3.441746 3.712686 2.491703 0.000000 10 C 4.224750 1.082374 4.577936 2.643580 0.000000 11 C 3.675043 2.725777 5.300536 4.653693 2.935942 12 H 2.131687 4.943267 4.304911 5.010194 4.656935 13 H 1.088087 6.017195 2.459210 4.306223 5.310738 14 H 4.037580 3.752878 5.926446 5.604538 4.014208 15 S 5.080782 2.614608 5.753903 4.271451 2.566180 16 O 4.660687 2.967149 5.854769 4.849755 3.087819 17 O 6.373136 2.857023 6.850705 5.004485 3.077551 18 H 4.608040 2.119557 6.009612 4.935301 2.709049 19 H 4.880392 1.794998 4.766033 2.440549 1.081405 11 12 13 14 15 11 C 0.000000 12 H 2.633862 0.000000 13 H 4.572049 2.495129 0.000000 14 H 1.082211 2.427459 4.756780 0.000000 15 S 3.307880 5.045378 6.049736 4.043602 0.000000 16 O 2.374122 4.082224 5.556344 2.839624 1.425479 17 O 4.318877 6.359241 7.378695 5.077968 1.419424 18 H 1.081585 3.713867 5.565335 1.800336 3.061712 19 H 4.016330 5.609989 5.938745 5.093046 3.009533 16 17 18 19 16 O 0.000000 17 O 2.583676 0.000000 18 H 2.332430 3.758949 0.000000 19 H 3.881594 3.185053 3.734750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992866 0.6659187 0.5787802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2010966653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737564742872E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065801 -0.000152710 -0.000457790 2 6 -0.000081405 0.000013926 -0.000038213 3 6 -0.000553051 0.000146086 0.000648859 4 6 -0.000837326 0.000193783 0.000728557 5 6 -0.000734624 -0.000038854 0.000345549 6 6 -0.000227265 -0.000180693 -0.000280252 7 1 -0.000089507 0.000037968 0.000090040 8 1 0.000037902 -0.000017432 -0.000080047 9 1 0.000013178 0.000005255 -0.000019275 10 6 -0.001363052 0.000135009 0.002139194 11 6 -0.001823040 0.000477347 0.001972383 12 1 -0.000083896 -0.000007533 0.000037998 13 1 -0.000001677 -0.000029080 -0.000057858 14 1 -0.000248771 0.000001650 0.000321432 15 16 0.003573988 0.000546931 -0.002994339 16 8 0.002278175 0.000191099 -0.002369531 17 8 0.000328624 -0.001391728 -0.000308304 18 1 -0.000115850 0.000052092 0.000065464 19 1 -0.000138202 0.000016884 0.000256132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573988 RMS 0.000957977 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007517301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15374 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763812 -1.148373 -0.450068 2 6 0 -1.620156 -1.557347 0.136024 3 6 0 -0.649621 -0.605796 0.697038 4 6 0 -0.965249 0.835373 0.568783 5 6 0 -2.212883 1.198694 -0.116865 6 6 0 -3.067193 0.268562 -0.588452 7 1 0 1.173378 -0.440359 1.831975 8 1 0 -3.493544 -1.856668 -0.841708 9 1 0 -1.380359 -2.615312 0.238859 10 6 0 0.495336 -1.055945 1.255571 11 6 0 -0.129832 1.803466 0.998187 12 1 0 -2.416983 2.265124 -0.221926 13 1 0 -3.996907 0.537882 -1.085538 14 1 0 -0.308475 2.856226 0.822970 15 16 0 2.005890 -0.153607 -0.648546 16 8 0 1.515994 1.183311 -0.645934 17 8 0 3.222055 -0.696863 -0.160347 18 1 0 0.783803 1.622787 1.547834 19 1 0 0.752407 -2.104902 1.308518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465776 1.470417 0.000000 4 C 2.864985 2.518193 1.480892 0.000000 5 C 2.433777 2.830378 2.522382 1.469254 0.000000 6 C 1.455642 2.439820 2.874307 2.465489 1.348104 7 H 4.605483 3.453657 2.153781 2.792288 4.236890 8 H 1.089757 2.134276 3.467033 3.953334 3.391272 9 H 2.130839 1.089664 2.186793 3.491189 3.919984 10 C 3.679646 2.445423 1.351117 2.486377 3.781722 11 C 4.212915 3.776170 2.483026 1.348893 2.438891 12 H 3.438649 3.921014 3.494317 2.185622 1.090857 13 H 2.183529 3.395753 3.961048 3.466443 2.134886 14 H 4.866840 4.655323 3.481069 2.140049 2.693970 15 S 4.876373 3.966642 3.011114 3.359708 4.462000 16 O 4.877690 4.237700 3.113578 2.784451 3.766255 17 O 6.009859 4.926995 3.966520 4.518063 5.756177 18 H 4.925091 4.229123 2.783009 2.153542 3.454158 19 H 4.046155 2.702520 2.141706 3.484647 4.662446 6 7 8 9 10 6 C 0.000000 7 H 4.933911 0.000000 8 H 2.182318 5.561895 0.000000 9 H 3.441886 3.713491 2.491730 0.000000 10 C 4.224494 1.082095 4.577215 2.642643 0.000000 11 C 3.674431 2.725493 5.300599 4.654675 2.938251 12 H 2.131520 4.942554 4.304914 5.010546 4.657693 13 H 1.088115 6.016700 2.459002 4.306156 5.310491 14 H 4.037158 3.752527 5.926819 5.606055 4.017255 15 S 5.090972 2.632165 5.760338 4.279505 2.592615 16 O 4.673935 2.982235 5.863043 4.858113 3.109941 17 O 6.377300 2.869185 6.848991 5.002203 3.093342 18 H 4.607365 2.118744 6.009344 4.935433 2.710025 19 H 4.880693 1.794972 4.765836 2.439955 1.081295 11 12 13 14 15 11 C 0.000000 12 H 2.633033 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.082090 2.426317 4.756222 0.000000 15 S 3.332143 5.059058 6.058274 4.071946 0.000000 16 O 2.407587 4.101026 5.567936 2.878371 1.423851 17 O 4.339239 6.369922 7.382004 5.104508 1.418634 18 H 1.081428 3.713446 5.564787 1.799964 3.077850 19 H 4.018705 5.611098 5.939005 5.096471 3.034612 16 17 18 19 16 O 0.000000 17 O 2.584858 0.000000 18 H 2.354116 3.774087 0.000000 19 H 3.900678 3.199891 3.735495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862892 0.6624633 0.5769683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8072594062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784155003379E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085523 -0.000149422 -0.000466939 2 6 -0.000076091 0.000023419 -0.000019332 3 6 -0.000555851 0.000155912 0.000644503 4 6 -0.000833070 0.000179464 0.000714292 5 6 -0.000738186 -0.000047129 0.000366856 6 6 -0.000224984 -0.000182394 -0.000264662 7 1 -0.000086878 0.000041995 0.000090902 8 1 0.000041955 -0.000016984 -0.000082164 9 1 0.000013823 0.000006440 -0.000015872 10 6 -0.001244877 0.000202377 0.001936137 11 6 -0.001666318 0.000408323 0.001771805 12 1 -0.000085707 -0.000008541 0.000043572 13 1 -0.000002501 -0.000028790 -0.000054100 14 1 -0.000219360 0.000000388 0.000278485 15 16 0.003386133 0.000508329 -0.002785749 16 8 0.002149509 0.000204163 -0.002154234 17 8 0.000289944 -0.001365530 -0.000307467 18 1 -0.000110153 0.000044791 0.000073656 19 1 -0.000122911 0.000023188 0.000230312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386133 RMS 0.000894248 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006714102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42298 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763044 -1.149567 -0.453500 2 6 0 -1.620828 -1.557199 0.135852 3 6 0 -0.653470 -0.604748 0.701849 4 6 0 -0.971149 0.836918 0.574069 5 6 0 -2.218424 1.198348 -0.114162 6 6 0 -3.068854 0.267293 -0.590352 7 1 0 1.166887 -0.435676 1.838975 8 1 0 -3.490012 -1.858423 -0.849143 9 1 0 -1.379154 -2.614860 0.237588 10 6 0 0.486330 -1.054285 1.269278 11 6 0 -0.141871 1.806030 1.010675 12 1 0 -2.424539 2.264519 -0.217877 13 1 0 -3.997444 0.535360 -1.090264 14 1 0 -0.326746 2.859151 0.845065 15 16 0 2.014885 -0.152104 -0.656007 16 8 0 1.527669 1.184242 -0.657290 17 8 0 3.223721 -0.704416 -0.161983 18 1 0 0.775674 1.625636 1.553610 19 1 0 0.742805 -2.103024 1.327107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466163 1.470815 0.000000 4 C 2.865817 2.519110 1.481772 0.000000 5 C 2.434022 2.830666 2.523115 1.469690 0.000000 6 C 1.455933 2.439862 2.874773 2.465911 1.347906 7 H 4.605370 3.453953 2.152984 2.791179 4.236167 8 H 1.089721 2.134198 3.467455 3.954120 3.391310 9 H 2.130689 1.089680 2.186940 3.492057 3.920288 10 C 3.679058 2.444931 1.350261 2.486807 3.782057 11 C 4.213064 3.776763 2.483738 1.348148 2.438567 12 H 3.438907 3.921301 3.495035 2.185764 1.090853 13 H 2.183619 3.395655 3.961524 3.466901 2.134769 14 H 4.867406 4.656369 3.482220 2.139654 2.693850 15 S 4.885135 3.977403 3.027999 3.377521 4.476407 16 O 4.888600 4.249424 3.131311 2.807306 3.785288 17 O 6.010366 4.928042 3.973506 4.529284 5.765392 18 H 4.924709 4.228912 2.782546 2.152432 3.453789 19 H 4.046062 2.702549 2.141346 3.485393 4.663174 6 7 8 9 10 6 C 0.000000 7 H 4.933284 0.000000 8 H 2.182434 5.562094 0.000000 9 H 3.442002 3.714244 2.491766 0.000000 10 C 4.224231 1.081845 4.576640 2.641933 0.000000 11 C 3.673993 2.724734 5.300678 4.655406 2.939884 12 H 2.131382 4.941663 4.304925 5.010850 4.658245 13 H 1.088141 6.016117 2.458826 4.306103 5.310239 14 H 4.036992 3.751624 5.927233 5.607262 4.019457 15 S 5.101432 2.650368 5.766516 4.287561 2.618613 16 O 4.687569 2.997605 5.871264 4.866580 3.131622 17 O 6.381553 2.882121 6.846761 4.999592 3.108734 18 H 4.606741 2.117426 6.008990 4.935282 2.710451 19 H 4.880963 1.794966 4.765777 2.439619 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.632513 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081975 2.425731 4.755999 0.000000 15 S 3.356146 5.073511 6.067065 4.099282 0.000000 16 O 2.440510 4.120684 5.579909 2.915690 1.422393 17 O 4.359435 6.381265 7.385389 5.130202 1.417883 18 H 1.081300 3.713179 5.564299 1.799701 3.094901 19 H 4.020384 5.611994 5.939252 5.098969 3.058924 16 17 18 19 16 O 0.000000 17 O 2.586300 0.000000 18 H 2.376637 3.790164 0.000000 19 H 3.919178 3.213789 3.735678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735922 0.6589746 0.5751250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4161685014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827278612252E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101776 -0.000144649 -0.000465707 2 6 -0.000069897 0.000030354 -0.000003607 3 6 -0.000549086 0.000161366 0.000629719 4 6 -0.000817680 0.000165943 0.000691663 5 6 -0.000732075 -0.000053583 0.000379024 6 6 -0.000219696 -0.000181066 -0.000245734 7 1 -0.000083024 0.000044123 0.000089451 8 1 0.000044987 -0.000016066 -0.000082255 9 1 0.000014167 0.000007305 -0.000012740 10 6 -0.001126106 0.000249142 0.001735074 11 6 -0.001518770 0.000354253 0.001579733 12 1 -0.000086246 -0.000009516 0.000047539 13 1 -0.000003208 -0.000028223 -0.000049872 14 1 -0.000193030 0.000000704 0.000238835 15 16 0.003173956 0.000461263 -0.002567931 16 8 0.002025673 0.000212060 -0.001941752 17 8 0.000250048 -0.001319837 -0.000303207 18 1 -0.000104111 0.000039128 0.000077738 19 1 -0.000107677 0.000027300 0.000204031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173956 RMS 0.000828729 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006098745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69222 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762117 -1.150799 -0.457188 2 6 0 -1.621473 -1.556993 0.135794 3 6 0 -0.657597 -0.603545 0.706904 4 6 0 -0.977433 0.838447 0.579590 5 6 0 -2.224324 1.197946 -0.111141 6 6 0 -3.070627 0.265903 -0.592263 7 1 0 1.160040 -0.430672 1.846357 8 1 0 -3.486019 -1.860297 -0.857184 9 1 0 -1.377826 -2.614316 0.236478 10 6 0 0.477542 -1.052174 1.282581 11 6 0 -0.153747 1.808486 1.022741 12 1 0 -2.432736 2.263825 -0.213178 13 1 0 -3.998097 0.532673 -1.094990 14 1 0 -0.344233 2.861806 0.865685 15 16 0 2.023994 -0.150636 -0.663457 16 8 0 1.539607 1.185329 -0.668372 17 8 0 3.225308 -0.712311 -0.163717 18 1 0 0.767028 1.628450 1.560093 19 1 0 0.733706 -2.100631 1.344929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866550 2.519896 1.482514 0.000000 5 C 2.434250 2.830917 2.523727 1.470062 0.000000 6 C 1.456183 2.439889 2.875149 2.466274 1.347743 7 H 4.605238 3.454192 2.152218 2.790009 4.235340 8 H 1.089687 2.134135 3.467819 3.954813 3.391357 9 H 2.130566 1.089694 2.187059 3.492794 3.920553 10 C 3.678574 2.444550 1.349523 2.487086 3.782271 11 C 4.213212 3.777214 2.484253 1.347523 2.438388 12 H 3.439141 3.921552 3.495637 2.185884 1.090846 13 H 2.183694 3.395566 3.961913 3.467294 2.134671 14 H 4.867973 4.657238 3.483112 2.139340 2.693949 15 S 4.893846 3.988242 3.045316 3.395882 4.491317 16 O 4.899685 4.261389 3.149470 2.830763 3.804975 17 O 6.010628 4.928944 3.980800 4.540968 5.774974 18 H 4.924278 4.228547 2.781958 2.151426 3.453482 19 H 4.046058 2.702669 2.141043 3.485961 4.663763 6 7 8 9 10 6 C 0.000000 7 H 4.932608 0.000000 8 H 2.182535 5.562268 0.000000 9 H 3.442099 3.714939 2.491811 0.000000 10 C 4.223963 1.081625 4.576185 2.641402 0.000000 11 C 3.673689 2.723638 5.300767 4.655937 2.940989 12 H 2.131268 4.940651 4.304942 5.011115 4.658633 13 H 1.088165 6.015474 2.458674 4.306061 5.309984 14 H 4.037022 3.750329 5.927677 5.608220 4.020990 15 S 5.112116 2.669083 5.772410 4.295577 2.644116 16 O 4.701637 3.013203 5.879490 4.875188 3.152875 17 O 6.385871 2.895696 6.844026 4.996661 3.123701 18 H 4.606166 2.115748 6.008577 4.934918 2.710454 19 H 4.881203 1.794981 4.765831 2.439488 1.081096 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081867 2.425567 4.756031 0.000000 15 S 3.379938 5.088695 6.076078 4.125723 0.000000 16 O 2.472981 4.141239 5.592328 2.951738 1.421076 17 O 4.379510 6.393222 7.388832 5.155153 1.417171 18 H 1.081196 3.713042 5.563866 1.799520 3.112762 19 H 4.021514 5.612711 5.939483 5.100727 3.082359 16 17 18 19 16 O 0.000000 17 O 2.587914 0.000000 18 H 2.399851 3.807075 0.000000 19 H 3.937053 3.226690 3.735432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611914 0.6554636 0.5732502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0280042952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867001030173E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113805 -0.000138814 -0.000455108 2 6 -0.000062876 0.000035429 0.000008152 3 6 -0.000534004 0.000163415 0.000605905 4 6 -0.000793475 0.000153650 0.000662496 5 6 -0.000718190 -0.000058676 0.000382822 6 6 -0.000212639 -0.000177493 -0.000224601 7 1 -0.000078421 0.000044690 0.000086454 8 1 0.000046945 -0.000014837 -0.000080491 9 1 0.000014339 0.000007929 -0.000010086 10 6 -0.001012186 0.000278326 0.001544452 11 6 -0.001384705 0.000313408 0.001402864 12 1 -0.000085657 -0.000010477 0.000049932 13 1 -0.000003815 -0.000027456 -0.000045428 14 1 -0.000170376 0.000001831 0.000203833 15 16 0.002951727 0.000409476 -0.002352496 16 8 0.001909850 0.000216102 -0.001740192 17 8 0.000211122 -0.001261104 -0.000296038 18 1 -0.000098076 0.000035014 0.000078689 19 1 -0.000093368 0.000029585 0.000178841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951727 RMS 0.000764408 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005657454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96147 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761042 -1.152069 -0.461083 2 6 0 -1.622083 -1.556732 0.135831 3 6 0 -0.661957 -0.602202 0.712157 4 6 0 -0.984064 0.839973 0.585313 5 6 0 -2.230563 1.197486 -0.107831 6 6 0 -3.072509 0.264396 -0.594163 7 1 0 1.152906 -0.425409 1.854049 8 1 0 -3.481611 -1.862277 -0.865724 9 1 0 -1.376368 -2.613685 0.235508 10 6 0 0.468980 -1.049678 1.295455 11 6 0 -0.165517 1.810896 1.034403 12 1 0 -2.441543 2.263038 -0.207891 13 1 0 -3.998876 0.529821 -1.099677 14 1 0 -0.361085 2.864284 0.884918 15 16 0 2.033179 -0.149223 -0.670879 16 8 0 1.551857 1.186564 -0.679166 17 8 0 3.226803 -0.720504 -0.165541 18 1 0 0.757921 1.631309 1.567147 19 1 0 0.725130 -2.097796 1.361902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867198 2.520575 1.483142 0.000000 5 C 2.434462 2.831137 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875452 2.466588 1.347609 7 H 4.605091 3.454379 2.151488 2.788821 4.234456 8 H 1.089655 2.134084 3.468133 3.955427 3.391412 9 H 2.130466 1.089706 2.187153 3.493425 3.920785 10 C 3.678173 2.444254 1.348885 2.487252 3.782392 11 C 4.213359 3.777557 2.484620 1.346994 2.438315 12 H 3.439352 3.921774 3.496143 2.185986 1.090838 13 H 2.183756 3.395487 3.962227 3.467633 2.134589 14 H 4.868532 4.657965 3.483805 2.139089 2.694200 15 S 4.902476 3.999101 3.062963 3.414716 4.506678 16 O 4.910994 4.273616 3.168033 2.854808 3.825342 17 O 6.010647 4.929686 3.988334 4.553051 5.784881 18 H 4.923821 4.228084 2.781301 2.150517 3.453228 19 H 4.046118 2.702852 2.140790 3.486391 4.664238 6 7 8 9 10 6 C 0.000000 7 H 4.931907 0.000000 8 H 2.182624 5.562419 0.000000 9 H 3.442180 3.715569 2.491861 0.000000 10 C 4.223695 1.081432 4.575826 2.641006 0.000000 11 C 3.673485 2.722337 5.300864 4.656319 2.941704 12 H 2.131172 4.939576 4.304964 5.011350 4.658893 13 H 1.088187 6.014800 2.458542 4.306030 5.309728 14 H 4.037192 3.748795 5.928137 5.608982 4.022021 15 S 5.122990 2.688200 5.778013 4.303501 2.669084 16 O 4.716183 3.028992 5.887787 4.883955 3.173725 17 O 6.390233 2.909789 6.840813 4.993411 3.138224 18 H 4.605638 2.113862 6.008131 4.934412 2.710166 19 H 4.881414 1.795015 4.765968 2.439508 1.081008 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081767 2.425702 4.756244 0.000000 15 S 3.403575 5.104557 6.085283 4.151413 0.000000 16 O 2.505091 4.162708 5.605245 2.986713 1.419883 17 O 4.399510 6.405737 7.392318 5.179490 1.416498 18 H 1.081113 3.713006 5.563483 1.799400 3.131348 19 H 4.022236 5.613283 5.939695 5.101923 3.104855 16 17 18 19 16 O 0.000000 17 O 2.589626 0.000000 18 H 2.423645 3.824737 0.000000 19 H 3.954295 3.238577 3.734893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490813 0.6519405 0.5713437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6428478897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903493127004E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121373 -0.000132275 -0.000436610 2 6 -0.000055023 0.000039152 0.000015690 3 6 -0.000512249 0.000162939 0.000574862 4 6 -0.000762725 0.000142713 0.000628441 5 6 -0.000698168 -0.000062663 0.000379153 6 6 -0.000204876 -0.000172386 -0.000202083 7 1 -0.000073470 0.000044096 0.000082519 8 1 0.000047852 -0.000013445 -0.000077165 9 1 0.000014451 0.000008382 -0.000008032 10 6 -0.000906312 0.000293760 0.001369056 11 6 -0.001265478 0.000282980 0.001244565 12 1 -0.000084091 -0.000011407 0.000050856 13 1 -0.000004369 -0.000026559 -0.000040921 14 1 -0.000151344 0.000003202 0.000173895 15 16 0.002729895 0.000356421 -0.002146732 16 8 0.001802880 0.000217174 -0.001554151 17 8 0.000174393 -0.001194731 -0.000286524 18 1 -0.000092294 0.000032146 0.000077504 19 1 -0.000080446 0.000030501 0.000155677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729895 RMS 0.000703130 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005378974 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.23072 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759838 -1.153373 -0.465130 2 6 0 -1.622644 -1.556421 0.135939 3 6 0 -0.666501 -0.600728 0.717553 4 6 0 -0.991003 0.841503 0.591201 5 6 0 -2.237116 1.196969 -0.104271 6 6 0 -3.074504 0.262781 -0.596025 7 1 0 1.145543 -0.419944 1.861991 8 1 0 -3.476843 -1.864353 -0.874634 9 1 0 -1.374767 -2.612971 0.234641 10 6 0 0.460650 -1.046857 1.307888 11 6 0 -0.177239 1.813311 1.045688 12 1 0 -2.450913 2.262157 -0.202099 13 1 0 -3.999793 0.526808 -1.104282 14 1 0 -0.377458 2.866659 0.902894 15 16 0 2.042407 -0.147881 -0.678260 16 8 0 1.564459 1.187941 -0.689666 17 8 0 3.228194 -0.728956 -0.167445 18 1 0 0.748391 1.634283 1.574670 19 1 0 0.717075 -2.094586 1.377991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521165 1.483677 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875694 2.466861 1.347497 7 H 4.604934 3.454518 2.150796 2.787648 4.233554 8 H 1.089625 2.134042 3.468405 3.955974 3.391470 9 H 2.130382 1.089718 2.187229 3.493967 3.920988 10 C 3.677837 2.444020 1.348331 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346545 2.438315 12 H 3.439544 3.921968 3.496569 2.186074 1.090828 13 H 2.183807 3.395413 3.962482 3.467927 2.134518 14 H 4.869074 4.658577 3.484346 2.138889 2.694545 15 S 4.911007 4.009925 3.080835 3.433946 4.522433 16 O 4.922572 4.286113 3.186971 2.879414 3.846394 17 O 6.010430 4.930250 3.996037 4.565469 5.795066 18 H 4.923361 4.227569 2.780619 2.149698 3.453019 19 H 4.046220 2.703072 2.140577 3.486715 4.664619 6 7 8 9 10 6 C 0.000000 7 H 4.931203 0.000000 8 H 2.182704 5.562543 0.000000 9 H 3.442247 3.716127 2.491916 0.000000 10 C 4.223429 1.081263 4.575538 2.640706 0.000000 11 C 3.673352 2.720943 5.300966 4.656592 2.942145 12 H 2.131091 4.938484 4.304987 5.011557 4.659059 13 H 1.088207 6.014117 2.458428 4.306007 5.309477 14 H 4.037449 3.747153 5.928597 5.609593 4.022692 15 S 5.134023 2.707630 5.783335 4.311280 2.693491 16 O 4.731244 3.044953 5.896222 4.892885 3.194203 17 O 6.394625 2.924301 6.837160 4.989833 3.152295 18 H 4.605156 2.111902 6.007674 4.933827 2.709701 19 H 4.881597 1.795067 4.766159 2.439626 1.080927 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081674 2.426035 4.756571 0.000000 15 S 3.427112 5.121029 6.094660 4.176511 0.000000 16 O 2.536938 4.185078 5.618711 3.020825 1.418797 17 O 4.419478 6.418739 7.395837 5.203345 1.415864 18 H 1.081047 3.713042 5.563141 1.799325 3.150600 19 H 4.022671 5.613736 5.939885 5.102712 3.126393 16 17 18 19 16 O 0.000000 17 O 2.591374 0.000000 18 H 2.447939 3.843083 0.000000 19 H 3.970925 3.249467 3.734183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372567 0.6484137 0.5694061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2607393635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936980861184E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124678 -0.000125340 -0.000411985 2 6 -0.000046388 0.000041867 0.000019245 3 6 -0.000485645 0.000160636 0.000538622 4 6 -0.000727520 0.000133098 0.000591095 5 6 -0.000673403 -0.000065655 0.000369076 6 6 -0.000197187 -0.000166354 -0.000178859 7 1 -0.000068489 0.000042721 0.000078078 8 1 0.000047785 -0.000012019 -0.000072644 9 1 0.000014578 0.000008717 -0.000006605 10 6 -0.000810049 0.000299220 0.001211078 11 6 -0.001160702 0.000259973 0.001105824 12 1 -0.000081709 -0.000012264 0.000050481 13 1 -0.000004922 -0.000025591 -0.000036450 14 1 -0.000135524 0.000004469 0.000148835 15 16 0.002515678 0.000304937 -0.001954807 16 8 0.001704344 0.000215948 -0.001385779 17 8 0.000140466 -0.001125001 -0.000275225 18 1 -0.000086907 0.000030152 0.000075030 19 1 -0.000069085 0.000030487 0.000134989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515678 RMS 0.000645938 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244491 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.49997 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758527 -1.154709 -0.469268 2 6 0 -1.623139 -1.556059 0.136087 3 6 0 -0.671179 -0.599131 0.723034 4 6 0 -0.998208 0.843045 0.597211 5 6 0 -2.243954 1.196393 -0.100507 6 6 0 -3.076617 0.261063 -0.597822 7 1 0 1.137995 -0.414321 1.870139 8 1 0 -3.471781 -1.866515 -0.883778 9 1 0 -1.373005 -2.612177 0.233829 10 6 0 0.452552 -1.043760 1.319878 11 6 0 -0.188960 1.815769 1.056638 12 1 0 -2.460787 2.261177 -0.195900 13 1 0 -4.000864 0.523638 -1.108760 14 1 0 -0.393495 2.868986 0.919765 15 16 0 2.051649 -0.146621 -0.685590 16 8 0 1.577442 1.189455 -0.699870 17 8 0 3.229471 -0.737632 -0.169419 18 1 0 0.738464 1.637422 1.582591 19 1 0 0.709525 -2.091058 1.393199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434841 2.831498 2.525025 1.470900 0.000000 6 C 1.456749 2.439908 2.875887 2.467102 1.347403 7 H 4.604767 3.454614 2.150143 2.786518 4.232662 8 H 1.089595 2.134007 3.468642 3.956464 3.391531 9 H 2.130312 1.089728 2.187289 3.494436 3.921166 10 C 3.677551 2.443830 1.347846 2.487365 3.782450 11 C 4.213645 3.778029 2.485070 1.346160 2.438362 12 H 3.439718 3.922137 3.496928 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 H 4.869590 4.659098 3.484774 2.138728 2.694943 15 S 4.919434 4.020664 3.098835 3.453498 4.538525 16 O 4.934461 4.298882 3.206243 2.904547 3.868120 17 O 6.009990 4.930616 4.003838 4.578158 5.805478 18 H 4.922913 4.227040 2.779947 2.148963 3.452845 19 H 4.046346 2.703308 2.140399 3.486963 4.664925 6 7 8 9 10 6 C 0.000000 7 H 4.930510 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442303 3.716611 2.491971 0.000000 10 C 4.223171 1.081116 4.575305 2.640472 0.000000 11 C 3.673270 2.719540 5.301070 4.656789 2.942404 12 H 2.131020 4.937413 4.305012 5.011738 4.659157 13 H 1.088226 6.013442 2.458328 4.305988 5.309231 14 H 4.037757 3.745501 5.929046 5.610089 4.023117 15 S 5.145194 2.727303 5.788402 4.318860 2.717328 16 O 4.746851 3.061072 5.904865 4.901973 3.214344 17 O 6.399036 2.939149 6.833115 4.985911 3.165912 18 H 4.604716 2.109967 6.007222 4.933209 2.709151 19 H 4.881752 1.795134 4.766378 2.439802 1.080853 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570467 2.494833 0.000000 14 H 1.081589 2.426487 4.756962 0.000000 15 S 3.450603 5.138032 6.104198 4.201164 0.000000 16 O 2.568611 4.208310 5.632762 3.054281 1.417807 17 O 4.439452 6.432153 7.399385 5.226844 1.415270 18 H 1.080995 3.713127 5.562834 1.799283 3.170474 19 H 4.022915 5.614095 5.940050 5.103218 3.146982 16 17 18 19 16 O 0.000000 17 O 2.593114 0.000000 18 H 2.472688 3.862063 0.000000 19 H 3.986977 3.259397 3.733400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257131 0.6448904 0.5674384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8817153255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967712695427E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124215 -0.000118259 -0.000383113 2 6 -0.000037177 0.000043771 0.000019461 3 6 -0.000455967 0.000157047 0.000499270 4 6 -0.000689658 0.000124649 0.000551932 5 6 -0.000645115 -0.000067703 0.000353817 6 6 -0.000190028 -0.000159880 -0.000155585 7 1 -0.000063683 0.000040891 0.000073478 8 1 0.000046876 -0.000010653 -0.000067326 9 1 0.000014756 0.000008972 -0.000005762 10 6 -0.000723870 0.000297890 0.001070880 11 6 -0.001069017 0.000241820 0.000986015 12 1 -0.000078672 -0.000012999 0.000049023 13 1 -0.000005501 -0.000024597 -0.000032097 14 1 -0.000122394 0.000005457 0.000128158 15 16 0.002313712 0.000257164 -0.001778695 16 8 0.001613328 0.000212850 -0.001235555 17 8 0.000109438 -0.001055011 -0.000262712 18 1 -0.000081978 0.000028688 0.000071919 19 1 -0.000059263 0.000029903 0.000116891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313712 RMS 0.000593314 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230895 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76923 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757135 -1.156075 -0.473437 2 6 0 -1.623554 -1.555648 0.136247 3 6 0 -0.675947 -0.597422 0.728542 4 6 0 -1.005640 0.844603 0.603298 5 6 0 -2.251040 1.195761 -0.096589 6 6 0 -3.078853 0.259247 -0.599527 7 1 0 1.130295 -0.408574 1.878459 8 1 0 -3.466494 -1.868754 -0.893025 9 1 0 -1.371060 -2.611304 0.233021 10 6 0 0.444681 -1.040427 1.331437 11 6 0 -0.200722 1.818291 1.067299 12 1 0 -2.471098 2.260099 -0.189405 13 1 0 -4.002107 0.520315 -1.113064 14 1 0 -0.409319 2.871303 0.935691 15 16 0 2.060885 -0.145450 -0.692862 16 8 0 1.590822 1.191100 -0.709784 17 8 0 3.230623 -0.746502 -0.171449 18 1 0 0.728157 1.640756 1.590869 19 1 0 0.702456 -2.087260 1.407554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435010 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876039 2.467315 1.347323 7 H 4.604593 3.454672 2.149531 2.785445 4.231800 8 H 1.089567 2.133978 3.468849 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677305 2.443671 1.347421 2.487359 3.782421 11 C 4.213783 3.778197 2.485209 1.345830 2.438439 12 H 3.439874 3.922283 3.497230 2.186223 1.090805 13 H 2.183887 3.395278 3.962851 3.468411 2.134405 14 H 4.870077 4.659546 3.485118 2.138596 2.695363 15 S 4.927761 4.031274 3.116877 3.473300 4.554897 16 O 4.946697 4.311914 3.225808 2.930163 3.890493 17 O 6.009341 4.930763 4.011670 4.591053 5.816065 18 H 4.922487 4.226519 2.779309 2.148303 3.452702 19 H 4.046480 2.703545 2.140250 3.487154 4.665170 6 7 8 9 10 6 C 0.000000 7 H 4.929840 0.000000 8 H 2.182841 5.562707 0.000000 9 H 3.442347 3.717023 2.492028 0.000000 10 C 4.222921 1.080989 4.575111 2.640282 0.000000 11 C 3.673222 2.718183 5.301173 4.656933 2.942547 12 H 2.130957 4.936386 4.305035 5.011895 4.659206 13 H 1.088244 6.012786 2.458242 4.305972 5.308995 14 H 4.038086 3.743904 5.929474 5.610496 4.023376 15 S 5.156491 2.747167 5.793251 4.326192 2.740599 16 O 4.763021 3.077344 5.913774 4.911201 3.234182 17 O 6.403457 2.954268 6.828725 4.981622 3.179076 18 H 4.604316 2.108122 6.006786 4.932593 2.708580 19 H 4.881881 1.795211 4.766608 2.440004 1.080787 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.081511 2.427002 4.757380 0.000000 15 S 3.474092 5.155483 6.113893 4.225505 0.000000 16 O 2.600197 4.232344 5.647428 3.087269 1.416903 17 O 4.459461 6.445897 7.402962 5.250090 1.414716 18 H 1.080954 3.713245 5.562557 1.799265 3.190944 19 H 4.023038 5.614379 5.940192 5.103532 3.166655 16 17 18 19 16 O 0.000000 17 O 2.594813 0.000000 18 H 2.497875 3.881636 0.000000 19 H 4.002494 3.268411 3.732608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144465 0.6413764 0.5654421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5058303070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995939282643E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120682 -0.000111221 -0.000351819 2 6 -0.000027687 0.000045007 0.000017212 3 6 -0.000424814 0.000152544 0.000458731 4 6 -0.000650617 0.000117175 0.000512324 5 6 -0.000614366 -0.000068852 0.000334693 6 6 -0.000183542 -0.000153322 -0.000132916 7 1 -0.000059183 0.000038831 0.000068900 8 1 0.000045287 -0.000009408 -0.000061582 9 1 0.000014976 0.000009175 -0.000005391 10 6 -0.000647509 0.000292189 0.000947756 11 6 -0.000988694 0.000226588 0.000883517 12 1 -0.000075144 -0.000013564 0.000046726 13 1 -0.000006105 -0.000023607 -0.000027943 14 1 -0.000111426 0.000006109 0.000111225 15 16 0.002126538 0.000214460 -0.001618942 16 8 0.001528806 0.000208234 -0.001102873 17 8 0.000081182 -0.000986833 -0.000249501 18 1 -0.000077516 0.000027492 0.000068600 19 1 -0.000050867 0.000029003 0.000101284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126538 RMS 0.000545364 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308877 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03849 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755689 -1.157468 -0.477582 2 6 0 -1.623875 -1.555189 0.136391 3 6 0 -0.680766 -0.595607 0.734029 4 6 0 -1.013262 0.846179 0.609424 5 6 0 -2.258338 1.195072 -0.092568 6 6 0 -3.081217 0.257338 -0.601115 7 1 0 1.122466 -0.402725 1.886925 8 1 0 -3.461048 -1.871065 -0.902252 9 1 0 -1.368912 -2.610352 0.232165 10 6 0 0.437031 -1.036889 1.342579 11 6 0 -0.212558 1.820889 1.077721 12 1 0 -2.481770 2.258924 -0.182723 13 1 0 -4.003537 0.516843 -1.117152 14 1 0 -0.425029 2.873630 0.950825 15 16 0 2.070099 -0.144370 -0.700074 16 8 0 1.604603 1.192871 -0.719419 17 8 0 3.231639 -0.755543 -0.173525 18 1 0 0.717477 1.644294 1.599487 19 1 0 0.695842 -2.083227 1.421102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472217 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876158 2.467504 1.347254 7 H 4.604413 3.454697 2.148958 2.784440 4.230980 8 H 1.089540 2.133954 3.469030 3.957302 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443534 1.347047 2.487330 3.782369 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962982 3.468613 2.134358 14 H 4.870531 4.659933 3.485399 2.138488 2.695784 15 S 4.936000 4.041723 3.134888 3.493291 4.571492 16 O 4.959306 4.325194 3.245623 2.956219 3.913471 17 O 6.008501 4.930669 4.019471 4.604096 5.826774 18 H 4.922089 4.226023 2.778715 2.147713 3.452583 19 H 4.046616 2.703774 2.140125 3.487303 4.665365 6 7 8 9 10 6 C 0.000000 7 H 4.929196 0.000000 8 H 2.182900 5.562745 0.000000 9 H 3.442381 3.717367 2.492084 0.000000 10 C 4.222681 1.080879 4.574946 2.640120 0.000000 11 C 3.673198 2.716903 5.301274 4.657040 2.942620 12 H 2.130900 4.935416 4.305057 5.012029 4.659220 13 H 1.088262 6.012155 2.458167 4.305957 5.308768 14 H 4.038420 3.742396 5.929877 5.610834 4.023529 15 S 5.167903 2.767186 5.797925 4.333236 2.763318 16 O 4.779762 3.093770 5.923001 4.920549 3.253749 17 O 6.407878 2.969603 6.824037 4.976944 3.191795 18 H 4.603952 2.106401 6.006373 4.931998 2.708024 19 H 4.881985 1.795296 4.766836 2.440214 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570507 2.494751 0.000000 14 H 1.081439 2.427546 4.757804 0.000000 15 S 3.497617 5.173295 6.123742 4.249642 0.000000 16 O 2.631766 4.257106 5.662724 3.119948 1.416077 17 O 4.479521 6.459886 7.406563 5.273166 1.414199 18 H 1.080921 3.713384 5.562307 1.799264 3.211991 19 H 4.023087 5.614601 5.940309 5.103719 3.185457 16 17 18 19 16 O 0.000000 17 O 2.596451 0.000000 18 H 2.523509 3.901768 0.000000 19 H 4.017523 3.276560 3.731850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034521 0.6378766 0.5634193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1331637407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102190134180E-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114894 -0.000104389 -0.000319708 2 6 -0.000018342 0.000045662 0.000013468 3 6 -0.000393460 0.000147404 0.000418642 4 6 -0.000611524 0.000110477 0.000473411 5 6 -0.000582101 -0.000069178 0.000313055 6 6 -0.000177625 -0.000146875 -0.000111534 7 1 -0.000055052 0.000036679 0.000064458 8 1 0.000043193 -0.000008315 -0.000055725 9 1 0.000015205 0.000009341 -0.000005353 10 6 -0.000580312 0.000283785 0.000840378 11 6 -0.000917948 0.000212981 0.000796200 12 1 -0.000071285 -0.000013933 0.000043847 13 1 -0.000006712 -0.000022639 -0.000024057 14 1 -0.000102162 0.000006442 0.000097380 15 16 0.001955209 0.000177482 -0.001475236 16 8 0.001449814 0.000202400 -0.000986446 17 8 0.000055424 -0.000921671 -0.000236032 18 1 -0.000073481 0.000026392 0.000065306 19 1 -0.000043734 0.000027955 0.000087944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955209 RMS 0.000501954 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005449214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30775 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754213 -1.158886 -0.481656 2 6 0 -1.624093 -1.554683 0.136498 3 6 0 -0.685603 -0.593695 0.739453 4 6 0 -1.021039 0.847774 0.615551 5 6 0 -2.265811 1.194329 -0.088494 6 6 0 -3.083712 0.255341 -0.602569 7 1 0 1.114528 -0.396789 1.895518 8 1 0 -3.455505 -1.873440 -0.911357 9 1 0 -1.366547 -2.609325 0.231221 10 6 0 0.429592 -1.033173 1.353325 11 6 0 -0.224490 1.823564 1.087953 12 1 0 -2.492730 2.257655 -0.175957 13 1 0 -4.005167 0.513229 -1.120994 14 1 0 -0.440698 2.875979 0.965307 15 16 0 2.079281 -0.143377 -0.707223 16 8 0 1.618780 1.194759 -0.728788 17 8 0 3.232507 -0.764733 -0.175633 18 1 0 0.706432 1.648031 1.608442 19 1 0 0.689653 -2.078990 1.433899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522889 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876249 2.467674 1.347195 7 H 4.604226 3.454694 2.148425 2.783504 4.230207 8 H 1.089514 2.133934 3.469189 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495514 3.921565 10 C 3.676897 2.443412 1.346715 2.487288 3.782302 11 C 4.214046 3.778454 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963085 3.468793 2.134318 14 H 4.870954 4.660271 3.485632 2.138397 2.696197 15 S 4.944168 4.051990 3.152815 3.513416 4.588257 16 O 4.972302 4.338707 3.265651 2.982664 3.937006 17 O 6.007480 4.930315 4.027186 4.617228 5.837552 18 H 4.921723 4.225559 2.778172 2.147184 3.452487 19 H 4.046746 2.703991 2.140021 3.487421 4.665519 6 7 8 9 10 6 C 0.000000 7 H 4.928582 0.000000 8 H 2.182954 5.562755 0.000000 9 H 3.442407 3.717651 2.492138 0.000000 10 C 4.222451 1.080784 4.574802 2.639979 0.000000 11 C 3.673192 2.715713 5.301371 4.657122 2.942650 12 H 2.130849 4.934510 4.305078 5.012143 4.659208 13 H 1.088278 6.011551 2.458102 4.305942 5.308550 14 H 4.038750 3.740994 5.930254 5.611118 4.023610 15 S 5.179423 2.787333 5.802468 4.339966 2.785511 16 O 4.797068 3.110349 5.932583 4.929995 3.273078 17 O 6.412288 2.985110 6.819093 4.971856 3.204076 18 H 4.603623 2.104814 6.005986 4.931436 2.707504 19 H 4.882068 1.795386 4.767055 2.440420 1.080675 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428094 4.758222 0.000000 15 S 3.521203 5.191385 6.133746 4.273659 0.000000 16 O 2.663378 4.282509 5.678651 3.152445 1.415321 17 O 4.499639 6.474038 7.410183 5.296127 1.413719 18 H 1.080896 3.713538 5.562082 1.799275 3.233599 19 H 4.023092 5.614774 5.940405 5.103822 3.203446 16 17 18 19 16 O 0.000000 17 O 2.598019 0.000000 18 H 2.549603 3.922423 0.000000 19 H 4.032112 3.283896 3.731144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927240 0.6343951 0.5613727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7638187472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104582280972E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107624 -0.000097847 -0.000288091 2 6 -0.000009527 0.000045818 0.000009123 3 6 -0.000362934 0.000141802 0.000380317 4 6 -0.000573217 0.000104374 0.000436140 5 6 -0.000549129 -0.000068793 0.000290114 6 6 -0.000172018 -0.000140651 -0.000091989 7 1 -0.000051298 0.000034517 0.000060213 8 1 0.000040771 -0.000007374 -0.000050007 9 1 0.000015393 0.000009478 -0.000005498 10 6 -0.000521397 0.000273736 0.000747124 11 6 -0.000855117 0.000200209 0.000721754 12 1 -0.000067236 -0.000014101 0.000040616 13 1 -0.000007266 -0.000021697 -0.000020522 14 1 -0.000094216 0.000006500 0.000086018 15 16 0.001799630 0.000146353 -0.001346764 16 8 0.001375571 0.000195620 -0.000884620 17 8 0.000031892 -0.000860088 -0.000222671 18 1 -0.000069823 0.000025295 0.000062139 19 1 -0.000037701 0.000026849 0.000076605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799630 RMS 0.000462798 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633311 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57702 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752729 -1.160329 -0.485622 2 6 0 -1.624203 -1.554135 0.136554 3 6 0 -0.690433 -0.591695 0.744785 4 6 0 -1.028941 0.849384 0.621653 5 6 0 -2.273419 1.193535 -0.084409 6 6 0 -3.086335 0.253262 -0.603879 7 1 0 1.106494 -0.390779 1.904219 8 1 0 -3.449917 -1.875873 -0.920260 9 1 0 -1.363961 -2.608223 0.230163 10 6 0 0.422353 -1.029301 1.363701 11 6 0 -0.236530 1.826309 1.098036 12 1 0 -2.503907 2.256297 -0.169199 13 1 0 -4.006997 0.509480 -1.124571 14 1 0 -0.456377 2.878351 0.979253 15 16 0 2.088423 -0.142464 -0.714314 16 8 0 1.633340 1.196759 -0.737906 17 8 0 3.233215 -0.774053 -0.177765 18 1 0 0.695031 1.651950 1.617736 19 1 0 0.683858 -2.074575 1.446004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467826 1.347143 7 H 4.604036 3.454669 2.147929 2.782636 4.229481 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346420 2.487237 3.782223 11 C 4.214171 3.778556 2.485470 1.345079 2.438750 12 H 3.440257 3.922595 3.497873 2.186407 1.090769 13 H 2.183966 3.395092 3.963165 3.468955 2.134282 14 H 4.871347 4.660567 3.485825 2.138320 2.696595 15 S 4.952282 4.062066 3.170618 3.533628 4.605143 16 O 4.985691 4.352434 3.285858 3.009454 3.961040 17 O 6.006289 4.929689 4.034770 4.630399 5.848346 18 H 4.921389 4.225130 2.777678 2.146712 3.452411 19 H 4.046870 2.704194 2.139933 3.487516 4.665640 6 7 8 9 10 6 C 0.000000 7 H 4.927998 0.000000 8 H 2.183004 5.562739 0.000000 9 H 3.442426 3.717884 2.492192 0.000000 10 C 4.222231 1.080703 4.574674 2.639852 0.000000 11 C 3.673198 2.714613 5.301465 4.657185 2.942654 12 H 2.130802 4.933667 4.305097 5.012237 4.659177 13 H 1.088294 6.010975 2.458047 4.305928 5.308341 14 H 4.039070 3.739698 5.930606 5.611358 4.023644 15 S 5.191042 2.807590 5.806921 4.346373 2.807208 16 O 4.814924 3.127087 5.942544 4.939520 3.292201 17 O 6.416671 3.000750 6.813924 4.966348 3.215932 18 H 4.603328 2.103358 6.005627 4.930910 2.707026 19 H 4.882132 1.795480 4.767262 2.440617 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081311 2.428636 4.758627 0.000000 15 S 3.544868 5.209674 6.143898 4.297616 0.000000 16 O 2.695076 4.308464 5.695197 3.184856 1.414629 17 O 4.519810 6.488272 7.413810 5.319007 1.413273 18 H 1.080877 3.713701 5.561883 1.799294 3.255752 19 H 4.023070 5.614907 5.940481 5.103868 3.220688 16 17 18 19 16 O 0.000000 17 O 2.599511 0.000000 18 H 2.576174 3.943563 0.000000 19 H 4.046308 3.290472 3.730496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822536 0.6309352 0.5593053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3979113523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106790731348E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099608 -0.000091650 -0.000257955 2 6 -0.000001614 0.000045544 0.000004937 3 6 -0.000333938 0.000135852 0.000344651 4 6 -0.000536273 0.000098698 0.000401176 5 6 -0.000516126 -0.000067827 0.000266880 6 6 -0.000166403 -0.000134661 -0.000074711 7 1 -0.000047903 0.000032387 0.000056197 8 1 0.000038177 -0.000006575 -0.000044600 9 1 0.000015487 0.000009589 -0.000005694 10 6 -0.000469863 0.000262678 0.000666363 11 6 -0.000798733 0.000187856 0.000657926 12 1 -0.000063118 -0.000014084 0.000037238 13 1 -0.000007721 -0.000020779 -0.000017389 14 1 -0.000087283 0.000006341 0.000076615 15 16 0.001659061 0.000120800 -0.001232451 16 8 0.001305414 0.000188151 -0.000795575 17 8 0.000010309 -0.000802205 -0.000209710 18 1 -0.000066472 0.000024153 0.000059107 19 1 -0.000032608 0.000025731 0.000066994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659061 RMS 0.000427530 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005849384 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84628 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751252 -1.161793 -0.489455 2 6 0 -1.624206 -1.553545 0.136556 3 6 0 -0.695237 -0.589618 0.750010 4 6 0 -1.036942 0.851007 0.627711 5 6 0 -2.281130 1.192693 -0.080349 6 6 0 -3.089080 0.251107 -0.605046 7 1 0 1.098376 -0.384708 1.913017 8 1 0 -3.444325 -1.878359 -0.928905 9 1 0 -1.361156 -2.607050 0.228983 10 6 0 0.415300 -1.025294 1.373735 11 6 0 -0.248683 1.829114 1.108007 12 1 0 -2.515236 2.254856 -0.162522 13 1 0 -4.009020 0.505605 -1.127883 14 1 0 -0.472094 2.880740 0.992762 15 16 0 2.097523 -0.141620 -0.721353 16 8 0 1.648265 1.198865 -0.746789 17 8 0 3.233752 -0.783486 -0.179910 18 1 0 0.683287 1.656028 1.627367 19 1 0 0.678425 -2.070003 1.457481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876366 2.467963 1.347098 7 H 4.603843 3.454627 2.147469 2.781831 4.228802 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089776 2.187452 3.496035 3.921745 10 C 3.676569 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778646 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498021 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.871714 4.660830 3.485988 2.138254 2.696976 15 S 4.960357 4.071953 3.188278 3.553893 4.622107 16 O 4.999468 4.366363 3.306219 3.036543 3.985515 17 O 6.004931 4.928782 4.042188 4.643559 5.859105 18 H 4.921088 4.224737 2.777231 2.146289 3.452353 19 H 4.046985 2.704382 2.139860 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 4.927443 0.000000 8 H 2.183051 5.562702 0.000000 9 H 3.442439 3.718074 2.492246 0.000000 10 C 4.222020 1.080633 4.574558 2.639736 0.000000 11 C 3.673216 2.713599 5.301556 4.657234 2.942640 12 H 2.130760 4.932885 4.305116 5.012316 4.659132 13 H 1.088310 6.010426 2.457999 4.305913 5.308140 14 H 4.039378 3.738502 5.930935 5.611562 4.023644 15 S 5.202750 2.827948 5.811318 4.352464 2.828453 16 O 4.833299 3.143986 5.952894 4.949114 3.311149 17 O 6.421007 3.016487 6.808557 4.960419 3.227376 18 H 4.603067 2.102023 6.005298 4.930422 2.706591 19 H 4.882178 1.795575 4.767456 2.440803 1.080586 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429164 4.759018 0.000000 15 S 3.568618 5.228091 6.154189 4.321549 0.000000 16 O 2.726884 4.334886 5.712331 3.217245 1.413994 17 O 4.540017 6.502514 7.417422 5.341817 1.412858 18 H 1.080861 3.713872 5.561710 1.799319 3.278428 19 H 4.023031 5.615006 5.940539 5.103873 3.237255 16 17 18 19 16 O 0.000000 17 O 2.600929 0.000000 18 H 2.603228 3.965142 0.000000 19 H 4.060159 3.296342 3.729905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720298 0.6274999 0.5572205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0355622725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833674047E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091434 -0.000085826 -0.000229949 2 6 0.000005109 0.000044890 0.000001452 3 6 -0.000306944 0.000129634 0.000312231 4 6 -0.000501036 0.000093314 0.000368885 5 6 -0.000483641 -0.000066431 0.000244136 6 6 -0.000160485 -0.000128853 -0.000059949 7 1 -0.000044837 0.000030303 0.000052421 8 1 0.000035548 -0.000005892 -0.000039614 9 1 0.000015454 0.000009664 -0.000005843 10 6 -0.000424814 0.000250988 0.000596548 11 6 -0.000747526 0.000175725 0.000602683 12 1 -0.000059029 -0.000013909 0.000033868 13 1 -0.000008027 -0.000019880 -0.000014688 14 1 -0.000081131 0.000006022 0.000068734 15 16 0.001532347 0.000100339 -0.001131099 16 8 0.001238799 0.000180227 -0.000717480 17 8 -0.000009539 -0.000747884 -0.000197370 18 1 -0.000063361 0.000022953 0.000056176 19 1 -0.000028321 0.000024616 0.000058859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532347 RMS 0.000395749 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006097173 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.11555 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749794 -1.163278 -0.493137 2 6 0 -1.624107 -1.552919 0.136508 3 6 0 -0.700005 -0.587475 0.755121 4 6 0 -1.045019 0.852638 0.633713 5 6 0 -2.288910 1.191804 -0.076343 6 6 0 -3.091933 0.248881 -0.606076 7 1 0 1.090185 -0.378588 1.921901 8 1 0 -3.438759 -1.880891 -0.937256 9 1 0 -1.358148 -2.605812 0.227688 10 6 0 0.408418 -1.021172 1.383458 11 6 0 -0.260945 1.831966 1.117890 12 1 0 -2.526660 2.253339 -0.155982 13 1 0 -4.011220 0.501613 -1.130945 14 1 0 -0.487864 2.883139 1.005905 15 16 0 2.106579 -0.140833 -0.728349 16 8 0 1.663532 1.201069 -0.755449 17 8 0 3.234103 -0.793015 -0.182062 18 1 0 0.671220 1.660239 1.637326 19 1 0 0.673320 -2.065298 1.468395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.603649 3.454571 2.147042 2.781087 4.228167 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676426 2.443113 1.345921 2.487119 3.782045 11 C 4.214411 3.778726 2.485572 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.872058 4.661063 3.486124 2.138197 2.697340 15 S 4.968408 4.081664 3.205790 3.574181 4.639112 16 O 5.013620 4.380480 3.326713 3.063890 4.010370 17 O 6.003406 4.927590 4.049416 4.656667 5.869783 18 H 4.920819 4.224378 2.776826 2.145911 3.452312 19 H 4.047092 2.704557 2.139799 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926915 0.000000 8 H 2.183094 5.562646 0.000000 9 H 3.442447 3.718227 2.492298 0.000000 10 C 4.221817 1.080574 4.574451 2.639629 0.000000 11 C 3.673242 2.712662 5.301644 4.657272 2.942613 12 H 2.130720 4.932160 4.305133 5.012381 4.659075 13 H 1.088324 6.009905 2.457957 4.305899 5.307947 14 H 4.039675 3.737399 5.931243 5.611737 4.023619 15 S 5.214534 2.848405 5.815688 4.358263 2.849294 16 O 4.852156 3.161051 5.963632 4.958775 3.329953 17 O 6.425268 3.032292 6.803006 4.954079 3.238426 18 H 4.602836 2.100793 6.004998 4.929970 2.706193 19 H 4.882211 1.795671 4.767637 2.440978 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429675 4.759394 0.000000 15 S 3.592451 5.246577 6.164600 4.345478 0.000000 16 O 2.758811 4.361690 5.730013 3.249650 1.413410 17 O 4.560237 6.516697 7.420994 5.364551 1.412473 18 H 1.080849 3.714048 5.561563 1.799347 3.301596 19 H 4.022980 5.615077 5.940582 5.103849 3.253226 16 17 18 19 16 O 0.000000 17 O 2.602275 0.000000 18 H 2.630758 3.987104 0.000000 19 H 4.073714 3.301563 3.729366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620386 0.6240916 0.5551220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6768811623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110727122787E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083532 -0.000080369 -0.000204437 2 6 0.000010501 0.000043906 -0.000001003 3 6 -0.000282201 0.000123192 0.000283304 4 6 -0.000467693 0.000088096 0.000339413 5 6 -0.000452051 -0.000064737 0.000222403 6 6 -0.000154058 -0.000123172 -0.000047762 7 1 -0.000042062 0.000028271 0.000048895 8 1 0.000032986 -0.000005301 -0.000035104 9 1 0.000015267 0.000009697 -0.000005875 10 6 -0.000385463 0.000238876 0.000536289 11 6 -0.000700444 0.000163762 0.000554246 12 1 -0.000055041 -0.000013611 0.000030620 13 1 -0.000008159 -0.000018991 -0.000012420 14 1 -0.000075573 0.000005595 0.000062027 15 16 0.001418182 0.000084373 -0.001041471 16 8 0.001175277 0.000172054 -0.000648576 17 8 -0.000027854 -0.000696846 -0.000185825 18 1 -0.000060423 0.000021698 0.000053299 19 1 -0.000024723 0.000023507 0.000051976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418182 RMS 0.000367050 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006378619 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38481 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748361 -1.164781 -0.496663 2 6 0 -1.623918 -1.552262 0.136421 3 6 0 -0.704734 -0.585278 0.760126 4 6 0 -1.053154 0.854269 0.639654 5 6 0 -2.296732 1.190872 -0.072409 6 6 0 -3.094878 0.246590 -0.606983 7 1 0 1.081926 -0.372436 1.930866 8 1 0 -3.433239 -1.883463 -0.945300 9 1 0 -1.354961 -2.604514 0.226300 10 6 0 0.401689 -1.016957 1.392905 11 6 0 -0.273306 1.834848 1.127703 12 1 0 -2.538129 2.251750 -0.149620 13 1 0 -4.013571 0.497518 -1.133785 14 1 0 -0.503684 2.885536 1.018736 15 16 0 2.115594 -0.140089 -0.735316 16 8 0 1.679113 1.203368 -0.763893 17 8 0 3.234256 -0.802622 -0.184216 18 1 0 0.658857 1.664554 1.647593 19 1 0 0.668506 -2.060482 1.478809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870802 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526318 1.472012 0.000000 6 C 1.457469 2.439722 2.876418 2.468200 1.347024 7 H 4.603456 3.454506 2.146646 2.780396 4.227573 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921876 10 C 3.676294 2.443028 1.345708 2.487056 3.781949 11 C 4.214527 3.778797 2.485609 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.872380 4.661272 3.486237 2.138145 2.697685 15 S 4.976445 4.091223 3.223165 3.594476 4.656127 16 O 5.028128 4.394778 3.347330 3.091456 4.035548 17 O 6.001707 4.926116 4.056435 4.669683 5.880336 18 H 4.920580 4.224051 2.776459 2.145574 3.452287 19 H 4.047191 2.704718 2.139748 3.487703 4.665857 6 7 8 9 10 6 C 0.000000 7 H 4.926415 0.000000 8 H 2.183134 5.562576 0.000000 9 H 3.442451 3.718351 2.492349 0.000000 10 C 4.221622 1.080524 4.574354 2.639531 0.000000 11 C 3.673277 2.711794 5.301731 4.657299 2.942575 12 H 2.130684 4.931488 4.305150 5.012434 4.659009 13 H 1.088339 6.009409 2.457921 4.305884 5.307760 14 H 4.039961 3.736378 5.931533 5.611887 4.023575 15 S 5.226376 2.868969 5.820051 4.363811 2.869790 16 O 4.871451 3.178289 5.974745 4.968506 3.348647 17 O 6.429426 3.048140 6.797276 4.947348 3.249105 18 H 4.602636 2.099657 6.004729 4.929551 2.705828 19 H 4.882230 1.795765 4.767804 2.441141 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430166 4.759757 0.000000 15 S 3.616361 5.265080 6.175110 4.369408 0.000000 16 O 2.790851 4.388801 5.748191 3.282082 1.412872 17 O 4.580434 6.530760 7.424489 5.387189 1.412115 18 H 1.080840 3.714228 5.561440 1.799377 3.325219 19 H 4.022920 5.615126 5.940611 5.103802 3.268688 16 17 18 19 16 O 0.000000 17 O 2.603554 0.000000 18 H 2.658737 4.009385 0.000000 19 H 4.087023 3.306197 3.728870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522634 0.6207123 0.5530133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3219574059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112485019727E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076195 -0.000075274 -0.000181545 2 6 0.000014497 0.000042623 -0.000002302 3 6 -0.000259765 0.000116550 0.000257896 4 6 -0.000436293 0.000082974 0.000312693 5 6 -0.000421635 -0.000062871 0.000202002 6 6 -0.000147006 -0.000117551 -0.000038046 7 1 -0.000039551 0.000026289 0.000045626 8 1 0.000030557 -0.000004775 -0.000031077 9 1 0.000014920 0.000009677 -0.000005758 10 6 -0.000351131 0.000226476 0.000484380 11 6 -0.000656628 0.000151975 0.000511126 12 1 -0.000051198 -0.000013227 0.000027563 13 1 -0.000008106 -0.000018105 -0.000010568 14 1 -0.000070468 0.000005103 0.000056211 15 16 0.001315244 0.000072313 -0.000962341 16 8 0.001114471 0.000163795 -0.000587256 17 8 -0.000044790 -0.000648779 -0.000175199 18 1 -0.000057597 0.000020401 0.000050428 19 1 -0.000021717 0.000022406 0.000046167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315244 RMS 0.000341049 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006704549 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65408 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746956 -1.166301 -0.500033 2 6 0 -1.623651 -1.551578 0.136314 3 6 0 -0.709425 -0.583039 0.765037 4 6 0 -1.061331 0.855895 0.645533 5 6 0 -2.304569 1.189899 -0.068564 6 6 0 -3.097893 0.244242 -0.607789 7 1 0 1.073603 -0.366266 1.939914 8 1 0 -3.427774 -1.886067 -0.953036 9 1 0 -1.351624 -2.603164 0.224853 10 6 0 0.395092 -1.012670 1.402117 11 6 0 -0.285750 1.837747 1.137454 12 1 0 -2.549602 2.250096 -0.143460 13 1 0 -4.016040 0.493330 -1.136440 14 1 0 -0.519541 2.887920 1.031288 15 16 0 2.124570 -0.139372 -0.742271 16 8 0 1.694985 1.205757 -0.772127 17 8 0 3.234199 -0.812293 -0.186370 18 1 0 0.646232 1.668944 1.658138 19 1 0 0.663944 -2.055578 1.488795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876426 2.468303 1.346994 7 H 4.603267 3.454434 2.146280 2.779756 4.227018 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089803 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872682 4.661457 3.486331 2.138100 2.698013 15 S 4.984479 4.100659 3.240424 3.614765 4.673128 16 O 5.042968 4.409252 3.368063 3.119205 4.060995 17 O 5.999827 4.924365 4.063238 4.682574 5.890722 18 H 4.920370 4.223752 2.776124 2.145272 3.452276 19 H 4.047282 2.704868 2.139706 3.487742 4.665893 6 7 8 9 10 6 C 0.000000 7 H 4.925941 0.000000 8 H 2.183171 5.562495 0.000000 9 H 3.442451 3.718450 2.492399 0.000000 10 C 4.221433 1.080481 4.574263 2.639439 0.000000 11 C 3.673320 2.710988 5.301816 4.657318 2.942527 12 H 2.130651 4.930864 4.305165 5.012478 4.658935 13 H 1.088352 6.008938 2.457891 4.305869 5.307579 14 H 4.040236 3.735430 5.931806 5.612014 4.023515 15 S 5.238261 2.889660 5.824423 4.369156 2.890007 16 O 4.891135 3.195707 5.986215 4.978320 3.367265 17 O 6.433448 3.064017 6.791367 4.940252 3.259443 18 H 4.602464 2.098601 6.004487 4.929162 2.705489 19 H 4.882239 1.795857 4.767959 2.441293 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.081108 2.430638 4.760107 0.000000 15 S 3.640331 5.283562 6.185692 4.393328 0.000000 16 O 2.822981 4.416150 5.766809 3.314529 1.412377 17 O 4.600572 6.544649 7.427870 5.409698 1.411780 18 H 1.080832 3.714411 5.561342 1.799408 3.349247 19 H 4.022852 5.615155 5.940627 5.103736 3.283737 16 17 18 19 16 O 0.000000 17 O 2.604768 0.000000 18 H 2.687120 4.031913 0.000000 19 H 4.100137 3.310309 3.728412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426856 0.6173635 0.5508981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9708516015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114119416324E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069567 -0.000070527 -0.000161225 2 6 0.000017153 0.000041071 -0.000002466 3 6 -0.000239601 0.000109734 0.000235849 4 6 -0.000406787 0.000077868 0.000288530 5 6 -0.000392546 -0.000060927 0.000183075 6 6 -0.000139331 -0.000111942 -0.000030584 7 1 -0.000037277 0.000024363 0.000042617 8 1 0.000028308 -0.000004294 -0.000027517 9 1 0.000014424 0.000009594 -0.000005488 10 6 -0.000321238 0.000213869 0.000439770 11 6 -0.000615386 0.000140426 0.000472111 12 1 -0.000047527 -0.000012789 0.000024737 13 1 -0.000007877 -0.000017219 -0.000009085 14 1 -0.000065716 0.000004581 0.000051082 15 16 0.001222318 0.000063542 -0.000892499 16 8 0.001056069 0.000155636 -0.000532112 17 8 -0.000060496 -0.000603370 -0.000165598 18 1 -0.000054834 0.000019083 0.000047527 19 1 -0.000019223 0.000021302 0.000041276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222318 RMS 0.000317397 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007084965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92335 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745577 -1.167836 -0.503253 2 6 0 -1.623323 -1.550876 0.136206 3 6 0 -0.714084 -0.580772 0.769874 4 6 0 -1.069536 0.857507 0.651353 5 6 0 -2.312401 1.188886 -0.064815 6 6 0 -3.100958 0.241842 -0.608514 7 1 0 1.065213 -0.360099 1.949054 8 1 0 -3.422368 -1.888699 -0.960479 9 1 0 -1.348171 -2.601771 0.223384 10 6 0 0.388602 -1.008332 1.411137 11 6 0 -0.298255 1.840645 1.147139 12 1 0 -2.561046 2.248382 -0.137517 13 1 0 -4.018594 0.489064 -1.138954 14 1 0 -0.535412 2.890279 1.043576 15 16 0 2.133515 -0.138665 -0.749233 16 8 0 1.711119 1.208234 -0.780148 17 8 0 3.233919 -0.822012 -0.188526 18 1 0 0.633385 1.673381 1.668918 19 1 0 0.659590 -2.050610 1.498425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.603082 3.454358 2.145940 2.779162 4.226499 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921973 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.872967 4.661623 3.486407 2.138058 2.698325 15 S 4.992518 4.110009 3.257601 3.635043 4.690095 16 O 5.058114 4.423901 3.388912 3.147101 4.086659 17 O 5.997751 4.922346 4.069822 4.695307 5.900904 18 H 4.920185 4.223479 2.775817 2.145001 3.452277 19 H 4.047365 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.925492 0.000000 8 H 2.183206 5.562408 0.000000 9 H 3.442449 3.718528 2.492448 0.000000 10 C 4.221251 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710237 5.301900 4.657328 2.942472 12 H 2.130621 4.930284 4.305180 5.012514 4.658856 13 H 1.088366 6.008491 2.457864 4.305855 5.307404 14 H 4.040501 3.734548 5.932064 5.612121 4.023441 15 S 5.250171 2.910508 5.828815 4.374359 2.910025 16 O 4.911156 3.213317 5.998016 4.988233 3.385846 17 O 6.437301 3.079918 6.785270 4.932824 3.269475 18 H 4.602317 2.097616 6.004271 4.928799 2.705172 19 H 4.882239 1.795947 4.768103 2.441436 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431091 4.760444 0.000000 15 S 3.664343 5.301989 6.196319 4.417221 0.000000 16 O 2.855164 4.443677 5.785806 3.346960 1.411918 17 O 4.620606 6.558318 7.431095 5.432038 1.411468 18 H 1.080825 3.714595 5.561264 1.799439 3.373627 19 H 4.022777 5.615170 5.940633 5.103656 3.298477 16 17 18 19 16 O 0.000000 17 O 2.605923 0.000000 18 H 2.715841 4.054610 0.000000 19 H 4.113110 3.313974 3.727984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332848 0.6140462 0.5487796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6235914053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640709537E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063691 -0.000066097 -0.000143330 2 6 0.000018592 0.000039274 -0.000001604 3 6 -0.000221568 0.000102762 0.000216868 4 6 -0.000379088 0.000072744 0.000266639 5 6 -0.000364850 -0.000058972 0.000165641 6 6 -0.000131119 -0.000106346 -0.000025053 7 1 -0.000035219 0.000022494 0.000039882 8 1 0.000026253 -0.000003843 -0.000024385 9 1 0.000013797 0.000009442 -0.000005075 10 6 -0.000295312 0.000201123 0.000401568 11 6 -0.000576193 0.000129183 0.000436241 12 1 -0.000044042 -0.000012323 0.000022151 13 1 -0.000007494 -0.000016330 -0.000007925 14 1 -0.000061234 0.000004055 0.000046472 15 16 0.001138268 0.000057579 -0.000830820 16 8 0.000999857 0.000147679 -0.000481959 17 8 -0.000075065 -0.000560375 -0.000157078 18 1 -0.000052096 0.000017762 0.000044588 19 1 -0.000017177 0.000020189 0.000037179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138268 RMS 0.000295790 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007539043 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19262 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744222 -1.169386 -0.506331 2 6 0 -1.622951 -1.550162 0.136120 3 6 0 -0.718721 -0.578491 0.774663 4 6 0 -1.077757 0.859096 0.657118 5 6 0 -2.320208 1.187833 -0.061168 6 6 0 -3.104050 0.239397 -0.609183 7 1 0 1.056747 -0.353952 1.958303 8 1 0 -3.417018 -1.891350 -0.967649 9 1 0 -1.344639 -2.600346 0.221936 10 6 0 0.382189 -1.003966 1.420018 11 6 0 -0.310796 1.843529 1.156749 12 1 0 -2.572430 2.246611 -0.131797 13 1 0 -4.021196 0.484732 -1.141370 14 1 0 -0.551267 2.892603 1.055599 15 16 0 2.142436 -0.137951 -0.756224 16 8 0 1.727490 1.210800 -0.787948 17 8 0 3.233402 -0.831765 -0.190687 18 1 0 0.620361 1.677840 1.679879 19 1 0 0.655396 -2.045602 1.507776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.602903 3.454280 2.145625 2.778610 4.226013 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214861 3.778965 2.485674 1.344235 2.439466 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963328 3.469659 2.134138 14 H 4.873236 4.661771 3.486468 2.138020 2.698622 15 S 5.000573 4.119316 3.274738 3.655309 4.707016 16 O 5.073539 4.438724 3.409877 3.175110 4.112493 17 O 5.995466 4.920068 4.076189 4.707853 5.910849 18 H 4.920023 4.223226 2.775534 2.144758 3.452288 19 H 4.047441 2.705137 2.139641 3.487794 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925066 0.000000 8 H 2.183239 5.562316 0.000000 9 H 3.442445 3.718590 2.492497 0.000000 10 C 4.221075 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709536 5.301981 4.657331 2.942409 12 H 2.130592 4.929743 4.305194 5.012543 4.658772 13 H 1.088379 6.008066 2.457840 4.305841 5.307233 14 H 4.040755 3.733725 5.932307 5.612211 4.023356 15 S 5.262093 2.931559 5.833235 4.379483 2.929928 16 O 4.931466 3.231136 6.010124 4.998267 3.404429 17 O 6.440949 3.095851 6.778973 4.925098 3.279243 18 H 4.602191 2.096695 6.004078 4.928458 2.704873 19 H 4.882230 1.796034 4.768236 2.441570 1.080438 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431525 4.760769 0.000000 15 S 3.688371 5.320339 6.206966 4.441058 0.000000 16 O 2.887353 4.471326 5.805124 3.379329 1.411494 17 O 4.640488 6.571724 7.434121 5.454161 1.411176 18 H 1.080820 3.714780 5.561205 1.799468 3.398295 19 H 4.022696 5.615171 5.940628 5.103564 3.313022 16 17 18 19 16 O 0.000000 17 O 2.607022 0.000000 18 H 2.744819 4.077391 0.000000 19 H 4.126001 3.317272 3.727582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240402 0.6107610 0.5466607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2801705721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057909713E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058529 -0.000061979 -0.000127619 2 6 0.000018983 0.000037260 0.000000094 3 6 -0.000205497 0.000095649 0.000200654 4 6 -0.000353072 0.000067573 0.000246684 5 6 -0.000338587 -0.000057062 0.000149669 6 6 -0.000122502 -0.000100758 -0.000021128 7 1 -0.000033365 0.000020678 0.000037410 8 1 0.000024396 -0.000003410 -0.000021642 9 1 0.000013066 0.000009223 -0.000004550 10 6 -0.000272944 0.000188301 0.000369007 11 6 -0.000538655 0.000118327 0.000402775 12 1 -0.000040747 -0.000011842 0.000019804 13 1 -0.000006987 -0.000015443 -0.000007030 14 1 -0.000056970 0.000003550 0.000042263 15 16 0.001062192 0.000053924 -0.000776231 16 8 0.000945673 0.000140067 -0.000435842 17 8 -0.000088630 -0.000519578 -0.000149698 18 1 -0.000049355 0.000016453 0.000041608 19 1 -0.000015528 0.000019065 0.000033772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062192 RMS 0.000275976 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008071738 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46189 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742887 -1.170948 -0.509278 2 6 0 -1.622554 -1.549445 0.136077 3 6 0 -0.723347 -0.576211 0.779429 4 6 0 -1.085983 0.860654 0.662831 5 6 0 -2.327973 1.186741 -0.057625 6 6 0 -3.107148 0.236911 -0.609817 7 1 0 1.048190 -0.347847 1.967688 8 1 0 -3.411718 -1.894017 -0.974569 9 1 0 -1.341063 -2.598899 0.220547 10 6 0 0.375821 -0.999596 1.428812 11 6 0 -0.323343 1.846384 1.166265 12 1 0 -2.583732 2.244786 -0.126301 13 1 0 -4.023812 0.480346 -1.143729 14 1 0 -0.567069 2.894880 1.067344 15 16 0 2.151342 -0.137210 -0.763268 16 8 0 1.744075 1.213455 -0.795513 17 8 0 3.232636 -0.841541 -0.192860 18 1 0 0.607210 1.682296 1.690960 19 1 0 0.651307 -2.040579 1.516932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.602730 3.454201 2.145332 2.778097 4.225557 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781543 11 C 4.214965 3.779007 2.485681 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963322 3.469745 2.134123 14 H 4.873487 4.661902 3.486515 2.137984 2.698903 15 S 5.008653 4.128622 3.291880 3.675563 4.723880 16 O 5.089218 4.453725 3.430965 3.203196 4.138450 17 O 5.992955 4.917540 4.082346 4.720185 5.920523 18 H 4.919878 4.222992 2.775270 2.144539 3.452307 19 H 4.047510 2.705257 2.139616 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924663 0.000000 8 H 2.183269 5.562221 0.000000 9 H 3.442439 3.718637 2.492544 0.000000 10 C 4.220904 1.080390 4.574023 2.639198 0.000000 11 C 3.673478 2.708881 5.302059 4.657325 2.942340 12 H 2.130566 4.929239 4.305208 5.012566 4.658685 13 H 1.088391 6.007663 2.457819 4.305827 5.307067 14 H 4.040998 3.732956 5.932535 5.612285 4.023262 15 S 5.274015 2.952869 5.837693 4.384598 2.949813 16 O 4.952018 3.249185 6.022512 5.008443 3.423059 17 O 6.444360 3.111834 6.772461 4.917107 3.288798 18 H 4.602083 2.095835 6.003903 4.928135 2.704590 19 H 4.882213 1.796117 4.768358 2.441695 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431942 4.761080 0.000000 15 S 3.712386 5.338592 6.217608 4.464803 0.000000 16 O 2.919484 4.499045 5.824707 3.411570 1.411100 17 O 4.660167 6.584830 7.436906 5.476013 1.410902 18 H 1.080815 3.714963 5.561161 1.799496 3.423183 19 H 4.022610 5.615162 5.940616 5.103462 3.327496 16 17 18 19 16 O 0.000000 17 O 2.608068 0.000000 18 H 2.773955 4.100170 0.000000 19 H 4.138875 3.320292 3.727201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149305 0.6075082 0.5445441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9405549503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378917442E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054006 -0.000058156 -0.000113840 2 6 0.000018511 0.000035058 0.000002407 3 6 -0.000191190 0.000088410 0.000186852 4 6 -0.000328615 0.000062363 0.000228360 5 6 -0.000313741 -0.000055223 0.000135056 6 6 -0.000113663 -0.000095221 -0.000018446 7 1 -0.000031716 0.000018920 0.000035215 8 1 0.000022725 -0.000002991 -0.000019237 9 1 0.000012259 0.000008937 -0.000003943 10 6 -0.000253790 0.000175465 0.000341403 11 6 -0.000502512 0.000107936 0.000371183 12 1 -0.000037641 -0.000011362 0.000017683 13 1 -0.000006389 -0.000014559 -0.000006342 14 1 -0.000052883 0.000003085 0.000038365 15 16 0.000993252 0.000052169 -0.000727781 16 8 0.000893472 0.000132898 -0.000393031 17 8 -0.000101261 -0.000480828 -0.000143473 18 1 -0.000046598 0.000015172 0.000038606 19 1 -0.000014226 0.000017926 0.000030963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993252 RMS 0.000257751 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008695527 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73116 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741569 -1.172524 -0.512106 2 6 0 -1.622147 -1.548734 0.136099 3 6 0 -0.727976 -0.573946 0.784201 4 6 0 -1.094202 0.862171 0.668493 5 6 0 -2.335681 1.185609 -0.054188 6 6 0 -3.110232 0.234390 -0.610437 7 1 0 1.039519 -0.341808 1.977246 8 1 0 -3.406464 -1.896694 -0.981267 9 1 0 -1.337478 -2.597444 0.219256 10 6 0 0.369461 -0.995244 1.437579 11 6 0 -0.335863 1.849198 1.175659 12 1 0 -2.594930 2.242910 -0.121026 13 1 0 -4.026411 0.475919 -1.146067 14 1 0 -0.582773 2.897101 1.078784 15 16 0 2.160245 -0.136423 -0.770388 16 8 0 1.760850 1.216205 -0.802823 17 8 0 3.231608 -0.851329 -0.195056 18 1 0 0.593987 1.686728 1.702093 19 1 0 0.647267 -2.035568 1.525980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468454 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.602564 3.454122 2.145061 2.777619 4.225129 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781440 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873723 4.662017 3.486551 2.137952 2.699170 15 S 5.016771 4.137974 3.309078 3.695807 4.740682 16 O 5.105126 4.468907 3.452180 3.231320 4.164488 17 O 5.990203 4.914771 4.088300 4.732275 5.929896 18 H 4.919748 4.222771 2.775024 2.144342 3.452333 19 H 4.047573 2.705368 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.924281 0.000000 8 H 2.183297 5.562125 0.000000 9 H 3.442431 3.718674 2.492591 0.000000 10 C 4.220738 1.080369 4.573952 2.639128 0.000000 11 C 3.673536 2.708270 5.302133 4.657312 2.942267 12 H 2.130542 4.928767 4.305220 5.012584 4.658595 13 H 1.088403 6.007280 2.457801 4.305813 5.306905 14 H 4.041231 3.732238 5.932749 5.612343 4.023162 15 S 5.285926 2.974509 5.842197 4.389770 2.969781 16 O 4.972767 3.267493 6.035156 5.018784 3.441783 17 O 6.447500 3.127901 6.765716 4.908881 3.298196 18 H 4.601990 2.095034 6.003743 4.927828 2.704321 19 H 4.882190 1.796197 4.768470 2.441812 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432342 4.761379 0.000000 15 S 3.736354 5.356733 6.228227 4.488413 0.000000 16 O 2.951487 4.526786 5.844504 3.443607 1.410734 17 O 4.679589 6.597601 7.439412 5.497536 1.410644 18 H 1.080810 3.715144 5.561129 1.799523 3.448217 19 H 4.022520 5.615144 5.940595 5.103352 3.342029 16 17 18 19 16 O 0.000000 17 O 2.609062 0.000000 18 H 2.803135 4.122857 0.000000 19 H 4.151797 3.323132 3.726840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059353 0.6042881 0.5424321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6046876217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610790547E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050033 -0.000054626 -0.000101757 2 6 0.000017358 0.000032694 0.000005150 3 6 -0.000178444 0.000081085 0.000175121 4 6 -0.000305618 0.000057111 0.000211410 5 6 -0.000290303 -0.000053477 0.000121715 6 6 -0.000104782 -0.000089770 -0.000016706 7 1 -0.000030257 0.000017219 0.000033279 8 1 0.000021222 -0.000002585 -0.000017123 9 1 0.000011403 0.000008596 -0.000003283 10 6 -0.000237567 0.000162686 0.000318170 11 6 -0.000467590 0.000098076 0.000341085 12 1 -0.000034719 -0.000010887 0.000015771 13 1 -0.000005736 -0.000013687 -0.000005813 14 1 -0.000048958 0.000002669 0.000034725 15 16 0.000930797 0.000051984 -0.000684602 16 8 0.000843264 0.000126230 -0.000353014 17 8 -0.000113051 -0.000444028 -0.000138407 18 1 -0.000043819 0.000013938 0.000035601 19 1 -0.000013234 0.000016771 0.000028679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930797 RMS 0.000240962 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009418527 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.00043 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740264 -1.174113 -0.514825 2 6 0 -1.621749 -1.548038 0.136204 3 6 0 -0.732624 -0.571714 0.789007 4 6 0 -1.102401 0.863638 0.674102 5 6 0 -2.343318 1.184436 -0.050859 6 6 0 -3.113285 0.231838 -0.611059 7 1 0 1.030706 -0.335860 1.987022 8 1 0 -3.401247 -1.899375 -0.987767 9 1 0 -1.333916 -2.595992 0.218095 10 6 0 0.363067 -0.990937 1.446383 11 6 0 -0.348318 1.851957 1.184898 12 1 0 -2.606004 2.240984 -0.115970 13 1 0 -4.028967 0.471460 -1.148415 14 1 0 -0.598330 2.899259 1.089881 15 16 0 2.169156 -0.135569 -0.777608 16 8 0 1.777793 1.219055 -0.809853 17 8 0 3.230303 -0.861118 -0.197287 18 1 0 0.580749 1.691114 1.713202 19 1 0 0.643211 -2.030597 1.535013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.602404 3.454045 2.144808 2.777175 4.224725 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215158 3.779068 2.485679 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.873942 4.662117 3.486576 2.137922 2.699424 15 S 5.024941 4.147419 3.326384 3.716041 4.757415 16 O 5.121243 4.484274 3.473528 3.259442 4.190565 17 O 5.987192 4.911770 4.094059 4.744094 5.938939 18 H 4.919629 4.222562 2.774793 2.144163 3.452362 19 H 4.047629 2.705471 2.139576 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923918 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718702 2.492636 0.000000 10 C 4.220577 1.080351 4.573883 2.639061 0.000000 11 C 3.673594 2.707703 5.302202 4.657292 2.942191 12 H 2.130520 4.928322 4.305231 5.012599 4.658502 13 H 1.088414 6.006915 2.457784 4.305800 5.306746 14 H 4.041451 3.731570 5.932947 5.612386 4.023059 15 S 5.297821 2.996559 5.846758 4.395068 2.989941 16 O 4.993672 3.286094 6.048035 5.029314 3.460652 17 O 6.450339 3.144094 6.758720 4.900452 3.307498 18 H 4.601908 2.094293 6.003594 4.927532 2.704067 19 H 4.882161 1.796274 4.768572 2.441921 1.080383 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432726 4.761664 0.000000 15 S 3.760234 5.374748 6.238807 4.511837 0.000000 16 O 2.983278 4.554502 5.864468 3.475348 1.410393 17 O 4.698696 6.610003 7.441601 5.518666 1.410400 18 H 1.080805 3.715322 5.561105 1.799547 3.473318 19 H 4.022429 5.615117 5.940566 5.103238 3.356762 16 17 18 19 16 O 0.000000 17 O 2.610008 0.000000 18 H 2.832236 4.145358 0.000000 19 H 4.164842 3.325896 3.726498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970351 0.6011005 0.5403265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2725016353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759982104E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046514 -0.000051382 -0.000091130 2 6 0.000015689 0.000030204 0.000008137 3 6 -0.000167082 0.000073704 0.000165169 4 6 -0.000283990 0.000051838 0.000195594 5 6 -0.000268247 -0.000051832 0.000109540 6 6 -0.000096043 -0.000084465 -0.000015620 7 1 -0.000028991 0.000015577 0.000031596 8 1 0.000019873 -0.000002191 -0.000015265 9 1 0.000010525 0.000008207 -0.000002607 10 6 -0.000224003 0.000150044 0.000298765 11 6 -0.000433816 0.000088806 0.000312274 12 1 -0.000031979 -0.000010423 0.000014052 13 1 -0.000005055 -0.000012833 -0.000005398 14 1 -0.000045174 0.000002317 0.000031290 15 16 0.000874268 0.000053051 -0.000645928 16 8 0.000795142 0.000120110 -0.000315461 17 8 -0.000124087 -0.000409092 -0.000134485 18 1 -0.000041027 0.000012759 0.000032624 19 1 -0.000012515 0.000015601 0.000026853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874268 RMS 0.000225492 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010253468 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.26970 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738970 -1.175716 -0.517443 2 6 0 -1.621375 -1.547368 0.136408 3 6 0 -0.737304 -0.569529 0.793872 4 6 0 -1.110565 0.865046 0.679655 5 6 0 -2.350870 1.183221 -0.047638 6 6 0 -3.116292 0.229258 -0.611697 7 1 0 1.021715 -0.330029 1.997068 8 1 0 -3.396064 -1.902058 -0.994093 9 1 0 -1.330408 -2.594558 0.217092 10 6 0 0.356597 -0.986702 1.455287 11 6 0 -0.360666 1.854651 1.193942 12 1 0 -2.616934 2.239009 -0.111128 13 1 0 -4.031457 0.466981 -1.150796 14 1 0 -0.613684 2.901345 1.100587 15 16 0 2.178087 -0.134626 -0.784950 16 8 0 1.794885 1.222012 -0.816574 17 8 0 3.228708 -0.870901 -0.199566 18 1 0 0.567558 1.695438 1.724208 19 1 0 0.639073 -2.025697 1.544123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876330 2.468756 1.346877 7 H 4.602250 3.453968 2.144572 2.776761 4.224344 8 H 1.089284 2.133860 3.470081 3.960025 3.392219 9 H 2.129953 1.089853 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486591 3.781233 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.874145 4.662202 3.486592 2.137894 2.699664 15 S 5.033178 4.157001 3.343849 3.736261 4.774076 16 O 5.137550 4.499831 3.495016 3.287517 4.216639 17 O 5.983907 4.908543 4.099634 4.755611 5.947621 18 H 4.919517 4.222360 2.774574 2.144000 3.452394 19 H 4.047678 2.705566 2.139559 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 4.923572 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718722 2.492681 0.000000 10 C 4.220420 1.080337 4.573817 2.638999 0.000000 11 C 3.673651 2.707179 5.302263 4.657263 2.942116 12 H 2.130499 4.927902 4.305242 5.012609 4.658407 13 H 1.088424 6.006565 2.457768 4.305787 5.306588 14 H 4.041660 3.730950 5.933128 5.612416 4.022955 15 S 5.309697 3.019106 5.851386 4.400556 3.010402 16 O 5.014698 3.305028 6.061128 5.040053 3.479719 17 O 6.452847 3.160469 6.751457 4.891844 3.316772 18 H 4.601835 2.093617 6.003452 4.927245 2.703830 19 H 4.882126 1.796347 4.768664 2.442022 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080880 2.433096 4.761935 0.000000 15 S 3.783979 5.392626 6.249337 4.535014 0.000000 16 O 3.014764 4.582148 5.884559 3.506689 1.410075 17 O 4.717426 6.622001 7.443438 5.539334 1.410170 18 H 1.080800 3.715497 5.561087 1.799568 3.498401 19 H 4.022338 5.615083 5.940529 5.103123 3.371839 16 17 18 19 16 O 0.000000 17 O 2.610907 0.000000 18 H 2.861125 4.167581 0.000000 19 H 4.178087 3.328696 3.726176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882119 0.5979457 0.5382293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9439312381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121832539510E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043369 -0.000048421 -0.000081763 2 6 0.000013655 0.000027619 0.000011218 3 6 -0.000156923 0.000066307 0.000156745 4 6 -0.000263682 0.000046577 0.000180771 5 6 -0.000247559 -0.000050285 0.000098452 6 6 -0.000087593 -0.000079361 -0.000014983 7 1 -0.000027914 0.000013994 0.000030148 8 1 0.000018660 -0.000001814 -0.000013625 9 1 0.000009643 0.000007780 -0.000001935 10 6 -0.000212862 0.000137629 0.000282697 11 6 -0.000401171 0.000080167 0.000284613 12 1 -0.000029414 -0.000009968 0.000012505 13 1 -0.000004379 -0.000012006 -0.000005059 14 1 -0.000041535 0.000002032 0.000028044 15 16 0.000823185 0.000055110 -0.000611086 16 8 0.000749237 0.000114553 -0.000280197 17 8 -0.000134440 -0.000375978 -0.000131676 18 1 -0.000038238 0.000011648 0.000029710 19 1 -0.000012038 0.000014418 0.000025420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823185 RMS 0.000211259 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011209476 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 7.53897 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737686 -1.177336 -0.519970 2 6 0 -1.621041 -1.546734 0.136727 3 6 0 -0.742032 -0.567410 0.798822 4 6 0 -1.118680 0.866383 0.685144 5 6 0 -2.358321 1.181961 -0.044527 6 6 0 -3.119241 0.226654 -0.612361 7 1 0 1.012508 -0.324346 2.007441 8 1 0 -3.390910 -1.904738 -1.000267 9 1 0 -1.326982 -2.593156 0.216269 10 6 0 0.350004 -0.982565 1.464358 11 6 0 -0.372862 1.857268 1.202745 12 1 0 -2.627702 2.236986 -0.106498 13 1 0 -4.033863 0.462490 -1.153225 14 1 0 -0.628773 2.903354 1.110844 15 16 0 2.187050 -0.133572 -0.792434 16 8 0 1.812103 1.225088 -0.822956 17 8 0 3.226809 -0.880668 -0.201912 18 1 0 0.554477 1.699681 1.735030 19 1 0 0.634783 -2.020899 1.553408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872327 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.602102 3.453894 2.144352 2.776376 4.223981 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442522 1.344558 2.486527 3.781129 11 C 4.215323 3.779097 2.485659 1.343877 2.440035 12 H 3.441024 3.922890 3.498570 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874330 4.662273 3.486601 2.137868 2.699892 15 S 5.041498 4.166764 3.361522 3.756461 4.790657 16 O 5.154029 4.515580 3.516648 3.315497 4.242670 17 O 5.980332 4.905096 4.105033 4.766794 5.955912 18 H 4.919409 4.222164 2.774368 2.143851 3.452427 19 H 4.047720 2.705653 2.139544 3.487823 4.665874 6 7 8 9 10 6 C 0.000000 7 H 4.923241 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718737 2.492725 0.000000 10 C 4.220265 1.080325 4.573753 2.638941 0.000000 11 C 3.673705 2.706700 5.302316 4.657225 2.942045 12 H 2.130479 4.927502 4.305251 5.012616 4.658308 13 H 1.088433 6.006228 2.457754 4.305775 5.306432 14 H 4.041855 3.730380 5.933291 5.612431 4.022852 15 S 5.321552 3.042243 5.856096 4.406297 3.031276 16 O 5.035809 3.324341 6.074421 5.051022 3.499038 17 O 6.454996 3.177084 6.743908 4.883083 3.326085 18 H 4.601767 2.093009 6.003313 4.926964 2.703612 19 H 4.882083 1.796417 4.768747 2.442117 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433451 4.762191 0.000000 15 S 3.807536 5.410350 6.259810 4.557877 0.000000 16 O 3.045848 4.609677 5.904740 3.537518 1.409778 17 O 4.735714 6.633563 7.444893 5.559465 1.409952 18 H 1.080796 3.715667 5.561072 1.799587 3.523377 19 H 4.022249 5.615040 5.940483 5.103009 3.387404 16 17 18 19 16 O 0.000000 17 O 2.611761 0.000000 18 H 2.889663 4.189427 0.000000 19 H 4.191613 3.331647 3.725876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794499 0.5948240 0.5361422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6189264540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122834252682E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040536 -0.000045748 -0.000073477 2 6 0.000011363 0.000024967 0.000014269 3 6 -0.000147798 0.000058953 0.000149641 4 6 -0.000244633 0.000041366 0.000166811 5 6 -0.000228224 -0.000048837 0.000088367 6 6 -0.000079554 -0.000074502 -0.000014618 7 1 -0.000027019 0.000012476 0.000028907 8 1 0.000017567 -0.000001455 -0.000012176 9 1 0.000008781 0.000007325 -0.000001292 10 6 -0.000203921 0.000125530 0.000269505 11 6 -0.000369712 0.000072183 0.000258094 12 1 -0.000027025 -0.000009527 0.000011124 13 1 -0.000003730 -0.000011214 -0.000004768 14 1 -0.000038040 0.000001817 0.000024968 15 16 0.000777117 0.000057927 -0.000579483 16 8 0.000705712 0.000109543 -0.000247164 17 8 -0.000144178 -0.000344647 -0.000129924 18 1 -0.000035472 0.000010609 0.000026889 19 1 -0.000011769 0.000013234 0.000024328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777117 RMS 0.000198201 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 74 Maximum DWI gradient std dev = 0.012300087 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.80823 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736412 -1.178972 -0.522410 2 6 0 -1.620760 -1.546148 0.137171 3 6 0 -0.746821 -0.565373 0.803880 4 6 0 -1.126726 0.867641 0.690558 5 6 0 -2.365659 1.180655 -0.041527 6 6 0 -3.122120 0.224027 -0.613056 7 1 0 1.003041 -0.318841 2.018199 8 1 0 -3.385784 -1.907412 -1.006305 9 1 0 -1.323661 -2.591799 0.215644 10 6 0 0.343244 -0.978557 1.473660 11 6 0 -0.384858 1.859798 1.211258 12 1 0 -2.638287 2.234915 -0.102076 13 1 0 -4.036173 0.457998 -1.155709 14 1 0 -0.643529 2.905280 1.120591 15 16 0 2.196054 -0.132386 -0.800075 16 8 0 1.829428 1.228290 -0.828967 17 8 0 3.224591 -0.890407 -0.204341 18 1 0 0.541573 1.703828 1.745585 19 1 0 0.630269 -2.016237 1.562959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.601959 3.453821 2.144147 2.776018 4.223635 8 H 1.089249 2.133860 3.470153 3.960253 3.392286 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781024 11 C 4.215392 3.779098 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874497 4.662328 3.486603 2.137844 2.700107 15 S 5.049917 4.176748 3.379447 3.776627 4.807151 16 O 5.170665 4.531526 3.538428 3.343332 4.268616 17 O 5.976453 4.901434 4.110264 4.777608 5.963782 18 H 4.919301 4.221970 2.774174 2.143715 3.452460 19 H 4.047754 2.705732 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 4.922922 0.000000 8 H 2.183390 5.561741 0.000000 9 H 3.442394 3.718748 2.492769 0.000000 10 C 4.220112 1.080315 4.573691 2.638888 0.000000 11 C 3.673754 2.706268 5.302359 4.657179 2.941980 12 H 2.130462 4.927119 4.305259 5.012620 4.658204 13 H 1.088442 6.005901 2.457741 4.305762 5.306276 14 H 4.042037 3.729859 5.933434 5.612431 4.022756 15 S 5.333384 3.066059 5.860901 4.412346 3.052668 16 O 5.056975 3.344083 6.087899 5.062239 3.518666 17 O 6.456760 3.194004 6.736060 4.874189 3.335509 18 H 4.601701 2.092477 6.003173 4.926686 2.703417 19 H 4.882033 1.796484 4.768820 2.442206 1.080341 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433795 4.762432 0.000000 15 S 3.830844 5.427906 6.270222 4.580349 0.000000 16 O 3.076424 4.637040 5.924979 3.567714 1.409500 17 O 4.753490 6.644654 7.445937 5.578982 1.409746 18 H 1.080791 3.715833 5.561058 1.799603 3.548151 19 H 4.022166 5.614988 5.940427 5.102899 3.403602 16 17 18 19 16 O 0.000000 17 O 2.612569 0.000000 18 H 2.917709 4.210802 0.000000 19 H 4.205502 3.334869 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707361 0.5917363 0.5340670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2974690876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770746700E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037956 -0.000043353 -0.000066121 2 6 0.000008961 0.000022301 0.000017194 3 6 -0.000139593 0.000051677 0.000143661 4 6 -0.000226829 0.000036224 0.000153690 5 6 -0.000210217 -0.000047480 0.000079204 6 6 -0.000072036 -0.000069931 -0.000014385 7 1 -0.000026298 0.000011023 0.000027847 8 1 0.000016578 -0.000001118 -0.000010893 9 1 0.000007944 0.000006856 -0.000000683 10 6 -0.000196930 0.000113851 0.000258740 11 6 -0.000339503 0.000064872 0.000232733 12 1 -0.000024801 -0.000009094 0.000009883 13 1 -0.000003118 -0.000010461 -0.000004515 14 1 -0.000034702 0.000001666 0.000022061 15 16 0.000735595 0.000061313 -0.000550577 16 8 0.000664755 0.000105042 -0.000216371 17 8 -0.000153328 -0.000315090 -0.000129177 18 1 -0.000032752 0.000009649 0.000024187 19 1 -0.000011683 0.000012054 0.000023521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735595 RMS 0.000186266 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 63 Maximum DWI gradient std dev = 0.013524286 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07749 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735149 -1.180628 -0.524768 2 6 0 -1.620546 -1.545620 0.137751 3 6 0 -0.751684 -0.563436 0.809063 4 6 0 -1.134685 0.868810 0.695886 5 6 0 -2.372867 1.179301 -0.038640 6 6 0 -3.124922 0.221381 -0.613787 7 1 0 0.993273 -0.313545 2.029401 8 1 0 -3.380686 -1.910076 -1.012223 9 1 0 -1.320470 -2.590503 0.215231 10 6 0 0.336271 -0.974705 1.483252 11 6 0 -0.396602 1.862231 1.219429 12 1 0 -2.648668 2.232798 -0.097861 13 1 0 -4.038375 0.453512 -1.158253 14 1 0 -0.657884 2.907118 1.129760 15 16 0 2.205106 -0.131046 -0.807883 16 8 0 1.846838 1.231631 -0.834580 17 8 0 3.222041 -0.900110 -0.206873 18 1 0 0.528914 1.707863 1.755793 19 1 0 0.625461 -2.011744 1.572865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.601820 3.453752 2.143955 2.775686 4.223302 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215450 3.779090 2.485628 1.343781 2.440236 12 H 3.441105 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.874645 4.662368 3.486601 2.137822 2.700311 15 S 5.058448 4.186987 3.397659 3.796741 4.823544 16 O 5.187445 4.547670 3.560357 3.370971 4.294435 17 O 5.972258 4.897561 4.115333 4.788018 5.971201 18 H 4.919192 4.221776 2.773991 2.143589 3.452492 19 H 4.047780 2.705804 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922613 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718757 2.492812 0.000000 10 C 4.219959 1.080306 4.573630 2.638839 0.000000 11 C 3.673799 2.705884 5.302389 4.657122 2.941923 12 H 2.130445 4.926747 4.305266 5.012620 4.658096 13 H 1.088450 6.005580 2.457728 4.305751 5.306117 14 H 4.042204 3.729389 5.933557 5.612416 4.022667 15 S 5.345192 3.090636 5.865815 4.418753 3.074672 16 O 5.078164 3.364302 6.101548 5.073722 3.538654 17 O 6.458116 3.211291 6.727899 4.865183 3.345109 18 H 4.601636 2.092028 6.003030 4.926409 2.703250 19 H 4.881974 1.796549 4.768882 2.442290 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434128 4.762657 0.000000 15 S 3.853834 5.445274 6.280567 4.602348 0.000000 16 O 3.106386 4.664189 5.945247 3.597155 1.409239 17 O 4.770686 6.655240 7.446547 5.597802 1.409549 18 H 1.080785 3.715995 5.561042 1.799616 3.572624 19 H 4.022091 5.614925 5.940359 5.102795 3.420565 16 17 18 19 16 O 0.000000 17 O 2.613335 0.000000 18 H 2.945124 4.231609 0.000000 19 H 4.219838 3.338476 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620606 0.5886838 0.5320057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9795823530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124647516876E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035597 -0.000041235 -0.000059577 2 6 0.000006501 0.000019639 0.000019950 3 6 -0.000132127 0.000044567 0.000138652 4 6 -0.000210220 0.000031219 0.000141322 5 6 -0.000193530 -0.000046201 0.000070944 6 6 -0.000065073 -0.000065688 -0.000014236 7 1 -0.000025740 0.000009641 0.000026935 8 1 0.000015687 -0.000000808 -0.000009754 9 1 0.000007149 0.000006375 -0.000000123 10 6 -0.000191665 0.000102689 0.000249976 11 6 -0.000310665 0.000058215 0.000208626 12 1 -0.000022749 -0.000008673 0.000008781 13 1 -0.000002562 -0.000009754 -0.000004279 14 1 -0.000031525 0.000001574 0.000019321 15 16 0.000698231 0.000065090 -0.000523907 16 8 0.000626473 0.000100968 -0.000187872 17 8 -0.000161941 -0.000287277 -0.000129320 18 1 -0.000030098 0.000008766 0.000021624 19 1 -0.000011742 0.000010895 0.000022937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698231 RMS 0.000175404 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014891030 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.34675 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733900 -1.182305 -0.527048 2 6 0 -1.620411 -1.545162 0.138473 3 6 0 -0.756631 -0.561616 0.814388 4 6 0 -1.142536 0.869882 0.701113 5 6 0 -2.379931 1.177897 -0.035869 6 6 0 -3.127638 0.218718 -0.614555 7 1 0 0.983165 -0.308490 2.041096 8 1 0 -3.375619 -1.912728 -1.018030 9 1 0 -1.317428 -2.589280 0.215039 10 6 0 0.329046 -0.971038 1.493186 11 6 0 -0.408043 1.864559 1.227207 12 1 0 -2.658824 2.230636 -0.093852 13 1 0 -4.040464 0.449041 -1.160852 14 1 0 -0.671767 2.908865 1.138288 15 16 0 2.214210 -0.129532 -0.815862 16 8 0 1.864313 1.235118 -0.839769 17 8 0 3.219148 -0.909762 -0.209526 18 1 0 0.516565 1.711772 1.765576 19 1 0 0.620296 -2.007453 1.583204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.601683 3.453685 2.143776 2.775378 4.222979 8 H 1.089213 2.133861 3.470211 3.960433 3.392345 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675271 2.442386 1.344279 2.486347 3.780805 11 C 4.215496 3.779070 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184057 3.394370 3.963150 3.470159 2.134054 14 H 4.874773 4.662393 3.486595 2.137802 2.700503 15 S 5.067103 4.197508 3.416183 3.816777 4.839823 16 O 5.204354 4.564013 3.582434 3.398361 4.320086 17 O 5.967736 4.893481 4.120245 4.797987 5.978140 18 H 4.919078 4.221581 2.773820 2.143473 3.452523 19 H 4.047797 2.705869 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 4.922310 0.000000 8 H 2.183426 5.561550 0.000000 9 H 3.442373 3.718766 2.492856 0.000000 10 C 4.219805 1.080300 4.573569 2.638796 0.000000 11 C 3.673837 2.705553 5.302405 4.657053 2.941879 12 H 2.130430 4.926383 4.305272 5.012618 4.657979 13 H 1.088458 6.005262 2.457716 4.305739 5.305955 14 H 4.042358 3.728972 5.933657 5.612385 4.022589 15 S 5.356971 3.116040 5.870848 4.425560 3.097366 16 O 5.099350 3.385046 6.115358 5.085481 3.559052 17 O 6.459041 3.229001 6.719417 4.856084 3.354947 18 H 4.601571 2.091670 6.002880 4.926129 2.703115 19 H 4.881904 1.796613 4.768934 2.442370 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080755 2.434453 4.762867 0.000000 15 S 3.876434 5.462430 6.290843 4.623788 0.000000 16 O 3.135632 4.691078 5.965518 3.625719 1.408996 17 O 4.787230 6.665286 7.446699 5.615846 1.409363 18 H 1.080780 3.716153 5.561024 1.799626 3.596696 19 H 4.022026 5.614850 5.940277 5.102701 3.438411 16 17 18 19 16 O 0.000000 17 O 2.614057 0.000000 18 H 2.971776 4.251756 0.000000 19 H 4.234696 3.342579 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534176 0.5856684 0.5299605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6653509462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469905587E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033439 -0.000039376 -0.000053734 2 6 0.000004074 0.000017023 0.000022493 3 6 -0.000125288 0.000037668 0.000134464 4 6 -0.000194789 0.000026380 0.000129759 5 6 -0.000178110 -0.000044998 0.000063477 6 6 -0.000058722 -0.000061789 -0.000014074 7 1 -0.000025324 0.000008337 0.000026142 8 1 0.000014879 -0.000000526 -0.000008743 9 1 0.000006405 0.000005896 0.000000382 10 6 -0.000187854 0.000092144 0.000242752 11 6 -0.000283297 0.000052197 0.000185816 12 1 -0.000020856 -0.000008262 0.000007797 13 1 -0.000002065 -0.000009096 -0.000004059 14 1 -0.000028525 0.000001522 0.000016754 15 16 0.000664467 0.000069068 -0.000499001 16 8 0.000591005 0.000097275 -0.000161714 17 8 -0.000169986 -0.000261198 -0.000130262 18 1 -0.000027535 0.000007962 0.000019223 19 1 -0.000011919 0.000009773 0.000022530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664467 RMS 0.000165553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016396007 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61601 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732667 -1.184005 -0.529249 2 6 0 -1.620362 -1.544782 0.139342 3 6 0 -0.761668 -0.559927 0.819864 4 6 0 -1.150258 0.870848 0.706224 5 6 0 -2.386837 1.176443 -0.033215 6 6 0 -3.130264 0.216040 -0.615357 7 1 0 0.972686 -0.303702 2.053324 8 1 0 -3.370586 -1.915366 -1.023735 9 1 0 -1.314551 -2.588143 0.215071 10 6 0 0.321536 -0.967580 1.503501 11 6 0 -0.419130 1.866773 1.234545 12 1 0 -2.668736 2.228430 -0.090048 13 1 0 -4.042436 0.444591 -1.163500 14 1 0 -0.685110 2.910517 1.146114 15 16 0 2.223363 -0.127828 -0.824007 16 8 0 1.881835 1.238761 -0.844518 17 8 0 3.215901 -0.919352 -0.212320 18 1 0 0.504590 1.715543 1.774863 19 1 0 0.614716 -2.003394 1.594038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 4.601549 3.453622 2.143608 2.775092 4.222661 8 H 1.089195 2.133862 3.470234 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344198 2.486291 3.780689 11 C 4.215527 3.779039 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134048 14 H 4.874879 4.662401 3.486587 2.137783 2.700686 15 S 5.075887 4.208328 3.435030 3.836702 4.855968 16 O 5.221381 4.580554 3.604657 3.425456 4.345533 17 O 5.962881 4.889199 4.125003 4.807482 5.984573 18 H 4.918958 4.221383 2.773661 2.143367 3.452553 19 H 4.047805 2.705927 2.139480 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 4.922010 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442364 3.718777 2.492900 0.000000 10 C 4.219649 1.080294 4.573509 2.638761 0.000000 11 C 3.673868 2.705274 5.302405 4.656972 2.941850 12 H 2.130416 4.926021 4.305277 5.012614 4.657853 13 H 1.088464 6.004943 2.457705 4.305728 5.305786 14 H 4.042496 3.728608 5.933732 5.612336 4.022524 15 S 5.368716 3.142317 5.876007 4.432795 3.120805 16 O 5.120509 3.406351 6.129320 5.097530 3.579897 17 O 6.459518 3.247181 6.710608 4.846909 3.365074 18 H 4.601503 2.091412 6.002720 4.925845 2.703016 19 H 4.881823 1.796675 4.768975 2.442449 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080725 2.434772 4.763061 0.000000 15 S 3.898569 5.479351 6.301044 4.644582 0.000000 16 O 3.164070 4.717665 5.985770 3.653299 1.408768 17 O 4.803058 6.674761 7.446378 5.633040 1.409185 18 H 1.080774 3.716308 5.561002 1.799632 3.620266 19 H 4.021973 5.614761 5.940178 5.102618 3.457230 16 17 18 19 16 O 0.000000 17 O 2.614739 0.000000 18 H 2.997546 4.271157 0.000000 19 H 4.250143 3.347274 3.724959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448054 0.5826926 0.5279337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549124869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126243030047E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031467 -0.000037763 -0.000048502 2 6 0.000001751 0.000014488 0.000024801 3 6 -0.000118937 0.000031054 0.000130951 4 6 -0.000180461 0.000021767 0.000118958 5 6 -0.000163938 -0.000043855 0.000056786 6 6 -0.000052977 -0.000058253 -0.000013893 7 1 -0.000025030 0.000007110 0.000025403 8 1 0.000014144 -0.000000276 -0.000007843 9 1 0.000005712 0.000005425 0.000000836 10 6 -0.000185194 0.000082319 0.000236643 11 6 -0.000257507 0.000046776 0.000164398 12 1 -0.000019122 -0.000007861 0.000006927 13 1 -0.000001631 -0.000008491 -0.000003847 14 1 -0.000025704 0.000001500 0.000014361 15 16 0.000633797 0.000073153 -0.000475379 16 8 0.000558400 0.000093775 -0.000137928 17 8 -0.000177493 -0.000236802 -0.000131903 18 1 -0.000025088 0.000007230 0.000016988 19 1 -0.000012189 0.000008706 0.000022244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633797 RMS 0.000156635 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018043077 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.88526 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731452 -1.185730 -0.531373 2 6 0 -1.620407 -1.544490 0.140359 3 6 0 -0.766800 -0.558383 0.825497 4 6 0 -1.157831 0.871703 0.711205 5 6 0 -2.393572 1.174938 -0.030680 6 6 0 -3.132796 0.213348 -0.616191 7 1 0 0.961812 -0.299202 2.066106 8 1 0 -3.365592 -1.917988 -1.029341 9 1 0 -1.311850 -2.587105 0.215330 10 6 0 0.313715 -0.964351 1.514223 11 6 0 -0.429818 1.868868 1.241399 12 1 0 -2.678387 2.226182 -0.086444 13 1 0 -4.044291 0.440169 -1.166186 14 1 0 -0.697854 2.912075 1.153188 15 16 0 2.232560 -0.125922 -0.832304 16 8 0 1.899388 1.242564 -0.848815 17 8 0 3.212294 -0.928867 -0.215273 18 1 0 0.493043 1.719166 1.783594 19 1 0 0.608679 -1.999591 1.605414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.601416 3.453563 2.143452 2.774827 4.222346 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442313 1.344123 2.486238 3.780567 11 C 4.215544 3.778995 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963062 3.470226 2.134041 14 H 4.874963 4.662391 3.486576 2.137766 2.700860 15 S 5.084798 4.219451 3.454198 3.856478 4.871954 16 O 5.238517 4.597292 3.627021 3.452214 4.370746 17 O 5.957685 4.884717 4.129606 4.816472 5.990476 18 H 4.918827 4.221177 2.773514 2.143268 3.452582 19 H 4.047802 2.705980 2.139461 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 4.921711 0.000000 8 H 2.183455 5.561356 0.000000 9 H 3.442354 3.718792 2.492945 0.000000 10 C 4.219487 1.080290 4.573449 2.638734 0.000000 11 C 3.673891 2.705052 5.302387 4.656876 2.941837 12 H 2.130404 4.925657 4.305282 5.012606 4.657716 13 H 1.088470 6.004619 2.457695 4.305718 5.305609 14 H 4.042619 3.728299 5.933781 5.612267 4.022474 15 S 5.380414 3.169481 5.881295 4.440473 3.145015 16 O 5.141622 3.428244 6.143426 5.109874 3.601219 17 O 6.459532 3.265859 6.701466 4.837670 3.375526 18 H 4.601431 2.091260 6.002546 4.925552 2.702958 19 H 4.881727 1.796736 4.769007 2.442528 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435087 4.763240 0.000000 15 S 3.920165 5.496008 6.311165 4.664647 0.000000 16 O 3.191622 4.743916 6.005987 3.679803 1.408556 17 O 4.818112 6.683641 7.445571 5.649317 1.409017 18 H 1.080768 3.716461 5.560975 1.799634 3.643239 19 H 4.021935 5.614655 5.940062 5.102548 3.477081 16 17 18 19 16 O 0.000000 17 O 2.615380 0.000000 18 H 3.022339 4.289740 0.000000 19 H 4.266232 3.352635 3.724818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362273 0.5797593 0.5259278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484631286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126971672121E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029665 -0.000036377 -0.000043781 2 6 -0.000000422 0.000012060 0.000026857 3 6 -0.000112940 0.000024807 0.000127949 4 6 -0.000167174 0.000017435 0.000108927 5 6 -0.000150957 -0.000042764 0.000050797 6 6 -0.000047825 -0.000055084 -0.000013658 7 1 -0.000024824 0.000005971 0.000024689 8 1 0.000013472 -0.000000061 -0.000007035 9 1 0.000005078 0.000004967 0.000001238 10 6 -0.000183360 0.000073290 0.000231189 11 6 -0.000233386 0.000041901 0.000144415 12 1 -0.000017539 -0.000007473 0.000006156 13 1 -0.000001258 -0.000007939 -0.000003644 14 1 -0.000023074 0.000001485 0.000012147 15 16 0.000605597 0.000077167 -0.000452592 16 8 0.000528637 0.000090389 -0.000116491 17 8 -0.000184407 -0.000214055 -0.000134110 18 1 -0.000022771 0.000006567 0.000014925 19 1 -0.000012512 0.000007714 0.000022023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605597 RMS 0.000148549 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019815190 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.15450 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730258 -1.187482 -0.533417 2 6 0 -1.620549 -1.544292 0.141526 3 6 0 -0.772025 -0.556991 0.831283 4 6 0 -1.165238 0.872443 0.716042 5 6 0 -2.400128 1.173382 -0.028264 6 6 0 -3.135232 0.210643 -0.617050 7 1 0 0.950535 -0.295005 2.079445 8 1 0 -3.360641 -1.920594 -1.034847 9 1 0 -1.309333 -2.586172 0.215814 10 6 0 0.305572 -0.961363 1.525360 11 6 0 -0.440071 1.870840 1.247738 12 1 0 -2.687766 2.223895 -0.083040 13 1 0 -4.046033 0.435777 -1.168898 14 1 0 -0.709954 2.913537 1.159472 15 16 0 2.241788 -0.123803 -0.840731 16 8 0 1.916963 1.246532 -0.852659 17 8 0 3.208321 -0.938297 -0.218403 18 1 0 0.481972 1.722633 1.791720 19 1 0 0.602158 -1.996060 1.617352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872930 2.525468 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.601283 3.453508 2.143306 2.774581 4.222030 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442283 1.344052 2.486187 3.780436 11 C 4.215543 3.778936 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.875024 4.662364 3.486564 2.137751 2.701027 15 S 5.093830 4.230870 3.473665 3.876065 4.887757 16 O 5.255759 4.614227 3.649522 3.478610 4.395708 17 O 5.952147 4.880037 4.134053 4.824934 5.995835 18 H 4.918684 4.220964 2.773380 2.143177 3.452610 19 H 4.047790 2.706027 2.139440 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 4.921409 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718813 2.492992 0.000000 10 C 4.219320 1.080287 4.573390 2.638718 0.000000 11 C 3.673906 2.704885 5.302348 4.656763 2.941842 12 H 2.130394 4.925284 4.305286 5.012597 4.657563 13 H 1.088475 6.004287 2.457686 4.305709 5.305421 14 H 4.042728 3.728044 5.933802 5.612178 4.022440 15 S 5.392053 3.197510 5.886709 4.448596 3.169988 16 O 5.162679 3.450732 6.157676 5.122523 3.623031 17 O 6.459075 3.285046 6.691991 4.828378 3.386324 18 H 4.601354 2.091220 6.002354 4.925247 2.702943 19 H 4.881617 1.796798 4.769028 2.442609 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080669 2.435402 4.763404 0.000000 15 S 3.941152 5.512375 6.321196 4.683911 0.000000 16 O 3.218235 4.769809 6.026163 3.705167 1.408358 17 O 4.832348 6.691907 7.444271 5.664631 1.408857 18 H 1.080761 3.716614 5.560942 1.799632 3.665526 19 H 4.021911 5.614530 5.939924 5.102493 3.497985 16 17 18 19 16 O 0.000000 17 O 2.615982 0.000000 18 H 3.046081 4.307450 0.000000 19 H 4.282997 3.358711 3.724719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276915 0.5768717 0.5239452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462403340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127660150396E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028018 -0.000035197 -0.000039484 2 6 -0.000002392 0.000009763 0.000028660 3 6 -0.000107174 0.000018998 0.000125273 4 6 -0.000154850 0.000013438 0.000099645 5 6 -0.000139090 -0.000041717 0.000045445 6 6 -0.000043240 -0.000052260 -0.000013354 7 1 -0.000024668 0.000004926 0.000023955 8 1 0.000012852 0.000000119 -0.000006307 9 1 0.000004502 0.000004530 0.000001589 10 6 -0.000181992 0.000065123 0.000225955 11 6 -0.000210998 0.000037517 0.000125889 12 1 -0.000016099 -0.000007102 0.000005474 13 1 -0.000000946 -0.000007441 -0.000003445 14 1 -0.000020641 0.000001458 0.000010117 15 16 0.000579221 0.000080967 -0.000430170 16 8 0.000501624 0.000087006 -0.000097334 17 8 -0.000190674 -0.000192911 -0.000136753 18 1 -0.000020599 0.000005967 0.000013029 19 1 -0.000012855 0.000006816 0.000021816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579221 RMS 0.000141174 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696697 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.42375 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729087 -1.189265 -0.535379 2 6 0 -1.620788 -1.544193 0.142839 3 6 0 -0.777340 -0.555756 0.837215 4 6 0 -1.172466 0.873068 0.720724 5 6 0 -2.406498 1.171773 -0.025967 6 6 0 -3.137575 0.207923 -0.617930 7 1 0 0.938859 -0.291112 2.093320 8 1 0 -3.355738 -1.923189 -1.040247 9 1 0 -1.307001 -2.585351 0.216521 10 6 0 0.297109 -0.958622 1.536900 11 6 0 -0.449864 1.872688 1.253539 12 1 0 -2.696866 2.221568 -0.079829 13 1 0 -4.047666 0.431415 -1.171621 14 1 0 -0.721377 2.914906 1.164945 15 16 0 2.251029 -0.121470 -0.849256 16 8 0 1.934560 1.250666 -0.856055 17 8 0 3.203978 -0.947634 -0.221729 18 1 0 0.471407 1.725944 1.799208 19 1 0 0.595145 -1.992808 1.629850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525489 1.487021 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469020 1.346811 7 H 4.601148 3.453459 2.143169 2.774352 4.221708 8 H 1.089140 2.133866 3.470284 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442259 1.343987 2.486139 3.780295 11 C 4.215524 3.778861 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875061 4.662317 3.486550 2.137736 2.701188 15 S 5.102966 4.242566 3.493395 3.895416 4.903350 16 O 5.273111 4.631363 3.672155 3.504629 4.420414 17 O 5.946262 4.875158 4.138336 4.832850 6.000638 18 H 4.918527 4.220738 2.773257 2.143093 3.452638 19 H 4.047768 2.706070 2.139417 3.487722 4.665422 6 7 8 9 10 6 C 0.000000 7 H 4.921100 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718843 2.493040 0.000000 10 C 4.219144 1.080285 4.573332 2.638715 0.000000 11 C 3.673912 2.704776 5.302286 4.656630 2.941867 12 H 2.130385 4.924899 4.305290 5.012586 4.657393 13 H 1.088479 6.003941 2.457678 4.305700 5.305220 14 H 4.042822 3.727844 5.933792 5.612067 4.022423 15 S 5.403616 3.226348 5.892241 4.457148 3.195680 16 O 5.183683 3.473804 6.172077 5.135481 3.645331 17 O 6.458141 3.304730 6.682182 4.819037 3.397468 18 H 4.601271 2.091298 6.002143 4.924926 2.702976 19 H 4.881489 1.796861 4.769040 2.442697 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636021 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435721 4.763556 0.000000 15 S 3.961470 5.528427 6.331126 4.702317 0.000000 16 O 3.243884 4.795340 6.046303 3.729362 1.408175 17 O 4.845740 6.699548 7.442474 5.678952 1.408705 18 H 1.080754 3.716770 5.560904 1.799627 3.687053 19 H 4.021904 5.614384 5.939763 5.102453 3.519918 16 17 18 19 16 O 0.000000 17 O 2.616546 0.000000 18 H 3.068734 4.324252 0.000000 19 H 4.300451 3.365523 3.724662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192102 0.5740332 0.5219877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485020483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312200259E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026501 -0.000034204 -0.000035518 2 6 -0.000004119 0.000007622 0.000030193 3 6 -0.000101537 0.000013703 0.000122737 4 6 -0.000143390 0.000009827 0.000091070 5 6 -0.000128266 -0.000040708 0.000040658 6 6 -0.000039181 -0.000049766 -0.000012968 7 1 -0.000024518 0.000003980 0.000023167 8 1 0.000012273 0.000000263 -0.000005638 9 1 0.000003985 0.000004118 0.000001893 10 6 -0.000180708 0.000057859 0.000220524 11 6 -0.000190372 0.000033568 0.000108817 12 1 -0.000014792 -0.000006749 0.000004871 13 1 -0.000000691 -0.000006995 -0.000003247 14 1 -0.000018406 0.000001403 0.000008268 15 16 0.000554000 0.000084413 -0.000407664 16 8 0.000477225 0.000083491 -0.000080320 17 8 -0.000196244 -0.000173278 -0.000139713 18 1 -0.000018582 0.000005428 0.000011297 19 1 -0.000013181 0.000006025 0.000021573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554000 RMS 0.000134372 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023675363 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.69300 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727941 -1.191082 -0.537256 2 6 0 -1.621121 -1.544195 0.144296 3 6 0 -0.782734 -0.554677 0.843278 4 6 0 -1.179508 0.873579 0.725241 5 6 0 -2.412684 1.170113 -0.023786 6 6 0 -3.139826 0.205187 -0.618822 7 1 0 0.926804 -0.287516 2.107687 8 1 0 -3.350887 -1.925777 -1.045535 9 1 0 -1.304848 -2.584645 0.217445 10 6 0 0.288339 -0.956123 1.548814 11 6 0 -0.459184 1.874415 1.258791 12 1 0 -2.705689 2.219202 -0.076808 13 1 0 -4.049200 0.427076 -1.174340 14 1 0 -0.732115 2.916185 1.169604 15 16 0 2.260261 -0.118923 -0.857842 16 8 0 1.952192 1.254965 -0.859016 17 8 0 3.199265 -0.956878 -0.225268 18 1 0 0.461368 1.729100 1.806040 19 1 0 0.587652 -1.989831 1.642883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.601012 3.453414 2.143041 2.774139 4.221379 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674893 2.442240 1.343926 2.486092 3.780142 11 C 4.215485 3.778769 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.875073 4.662251 3.486536 2.137723 2.701344 15 S 5.112187 4.254505 3.513333 3.914488 4.918707 16 O 5.290588 4.648710 3.694919 3.530278 4.444879 17 O 5.940029 4.870076 4.142447 4.840216 6.004886 18 H 4.918352 4.220500 2.773145 2.143016 3.452666 19 H 4.047735 2.706110 2.139391 3.487698 4.665302 6 7 8 9 10 6 C 0.000000 7 H 4.920782 0.000000 8 H 2.183492 5.561056 0.000000 9 H 3.442332 3.718883 2.493090 0.000000 10 C 4.218958 1.080283 4.573275 2.638726 0.000000 11 C 3.673908 2.704725 5.302200 4.656476 2.941913 12 H 2.130379 4.924496 4.305295 5.012573 4.657203 13 H 1.088483 6.003579 2.457672 4.305693 5.305002 14 H 4.042902 3.727696 5.933752 5.611931 4.022424 15 S 5.415083 3.255901 5.897876 4.466098 3.222014 16 O 5.204650 3.497427 6.186644 5.148756 3.668100 17 O 6.456729 3.324876 6.672038 4.809642 3.408937 18 H 4.601181 2.091497 6.001907 4.924586 2.703058 19 H 4.881343 1.796926 4.769044 2.442793 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436047 4.763695 0.000000 15 S 3.981070 5.544142 6.340945 4.719824 0.000000 16 O 3.268571 4.820524 6.066427 3.752393 1.408005 17 O 4.858282 6.706564 7.440182 5.692279 1.408561 18 H 1.080747 3.716930 5.560859 1.799618 3.707759 19 H 4.021914 5.614213 5.939577 5.102428 3.542816 16 17 18 19 16 O 0.000000 17 O 2.617074 0.000000 18 H 3.090289 4.340135 0.000000 19 H 4.318584 3.373055 3.724649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107996 0.5712469 0.5200568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1555057611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930888433E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025095 -0.000033368 -0.000031801 2 6 -0.000005581 0.000005648 0.000031444 3 6 -0.000095936 0.000008985 0.000120146 4 6 -0.000132702 0.000006643 0.000083135 5 6 -0.000118390 -0.000039720 0.000036360 6 6 -0.000035615 -0.000047586 -0.000012475 7 1 -0.000024334 0.000003139 0.000022296 8 1 0.000011724 0.000000368 -0.000005017 9 1 0.000003525 0.000003735 0.000002153 10 6 -0.000179125 0.000051515 0.000214533 11 6 -0.000171505 0.000030013 0.000093178 12 1 -0.000013604 -0.000006417 0.000004332 13 1 -0.000000486 -0.000006602 -0.000003047 14 1 -0.000016370 0.000001311 0.000006599 15 16 0.000529306 0.000087364 -0.000384672 16 8 0.000455235 0.000079738 -0.000065266 17 8 -0.000201059 -0.000155062 -0.000142870 18 1 -0.000016727 0.000004942 0.000009719 19 1 -0.000013450 0.000005354 0.000021251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529306 RMS 0.000128003 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741261 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.96224 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726819 -1.192939 -0.539040 2 6 0 -1.621541 -1.544300 0.145890 3 6 0 -0.788195 -0.553748 0.849452 4 6 0 -1.186358 0.873980 0.729585 5 6 0 -2.418689 1.168399 -0.021720 6 6 0 -3.141994 0.202426 -0.619719 7 1 0 0.914405 -0.284195 2.122483 8 1 0 -3.346093 -1.928369 -1.050694 9 1 0 -1.302864 -2.584054 0.218580 10 6 0 0.279291 -0.953849 1.561055 11 6 0 -0.468032 1.876028 1.263493 12 1 0 -2.714245 2.216797 -0.073972 13 1 0 -4.050648 0.422751 -1.177041 14 1 0 -0.742175 2.917381 1.173461 15 16 0 2.269458 -0.116167 -0.866444 16 8 0 1.969884 1.259431 -0.861556 17 8 0 3.194178 -0.966034 -0.229041 18 1 0 0.451856 1.732110 1.812212 19 1 0 0.579710 -1.987113 1.656402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469031 1.346802 7 H 4.600873 3.453376 2.142921 2.773940 4.221037 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187471 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215425 3.778659 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.875059 4.662165 3.486522 2.137711 2.701498 15 S 5.121466 4.266645 3.533414 3.933238 4.933801 16 O 5.308216 4.666282 3.717817 3.555582 4.469137 17 O 5.933447 4.864783 4.146374 4.847031 6.008582 18 H 4.918158 4.220245 2.773045 2.142945 3.452695 19 H 4.047693 2.706148 2.139362 3.487670 4.665163 6 7 8 9 10 6 C 0.000000 7 H 4.920451 0.000000 8 H 2.183503 5.560953 0.000000 9 H 3.442327 3.718935 2.493143 0.000000 10 C 4.218760 1.080282 4.573218 2.638753 0.000000 11 C 3.673895 2.704729 5.302088 4.656299 2.941979 12 H 2.130375 4.924071 4.305301 5.012559 4.656991 13 H 1.088486 6.003197 2.457667 4.305688 5.304768 14 H 4.042969 3.727598 5.933679 5.611769 4.022442 15 S 5.426434 3.286044 5.903595 4.475402 3.248881 16 O 5.225614 3.521549 6.201407 5.162359 3.691308 17 O 6.454843 3.345435 6.661557 4.800181 3.420696 18 H 4.601084 2.091819 6.001646 4.924223 2.703190 19 H 4.881177 1.796992 4.769041 2.442899 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436384 4.763825 0.000000 15 S 3.999915 5.559498 6.350641 4.736408 0.000000 16 O 3.292333 4.845400 6.086572 3.774302 1.407848 17 O 4.869985 6.712966 7.437400 5.704629 1.408426 18 H 1.080739 3.717096 5.560808 1.799605 3.727600 19 H 4.021940 5.614018 5.939365 5.102418 3.566573 16 17 18 19 16 O 0.000000 17 O 2.617568 0.000000 18 H 3.110767 4.355115 0.000000 19 H 4.337366 3.381263 3.724680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024789 0.5685159 0.5181532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8674914949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518582881E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023764 -0.000032665 -0.000028259 2 6 -0.000006748 0.000003854 0.000032412 3 6 -0.000090313 0.000004892 0.000117302 4 6 -0.000122700 0.000003911 0.000075773 5 6 -0.000109372 -0.000038746 0.000032480 6 6 -0.000032497 -0.000045689 -0.000011867 7 1 -0.000024072 0.000002408 0.000021323 8 1 0.000011191 0.000000437 -0.000004427 9 1 0.000003121 0.000003384 0.000002371 10 6 -0.000176896 0.000046082 0.000207696 11 6 -0.000154355 0.000026814 0.000078917 12 1 -0.000012525 -0.000006108 0.000003846 13 1 -0.000000327 -0.000006259 -0.000002841 14 1 -0.000014531 0.000001178 0.000005109 15 16 0.000504593 0.000089718 -0.000360860 16 8 0.000435424 0.000075602 -0.000051947 17 8 -0.000205092 -0.000138123 -0.000146130 18 1 -0.000015035 0.000004507 0.000008284 19 1 -0.000013631 0.000004804 0.000020817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504593 RMS 0.000121934 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901460 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.23149 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725725 -1.194844 -0.540724 2 6 0 -1.622038 -1.544505 0.147616 3 6 0 -0.793707 -0.552959 0.855713 4 6 0 -1.193020 0.874280 0.733750 5 6 0 -2.424524 1.166631 -0.019766 6 6 0 -3.144087 0.199635 -0.620610 7 1 0 0.901709 -0.281119 2.137626 8 1 0 -3.341360 -1.930977 -1.055707 9 1 0 -1.301032 -2.583575 0.219920 10 6 0 0.270002 -0.951780 1.573563 11 6 0 -0.476421 1.877535 1.267654 12 1 0 -2.722549 2.214349 -0.071317 13 1 0 -4.052025 0.418425 -1.179706 14 1 0 -0.751585 2.918499 1.176542 15 16 0 2.278588 -0.113209 -0.875017 16 8 0 1.987675 1.264061 -0.863691 17 8 0 3.188715 -0.975113 -0.233069 18 1 0 0.442860 1.734988 1.817731 19 1 0 0.571368 -1.984630 1.670341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873106 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.600731 3.453343 2.142809 2.773752 4.220681 8 H 1.089085 2.133873 3.470302 3.960680 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343816 2.486003 3.779793 11 C 4.215342 3.778529 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134018 14 H 4.875020 4.662058 3.486506 2.137700 2.701651 15 S 5.130773 4.278933 3.553562 3.951623 4.948607 16 O 5.326036 4.684102 3.740855 3.580582 4.493239 17 O 5.926511 4.859267 4.150102 4.853308 6.011740 18 H 4.917942 4.219972 2.772955 2.142880 3.452726 19 H 4.047640 2.706184 2.139330 3.487640 4.665006 6 7 8 9 10 6 C 0.000000 7 H 4.920107 0.000000 8 H 2.183514 5.560848 0.000000 9 H 3.442325 3.719001 2.493200 0.000000 10 C 4.218549 1.080281 4.573163 2.638798 0.000000 11 C 3.673872 2.704788 5.301947 4.656097 2.942065 12 H 2.130373 4.923620 4.305308 5.012545 4.656754 13 H 1.088489 6.002794 2.457664 4.305685 5.304514 14 H 4.043024 3.727549 5.933573 5.611581 4.022478 15 S 5.437646 3.316626 5.909377 4.485005 3.276150 16 O 5.246625 3.546098 6.216409 5.176303 3.714910 17 O 6.452488 3.366337 6.650736 4.790635 3.432689 18 H 4.600979 2.092263 6.001355 4.923835 2.703372 19 H 4.880992 1.797061 4.769031 2.443019 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080567 2.436735 4.763945 0.000000 15 S 4.017982 5.574481 6.360199 4.752063 0.000000 16 O 3.315230 4.870022 6.106794 3.795163 1.407705 17 O 4.880880 6.718770 7.434137 5.716046 1.408299 18 H 1.080731 3.717271 5.560751 1.799589 3.746548 19 H 4.021982 5.613795 5.939125 5.102423 3.591053 16 17 18 19 16 O 0.000000 17 O 2.618030 0.000000 18 H 3.130215 4.369227 0.000000 19 H 4.356746 3.390074 3.724755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942693 0.5658428 0.5162769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5846751118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076988777E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022479 -0.000032070 -0.000024836 2 6 -0.000007613 0.000002246 0.000033088 3 6 -0.000084624 0.000001457 0.000114046 4 6 -0.000113304 0.000001642 0.000068900 5 6 -0.000101121 -0.000037780 0.000028942 6 6 -0.000029787 -0.000044047 -0.000011132 7 1 -0.000023696 0.000001788 0.000020238 8 1 0.000010664 0.000000469 -0.000003859 9 1 0.000002769 0.000003067 0.000002551 10 6 -0.000173729 0.000041525 0.000199822 11 6 -0.000138850 0.000023950 0.000065973 12 1 -0.000011543 -0.000005823 0.000003405 13 1 -0.000000211 -0.000005961 -0.000002626 14 1 -0.000012882 0.000001009 0.000003789 15 16 0.000479437 0.000091414 -0.000336016 16 8 0.000417536 0.000070937 -0.000040111 17 8 -0.000208327 -0.000122313 -0.000149408 18 1 -0.000013504 0.000004120 0.000006983 19 1 -0.000013694 0.000004371 0.000020249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479437 RMS 0.000116055 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030173286 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.50074 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724658 -1.196804 -0.542297 2 6 0 -1.622601 -1.544808 0.149468 3 6 0 -0.799251 -0.552296 0.862032 4 6 0 -1.199498 0.874486 0.737731 5 6 0 -2.430203 1.164806 -0.017923 6 6 0 -3.146118 0.196800 -0.621485 7 1 0 0.888772 -0.278248 2.153023 8 1 0 -3.336692 -1.933618 -1.060551 9 1 0 -1.299333 -2.583205 0.221458 10 6 0 0.260521 -0.949884 1.586269 11 6 0 -0.484374 1.878948 1.271288 12 1 0 -2.730625 2.211854 -0.068840 13 1 0 -4.053351 0.414079 -1.182318 14 1 0 -0.760388 2.919550 1.178880 15 16 0 2.287618 -0.110061 -0.883511 16 8 0 2.005615 1.268856 -0.865434 17 8 0 3.182872 -0.984132 -0.237376 18 1 0 0.434358 1.737753 1.822612 19 1 0 0.562689 -1.982348 1.684621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458092 2.438990 2.875718 2.469020 1.346795 7 H 4.600584 3.453317 2.142704 2.773575 4.220309 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674651 2.442228 1.343768 2.485960 3.779595 11 C 4.215237 3.778379 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962627 3.470308 2.134015 14 H 4.874955 4.661930 3.486491 2.137690 2.701804 15 S 5.140073 4.291312 3.573689 3.969602 4.963100 16 O 5.344098 4.702200 3.764041 3.605332 4.517254 17 O 5.919216 4.853512 4.153611 4.859060 6.014375 18 H 4.917703 4.219679 2.772874 2.142821 3.452759 19 H 4.047579 2.706220 2.139295 3.487607 4.664830 6 7 8 9 10 6 C 0.000000 7 H 4.919747 0.000000 8 H 2.183525 5.560742 0.000000 9 H 3.442325 3.719082 2.493259 0.000000 10 C 4.218324 1.080280 4.573109 2.638861 0.000000 11 C 3.673839 2.704900 5.301778 4.655868 2.942171 12 H 2.130374 4.923141 4.305316 5.012530 4.656493 13 H 1.088492 6.002366 2.457663 4.305684 5.304240 14 H 4.043067 3.727546 5.933434 5.611366 4.022529 15 S 5.448698 3.347476 5.915198 4.494843 3.303670 16 O 5.267748 3.570987 6.231706 5.190605 3.738850 17 O 6.449671 3.387503 6.639568 4.780975 3.444850 18 H 4.600865 2.092827 6.001034 4.923419 2.703603 19 H 4.880785 1.797133 4.769016 2.443154 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437103 4.764058 0.000000 15 S 4.035253 5.589074 6.369607 4.766796 0.000000 16 O 3.337341 4.894464 6.127163 3.815073 1.407574 17 O 4.891012 6.724000 7.430399 5.726588 1.408180 18 H 1.080723 3.717456 5.560688 1.799570 3.764584 19 H 4.022039 5.613544 5.938857 5.102442 3.616095 16 17 18 19 16 O 0.000000 17 O 2.618462 0.000000 18 H 3.148699 4.382527 0.000000 19 H 4.376659 3.399392 3.724871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861938 0.5632303 0.5144273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3072560753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607247467E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021210 -0.000031566 -0.000021480 2 6 -0.000008170 0.000000821 0.000033464 3 6 -0.000078858 -0.000001311 0.000110264 4 6 -0.000104448 -0.000000168 0.000062435 5 6 -0.000093556 -0.000036805 0.000025690 6 6 -0.000027449 -0.000042627 -0.000010268 7 1 -0.000023180 0.000001281 0.000019044 8 1 0.000010133 0.000000464 -0.000003306 9 1 0.000002469 0.000002785 0.000002693 10 6 -0.000169415 0.000037790 0.000190821 11 6 -0.000124899 0.000021405 0.000054273 12 1 -0.000010645 -0.000005561 0.000002998 13 1 -0.000000133 -0.000005706 -0.000002401 14 1 -0.000011417 0.000000812 0.000002634 15 16 0.000453562 0.000092447 -0.000310075 16 8 0.000401309 0.000065585 -0.000029500 17 8 -0.000210765 -0.000107473 -0.000152625 18 1 -0.000012127 0.000003780 0.000005802 19 1 -0.000013618 0.000004047 0.000019537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453562 RMS 0.000110288 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032587136 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.76999 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723621 -1.198832 -0.543749 2 6 0 -1.623215 -1.545205 0.151440 3 6 0 -0.804805 -0.551742 0.868378 4 6 0 -1.205801 0.874610 0.741521 5 6 0 -2.435741 1.162921 -0.016190 6 6 0 -3.148101 0.193910 -0.622335 7 1 0 0.875662 -0.275536 2.168570 8 1 0 -3.332095 -1.936313 -1.065197 9 1 0 -1.297741 -2.582935 0.223189 10 6 0 0.250904 -0.948125 1.599095 11 6 0 -0.491923 1.880284 1.274412 12 1 0 -2.738497 2.209307 -0.066541 13 1 0 -4.054646 0.409688 -1.184861 14 1 0 -0.768636 2.920544 1.180515 15 16 0 2.296513 -0.106734 -0.891878 16 8 0 2.023767 1.273813 -0.866788 17 8 0 3.176642 -0.993115 -0.241989 18 1 0 0.426320 1.740427 1.826875 19 1 0 0.553747 -1.980227 1.699152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.600434 3.453297 2.142606 2.773408 4.219919 8 H 1.089049 2.133880 3.470295 3.960637 3.392509 9 H 2.130040 1.089939 2.187465 3.497390 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779381 11 C 4.215108 3.778208 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.874865 4.661782 3.486475 2.137680 2.701959 15 S 5.149333 4.303717 3.593704 3.987133 4.977256 16 O 5.362464 4.720607 3.787384 3.629894 4.541258 17 O 5.911556 4.847496 4.156880 4.864308 6.016504 18 H 4.917442 4.219367 2.772801 2.142767 3.452795 19 H 4.047509 2.706256 2.139257 3.487572 4.664635 6 7 8 9 10 6 C 0.000000 7 H 4.919370 0.000000 8 H 2.183536 5.560634 0.000000 9 H 3.442327 3.719178 2.493322 0.000000 10 C 4.218084 1.080278 4.573057 2.638944 0.000000 11 C 3.673797 2.705063 5.301581 4.655614 2.942296 12 H 2.130377 4.922633 4.305326 5.012516 4.656205 13 H 1.088494 6.001914 2.457665 4.305685 5.303945 14 H 4.043100 3.727585 5.933262 5.611124 4.022595 15 S 5.459566 3.378410 5.921033 4.504844 3.331276 16 O 5.289061 3.596112 6.247362 5.205283 3.763061 17 O 6.446400 3.408844 6.628044 4.771166 3.457102 18 H 4.600742 2.093507 6.000682 4.922973 2.703881 19 H 4.880559 1.797208 4.768997 2.443304 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636951 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437491 4.764165 0.000000 15 S 4.051719 5.603263 6.378853 4.780624 0.000000 16 O 3.358756 4.918812 6.147763 3.834147 1.407455 17 O 4.900435 6.728682 7.426197 5.736328 1.408068 18 H 1.080715 3.717653 5.560619 1.799548 3.781699 19 H 4.022111 5.613265 5.938562 5.102474 3.641518 16 17 18 19 16 O 0.000000 17 O 2.618866 0.000000 18 H 3.166289 4.395079 0.000000 19 H 4.397020 3.409105 3.725026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782766 0.5606809 0.5126034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0354346088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110080998E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019932 -0.000031119 -0.000018183 2 6 -0.000008415 -0.000000419 0.000033551 3 6 -0.000073029 -0.000003425 0.000105884 4 6 -0.000096090 -0.000001539 0.000056306 5 6 -0.000086591 -0.000035813 0.000022677 6 6 -0.000025454 -0.000041408 -0.000009275 7 1 -0.000022510 0.000000881 0.000017752 8 1 0.000009589 0.000000422 -0.000002766 9 1 0.000002213 0.000002539 0.000002798 10 6 -0.000163839 0.000034808 0.000180713 11 6 -0.000112395 0.000019176 0.000043733 12 1 -0.000009824 -0.000005321 0.000002620 13 1 -0.000000090 -0.000005490 -0.000002164 14 1 -0.000010124 0.000000598 0.000001630 15 16 0.000426864 0.000092876 -0.000283117 16 8 0.000386479 0.000059374 -0.000019859 17 8 -0.000212427 -0.000093444 -0.000155722 18 1 -0.000010896 0.000003482 0.000004736 19 1 -0.000013393 0.000003822 0.000018684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426864 RMS 0.000104589 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035186297 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03924 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722616 -1.200937 -0.545065 2 6 0 -1.623865 -1.545692 0.153524 3 6 0 -0.810346 -0.551278 0.874717 4 6 0 -1.211937 0.874663 0.745113 5 6 0 -2.441156 1.160971 -0.014566 6 6 0 -3.150051 0.190949 -0.623148 7 1 0 0.862452 -0.272930 2.184157 8 1 0 -3.327577 -1.939082 -1.069615 9 1 0 -1.296231 -2.582760 0.225106 10 6 0 0.241213 -0.946466 1.611959 11 6 0 -0.499102 1.881557 1.277043 12 1 0 -2.746195 2.206702 -0.064422 13 1 0 -4.055935 0.405225 -1.187314 14 1 0 -0.776389 2.921492 1.181488 15 16 0 2.305235 -0.103238 -0.900069 16 8 0 2.042195 1.278932 -0.867751 17 8 0 3.170016 -1.002086 -0.246934 18 1 0 0.418711 1.743039 1.830540 19 1 0 0.544626 -1.978223 1.713840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832356 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 4.600279 3.453283 2.142513 2.773248 4.219512 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922222 10 C 3.674479 2.442257 1.343680 2.485875 3.779151 11 C 4.214957 3.778018 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134011 14 H 4.874752 4.661615 3.486458 2.137670 2.702116 15 S 5.158514 4.316082 3.613510 4.004174 4.991049 16 O 5.381199 4.739356 3.810886 3.654331 4.565335 17 O 5.903520 4.841195 4.159881 4.869071 6.018145 18 H 4.917157 4.219034 2.772736 2.142718 3.452834 19 H 4.047431 2.706293 2.139217 3.487535 4.664421 6 7 8 9 10 6 C 0.000000 7 H 4.918976 0.000000 8 H 2.183548 5.560525 0.000000 9 H 3.442332 3.719289 2.493389 0.000000 10 C 4.217829 1.080277 4.573006 2.639044 0.000000 11 C 3.673746 2.705273 5.301355 4.655332 2.942439 12 H 2.130383 4.922094 4.305339 5.012502 4.655891 13 H 1.088497 6.001437 2.457668 4.305689 5.303629 14 H 4.043123 3.727664 5.933060 5.610855 4.022675 15 S 5.470227 3.409234 5.926858 4.514932 3.358796 16 O 5.310645 3.621356 6.263451 5.220354 3.787465 17 O 6.442679 3.430266 6.616153 4.761167 3.469361 18 H 4.600612 2.094297 6.000299 4.922498 2.704203 19 H 4.880313 1.797285 4.768974 2.443471 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637172 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080501 2.437899 4.764268 0.000000 15 S 4.067375 5.617034 6.387921 4.793567 0.000000 16 O 3.379570 4.943154 6.168685 3.852506 1.407348 17 O 4.909209 6.732844 7.421537 5.745343 1.407963 18 H 1.080707 3.717862 5.560544 1.799524 3.797886 19 H 4.022196 5.612959 5.938239 5.102517 3.667129 16 17 18 19 16 O 0.000000 17 O 2.619244 0.000000 18 H 3.183060 4.406959 0.000000 19 H 4.417735 3.419086 3.725219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705434 0.5581975 0.5108044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7694391378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585960348E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018632 -0.000030712 -0.000014936 2 6 -0.000008366 -0.000001485 0.000033348 3 6 -0.000067163 -0.000004907 0.000100893 4 6 -0.000088192 -0.000002495 0.000050474 5 6 -0.000080173 -0.000034799 0.000019869 6 6 -0.000023765 -0.000040361 -0.000008171 7 1 -0.000021681 0.000000587 0.000016383 8 1 0.000009031 0.000000345 -0.000002238 9 1 0.000002002 0.000002327 0.000002869 10 6 -0.000156992 0.000032496 0.000169621 11 6 -0.000101217 0.000017255 0.000034263 12 1 -0.000009070 -0.000005102 0.000002267 13 1 -0.000000077 -0.000005308 -0.000001915 14 1 -0.000008993 0.000000378 0.000000770 15 16 0.000399403 0.000092846 -0.000255360 16 8 0.000372799 0.000052094 -0.000010958 17 8 -0.000213361 -0.000080066 -0.000158647 18 1 -0.000009802 0.000003229 0.000003770 19 1 -0.000013014 0.000003678 0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399403 RMS 0.000098958 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038034018 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.30849 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721645 -1.203132 -0.546231 2 6 0 -1.624532 -1.546264 0.155714 3 6 0 -0.815845 -0.550883 0.881014 4 6 0 -1.217915 0.874657 0.748497 5 6 0 -2.446468 1.158952 -0.013054 6 6 0 -3.151984 0.187901 -0.623911 7 1 0 0.849220 -0.270377 2.199673 8 1 0 -3.323144 -1.941951 -1.073770 9 1 0 -1.294771 -2.582671 0.227202 10 6 0 0.231515 -0.944863 1.624777 11 6 0 -0.505947 1.882788 1.279196 12 1 0 -2.753747 2.204031 -0.062487 13 1 0 -4.057243 0.400662 -1.189657 14 1 0 -0.783712 2.922408 1.181836 15 16 0 2.313744 -0.099586 -0.908038 16 8 0 2.060967 1.284207 -0.868308 17 8 0 3.162984 -1.011074 -0.252242 18 1 0 0.411497 1.745617 1.833625 19 1 0 0.535417 -1.976287 1.728585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438904 2.875438 2.468960 1.346788 7 H 4.600119 3.453274 2.142426 2.773096 4.219088 8 H 1.089014 2.133888 3.470273 3.960546 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442282 1.343640 2.485833 3.778904 11 C 4.214784 3.777809 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497885 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470288 2.134010 14 H 4.874616 4.661430 3.486441 2.137661 2.702276 15 S 5.167578 4.328333 3.633003 4.020681 5.004452 16 O 5.400367 4.758475 3.834544 3.678703 4.589566 17 O 5.895097 4.834580 4.162586 4.873370 6.019317 18 H 4.916850 4.218681 2.772678 2.142674 3.452877 19 H 4.047346 2.706331 2.139174 3.487496 4.664190 6 7 8 9 10 6 C 0.000000 7 H 4.918564 0.000000 8 H 2.183561 5.560414 0.000000 9 H 3.442340 3.719414 2.493460 0.000000 10 C 4.217560 1.080275 4.572957 2.639163 0.000000 11 C 3.673686 2.705527 5.301101 4.655026 2.942598 12 H 2.130391 4.921527 4.305353 5.012489 4.655553 13 H 1.088499 6.000936 2.457675 4.305695 5.303293 14 H 4.043137 3.727779 5.932828 5.610561 4.022768 15 S 5.480654 3.439749 5.932645 4.525027 3.386049 16 O 5.332586 3.646584 6.280044 5.235825 3.811970 17 O 6.438517 3.451670 6.603884 4.750933 3.481536 18 H 4.600473 2.095191 5.999886 4.921993 2.704568 19 H 4.880049 1.797365 4.768948 2.443654 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637407 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080482 2.438327 4.764366 0.000000 15 S 4.082213 5.630371 6.396799 4.805649 0.000000 16 O 3.399870 4.967584 6.190025 3.870270 1.407252 17 O 4.917397 6.736513 7.416429 5.753718 1.407866 18 H 1.080699 3.718084 5.560465 1.799497 3.813140 19 H 4.022294 5.612628 5.937891 5.102572 3.692728 16 17 18 19 16 O 0.000000 17 O 2.619598 0.000000 18 H 3.199076 4.418242 0.000000 19 H 4.438691 3.429201 3.725447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630214 0.5557836 0.5090294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5095555926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035271978E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017307 -0.000030324 -0.000011765 2 6 -0.000008040 -0.000002385 0.000032869 3 6 -0.000061307 -0.000005795 0.000095338 4 6 -0.000080736 -0.000003069 0.000044894 5 6 -0.000074252 -0.000033759 0.000017250 6 6 -0.000022353 -0.000039459 -0.000006966 7 1 -0.000020699 0.000000391 0.000014960 8 1 0.000008456 0.000000237 -0.000001726 9 1 0.000001831 0.000002149 0.000002903 10 6 -0.000148946 0.000030765 0.000157741 11 6 -0.000091255 0.000015637 0.000025776 12 1 -0.000008374 -0.000004904 0.000001935 13 1 -0.000000093 -0.000005157 -0.000001656 14 1 -0.000008012 0.000000163 0.000000038 15 16 0.000371414 0.000092531 -0.000227122 16 8 0.000360017 0.000043563 -0.000002601 17 8 -0.000213634 -0.000067203 -0.000161375 18 1 -0.000008832 0.000003016 0.000002895 19 1 -0.000012493 0.000003603 0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371414 RMS 0.000093426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041201937 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.57774 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720710 -1.205431 -0.547230 2 6 0 -1.625199 -1.546915 0.158001 3 6 0 -0.821276 -0.550535 0.887230 4 6 0 -1.223742 0.874607 0.751663 5 6 0 -2.451694 1.156860 -0.011654 6 6 0 -3.153918 0.184749 -0.624611 7 1 0 0.836050 -0.267822 2.215004 8 1 0 -3.318804 -1.944943 -1.077625 9 1 0 -1.293332 -2.582658 0.229470 10 6 0 0.221881 -0.943273 1.637463 11 6 0 -0.512494 1.883997 1.280883 12 1 0 -2.761182 2.201286 -0.060739 13 1 0 -4.058597 0.395967 -1.191866 14 1 0 -0.790668 2.923305 1.181594 15 16 0 2.321999 -0.095790 -0.915740 16 8 0 2.080143 1.289630 -0.868430 17 8 0 3.155533 -1.020105 -0.257944 18 1 0 0.404643 1.748194 1.836140 19 1 0 0.526215 -1.974370 1.743288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 4.599955 3.453271 2.142344 2.772951 4.218647 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089958 2.187467 3.497172 3.922236 10 C 3.674296 2.442313 1.343603 2.485791 3.778644 11 C 4.214591 3.777582 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497771 2.187189 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874460 4.661228 3.486424 2.137652 2.702439 15 S 5.176487 4.340398 3.652078 4.036606 5.017434 16 O 5.420026 4.777981 3.858338 3.703053 4.614026 17 O 5.886277 4.827622 4.164964 4.877222 6.020035 18 H 4.916522 4.218311 2.772627 2.142635 3.452923 19 H 4.047254 2.706369 2.139129 3.487455 4.663943 6 7 8 9 10 6 C 0.000000 7 H 4.918137 0.000000 8 H 2.183574 5.560302 0.000000 9 H 3.442350 3.719554 2.493534 0.000000 10 C 4.217278 1.080273 4.572909 2.639299 0.000000 11 C 3.673619 2.705822 5.300822 4.654695 2.942772 12 H 2.130402 4.920932 4.305370 5.012477 4.655191 13 H 1.088501 6.000412 2.457683 4.305705 5.302939 14 H 4.043144 3.727927 5.932570 5.610245 4.022872 15 S 5.490822 3.469755 5.938370 4.535046 3.412854 16 O 5.354961 3.671646 6.297210 5.251698 3.836469 17 O 6.433917 3.472952 6.591225 4.740416 3.493534 18 H 4.600327 2.096180 5.999446 4.921462 2.704971 19 H 4.879766 1.797448 4.768919 2.443852 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637655 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080464 2.438776 4.764463 0.000000 15 S 4.096225 5.643254 6.405472 4.816891 0.000000 16 O 3.419734 4.992185 6.211873 3.887551 1.407167 17 O 4.925059 6.739715 7.410880 5.761532 1.407776 18 H 1.080691 3.718318 5.560382 1.799468 3.827451 19 H 4.022403 5.612272 5.937519 5.102637 3.718109 16 17 18 19 16 O 0.000000 17 O 2.619929 0.000000 18 H 3.214387 4.429002 0.000000 19 H 4.459759 3.439311 3.725706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557393 0.5534433 0.5072780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2561541180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458462530E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015972 -0.000029935 -0.000008693 2 6 -0.000007459 -0.000003125 0.000032133 3 6 -0.000055529 -0.000006140 0.000089278 4 6 -0.000073714 -0.000003297 0.000039565 5 6 -0.000068789 -0.000032689 0.000014815 6 6 -0.000021192 -0.000038676 -0.000005679 7 1 -0.000019584 0.000000282 0.000013520 8 1 0.000007867 0.000000100 -0.000001240 9 1 0.000001697 0.000002002 0.000002907 10 6 -0.000139848 0.000029530 0.000145329 11 6 -0.000082394 0.000014309 0.000018178 12 1 -0.000007734 -0.000004726 0.000001625 13 1 -0.000000130 -0.000005035 -0.000001389 14 1 -0.000007164 -0.000000038 -0.000000581 15 16 0.000343205 0.000092193 -0.000198846 16 8 0.000347900 0.000033600 0.000005378 17 8 -0.000213281 -0.000054780 -0.000163845 18 1 -0.000007978 0.000002843 0.000002104 19 1 -0.000011845 0.000003580 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347900 RMS 0.000088052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044760260 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.84699 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719813 -1.207845 -0.548047 2 6 0 -1.625843 -1.547638 0.160377 3 6 0 -0.826604 -0.550211 0.893328 4 6 0 -1.229426 0.874527 0.754596 5 6 0 -2.456851 1.154690 -0.010370 6 6 0 -3.155870 0.181476 -0.625234 7 1 0 0.823030 -0.265206 2.230036 8 1 0 -3.314569 -1.948084 -1.081142 9 1 0 -1.291879 -2.582711 0.231899 10 6 0 0.212386 -0.941652 1.649932 11 6 0 -0.518775 1.885205 1.282109 12 1 0 -2.768530 2.198460 -0.059185 13 1 0 -4.060025 0.391112 -1.193916 14 1 0 -0.797318 2.924201 1.180789 15 16 0 2.329959 -0.091860 -0.923134 16 8 0 2.099773 1.295184 -0.868077 17 8 0 3.147651 -1.029203 -0.264070 18 1 0 0.398120 1.750806 1.838092 19 1 0 0.517120 -1.972421 1.757848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599788 3.453273 2.142267 2.772812 4.218192 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130157 1.089965 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343568 2.485750 3.778369 11 C 4.214380 3.777340 2.485390 1.343415 2.441371 12 H 3.441551 3.922651 3.497649 2.187208 1.090405 13 H 2.184028 3.393833 3.962030 3.470256 2.134009 14 H 4.874286 4.661012 3.486407 2.137644 2.702606 15 S 5.185201 4.352201 3.670628 4.051901 5.029968 16 O 5.440219 4.797871 3.882230 3.727410 4.638774 17 O 5.877048 4.820288 4.166978 4.880642 6.020315 18 H 4.916175 4.217925 2.772582 2.142600 3.452973 19 H 4.047155 2.706408 2.139082 3.487413 4.663681 6 7 8 9 10 6 C 0.000000 7 H 4.917696 0.000000 8 H 2.183589 5.560188 0.000000 9 H 3.442364 3.719707 2.493612 0.000000 10 C 4.216983 1.080271 4.572863 2.639451 0.000000 11 C 3.673544 2.706155 5.300521 4.654342 2.942960 12 H 2.130415 4.920313 4.305389 5.012467 4.654809 13 H 1.088504 5.999868 2.457694 4.305717 5.302567 14 H 4.043146 3.728105 5.932288 5.609907 4.022986 15 S 5.500708 3.499052 5.944008 4.544904 3.439031 16 O 5.377834 3.696376 6.315004 5.267952 3.860834 17 O 6.428885 3.494011 6.578163 4.729566 3.505260 18 H 4.600176 2.097254 5.998981 4.920907 2.705408 19 H 4.879468 1.797533 4.768888 2.444064 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637915 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080446 2.439244 4.764558 0.000000 15 S 4.109401 5.655667 6.413929 4.827316 0.000000 16 O 3.439218 5.017029 6.234310 3.904444 1.407093 17 O 4.932253 6.742476 7.404897 5.768865 1.407692 18 H 1.080683 3.718565 5.560296 1.799437 3.840807 19 H 4.022522 5.611894 5.937125 5.102710 3.743068 16 17 18 19 16 O 0.000000 17 O 2.620239 0.000000 18 H 3.229020 4.439309 0.000000 19 H 4.480794 3.449276 3.725993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487276 0.5511815 0.5055508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0097166787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132856144814E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014644 -0.000029524 -0.000005770 2 6 -0.000006644 -0.000003710 0.000031172 3 6 -0.000049894 -0.000006015 0.000082848 4 6 -0.000067121 -0.000003226 0.000034482 5 6 -0.000063766 -0.000031598 0.000012572 6 6 -0.000020242 -0.000037995 -0.000004344 7 1 -0.000018356 0.000000247 0.000012084 8 1 0.000007268 -0.000000060 -0.000000785 9 1 0.000001595 0.000001891 0.000002879 10 6 -0.000129926 0.000028715 0.000132673 11 6 -0.000074528 0.000013262 0.000011373 12 1 -0.000007149 -0.000004565 0.000001341 13 1 -0.000000187 -0.000004936 -0.000001115 14 1 -0.000006439 -0.000000216 -0.000001103 15 16 0.000315249 0.000092014 -0.000170936 16 8 0.000336229 0.000022065 0.000013099 17 8 -0.000212423 -0.000042657 -0.000166078 18 1 -0.000007225 0.000002705 0.000001386 19 1 -0.000011085 0.000003602 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336229 RMS 0.000082918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048829720 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11623 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766639 -1.137243 -0.432205 2 6 0 -1.612251 -1.553242 0.144141 3 6 0 -0.632391 -0.604017 0.661518 4 6 0 -0.931691 0.813414 0.528686 5 6 0 -2.175177 1.198070 -0.124565 6 6 0 -3.057757 0.272182 -0.573747 7 1 0 1.197542 -0.470666 1.810955 8 1 0 -3.505195 -1.847588 -0.804382 9 1 0 -1.384348 -2.612416 0.255908 10 6 0 0.594553 -1.039218 1.109747 11 6 0 0.011647 1.761317 0.853741 12 1 0 -2.372703 2.265526 -0.228866 13 1 0 -3.994834 0.555397 -1.047610 14 1 0 -0.093607 2.799045 0.557745 15 16 0 1.930322 -0.169357 -0.579398 16 8 0 1.399430 1.190550 -0.523122 17 8 0 3.206512 -0.647357 -0.148419 18 1 0 0.818401 1.591762 1.558812 19 1 0 0.849573 -2.091346 1.130171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355670 0.000000 3 C 2.456740 1.459052 0.000000 4 C 2.845243 2.492408 1.454763 0.000000 5 C 2.428612 2.821136 2.499126 1.456349 0.000000 6 C 1.446120 2.436601 2.859371 2.455290 1.355722 7 H 4.603349 3.441682 2.165097 2.797625 4.231566 8 H 1.090216 2.137656 3.456636 3.934581 3.392217 9 H 2.135501 1.089165 2.182572 3.466355 3.910239 10 C 3.699302 2.463047 1.376844 2.469676 3.768340 11 C 4.215943 3.758574 2.458972 1.376251 2.461001 12 H 3.431525 3.911574 3.472139 2.181520 1.090576 13 H 2.179958 3.397548 3.946059 3.454580 2.139204 14 H 4.859985 4.628147 3.447011 2.155448 2.713226 15 S 4.797906 3.871494 2.880329 3.222546 4.351074 16 O 4.773155 4.128420 2.958402 2.585083 3.596764 17 O 5.999921 4.911893 3.923653 4.440388 5.689353 18 H 4.925863 4.219054 2.780536 2.174812 3.456915 19 H 4.053186 2.705991 2.151279 3.460104 4.641522 6 7 8 9 10 6 C 0.000000 7 H 4.934186 0.000000 8 H 2.178720 5.554425 0.000000 9 H 3.436500 3.697488 2.491419 0.000000 10 C 4.230046 1.085606 4.596225 2.668340 0.000000 11 C 3.698173 2.702657 5.304879 4.629875 2.871988 12 H 2.135804 4.939055 4.304818 5.000616 4.638731 13 H 1.087598 6.015394 2.464396 4.306836 5.315962 14 H 4.056044 3.732105 5.923303 5.571447 3.938341 15 S 5.007586 2.518242 5.693146 4.201583 2.322530 16 O 4.551096 2.871988 5.776221 4.776908 2.878534 17 O 6.345669 2.811819 6.849661 5.010083 2.925554 18 H 4.616677 2.112092 6.008935 4.921867 2.678400 19 H 4.874097 1.791970 4.771364 2.454842 1.082786 11 12 13 14 15 11 C 0.000000 12 H 2.666719 0.000000 13 H 4.595788 2.495233 0.000000 14 H 1.084237 2.469348 4.778147 0.000000 15 S 3.076151 4.956567 5.987650 3.768394 0.000000 16 O 2.036533 3.933338 5.456793 2.446362 1.460946 17 O 4.124706 6.294363 7.356259 4.823602 1.429297 18 H 1.084771 3.719261 5.570882 1.814229 2.984938 19 H 3.952411 5.586804 5.934328 5.013300 2.790105 16 17 18 19 16 O 0.000000 17 O 2.604583 0.000000 18 H 2.198412 3.692068 0.000000 19 H 3.715719 3.045498 3.708098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253183 0.6934697 0.5933307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6668175210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.021075 -0.003764 -0.017991 Rot= 0.999996 -0.000246 -0.001392 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392380055848E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160506 0.000281494 0.000022286 2 6 0.000267518 0.000149846 0.000259844 3 6 -0.000448853 0.000341490 -0.000529251 4 6 -0.000236633 -0.000750031 -0.000499633 5 6 0.000482147 -0.000000540 0.000211920 6 6 -0.000015547 -0.000254026 0.000087509 7 1 -0.000117524 -0.000116021 0.000044969 8 1 0.000005160 0.000003345 0.000008811 9 1 0.000003793 0.000009122 0.000010026 10 6 0.001707169 0.000531335 -0.001632845 11 6 0.002604643 -0.000548075 -0.001912600 12 1 0.000025691 -0.000005932 0.000006087 13 1 0.000005721 0.000011887 0.000018230 14 1 0.000154404 -0.000075211 -0.000174305 15 16 -0.001712625 -0.001072128 0.001845663 16 8 -0.002290023 0.001038874 0.002078838 17 8 -0.000134161 0.000376623 0.000188761 18 1 -0.000187206 0.000058091 0.000052571 19 1 0.000046833 0.000019857 -0.000086881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604643 RMS 0.000807425 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 = 0.000003693 at pt 43 Maximum DWI gradient std dev = 0.071713934 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767220 -1.135818 -0.431803 2 6 0 -1.611187 -1.552115 0.145589 3 6 0 -0.633512 -0.602313 0.658354 4 6 0 -0.931365 0.809646 0.525484 5 6 0 -2.172507 1.197588 -0.123397 6 6 0 -3.057617 0.271194 -0.572945 7 1 0 1.193158 -0.474632 1.817462 8 1 0 -3.504705 -1.847545 -0.803632 9 1 0 -1.383890 -2.611333 0.257078 10 6 0 0.605470 -1.034675 1.096230 11 6 0 0.029070 1.755664 0.838080 12 1 0 -2.370375 2.264888 -0.227770 13 1 0 -3.994411 0.556623 -1.045877 14 1 0 -0.075632 2.792206 0.535945 15 16 0 1.924893 -0.171649 -0.573907 16 8 0 1.386530 1.195061 -0.510685 17 8 0 3.205898 -0.645301 -0.147310 18 1 0 0.814792 1.591120 1.568628 19 1 0 0.855422 -2.088192 1.119408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357607 0.000000 3 C 2.454747 1.456330 0.000000 4 C 2.841055 2.486843 1.449137 0.000000 5 C 2.427670 2.819272 2.493849 1.453265 0.000000 6 C 1.443584 2.435756 2.855766 2.453044 1.357836 7 H 4.602277 3.438092 2.167154 2.798602 4.229770 8 H 1.090273 2.138624 3.454237 3.930559 3.392684 9 H 2.136657 1.089053 2.181800 3.461201 3.908267 10 C 3.704073 2.466785 1.383383 2.467617 3.766649 11 C 4.218118 3.756513 2.455886 1.383873 2.466340 12 H 3.429857 3.909638 3.467384 2.180796 1.090493 13 H 2.178863 3.397959 3.942484 3.451876 2.140359 14 H 4.859069 4.624221 3.442234 2.159382 2.715589 15 S 4.792258 3.863576 2.872172 3.214002 4.343553 16 O 4.763702 4.118734 2.945806 2.568040 3.580048 17 O 5.999974 4.910438 3.923265 4.436944 5.685424 18 H 4.926330 4.217859 2.781606 2.178971 3.455687 19 H 4.054233 2.705524 2.153446 3.455838 4.637808 6 7 8 9 10 6 C 0.000000 7 H 4.933497 0.000000 8 H 2.177650 5.552022 0.000000 9 H 3.435005 3.693435 2.491252 0.000000 10 C 4.231979 1.085910 4.600410 2.673496 0.000000 11 C 3.704360 2.699724 5.307156 4.626520 2.860921 12 H 2.136882 4.938290 4.304698 4.998576 4.636350 13 H 1.087528 6.014405 2.465465 4.306792 5.317871 14 H 4.059233 3.731534 5.922862 5.566645 3.927192 15 S 5.002151 2.519103 5.686997 4.194120 2.296747 16 O 4.539587 2.871505 5.767794 4.770044 2.857263 17 O 6.344506 2.817904 6.848967 5.009488 2.908647 18 H 4.617802 2.114808 6.009167 4.920871 2.676149 19 H 4.872642 1.790229 4.771447 2.455974 1.083010 11 12 13 14 15 11 C 0.000000 12 H 2.674450 0.000000 13 H 4.601673 2.494987 0.000000 14 H 1.084743 2.475312 4.780880 0.000000 15 S 3.049981 4.950338 5.982582 3.744103 0.000000 16 O 1.994026 3.916492 5.445048 2.405042 1.470281 17 O 4.102177 6.290508 7.355032 4.801221 1.430841 18 H 1.085418 3.718373 5.570839 1.817112 2.988333 19 H 3.941729 5.583006 5.933328 5.002556 2.772042 16 17 18 19 16 O 0.000000 17 O 2.613249 0.000000 18 H 2.192553 3.696405 0.000000 19 H 3.703920 3.035003 3.706856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384742 0.6958617 0.5945876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9839349912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464371991859E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317624 0.000586159 0.000061468 2 6 0.000514503 0.000378000 0.000574331 3 6 -0.000802089 0.000662242 -0.001172118 4 6 -0.000318756 -0.001528415 -0.001144018 5 6 0.001004894 -0.000076924 0.000499421 6 6 -0.000018968 -0.000514043 0.000222796 7 1 -0.000219052 -0.000199610 0.000137730 8 1 0.000016148 0.000003571 0.000016034 9 1 0.000011939 0.000025524 0.000026035 10 6 0.003890503 0.001431333 -0.004113065 11 6 0.006154789 -0.001624031 -0.004910255 12 1 0.000060120 -0.000016160 0.000024304 13 1 0.000012216 0.000030935 0.000040129 14 1 0.000425651 -0.000160556 -0.000502570 15 16 -0.004316155 -0.002401301 0.004552994 16 8 -0.005690112 0.002445904 0.005284320 17 8 -0.000245502 0.000820342 0.000463988 18 1 -0.000297125 0.000064493 0.000184227 19 1 0.000134620 0.000072537 -0.000245751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154789 RMS 0.001968355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005266 at pt 68 Maximum DWI gradient std dev = 0.038586939 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767992 -1.134238 -0.431558 2 6 0 -1.609998 -1.550942 0.147173 3 6 0 -0.635290 -0.600489 0.655064 4 6 0 -0.931694 0.805537 0.522241 5 6 0 -2.169852 1.197151 -0.121961 6 6 0 -3.057608 0.269880 -0.572240 7 1 0 1.187395 -0.479417 1.825416 8 1 0 -3.504080 -1.847590 -0.803194 9 1 0 -1.383380 -2.610253 0.258002 10 6 0 0.616601 -1.030085 1.083318 11 6 0 0.047084 1.750176 0.822504 12 1 0 -2.368235 2.264214 -0.226782 13 1 0 -3.993900 0.557789 -1.044537 14 1 0 -0.059668 2.786064 0.516626 15 16 0 1.919892 -0.174288 -0.568748 16 8 0 1.373415 1.200657 -0.498434 17 8 0 3.205556 -0.643610 -0.146207 18 1 0 0.809557 1.591625 1.579524 19 1 0 0.860269 -2.085247 1.110314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359972 0.000000 3 C 2.452357 1.453055 0.000000 4 C 2.836275 2.480679 1.443054 0.000000 5 C 2.426726 2.817426 2.488003 1.449619 0.000000 6 C 1.440561 2.434857 2.851569 2.450374 1.360402 7 H 4.600849 3.433667 2.169461 2.799983 4.227797 8 H 1.090325 2.139801 3.451338 3.925944 3.393330 9 H 2.138052 1.088935 2.180928 3.455642 3.906308 10 C 3.709605 2.470911 1.391109 2.466076 3.765315 11 C 4.221039 3.754913 2.453425 1.393020 2.472378 12 H 3.428005 3.907708 3.462264 2.180006 1.090397 13 H 2.177510 3.398517 3.938339 3.448664 2.141747 14 H 4.858276 4.620567 3.437913 2.164012 2.717594 15 S 4.787127 3.855884 2.865016 3.206533 4.336643 16 O 4.754731 4.109605 2.934208 2.551749 3.563213 17 O 6.000452 4.909061 3.923773 4.434375 5.681901 18 H 4.926829 4.216824 2.783446 2.183514 3.453627 19 H 4.055375 2.704688 2.156028 3.451607 4.634034 6 7 8 9 10 6 C 0.000000 7 H 4.932571 0.000000 8 H 2.176317 5.549002 0.000000 9 H 3.433295 3.688648 2.491017 0.000000 10 C 4.234453 1.086163 4.605134 2.679179 0.000000 11 C 3.711563 2.697633 5.310139 4.623660 2.849951 12 H 2.138210 4.937766 4.304570 4.996537 4.634438 13 H 1.087474 6.013173 2.466581 4.306730 5.320323 14 H 4.062568 3.732488 5.922554 5.562314 3.916819 15 S 4.997280 2.522236 5.681055 4.186770 2.271624 16 O 4.528328 2.873592 5.759744 4.763942 2.837413 17 O 6.343752 2.826169 6.848388 5.008932 2.892020 18 H 4.618665 2.119538 6.009410 4.920485 2.675223 19 H 4.871075 1.788036 4.771324 2.456832 1.083268 11 12 13 14 15 11 C 0.000000 12 H 2.683096 0.000000 13 H 4.608381 2.494673 0.000000 14 H 1.085367 2.480820 4.783369 0.000000 15 S 3.024327 4.944823 5.977897 3.722953 0.000000 16 O 1.950898 3.899345 5.433192 2.365922 1.481235 17 O 4.079774 6.287215 7.354082 4.781600 1.432387 18 H 1.086086 3.716649 5.570253 1.819887 2.994389 19 H 3.931230 5.579326 5.932283 4.992837 2.755688 16 17 18 19 16 O 0.000000 17 O 2.623380 0.000000 18 H 2.188310 3.703408 0.000000 19 H 3.694395 3.026142 3.707037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508074 0.6980811 0.5957173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2723040183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610488435296E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590647 0.001038348 0.000069594 2 6 0.000864587 0.000708959 0.001040156 3 6 -0.001423761 0.001083475 -0.002070184 4 6 -0.000579234 -0.002604926 -0.002014276 5 6 0.001679971 -0.000181849 0.000981560 6 6 -0.000062339 -0.000962911 0.000376891 7 1 -0.000384965 -0.000323589 0.000333107 8 1 0.000035739 0.000000426 0.000016162 9 1 0.000025218 0.000049248 0.000039346 10 6 0.006857081 0.002702335 -0.007310690 11 6 0.011134660 -0.003101519 -0.009036605 12 1 0.000103013 -0.000032935 0.000044977 13 1 0.000024873 0.000056020 0.000055721 14 1 0.000732734 -0.000277669 -0.000868406 15 16 -0.007485226 -0.004551019 0.007880516 16 8 -0.010449179 0.004919606 0.009596378 17 8 -0.000238486 0.001236971 0.000865517 18 1 -0.000465826 0.000104619 0.000414010 19 1 0.000221786 0.000136411 -0.000413773 ------------------------------------------------------------------- Cartesian Forces: Max 0.011134660 RMS 0.003552622 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016227932 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768941 -1.132534 -0.431440 2 6 0 -1.608688 -1.549751 0.148875 3 6 0 -0.637572 -0.598703 0.651659 4 6 0 -0.932555 0.801273 0.518932 5 6 0 -2.167209 1.196783 -0.120295 6 6 0 -3.057709 0.268289 -0.571612 7 1 0 1.180595 -0.484808 1.834223 8 1 0 -3.503348 -1.847708 -0.803002 9 1 0 -1.382856 -2.609216 0.258706 10 6 0 0.627846 -1.025507 1.071014 11 6 0 0.065552 1.744838 0.807029 12 1 0 -2.366261 2.263533 -0.225902 13 1 0 -3.993314 0.558914 -1.043545 14 1 0 -0.045403 2.780561 0.499500 15 16 0 1.915252 -0.177220 -0.563893 16 8 0 1.360158 1.207169 -0.486328 17 8 0 3.205413 -0.642203 -0.145091 18 1 0 0.803006 1.593133 1.590818 19 1 0 0.864433 -2.082492 1.102413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362727 0.000000 3 C 2.449656 1.449258 0.000000 4 C 2.831101 2.474149 1.436860 0.000000 5 C 2.425821 2.815643 2.481829 1.445479 0.000000 6 C 1.437129 2.433933 2.846951 2.447374 1.363370 7 H 4.599088 3.428498 2.171902 2.801677 4.225597 8 H 1.090360 2.141164 3.448003 3.920917 3.394154 9 H 2.139655 1.088820 2.179913 3.449917 3.904417 10 C 3.715776 2.475329 1.399751 2.465111 3.764322 11 C 4.224621 3.753739 2.451675 1.403400 2.479015 12 H 3.426028 3.905830 3.457004 2.179104 1.090290 13 H 2.175949 3.399232 3.933802 3.445043 2.143345 14 H 4.857636 4.617185 3.434130 2.169101 2.719294 15 S 4.782451 3.848381 2.858693 3.199994 4.330260 16 O 4.746229 4.100992 2.923545 2.536106 3.546323 17 O 6.001278 4.907711 3.924950 4.432531 5.678693 18 H 4.927230 4.215825 2.785934 2.188184 3.450677 19 H 4.056665 2.703585 2.158894 3.447566 4.630281 6 7 8 9 10 6 C 0.000000 7 H 4.931370 0.000000 8 H 2.174760 5.545428 0.000000 9 H 3.431412 3.683292 2.490703 0.000000 10 C 4.237386 1.086451 4.610283 2.685312 0.000000 11 C 3.719624 2.696251 5.313721 4.621291 2.839133 12 H 2.139770 4.937375 4.304453 4.994558 4.632975 13 H 1.087447 6.011674 2.467744 4.306668 5.323238 14 H 4.066052 3.734594 5.922396 5.558458 3.907179 15 S 4.992883 2.526913 5.675291 4.179568 2.247204 16 O 4.517335 2.877496 5.752065 4.758571 2.818942 17 O 6.343312 2.835903 6.847888 5.008434 2.875706 18 H 4.619137 2.125948 6.009529 4.920594 2.675473 19 H 4.869468 1.785525 4.771083 2.457557 1.083594 11 12 13 14 15 11 C 0.000000 12 H 2.692527 0.000000 13 H 4.615780 2.494307 0.000000 14 H 1.086097 2.485942 4.785677 0.000000 15 S 2.999188 4.939926 5.973534 3.704516 0.000000 16 O 1.907320 3.882000 5.421290 2.328739 1.493545 17 O 4.057490 6.284376 7.353337 4.764307 1.433917 18 H 1.086820 3.714049 5.569035 1.822295 3.002336 19 H 3.920959 5.575817 5.931261 4.984033 2.740594 16 17 18 19 16 O 0.000000 17 O 2.634688 0.000000 18 H 2.184931 3.712367 0.000000 19 H 3.686693 3.018424 3.708440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623540 0.7001518 0.5967314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5367950541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852045723639E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995222 0.001632718 0.000043298 2 6 0.001324543 0.001102324 0.001652672 3 6 -0.002306737 0.001480745 -0.003214793 4 6 -0.001052840 -0.003863563 -0.003119883 5 6 0.002479690 -0.000269783 0.001656031 6 6 -0.000151165 -0.001613555 0.000547158 7 1 -0.000615120 -0.000493383 0.000601502 8 1 0.000063372 -0.000006451 0.000008816 9 1 0.000040414 0.000075472 0.000046722 10 6 0.010460209 0.004221685 -0.010956751 11 6 0.017356339 -0.004865792 -0.014067819 12 1 0.000150406 -0.000053015 0.000063869 13 1 0.000044302 0.000086240 0.000062532 14 1 0.001037808 -0.000401108 -0.001223554 15 16 -0.010984928 -0.007588054 0.011609561 16 8 -0.016340004 0.008541179 0.014790309 17 8 -0.000109776 0.001616016 0.001375786 18 1 -0.000708401 0.000194585 0.000707415 19 1 0.000307110 0.000203741 -0.000582871 ------------------------------------------------------------------- Cartesian Forces: Max 0.017356339 RMS 0.005487649 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 = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008378813 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07673 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770036 -1.130752 -0.431406 2 6 0 -1.607290 -1.548569 0.150670 3 6 0 -0.640122 -0.597126 0.648157 4 6 0 -0.933746 0.797090 0.515537 5 6 0 -2.164593 1.196492 -0.118449 6 6 0 -3.057889 0.266496 -0.571026 7 1 0 1.173112 -0.490621 1.843312 8 1 0 -3.502531 -1.847885 -0.802988 9 1 0 -1.382358 -2.608252 0.259225 10 6 0 0.639080 -1.020974 1.059231 11 6 0 0.084326 1.739571 0.791606 12 1 0 -2.364414 2.262872 -0.225128 13 1 0 -3.992662 0.560022 -1.042834 14 1 0 -0.032528 2.775577 0.484237 15 16 0 1.910870 -0.180403 -0.559266 16 8 0 1.346808 1.214449 -0.474307 17 8 0 3.205422 -0.640985 -0.143954 18 1 0 0.795417 1.595500 1.601912 19 1 0 0.868209 -2.079899 1.095207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365782 0.000000 3 C 2.446782 1.445043 0.000000 4 C 2.825816 2.467571 1.430959 0.000000 5 C 2.424988 2.813960 2.475633 1.440987 0.000000 6 C 1.433407 2.433011 2.842155 2.444203 1.366637 7 H 4.597012 3.422707 2.174295 2.803576 4.223166 8 H 1.090368 2.142660 3.444358 3.915745 3.395129 9 H 2.141407 1.088718 2.178717 3.444314 3.902640 10 C 3.722381 2.479923 1.408896 2.464700 3.763598 11 C 4.228699 3.752896 2.450624 1.414551 2.486116 12 H 3.423998 3.904042 3.451868 2.178052 1.090172 13 H 2.174253 3.400089 3.929117 3.441175 2.145092 14 H 4.857134 4.614041 3.430913 2.174301 2.720743 15 S 4.778116 3.841007 2.852909 3.194141 4.324299 16 O 4.738165 4.092866 2.913695 2.520894 3.529432 17 O 6.002382 4.906394 3.926522 4.431219 5.675740 18 H 4.927401 4.214768 2.788912 2.192641 3.446811 19 H 4.058110 2.702324 2.161836 3.443854 4.626617 6 7 8 9 10 6 C 0.000000 7 H 4.929870 0.000000 8 H 2.173044 5.541363 0.000000 9 H 3.429416 3.677516 2.490298 0.000000 10 C 4.240624 1.086852 4.615689 2.691779 0.000000 11 C 3.728301 2.695421 5.317717 4.619324 2.828424 12 H 2.141511 4.937029 4.304365 4.992682 4.631868 13 H 1.087457 6.009901 2.468962 4.306623 5.326468 14 H 4.069628 3.737472 5.922353 5.555023 3.898138 15 S 4.988830 2.532371 5.669639 4.172497 2.223408 16 O 4.506586 2.882497 5.744737 4.753888 2.801738 17 O 6.343104 2.846422 6.847449 5.008035 2.859748 18 H 4.619077 2.133736 6.009392 4.921081 2.676730 19 H 4.867869 1.782816 4.770780 2.458267 1.084028 11 12 13 14 15 11 C 0.000000 12 H 2.702577 0.000000 13 H 4.623672 2.493899 0.000000 14 H 1.086940 2.490735 4.787827 0.000000 15 S 2.974461 4.935514 5.969402 3.688294 0.000000 16 O 1.863370 3.864512 5.409384 2.293141 1.506982 17 O 4.035288 6.281882 7.352742 4.748877 1.435438 18 H 1.087659 3.710524 5.567099 1.824081 3.011438 19 H 3.910882 5.572504 5.930301 4.975968 2.726263 16 17 18 19 16 O 0.000000 17 O 2.646925 0.000000 18 H 2.181724 3.722638 0.000000 19 H 3.680375 3.011404 3.710877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732131 0.7021102 0.5976480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7839162765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120229010739E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482314 0.002270952 0.000005867 2 6 0.001830130 0.001482278 0.002334884 3 6 -0.003210234 0.001655357 -0.004485654 4 6 -0.001579785 -0.004978142 -0.004377239 5 6 0.003293383 -0.000306072 0.002437419 6 6 -0.000268708 -0.002359861 0.000735385 7 1 -0.000867433 -0.000682402 0.000868194 8 1 0.000094878 -0.000016742 -0.000003397 9 1 0.000051921 0.000097596 0.000047879 10 6 0.014194977 0.005781452 -0.014611509 11 6 0.024045867 -0.006766803 -0.019453535 12 1 0.000196147 -0.000071561 0.000079110 13 1 0.000068895 0.000119250 0.000061270 14 1 0.001309173 -0.000512976 -0.001525293 15 16 -0.014531369 -0.011169927 0.015405820 16 8 -0.022636547 0.012881202 0.020321087 17 8 0.000083659 0.001982417 0.001938654 18 1 -0.000991393 0.000325164 0.000980470 19 1 0.000398754 0.000268818 -0.000759412 ------------------------------------------------------------------- Cartesian Forces: Max 0.024045867 RMS 0.007554887 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 = 0.000001687 at pt 25 Maximum DWI gradient std dev = 0.005517062 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34596 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771231 -1.128951 -0.431407 2 6 0 -1.605853 -1.547427 0.152523 3 6 0 -0.642678 -0.595895 0.644578 4 6 0 -0.935029 0.793210 0.512037 5 6 0 -2.162033 1.196278 -0.116478 6 6 0 -3.058117 0.264594 -0.570444 7 1 0 1.165315 -0.496661 1.852142 8 1 0 -3.501653 -1.848111 -0.803086 9 1 0 -1.381922 -2.607383 0.259609 10 6 0 0.650184 -1.016488 1.047830 11 6 0 0.103264 1.734255 0.776150 12 1 0 -2.362662 2.262248 -0.224431 13 1 0 -3.991954 0.561138 -1.042327 14 1 0 -0.020703 2.770958 0.470457 15 16 0 1.906626 -0.183793 -0.554770 16 8 0 1.333402 1.222337 -0.462292 17 8 0 3.205524 -0.639856 -0.142794 18 1 0 0.787112 1.598552 1.612258 19 1 0 0.871899 -2.077414 1.088210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369015 0.000000 3 C 2.443896 1.440568 0.000000 4 C 2.820714 2.461267 1.425710 0.000000 5 C 2.424251 2.812403 2.469723 1.436326 0.000000 6 C 1.429547 2.432112 2.837440 2.441045 1.370068 7 H 4.594647 3.416458 2.176442 2.805548 4.220516 8 H 1.090345 2.144215 3.440568 3.910714 3.396221 9 H 2.143232 1.088632 2.177330 3.439108 3.901007 10 C 3.729191 2.484587 1.418098 2.464748 3.763045 11 C 4.233069 3.752257 2.450172 1.425965 2.493547 12 H 3.421987 3.902368 3.447101 2.176831 1.090045 13 H 2.172507 3.401057 3.924541 3.437251 2.146907 14 H 4.856753 4.611098 3.428246 2.179268 2.722022 15 S 4.773980 3.833701 2.847317 3.188670 4.318644 16 O 4.730488 4.085194 2.904483 2.505842 3.512596 17 O 6.003675 4.905124 3.928173 4.430199 5.672984 18 H 4.927235 4.213584 2.792187 2.196551 3.442065 19 H 4.059706 2.701047 2.164637 3.440560 4.623103 6 7 8 9 10 6 C 0.000000 7 H 4.928064 0.000000 8 H 2.171260 5.536898 0.000000 9 H 3.427371 3.671475 2.489794 0.000000 10 C 4.243993 1.087427 4.621172 2.698461 0.000000 11 C 3.737318 2.694940 5.321914 4.617620 2.817715 12 H 2.143362 4.936635 4.304322 4.990937 4.630982 13 H 1.087503 6.007854 2.470245 4.306603 5.329831 14 H 4.073232 3.740726 5.922392 5.551930 3.889498 15 S 4.984974 2.537845 5.664017 4.165519 2.200081 16 O 4.496043 2.887874 5.737730 4.749829 2.785605 17 O 6.343036 2.857048 6.847049 5.007769 2.844152 18 H 4.618379 2.142545 6.008900 4.921815 2.678761 19 H 4.866330 1.780019 4.770486 2.459097 1.084598 11 12 13 14 15 11 C 0.000000 12 H 2.713067 0.000000 13 H 4.631833 2.493456 0.000000 14 H 1.087919 2.495281 4.789849 0.000000 15 S 2.949978 4.931436 5.965390 3.673724 0.000000 16 O 1.819076 3.846931 5.397503 2.258727 1.521296 17 O 4.013088 6.279615 7.352226 4.734794 1.436960 18 H 1.088642 3.706076 5.564398 1.825051 3.020940 19 H 3.900898 5.569388 5.929436 4.968408 2.712165 16 17 18 19 16 O 0.000000 17 O 2.659828 0.000000 18 H 2.178011 3.733549 0.000000 19 H 3.674970 3.004621 3.714101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835485 0.7040003 0.5984913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0216203056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165979278047E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001953369 0.002807312 -0.000001236 2 6 0.002266445 0.001761482 0.002964010 3 6 -0.003785759 0.001473207 -0.005700473 4 6 -0.001885166 -0.005606857 -0.005634336 5 6 0.003969076 -0.000282233 0.003186286 6 6 -0.000381430 -0.003021566 0.000946115 7 1 -0.001083585 -0.000852371 0.001050426 8 1 0.000124115 -0.000029112 -0.000015774 9 1 0.000054380 0.000109959 0.000045436 10 6 0.017419668 0.007164300 -0.017832185 11 6 0.030124541 -0.008640003 -0.024479168 12 1 0.000233752 -0.000083815 0.000091285 13 1 0.000095292 0.000151633 0.000055969 14 1 0.001518730 -0.000601289 -0.001742098 15 16 -0.017857900 -0.014733535 0.018926489 16 8 -0.028361896 0.017209791 0.025463548 17 8 0.000256324 0.002376632 0.002479558 18 1 -0.001256927 0.000468542 0.001144170 19 1 0.000503713 0.000327923 -0.000948023 ------------------------------------------------------------------- Cartesian Forces: Max 0.030124541 RMS 0.009461811 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 = 0.000004944 at pt 27 Maximum DWI gradient std dev = 0.004460397 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61520 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772484 -1.127187 -0.431398 2 6 0 -1.604429 -1.546352 0.154401 3 6 0 -0.645011 -0.595081 0.640930 4 6 0 -0.936183 0.789781 0.508412 5 6 0 -2.159558 1.196134 -0.114430 6 6 0 -3.058367 0.262673 -0.569830 7 1 0 1.157523 -0.502768 1.860278 8 1 0 -3.500740 -1.848379 -0.803239 9 1 0 -1.381580 -2.606624 0.259910 10 6 0 0.661076 -1.012033 1.036654 11 6 0 0.122233 1.728787 0.760587 12 1 0 -2.360982 2.261676 -0.223772 13 1 0 -3.991196 0.562281 -1.041945 14 1 0 -0.009662 2.766583 0.457828 15 16 0 1.902402 -0.187355 -0.550303 16 8 0 1.319989 1.230688 -0.450222 17 8 0 3.205662 -0.638729 -0.141606 18 1 0 0.778416 1.602102 1.621427 19 1 0 0.875756 -2.074973 1.081029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372302 0.000000 3 C 2.441141 1.436005 0.000000 4 C 2.816028 2.455483 1.421333 0.000000 5 C 2.423627 2.810990 2.464320 1.431678 0.000000 6 C 1.425694 2.431259 2.833014 2.438055 1.373533 7 H 4.592019 3.409907 2.178178 2.807460 4.217673 8 H 1.090293 2.145760 3.436796 3.906055 3.397393 9 H 2.145054 1.088564 2.175779 3.434487 3.899532 10 C 3.736010 2.489253 1.426993 2.465119 3.762575 11 C 4.237547 3.751714 2.450172 1.437209 2.501189 12 H 3.420063 3.900828 3.442866 2.175458 1.089911 13 H 2.170790 3.402092 3.920269 3.433433 2.148709 14 H 4.856476 4.608336 3.426074 2.183746 2.723205 15 S 4.769904 3.826401 2.841582 3.183275 4.313183 16 O 4.723163 4.077958 2.895733 2.490721 3.495883 17 O 6.005065 4.903915 3.929625 4.429227 5.670367 18 H 4.926662 4.212230 2.795556 2.199663 3.436525 19 H 4.061452 2.699889 2.167141 3.437708 4.619784 6 7 8 9 10 6 C 0.000000 7 H 4.925957 0.000000 8 H 2.169497 5.532125 0.000000 9 H 3.425339 3.665302 2.489188 0.000000 10 C 4.247343 1.088195 4.626596 2.705272 0.000000 11 C 3.746427 2.694621 5.326124 4.616051 2.806895 12 H 2.145253 4.936121 4.304344 4.989340 4.630192 13 H 1.087579 6.005542 2.471601 4.306609 5.333167 14 H 4.076793 3.744041 5.922481 5.549116 3.881091 15 S 4.981178 2.542682 5.658349 4.158587 2.177020 16 O 4.485684 2.893039 5.731030 4.746339 2.770337 17 O 6.343025 2.867211 6.846666 5.007656 2.828882 18 H 4.616988 2.152034 6.007994 4.922671 2.681312 19 H 4.864900 1.777203 4.770275 2.460174 1.085311 11 12 13 14 15 11 C 0.000000 12 H 2.723837 0.000000 13 H 4.640060 2.492980 0.000000 14 H 1.089073 2.499643 4.791751 0.000000 15 S 2.925583 4.927557 5.961389 3.660337 0.000000 16 O 1.774480 3.829329 5.385683 2.225196 1.536252 17 O 3.990818 6.277470 7.351721 4.721629 1.438492 18 H 1.089803 3.700758 5.560933 1.825115 3.030167 19 H 3.890896 5.566462 5.928689 4.961150 2.697841 16 17 18 19 16 O 0.000000 17 O 2.673150 0.000000 18 H 2.173241 3.744481 0.000000 19 H 3.670078 2.997682 3.717848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935372 0.7058638 0.5992856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2573839908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220790279755E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002317119 0.003132542 0.000056949 2 6 0.002539744 0.001881505 0.003435614 3 6 -0.003810011 0.000962559 -0.006719357 4 6 -0.001769555 -0.005620590 -0.006751708 5 6 0.004400648 -0.000210919 0.003780733 6 6 -0.000459343 -0.003449373 0.001181018 7 1 -0.001218583 -0.000973741 0.001101666 8 1 0.000145712 -0.000041462 -0.000023518 9 1 0.000045255 0.000110008 0.000043595 10 6 0.019689050 0.008216436 -0.020338668 11 6 0.034682673 -0.010299445 -0.028511404 12 1 0.000258958 -0.000087491 0.000102809 13 1 0.000119551 0.000180134 0.000051904 14 1 0.001646909 -0.000658750 -0.001859500 15 16 -0.020779424 -0.017784531 0.021937158 16 8 -0.032673718 0.020839257 0.029566359 17 8 0.000329106 0.002832077 0.002937090 18 1 -0.001451513 0.000594020 0.001152561 19 1 0.000621659 0.000377762 -0.001143302 ------------------------------------------------------------------- Cartesian Forces: Max 0.034682673 RMS 0.010965590 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 = 0.000006887 at pt 28 Maximum DWI gradient std dev = 0.003720760 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88445 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773760 -1.125501 -0.431341 2 6 0 -1.603058 -1.545370 0.156280 3 6 0 -0.646957 -0.594689 0.637194 4 6 0 -0.937037 0.786860 0.504636 5 6 0 -2.157184 1.196051 -0.112339 6 6 0 -3.058619 0.260804 -0.569151 7 1 0 1.149980 -0.508833 1.867418 8 1 0 -3.499816 -1.848684 -0.803398 9 1 0 -1.381364 -2.605986 0.260181 10 6 0 0.671733 -1.007593 1.025547 11 6 0 0.141106 1.723112 0.744890 12 1 0 -2.359358 2.261165 -0.223104 13 1 0 -3.990390 0.563466 -1.041619 14 1 0 0.000750 2.762387 0.446113 15 16 0 1.898094 -0.191071 -0.545771 16 8 0 1.306642 1.239383 -0.438072 17 8 0 3.205787 -0.637526 -0.140384 18 1 0 0.769609 1.605986 1.629134 19 1 0 0.879971 -2.072522 1.073383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375548 0.000000 3 C 2.438610 1.431503 0.000000 4 C 2.811891 2.450354 1.417884 0.000000 5 C 2.423125 2.809734 2.459539 1.427184 0.000000 6 C 1.421962 2.430468 2.829001 2.435337 1.376935 7 H 4.589151 3.403178 2.179405 2.809205 4.214664 8 H 1.090218 2.147247 3.433163 3.901907 3.398622 9 H 2.146813 1.088507 2.174122 3.430538 3.898224 10 C 3.742706 2.493893 1.435357 2.465674 3.762127 11 C 4.242000 3.751206 2.450478 1.447992 2.508938 12 H 3.418274 3.899440 3.439234 2.173977 1.089776 13 H 2.169156 3.403161 3.916411 3.429836 2.150435 14 H 4.856286 4.605755 3.424325 2.187596 2.724327 15 S 4.765761 3.819040 2.835419 3.177683 4.307813 16 O 4.716186 4.071175 2.887312 2.475394 3.479378 17 O 6.006476 4.902772 3.930661 4.428083 5.667825 18 H 4.925652 4.210688 2.798853 2.201841 3.430290 19 H 4.063348 2.698963 2.169277 3.435267 4.616689 6 7 8 9 10 6 C 0.000000 7 H 4.923567 0.000000 8 H 2.167825 5.527120 0.000000 9 H 3.423369 3.659093 2.488482 0.000000 10 C 4.250578 1.089141 4.631877 2.712167 0.000000 11 C 3.755435 2.694341 5.330219 4.614536 2.795905 12 H 2.147128 4.935445 4.304444 4.987904 4.629408 13 H 1.087671 6.002976 2.473030 4.306637 5.336365 14 H 4.080248 3.747228 5.922602 5.546552 3.872817 15 S 4.977322 2.546396 5.652564 4.151652 2.153999 16 O 4.475523 2.897601 5.724654 4.743395 2.755757 17 O 6.342997 2.876487 6.846283 5.007718 2.813854 18 H 4.614900 2.161925 6.006658 4.923558 2.684156 19 H 4.863622 1.774407 4.770214 2.461609 1.086152 11 12 13 14 15 11 C 0.000000 12 H 2.734746 0.000000 13 H 4.648188 2.492471 0.000000 14 H 1.090441 2.503834 4.793517 0.000000 15 S 2.901191 4.923766 5.957301 3.647830 0.000000 16 O 1.729702 3.811799 5.373982 2.192414 1.551649 17 O 3.968450 6.275356 7.351161 4.709103 1.440042 18 H 1.091156 3.694655 5.556740 1.824266 3.038603 19 H 3.880807 5.563719 5.928076 4.954074 2.682926 16 17 18 19 16 O 0.000000 17 O 2.686663 0.000000 18 H 2.167059 3.754931 0.000000 19 H 3.665414 2.990295 3.721890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033335 0.7077347 0.6000510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4970708798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281969980573E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002526656 0.003214226 0.000194716 2 6 0.002619344 0.001830204 0.003701378 3 6 -0.003273549 0.000274244 -0.007493811 4 6 -0.001205725 -0.005128060 -0.007652507 5 6 0.004566192 -0.000113545 0.004159610 6 6 -0.000487749 -0.003583837 0.001436889 7 1 -0.001255546 -0.001035521 0.001022821 8 1 0.000156415 -0.000051617 -0.000023347 9 1 0.000025219 0.000098437 0.000046164 10 6 0.020877618 0.008868076 -0.022044070 11 6 0.037213117 -0.011541283 -0.031120002 12 1 0.000270485 -0.000083079 0.000116440 13 1 0.000138552 0.000202458 0.000053422 14 1 0.001683444 -0.000680071 -0.001877888 15 16 -0.023197766 -0.020062048 0.024327319 16 8 -0.035059809 0.023335916 0.032186086 17 8 0.000257584 0.003360532 0.003282280 18 1 -0.001545736 0.000680300 0.001015657 19 1 0.000744565 0.000414666 -0.001331157 ------------------------------------------------------------------- Cartesian Forces: Max 0.037213117 RMS 0.011932218 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 = 0.000007634 at pt 19 Maximum DWI gradient std dev = 0.003120027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15370 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775036 -1.123917 -0.431198 2 6 0 -1.601760 -1.544501 0.158144 3 6 0 -0.648415 -0.594682 0.633322 4 6 0 -0.937469 0.784432 0.500663 5 6 0 -2.154908 1.196023 -0.110221 6 6 0 -3.058859 0.259034 -0.568376 7 1 0 1.142855 -0.514807 1.873379 8 1 0 -3.498906 -1.849017 -0.803519 9 1 0 -1.381300 -2.605477 0.260475 10 6 0 0.682186 -1.003150 1.014346 11 6 0 0.159753 1.717237 0.729087 12 1 0 -2.357782 2.260722 -0.222375 13 1 0 -3.989540 0.564704 -1.041280 14 1 0 0.010584 2.758364 0.435163 15 16 0 1.893601 -0.194947 -0.541082 16 8 0 1.293467 1.248332 -0.425867 17 8 0 3.205849 -0.636173 -0.139117 18 1 0 0.760914 1.610072 1.635239 19 1 0 0.884690 -2.070025 1.065062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378692 0.000000 3 C 2.436352 1.427171 0.000000 4 C 2.808348 2.445922 1.415312 0.000000 5 C 2.422748 2.808641 2.455402 1.422934 0.000000 6 C 1.418424 2.429754 2.825446 2.432936 1.380211 7 H 4.586062 3.396353 2.180085 2.810716 4.211513 8 H 1.090128 2.148648 3.429747 3.898321 3.399891 9 H 2.148472 1.088460 2.172425 3.427267 3.897087 10 C 3.749209 2.498510 1.443096 2.466294 3.761664 11 C 4.246341 3.750712 2.450974 1.458149 2.516696 12 H 3.416649 3.898215 3.436201 2.172441 1.089642 13 H 2.167639 3.404241 3.913002 3.426515 2.152048 14 H 4.856169 4.603373 3.422932 2.190776 2.725383 15 S 4.761432 3.811530 2.828579 3.171652 4.302425 16 O 4.709598 4.064889 2.879147 2.459825 3.463186 17 O 6.007844 4.901686 3.931124 4.426570 5.665288 18 H 4.924206 4.208963 2.801961 2.203054 3.423460 19 H 4.065404 2.698353 2.171047 3.433181 4.613838 6 7 8 9 10 6 C 0.000000 7 H 4.920914 0.000000 8 H 2.166290 5.521942 0.000000 9 H 3.421493 3.652905 2.487684 0.000000 10 C 4.253649 1.090244 4.636988 2.719145 0.000000 11 C 3.764204 2.694051 5.334120 4.613057 2.784747 12 H 2.148949 4.934592 4.304631 4.986637 4.628579 13 H 1.087769 6.000171 2.474531 4.306684 5.339362 14 H 4.083531 3.750220 5.922737 5.544244 3.864646 15 S 4.973299 2.548637 5.646588 4.144650 2.130745 16 O 4.465620 2.901357 5.718657 4.741022 2.741724 17 O 6.342887 2.884582 6.845886 5.007970 2.798932 18 H 4.612145 2.172027 6.004907 4.924419 2.687124 19 H 4.862530 1.771645 4.770361 2.463489 1.087107 11 12 13 14 15 11 C 0.000000 12 H 2.745658 0.000000 13 H 4.656089 2.491930 0.000000 14 H 1.092057 2.507820 4.795104 0.000000 15 S 2.876805 4.919974 5.953034 3.636049 0.000000 16 O 1.684963 3.794465 5.362485 2.160407 1.567319 17 O 3.946013 6.273190 7.350485 4.697063 1.441614 18 H 1.092698 3.687863 5.551879 1.822567 3.045890 19 H 3.870628 5.561158 5.927612 4.947137 2.667117 16 17 18 19 16 O 0.000000 17 O 2.700146 0.000000 18 H 2.159312 3.764527 0.000000 19 H 3.660800 2.982240 3.726061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130623 0.7096413 0.6008039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7448820469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346373680704E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002576864 0.003079473 0.000408892 2 6 0.002528015 0.001630660 0.003761884 3 6 -0.002309158 -0.000422024 -0.008044785 4 6 -0.000302250 -0.004348346 -0.008316195 5 6 0.004504313 -0.000010702 0.004315956 6 6 -0.000465660 -0.003442193 0.001706938 7 1 -0.001200978 -0.001042061 0.000844050 8 1 0.000155085 -0.000057771 -0.000013498 9 1 -0.000002870 0.000077952 0.000055675 10 6 0.021080351 0.009108774 -0.022979176 11 6 0.037539137 -0.012162353 -0.032047844 12 1 0.000269214 -0.000072656 0.000134356 13 1 0.000150362 0.000217331 0.000063212 14 1 0.001625908 -0.000660914 -0.001805678 15 16 -0.025064484 -0.021516203 0.026053078 16 8 -0.035288300 0.024512603 0.033062121 17 8 0.000034105 0.003954391 0.003515959 18 1 -0.001535854 0.000718787 0.000779967 19 1 0.000859926 0.000435254 -0.001494911 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539137 RMS 0.012315268 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 = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780380 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42295 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776300 -1.122446 -0.430933 2 6 0 -1.600543 -1.543759 0.159990 3 6 0 -0.649313 -0.595007 0.629226 4 6 0 -0.937394 0.782436 0.496421 5 6 0 -2.152711 1.196043 -0.108079 6 6 0 -3.059075 0.257395 -0.567463 7 1 0 1.136267 -0.520697 1.878050 8 1 0 -3.498038 -1.849369 -0.803548 9 1 0 -1.381414 -2.605107 0.260849 10 6 0 0.692524 -0.998683 1.002858 11 6 0 0.178021 1.711232 0.713264 12 1 0 -2.356242 2.260349 -0.221523 13 1 0 -3.988648 0.566008 -1.040858 14 1 0 0.019813 2.754552 0.424894 15 16 0 1.888814 -0.199022 -0.536135 16 8 0 1.280614 1.257468 -0.413676 17 8 0 3.205802 -0.634589 -0.137781 18 1 0 0.752488 1.614264 1.639722 19 1 0 0.890037 -2.067460 1.055872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381702 0.000000 3 C 2.434379 1.423078 0.000000 4 C 2.805377 2.442159 1.413499 0.000000 5 C 2.422497 2.807716 2.451874 1.418974 0.000000 6 C 1.415120 2.429128 2.822341 2.430854 1.383326 7 H 4.582760 3.389471 2.180225 2.811961 4.208240 8 H 1.090029 2.149951 3.426586 3.895281 3.401193 9 H 2.150013 1.088416 2.170754 3.424631 3.896120 10 C 3.755505 2.503136 1.450201 2.466880 3.761166 11 C 4.250522 3.750249 2.451588 1.467594 2.524349 12 H 3.415202 3.897162 3.433721 2.170898 1.089515 13 H 2.166258 3.405320 3.910025 3.423481 2.153529 14 H 4.856110 4.601218 3.421846 2.193308 2.726329 15 S 4.756792 3.803751 2.820808 3.164946 4.296902 16 O 4.703493 4.059191 2.871224 2.444073 3.447446 17 O 6.009117 4.900633 3.930875 4.424505 5.662663 18 H 4.922351 4.207074 2.804823 2.203355 3.416123 19 H 4.067637 2.698121 2.172497 3.431385 4.611242 6 7 8 9 10 6 C 0.000000 7 H 4.918014 0.000000 8 H 2.164920 5.516622 0.000000 9 H 3.419732 3.646755 2.486801 0.000000 10 C 4.256541 1.091485 4.641937 2.726242 0.000000 11 C 3.772625 2.693783 5.337790 4.611649 2.773484 12 H 2.150692 4.933563 4.304908 4.985543 4.627675 13 H 1.087865 5.997142 2.476098 4.306749 5.342136 14 H 4.086578 3.753051 5.922873 5.542228 3.856599 15 S 4.968994 2.549136 5.640330 4.137490 2.106909 16 O 4.456086 2.904258 5.713138 4.739290 2.728119 17 O 6.342629 2.891284 6.845466 5.008432 2.783915 18 H 4.608771 2.182234 6.002773 4.925233 2.690108 19 H 4.861652 1.768922 4.770766 2.465890 1.088167 11 12 13 14 15 11 C 0.000000 12 H 2.756420 0.000000 13 H 4.663649 2.491355 0.000000 14 H 1.093940 2.511519 4.796448 0.000000 15 S 2.852522 4.916095 5.948494 3.624961 0.000000 16 O 1.640612 3.777488 5.351318 2.129338 1.583119 17 O 3.923597 6.270886 7.349632 4.685447 1.443212 18 H 1.094412 3.680470 5.546415 1.820131 3.051818 19 H 3.860422 5.558777 5.927310 4.940367 2.650114 16 17 18 19 16 O 0.000000 17 O 2.713364 0.000000 18 H 2.150038 3.773010 0.000000 19 H 3.656128 2.973330 3.730267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228263 0.7116100 0.6015573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0036893635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410766816385E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002484571 0.002781006 0.000688392 2 6 0.002312645 0.001321926 0.003641225 3 6 -0.001090307 -0.001001963 -0.008420698 4 6 0.000775292 -0.003493084 -0.008747996 5 6 0.004272882 0.000080799 0.004269407 6 6 -0.000399240 -0.003079479 0.001982756 7 1 -0.001073387 -0.001005464 0.000603952 8 1 0.000141777 -0.000058683 0.000007049 9 1 -0.000035213 0.000051859 0.000073441 10 6 0.020467263 0.008954375 -0.023207741 11 6 0.035657807 -0.011981661 -0.031141618 12 1 0.000256865 -0.000058593 0.000157991 13 1 0.000153921 0.000224131 0.000082704 14 1 0.001477701 -0.000598841 -0.001653851 15 16 -0.026341669 -0.022212574 0.027077175 16 8 -0.033286165 0.024333852 0.032046075 17 8 -0.000324372 0.004595647 0.003656954 18 1 -0.001435512 0.000710477 0.000504188 19 1 0.000954282 0.000436270 -0.001619405 ------------------------------------------------------------------- Cartesian Forces: Max 0.035657807 RMS 0.012115256 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= -0.0011045781 Current lowest Hessian eigenvalue = 0.0002120573 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569889 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69218 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777547 -1.121089 -0.430492 2 6 0 -1.599399 -1.543161 0.161826 3 6 0 -0.649580 -0.595616 0.624761 4 6 0 -0.936734 0.780785 0.491797 5 6 0 -2.150560 1.196105 -0.105902 6 6 0 -3.059258 0.255908 -0.566361 7 1 0 1.130296 -0.526572 1.881353 8 1 0 -3.497241 -1.849724 -0.803413 9 1 0 -1.381736 -2.604890 0.261381 10 6 0 0.702890 -0.994163 0.990835 11 6 0 0.195695 1.705241 0.697590 12 1 0 -2.354727 2.260048 -0.220459 13 1 0 -3.987720 0.567397 -1.040261 14 1 0 0.028336 2.751039 0.415271 15 16 0 1.883592 -0.203375 -0.530806 16 8 0 1.268313 1.266747 -0.401630 17 8 0 3.205590 -0.632667 -0.136335 18 1 0 0.744422 1.618506 1.642665 19 1 0 0.896148 -2.064821 1.045585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384565 0.000000 3 C 2.432679 1.419262 0.000000 4 C 2.802916 2.439001 1.412309 0.000000 5 C 2.422367 2.806962 2.448892 1.415312 0.000000 6 C 1.412070 2.428598 2.819647 2.429053 1.386263 7 H 4.579227 3.382523 2.179850 2.812945 4.204855 8 H 1.089925 2.151156 3.423688 3.892729 3.402521 9 H 2.151428 1.088374 2.169165 3.422559 3.895324 10 C 3.761612 2.507825 1.456716 2.467356 3.760622 11 C 4.254513 3.749869 2.452292 1.476267 2.531744 12 H 3.413939 3.896288 3.431726 2.169385 1.089395 13 H 2.165022 3.406398 3.907439 3.420709 2.154869 14 H 4.856097 4.599338 3.421046 2.195249 2.727091 15 S 4.751682 3.795522 2.811787 3.157298 4.291092 16 O 4.698040 4.054237 2.863597 2.428292 3.432366 17 O 6.010243 4.899574 3.929755 4.421679 5.659830 18 H 4.920126 4.205059 2.807438 2.202853 3.408347 19 H 4.070070 2.698317 2.173691 3.429812 4.608903 6 7 8 9 10 6 C 0.000000 7 H 4.914869 0.000000 8 H 2.163725 5.511152 0.000000 9 H 3.418099 3.640607 2.485845 0.000000 10 C 4.259259 1.092859 4.646763 2.733534 0.000000 11 C 3.780589 2.693652 5.341213 4.610400 2.762249 12 H 2.152345 4.932368 4.305275 4.984627 4.626677 13 H 1.087957 5.993887 2.477728 4.306835 5.344683 14 H 4.089317 3.755855 5.922998 5.540574 3.848745 15 S 4.964269 2.547631 5.633662 4.130036 2.082017 16 O 4.447111 2.906381 5.708268 4.738345 2.714843 17 O 6.342145 2.896406 6.845011 5.009132 2.768520 18 H 4.604829 2.192540 6.000302 4.926009 2.693074 19 H 4.861006 1.766224 4.771470 2.468887 1.089338 11 12 13 14 15 11 C 0.000000 12 H 2.766817 0.000000 13 H 4.670736 2.490745 0.000000 14 H 1.096087 2.514799 4.797455 0.000000 15 S 2.828563 4.912038 5.943563 3.614637 0.000000 16 O 1.597207 3.761102 5.340676 2.099523 1.598910 17 O 3.901373 6.268334 7.348534 4.674258 1.444846 18 H 1.096263 3.672538 5.540406 1.817115 3.056295 19 H 3.850338 5.556577 5.927182 4.933853 2.631546 16 17 18 19 16 O 0.000000 17 O 2.726022 0.000000 18 H 2.139472 3.780208 0.000000 19 H 3.651340 2.963364 3.734492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327122 0.7136706 0.6023234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2752742172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472004358987E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002273246 0.002373581 0.001020825 2 6 0.002023990 0.000945243 0.003367008 3 6 0.000226325 -0.001401005 -0.008668205 4 6 0.001858612 -0.002712401 -0.008952777 5 6 0.003921831 0.000147687 0.004044129 6 6 -0.000297787 -0.002559668 0.002254476 7 1 -0.000894651 -0.000939867 0.000338566 8 1 0.000116958 -0.000053595 0.000039415 9 1 -0.000067837 0.000023332 0.000099802 10 6 0.019189167 0.008421474 -0.022771486 11 6 0.031655184 -0.010865197 -0.028326589 12 1 0.000235087 -0.000042925 0.000188153 13 1 0.000148373 0.000222412 0.000112684 14 1 0.001246920 -0.000493894 -0.001433868 15 16 -0.026974138 -0.022249448 0.027329194 16 8 -0.029074931 0.022845963 0.029074170 17 8 -0.000787112 0.005261906 0.003732405 18 1 -0.001267082 0.000661916 0.000243763 19 1 0.001014337 0.000414486 -0.001691664 ------------------------------------------------------------------- Cartesian Forces: Max 0.031655184 RMS 0.011360397 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002595159 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96139 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778779 -1.119841 -0.429798 2 6 0 -1.598309 -1.542726 0.163663 3 6 0 -0.649108 -0.596472 0.619696 4 6 0 -0.935401 0.779374 0.486619 5 6 0 -2.148407 1.196203 -0.103666 6 6 0 -3.059393 0.254592 -0.564983 7 1 0 1.125013 -0.532579 1.883182 8 1 0 -3.496567 -1.850059 -0.802991 9 1 0 -1.382306 -2.604845 0.262183 10 6 0 0.713479 -0.989563 0.977938 11 6 0 0.212424 1.699515 0.682365 12 1 0 -2.353224 2.259821 -0.219047 13 1 0 -3.986765 0.568895 -1.039354 14 1 0 0.035957 2.747978 0.406325 15 16 0 1.877736 -0.208149 -0.524933 16 8 0 1.256944 1.276132 -0.389963 17 8 0 3.205139 -0.630243 -0.134705 18 1 0 0.736746 1.622781 1.644242 19 1 0 0.903185 -2.062122 1.033880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387277 0.000000 3 C 2.431224 1.415748 0.000000 4 C 2.800872 2.436369 1.411604 0.000000 5 C 2.422352 2.806386 2.446392 1.411937 0.000000 6 C 1.409286 2.428177 2.817313 2.427469 1.389007 7 H 4.575406 3.375444 2.178987 2.813701 4.201372 8 H 1.089821 2.152268 3.421044 3.890576 3.403866 9 H 2.152722 1.088330 2.167707 3.420970 3.894704 10 C 3.767567 2.512647 1.462703 2.467658 3.760031 11 C 4.258283 3.749658 2.453105 1.484075 2.538640 12 H 3.412862 3.895603 3.430147 2.167927 1.089287 13 H 2.163936 3.407479 3.905187 3.418146 2.156059 14 H 4.856116 4.597808 3.420554 2.196675 2.727552 15 S 4.745879 3.786575 2.801055 3.148361 4.284799 16 O 4.693542 4.050300 2.856412 2.412786 3.418299 17 O 6.011162 4.898445 3.927529 4.417820 5.656618 18 H 4.917574 4.202978 2.809870 2.201704 3.400185 19 H 4.072727 2.698985 2.174694 3.428410 4.606833 6 7 8 9 10 6 C 0.000000 7 H 4.911457 0.000000 8 H 2.162712 5.505477 0.000000 9 H 3.416607 3.634360 2.484834 0.000000 10 C 4.261818 1.094378 4.651521 2.741123 0.000000 11 C 3.787938 2.693887 5.344378 4.609472 2.751284 12 H 2.153901 4.931023 4.305733 4.983898 4.625574 13 H 1.088041 5.990387 2.479415 4.306952 5.347014 14 H 4.091650 3.758883 5.923099 5.539400 3.841222 15 S 4.958929 2.543789 5.626395 4.122084 2.055413 16 O 4.439025 2.907925 5.704343 4.738451 2.701829 17 O 6.341328 2.899713 6.844518 5.010112 2.752355 18 H 4.600357 2.203048 5.997541 4.926793 2.696079 19 H 4.860613 1.763526 4.772513 2.472556 1.090643 11 12 13 14 15 11 C 0.000000 12 H 2.776514 0.000000 13 H 4.677159 2.490099 0.000000 14 H 1.098459 2.517453 4.797987 0.000000 15 S 2.805355 4.907694 5.938081 3.605285 0.000000 16 O 1.555687 3.745686 5.330889 2.071524 1.614525 17 O 3.879655 6.265380 7.347096 4.663562 1.446527 18 H 1.098184 3.664093 5.533889 1.813729 3.059327 19 H 3.840655 5.554567 5.927239 4.927776 2.610912 16 17 18 19 16 O 0.000000 17 O 2.737680 0.000000 18 H 2.128088 3.785992 0.000000 19 H 3.646425 2.952095 3.738817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427876 0.7158609 0.6031138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5600547482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527193418458E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001966054 0.001905203 0.001394687 2 6 0.001708854 0.000538798 0.002959597 3 6 0.001510924 -0.001601013 -0.008817017 4 6 0.002799105 -0.002087515 -0.008919375 5 6 0.003483100 0.000179969 0.003658033 6 6 -0.000173718 -0.001945248 0.002509024 7 1 -0.000686817 -0.000858952 0.000078795 8 1 0.000080944 -0.000042272 0.000085437 9 1 -0.000096734 -0.000004788 0.000134089 10 6 0.017337250 0.007509811 -0.021656956 11 6 0.025742414 -0.008769063 -0.023667393 12 1 0.000204915 -0.000027255 0.000224851 13 1 0.000132470 0.000211441 0.000153718 14 1 0.000947955 -0.000351391 -0.001158425 15 16 -0.026866258 -0.021702921 0.026676630 16 8 -0.022814172 0.020169622 0.024227300 17 8 -0.001314282 0.005926939 0.003772755 18 1 -0.001056087 0.000582678 0.000043313 19 1 0.001026191 0.000365957 -0.001699064 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866258 RMS 0.010118815 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002956837 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23052 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779994 -1.118701 -0.428712 2 6 0 -1.597238 -1.542491 0.165506 3 6 0 -0.647712 -0.597558 0.613657 4 6 0 -0.933263 0.778088 0.480631 5 6 0 -2.146199 1.196326 -0.101350 6 6 0 -3.059466 0.253477 -0.563196 7 1 0 1.120519 -0.538978 1.883359 8 1 0 -3.496110 -1.850336 -0.802051 9 1 0 -1.383181 -2.605011 0.263433 10 6 0 0.724510 -0.984899 0.963742 11 6 0 0.227587 1.694497 0.668138 12 1 0 -2.351729 2.259675 -0.217059 13 1 0 -3.985821 0.570530 -1.037903 14 1 0 0.042313 2.745624 0.398199 15 16 0 1.870969 -0.213566 -0.518313 16 8 0 1.247184 1.285569 -0.379094 17 8 0 3.204333 -0.627051 -0.132765 18 1 0 0.729442 1.627104 1.644726 19 1 0 0.911324 -2.059440 1.020325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389822 0.000000 3 C 2.429969 1.412564 0.000000 4 C 2.799130 2.434185 1.411254 0.000000 5 C 2.422440 2.806009 2.444323 1.408843 0.000000 6 C 1.406791 2.427883 2.815279 2.426011 1.391518 7 H 4.571187 3.368125 2.177663 2.814308 4.197832 8 H 1.089722 2.153288 3.418633 3.888711 3.405201 9 H 2.153896 1.088282 2.166434 3.419789 3.894281 10 C 3.773378 2.517659 1.468192 2.467738 3.759406 11 C 4.261773 3.749762 2.454105 1.490817 2.544631 12 H 3.411983 3.895135 3.428927 2.166544 1.089193 13 H 2.163015 3.408574 3.903210 3.415719 2.157073 14 H 4.856151 4.596760 3.420442 2.197667 2.727536 15 S 4.739067 3.776521 2.787932 3.137672 4.277767 16 O 4.690537 4.047870 2.849974 2.398127 3.405900 17 O 6.011778 4.897150 3.923808 4.412524 5.652776 18 H 4.914747 4.200936 2.812255 2.200121 3.391705 19 H 4.075602 2.700155 2.175563 3.427147 4.605064 6 7 8 9 10 6 C 0.000000 7 H 4.907737 0.000000 8 H 2.161883 5.499486 0.000000 9 H 3.415288 3.627833 2.483799 0.000000 10 C 4.264222 1.096068 4.656247 2.749101 0.000000 11 C 3.794396 2.694902 5.347262 4.609135 2.741072 12 H 2.155350 4.929575 4.306276 4.983384 4.624369 13 H 1.088119 5.986609 2.481135 4.307118 5.349127 14 H 4.093422 3.762557 5.923165 5.538906 3.834322 15 S 4.952709 2.537144 5.618279 4.113348 2.026280 16 O 4.432419 2.909246 5.701897 4.740071 2.689130 17 O 6.340013 2.900826 6.843997 5.011445 2.734941 18 H 4.595388 2.214000 5.994547 4.927672 2.699319 19 H 4.860483 1.760795 4.773914 2.476951 1.092127 11 12 13 14 15 11 C 0.000000 12 H 2.784936 0.000000 13 H 4.682594 2.489428 0.000000 14 H 1.100937 2.519151 4.797842 0.000000 15 S 2.783716 4.902943 5.931843 3.597329 0.000000 16 O 1.517727 3.731931 5.322560 2.046377 1.629692 17 O 3.859021 6.261798 7.345188 4.653518 1.448267 18 H 1.100056 3.655133 5.526893 1.810265 3.061027 19 H 3.831915 5.552782 5.927485 4.922485 2.587582 16 17 18 19 16 O 0.000000 17 O 2.747586 0.000000 18 H 2.116731 3.790221 0.000000 19 H 3.641465 2.939259 3.743470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530581 0.7182277 0.6039384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8555143251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574036419884E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001588809 0.001418822 0.001795799 2 6 0.001411706 0.000139512 0.002429734 3 6 0.002639253 -0.001613129 -0.008867975 4 6 0.003472526 -0.001637101 -0.008615530 5 6 0.002974082 0.000172080 0.003123490 6 6 -0.000046541 -0.001302222 0.002726323 7 1 -0.000473219 -0.000775372 -0.000145638 8 1 0.000033893 -0.000025306 0.000147822 9 1 -0.000117473 -0.000029728 0.000173665 10 6 0.014937250 0.006192616 -0.019776158 11 6 0.018450652 -0.005840495 -0.017563633 12 1 0.000166739 -0.000012940 0.000266265 13 1 0.000104177 0.000189877 0.000206033 14 1 0.000607990 -0.000186296 -0.000847405 15 16 -0.025861625 -0.020587694 0.024901405 16 8 -0.015002483 0.016572321 0.017931467 17 8 -0.001852694 0.006554752 0.003810097 18 1 -0.000829134 0.000484941 -0.000068990 19 1 0.000973709 0.000285360 -0.001626772 ------------------------------------------------------------------- Cartesian Forces: Max 0.025861625 RMS 0.008540876 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 = 0.000006467 at pt 29 Maximum DWI gradient std dev = 0.003684413 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 3.49943 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781177 -1.117683 -0.427006 2 6 0 -1.596130 -1.542523 0.167306 3 6 0 -0.645114 -0.598862 0.606111 4 6 0 -0.930152 0.776811 0.473529 5 6 0 -2.143899 1.196458 -0.098967 6 6 0 -3.059458 0.252615 -0.560799 7 1 0 1.116976 -0.546164 1.881654 8 1 0 -3.496071 -1.850488 -0.800138 9 1 0 -1.384423 -2.605445 0.265401 10 6 0 0.736039 -0.980371 0.947942 11 6 0 0.240124 1.690912 0.655844 12 1 0 -2.350285 2.259623 -0.214149 13 1 0 -3.985001 0.572296 -1.035496 14 1 0 0.046797 2.744375 0.391233 15 16 0 1.862985 -0.219892 -0.510811 16 8 0 1.240194 1.294911 -0.369731 17 8 0 3.202997 -0.622678 -0.130301 18 1 0 0.722490 1.631513 1.644522 19 1 0 0.920566 -2.057046 1.004557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392132 0.000000 3 C 2.428841 1.409779 0.000000 4 C 2.797563 2.432407 1.411134 0.000000 5 C 2.422597 2.805880 2.442675 1.406071 0.000000 6 C 1.404655 2.427753 2.813494 2.424574 1.393692 7 H 4.566414 3.360456 2.175947 2.814926 4.194388 8 H 1.089635 2.154197 3.416439 3.887012 3.406448 9 H 2.154944 1.088231 2.165419 3.418967 3.894102 10 C 3.778908 2.522781 1.473086 2.467579 3.758809 11 C 4.264860 3.750413 2.455440 1.496117 2.549077 12 H 3.411329 3.894941 3.428027 2.165274 1.089120 13 H 2.162286 3.409677 3.901452 3.413369 2.157851 14 H 4.856176 4.596395 3.420840 2.198298 2.726810 15 S 4.730886 3.764926 2.771587 3.124733 4.269752 16 O 4.689916 4.047737 2.844825 2.385355 3.396335 17 O 6.011938 4.895540 3.918013 4.405235 5.647967 18 H 4.911719 4.199127 2.814819 2.198401 3.383077 19 H 4.078563 2.701755 2.176330 3.426060 4.603693 6 7 8 9 10 6 C 0.000000 7 H 4.903695 0.000000 8 H 2.161239 5.493038 0.000000 9 H 3.414214 3.620761 2.482819 0.000000 10 C 4.266422 1.097938 4.660863 2.757370 0.000000 11 C 3.799495 2.697404 5.349818 4.609803 2.732582 12 H 2.156658 4.928156 4.306880 4.983146 4.623139 13 H 1.088193 5.982548 2.482806 4.307363 5.350983 14 H 4.094394 3.767530 5.923179 5.539387 3.828670 15 S 4.945322 2.527226 5.609102 4.103538 1.994064 16 O 4.428307 2.910923 5.701841 4.743921 2.677189 17 O 6.337966 2.899190 6.843516 5.013219 2.715958 18 H 4.589982 2.225787 5.991406 4.928780 2.703210 19 H 4.860603 1.758021 4.775591 2.481948 1.093839 11 12 13 14 15 11 C 0.000000 12 H 2.791154 0.000000 13 H 4.686536 2.488771 0.000000 14 H 1.103258 2.519420 4.796758 0.000000 15 S 2.765128 4.897718 5.924677 3.591532 0.000000 16 O 1.486190 3.721077 5.316774 2.025885 1.643898 17 O 3.840486 6.257286 7.342660 4.644420 1.450054 18 H 1.101675 3.645700 5.519503 1.807140 3.061680 19 H 3.825152 5.551336 5.927887 4.918667 2.561177 16 17 18 19 16 O 0.000000 17 O 2.754463 0.000000 18 H 2.106782 3.792662 0.000000 19 H 3.636817 2.924860 3.748900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633169 0.7208072 0.6047957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1517201982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611498349949E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185312 0.000960339 0.002194614 2 6 0.001178007 -0.000209138 0.001787898 3 6 0.003450484 -0.001468567 -0.008772737 4 6 0.003788133 -0.001321383 -0.008006767 5 6 0.002417587 0.000127569 0.002465775 6 6 0.000049929 -0.000716445 0.002875705 7 1 -0.000283951 -0.000700864 -0.000299519 8 1 -0.000023028 -0.000005253 0.000228340 9 1 -0.000124689 -0.000048270 0.000210992 10 6 0.011996168 0.004437913 -0.016994904 11 6 0.010987564 -0.002602914 -0.011094228 12 1 0.000121491 -0.000001629 0.000305781 13 1 0.000061357 0.000156364 0.000268009 14 1 0.000279992 -0.000029667 -0.000540770 15 16 -0.023762131 -0.018838149 0.021735227 16 8 -0.006855053 0.012619278 0.011313846 17 8 -0.002321862 0.007087513 0.003874048 18 1 -0.000614962 0.000385320 -0.000092115 19 1 0.000840276 0.000167983 -0.001459195 ------------------------------------------------------------------- Cartesian Forces: Max 0.023762131 RMS 0.006893046 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 = 0.000004935 at pt 33 Maximum DWI gradient std dev = 0.004421159 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76790 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782289 -1.116832 -0.424381 2 6 0 -1.594907 -1.542903 0.168879 3 6 0 -0.641107 -0.600333 0.596570 4 6 0 -0.925972 0.775476 0.465155 5 6 0 -2.141537 1.196569 -0.096646 6 6 0 -3.059384 0.252063 -0.557578 7 1 0 1.114483 -0.554614 1.878110 8 1 0 -3.496810 -1.850429 -0.796492 9 1 0 -1.386011 -2.606200 0.268343 10 6 0 0.747502 -0.976657 0.931021 11 6 0 0.248847 1.689603 0.646535 12 1 0 -2.349035 2.259675 -0.209949 13 1 0 -3.984592 0.574070 -1.031520 14 1 0 0.048777 2.744640 0.385844 15 16 0 1.853741 -0.227227 -0.502703 16 8 0 1.237405 1.303874 -0.362628 17 8 0 3.200949 -0.616631 -0.127032 18 1 0 0.715918 1.636034 1.644118 19 1 0 0.930203 -2.055629 0.986960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394048 0.000000 3 C 2.427710 1.407513 0.000000 4 C 2.796071 2.431076 1.411123 0.000000 5 C 2.422766 2.806067 2.441453 1.403758 0.000000 6 C 1.402995 2.427825 2.811885 2.423095 1.395347 7 H 4.560964 3.352459 2.174059 2.815855 4.191416 8 H 1.089573 2.154936 3.414440 3.885400 3.407454 9 H 2.155848 1.088179 2.164744 3.418494 3.894238 10 C 3.783674 2.527523 1.477062 2.467289 3.758398 11 C 4.267403 3.751890 2.457300 1.499576 2.551340 12 H 3.410937 3.895102 3.427410 2.164191 1.089077 13 H 2.161781 3.410736 3.899845 3.411122 2.158320 14 H 4.856168 4.596933 3.421869 2.198644 2.725215 15 S 4.721261 3.751692 2.751704 3.109497 4.260789 16 O 4.692714 4.050756 2.841632 2.375843 3.391092 17 O 6.011469 4.893443 3.909637 4.395467 5.641877 18 H 4.908606 4.197842 2.817838 2.196888 3.374676 19 H 4.081155 2.703391 2.176995 3.425321 4.602888 6 7 8 9 10 6 C 0.000000 7 H 4.899436 0.000000 8 H 2.160762 5.486042 0.000000 9 H 3.413501 3.612869 2.482043 0.000000 10 C 4.268262 1.099897 4.664971 2.765217 0.000000 11 C 3.802736 2.702335 5.352018 4.611910 2.727368 12 H 2.157765 4.927086 4.307479 4.983265 4.622143 13 H 1.088264 5.978331 2.484222 4.307712 5.352479 14 H 4.094344 3.774608 5.923154 5.541111 3.825374 15 S 4.936752 2.514350 5.599061 4.092678 1.959841 16 O 4.427946 2.913760 5.705317 4.750696 2.667275 17 O 6.334964 2.894440 6.843275 5.015467 2.696016 18 H 4.584294 2.238871 5.988245 4.930255 2.708442 19 H 4.860848 1.755322 4.777159 2.486842 1.095760 11 12 13 14 15 11 C 0.000000 12 H 2.794197 0.000000 13 H 4.688527 2.488230 0.000000 14 H 1.105029 2.517869 4.794618 0.000000 15 S 2.751485 4.892210 5.916743 3.588789 0.000000 16 O 1.464392 3.714757 5.315005 2.012177 1.656430 17 O 3.825184 6.251587 7.339473 4.636526 1.451804 18 H 1.102813 3.635991 5.511951 1.804810 3.061899 19 H 3.821898 5.550482 5.928304 4.917401 2.532799 16 17 18 19 16 O 0.000000 17 O 2.756692 0.000000 18 H 2.099836 3.793001 0.000000 19 H 3.633459 2.909980 3.755816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729122 0.7235615 0.6056509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4265291439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640394203040E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841616 0.000580244 0.002526570 2 6 0.001037004 -0.000456252 0.001072859 3 6 0.003740582 -0.001224290 -0.008413377 4 6 0.003731631 -0.001056288 -0.007131505 5 6 0.001878478 0.000066656 0.001761616 6 6 0.000068544 -0.000295417 0.002926530 7 1 -0.000156775 -0.000643002 -0.000345753 8 1 -0.000084438 0.000012098 0.000320986 9 1 -0.000113620 -0.000056955 0.000229776 10 6 0.008662745 0.002323285 -0.013337161 11 6 0.005223561 0.000002565 -0.006004476 12 1 0.000074260 0.000004281 0.000328180 13 1 0.000005824 0.000112900 0.000332909 14 1 0.000042436 0.000077130 -0.000305697 15 16 -0.020511070 -0.016385765 0.017142594 16 8 -0.000328502 0.009168148 0.006188308 17 8 -0.002611282 0.007445224 0.003969481 18 1 -0.000443070 0.000304143 -0.000064016 19 1 0.000625310 0.000021296 -0.001197823 ------------------------------------------------------------------- Cartesian Forces: Max 0.020511070 RMS 0.005438195 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 = 0.000003005 at pt 33 Maximum DWI gradient std dev = 0.004160965 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03596 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783356 -1.116200 -0.420606 2 6 0 -1.593486 -1.543667 0.169881 3 6 0 -0.635929 -0.601869 0.585017 4 6 0 -0.920841 0.774136 0.455655 5 6 0 -2.139181 1.196635 -0.094611 6 6 0 -3.059342 0.251789 -0.553402 7 1 0 1.112629 -0.564768 1.873594 8 1 0 -3.498786 -1.850131 -0.790222 9 1 0 -1.387729 -2.607259 0.272164 10 6 0 0.757547 -0.974943 0.914706 11 6 0 0.253833 1.690726 0.640134 12 1 0 -2.348167 2.259803 -0.204421 13 1 0 -3.985042 0.575603 -1.025311 14 1 0 0.048438 2.746387 0.381800 15 16 0 1.843744 -0.235247 -0.494925 16 8 0 1.239338 1.312305 -0.357611 17 8 0 3.198134 -0.608532 -0.122696 18 1 0 0.709679 1.640762 1.643790 19 1 0 0.938536 -2.056266 0.969161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395419 0.000000 3 C 2.426367 1.405787 0.000000 4 C 2.794667 2.430294 1.411134 0.000000 5 C 2.422899 2.806599 2.440549 1.402017 0.000000 6 C 1.401855 2.428073 2.810278 2.421617 1.396395 7 H 4.554792 3.344240 2.172386 2.817484 4.189348 8 H 1.089546 2.155432 3.412535 3.883914 3.408106 9 H 2.156609 1.088129 2.164410 3.418404 3.894716 10 C 3.786952 2.530922 1.479748 2.467182 3.758391 11 C 4.269487 3.754334 2.459818 1.501342 2.551566 12 H 3.410795 3.895643 3.426972 2.163369 1.089064 13 H 2.161461 3.411647 3.898225 3.409107 2.158492 14 H 4.856180 4.598411 3.423517 2.198802 2.722935 15 S 4.710801 3.737443 2.729370 3.092795 4.251379 16 O 4.699326 4.057057 2.840640 2.370105 3.390713 17 O 6.010383 4.890777 3.898839 4.383174 5.634390 18 H 4.905493 4.197328 2.821534 2.195746 3.366792 19 H 4.082604 2.704207 2.177562 3.425222 4.602751 6 7 8 9 10 6 C 0.000000 7 H 4.895142 0.000000 8 H 2.160385 5.478433 0.000000 9 H 3.413211 3.603906 2.481626 0.000000 10 C 4.269526 1.101723 4.667880 2.771196 0.000000 11 C 3.804234 2.710388 5.354039 4.615496 2.726702 12 H 2.158629 4.926810 4.307975 4.983760 4.621848 13 H 1.088336 5.974140 2.485135 4.308142 5.353504 14 H 4.093399 3.784402 5.923209 5.544016 3.825587 15 S 4.927563 2.500598 5.589067 4.081333 1.927182 16 O 4.431893 2.918516 5.712965 4.760365 2.661281 17 O 6.331009 2.887285 6.843676 5.018064 2.677111 18 H 4.578473 2.253784 5.985142 4.932156 2.715836 19 H 4.860899 1.752962 4.777839 2.490161 1.097717 11 12 13 14 15 11 C 0.000000 12 H 2.794195 0.000000 13 H 4.688845 2.487921 0.000000 14 H 1.106049 2.514783 4.791788 0.000000 15 S 2.743273 4.886899 5.908768 3.589138 0.000000 16 O 1.452556 3.713678 5.318148 2.005384 1.667057 17 O 3.812795 6.244636 7.335865 4.629318 1.453365 18 H 1.103457 3.626226 5.504459 1.803403 3.062616 19 H 3.823222 5.550510 5.928429 4.919628 2.505805 16 17 18 19 16 O 0.000000 17 O 2.753486 0.000000 18 H 2.096194 3.791069 0.000000 19 H 3.632916 2.897218 3.765039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809871 0.7263540 0.6064377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6565934083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662653420084E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664886 0.000302543 0.002707403 2 6 0.000946080 -0.000577154 0.000366397 3 6 0.003415426 -0.000963032 -0.007649487 4 6 0.003406342 -0.000783006 -0.006155805 5 6 0.001449414 0.000017201 0.001124239 6 6 -0.000018048 -0.000093424 0.002885796 7 1 -0.000112065 -0.000597738 -0.000285780 8 1 -0.000140049 0.000021089 0.000405110 9 1 -0.000085757 -0.000055188 0.000210462 10 6 0.005370666 0.000184851 -0.009294022 11 6 0.002209363 0.001304209 -0.003293626 12 1 0.000036297 0.000003233 0.000314983 13 1 -0.000051962 0.000068927 0.000389563 14 1 -0.000059176 0.000117642 -0.000192394 15 16 -0.016479290 -0.013369446 0.011776825 16 8 0.003379540 0.006716805 0.003577685 17 8 -0.002642712 0.007572812 0.004039823 18 1 -0.000328320 0.000251117 -0.000039915 19 1 0.000369138 -0.000121442 -0.000887258 ------------------------------------------------------------------- Cartesian Forces: Max 0.016479290 RMS 0.004221787 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 = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003464467 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30413 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784612 -1.115814 -0.415599 2 6 0 -1.591873 -1.544785 0.169947 3 6 0 -0.630298 -0.603412 0.571987 4 6 0 -0.914963 0.772907 0.445183 5 6 0 -2.136806 1.196651 -0.093057 6 6 0 -3.059540 0.251647 -0.548151 7 1 0 1.110393 -0.576975 1.869495 8 1 0 -3.502442 -1.849677 -0.780683 9 1 0 -1.389241 -2.608548 0.276148 10 6 0 0.764843 -0.976303 0.900915 11 6 0 0.256747 1.693449 0.635150 12 1 0 -2.347688 2.259931 -0.198087 13 1 0 -3.986809 0.576730 -1.016261 14 1 0 0.047038 2.749023 0.377816 15 16 0 1.833742 -0.243393 -0.488568 16 8 0 1.245298 1.320332 -0.353392 17 8 0 3.194667 -0.598097 -0.117088 18 1 0 0.703512 1.645901 1.643404 19 1 0 0.943778 -2.059839 0.953001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396248 0.000000 3 C 2.424655 1.404437 0.000000 4 C 2.793528 2.430156 1.411158 0.000000 5 C 2.423052 2.807418 2.439688 1.400773 0.000000 6 C 1.401109 2.428350 2.808390 2.420256 1.396990 7 H 4.547864 3.335770 2.171228 2.820090 4.188277 8 H 1.089550 2.155674 3.410586 3.882749 3.408504 9 H 2.157273 1.088085 2.164274 3.418734 3.895472 10 C 3.788312 2.532113 1.481101 2.467625 3.758893 11 C 4.271522 3.757655 2.463009 1.502128 2.550723 12 H 3.410845 3.896482 3.426539 2.162808 1.089066 13 H 2.161198 3.412277 3.896336 3.407425 2.158499 14 H 4.856410 4.600655 3.425684 2.198868 2.720433 15 S 4.700600 3.723184 2.706637 3.075733 4.242100 16 O 4.709443 4.065995 2.841650 2.367303 3.394363 17 O 6.009070 4.887696 3.886542 4.368622 5.625505 18 H 4.902405 4.197659 2.826021 2.194838 3.359246 19 H 4.082296 2.703327 2.178087 3.425966 4.603147 6 7 8 9 10 6 C 0.000000 7 H 4.890805 0.000000 8 H 2.160045 5.470051 0.000000 9 H 3.413222 3.593635 2.481611 0.000000 10 C 4.270078 1.103184 4.669076 2.773921 0.000000 11 C 3.804833 2.721607 5.356288 4.620101 2.730635 12 H 2.159278 4.927601 4.308334 4.984536 4.622647 13 H 1.088408 5.969932 2.485470 4.308558 5.354033 14 H 4.092081 3.797117 5.923594 5.547684 3.829743 15 S 4.918621 2.488970 5.580353 4.070180 1.900096 16 O 4.439781 2.925611 5.724732 4.772128 2.660573 17 O 6.326373 2.879437 6.845296 5.020832 2.661468 18 H 4.572463 2.271089 5.982082 4.934504 2.725986 19 H 4.860348 1.751174 4.776892 2.490419 1.099446 11 12 13 14 15 11 C 0.000000 12 H 2.792537 0.000000 13 H 4.688495 2.487828 0.000000 14 H 1.106542 2.511093 4.788969 0.000000 15 S 2.738798 4.882147 5.901684 3.591307 0.000000 16 O 1.446950 3.717057 5.326094 2.002911 1.676238 17 O 3.801108 6.236392 7.332280 4.621225 1.454623 18 H 1.103828 3.616344 5.496913 1.802651 3.064662 19 H 3.828866 5.551500 5.927915 4.925458 2.483875 16 17 18 19 16 O 0.000000 17 O 2.745223 0.000000 18 H 2.094449 3.786913 0.000000 19 H 3.636362 2.889339 3.777154 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871882 0.7290250 0.6070911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8338708558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679948207618E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700897 0.000108750 0.002694489 2 6 0.000793907 -0.000597611 -0.000240021 3 6 0.002643853 -0.000759790 -0.006459357 4 6 0.002951551 -0.000534195 -0.005236184 5 6 0.001158894 -0.000015860 0.000603752 6 6 -0.000192629 -0.000045159 0.002800113 7 1 -0.000123338 -0.000548872 -0.000181360 8 1 -0.000181083 0.000023261 0.000454189 9 1 -0.000051768 -0.000047864 0.000147656 10 6 0.002656811 -0.001481003 -0.005701961 11 6 0.001186824 0.001512476 -0.002295938 12 1 0.000018152 -0.000002528 0.000259741 13 1 -0.000099048 0.000036884 0.000429440 14 1 -0.000058090 0.000108814 -0.000178019 15 16 -0.012351792 -0.010205240 0.006822800 16 8 0.004897568 0.004985398 0.002729787 17 8 -0.002429667 0.007466585 0.003988357 18 1 -0.000258240 0.000214287 -0.000038474 19 1 0.000138990 -0.000218334 -0.000599011 ------------------------------------------------------------------- Cartesian Forces: Max 0.012351792 RMS 0.003226577 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 = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003490558 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57235 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786504 -1.115687 -0.409498 2 6 0 -1.590329 -1.546183 0.168829 3 6 0 -0.625150 -0.605006 0.558587 4 6 0 -0.908627 0.771826 0.433950 5 6 0 -2.134352 1.196602 -0.092174 6 6 0 -3.060270 0.251510 -0.541717 7 1 0 1.106962 -0.590996 1.866701 8 1 0 -3.508072 -1.849157 -0.767999 9 1 0 -1.390312 -2.609997 0.279023 10 6 0 0.768771 -0.980952 0.890631 11 6 0 0.259190 1.696640 0.630208 12 1 0 -2.347284 2.259972 -0.192087 13 1 0 -3.990203 0.577543 -1.004024 14 1 0 0.045993 2.751726 0.372483 15 16 0 1.824490 -0.251060 -0.484290 16 8 0 1.254386 1.327808 -0.348855 17 8 0 3.190850 -0.585272 -0.110225 18 1 0 0.697229 1.651409 1.642705 19 1 0 0.945099 -2.066357 0.939542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422692 1.403316 0.000000 4 C 2.792943 2.430673 1.411226 0.000000 5 C 2.423361 2.808372 2.438642 1.399872 0.000000 6 C 1.400592 2.428436 2.806083 2.419136 1.397359 7 H 4.540425 3.327241 2.170615 2.823590 4.187937 8 H 1.089569 2.155731 3.408663 3.882183 3.408885 9 H 2.157864 1.088049 2.164167 3.419466 3.896355 10 C 3.787938 2.530975 1.481420 2.468695 3.759757 11 C 4.273923 3.761580 2.466730 1.502529 2.549689 12 H 3.411049 3.897442 3.425982 2.162460 1.089072 13 H 2.160875 3.412505 3.894068 3.406116 2.158447 14 H 4.857100 4.603373 3.428224 2.198882 2.718128 15 S 4.691955 3.710107 2.685815 3.059312 4.233427 16 O 4.722620 4.076791 2.844622 2.366543 3.400977 17 O 6.008300 4.884761 3.874217 4.352419 5.615441 18 H 4.899464 4.198788 2.831149 2.193975 3.351791 19 H 4.080263 2.700551 2.178613 3.427420 4.603733 6 7 8 9 10 6 C 0.000000 7 H 4.886320 0.000000 8 H 2.159753 5.461058 0.000000 9 H 3.413297 3.582383 2.481943 0.000000 10 C 4.269911 1.104152 4.668642 2.772993 0.000000 11 C 3.805341 2.735125 5.359096 4.625074 2.738063 12 H 2.159747 4.929345 4.308601 4.985413 4.624464 13 H 1.088486 5.965538 2.485363 4.308835 5.354107 14 H 4.090930 3.812104 5.924542 5.551557 3.837157 15 S 4.910881 2.481443 5.574102 4.059825 1.880875 16 O 4.451053 2.934661 5.740191 4.784869 2.665056 17 O 6.321621 2.872431 6.848768 5.023750 2.650423 18 H 4.566203 2.290510 5.979131 4.937310 2.738623 19 H 4.858973 1.750004 4.774265 2.487162 1.100722 11 12 13 14 15 11 C 0.000000 12 H 2.790558 0.000000 13 H 4.688330 2.487769 0.000000 14 H 1.106835 2.507655 4.786724 0.000000 15 S 2.736020 4.877946 5.896386 3.593582 0.000000 16 O 1.443958 3.723644 5.338339 2.002019 1.684099 17 O 3.788139 6.226800 7.329294 4.610715 1.455528 18 H 1.104117 3.606365 5.489115 1.802296 3.068259 19 H 3.837487 5.553151 5.926624 4.933951 2.468993 16 17 18 19 16 O 0.000000 17 O 2.732529 0.000000 18 H 2.093192 3.780695 0.000000 19 H 3.643622 2.887736 3.791789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918384 0.7313734 0.6075397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9593922855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693605731389E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895491 -0.000013350 0.002518550 2 6 0.000515905 -0.000561576 -0.000663736 3 6 0.001756077 -0.000648805 -0.005057859 4 6 0.002456068 -0.000382401 -0.004414422 5 6 0.000964326 -0.000049669 0.000187570 6 6 -0.000416994 -0.000039229 0.002699530 7 1 -0.000140093 -0.000481574 -0.000098656 8 1 -0.000203865 0.000025147 0.000454750 9 1 -0.000026810 -0.000042117 0.000060426 10 6 0.000876545 -0.002326210 -0.003247366 11 6 0.000968516 0.001191802 -0.001982763 12 1 0.000021554 -0.000007934 0.000174685 13 1 -0.000128860 0.000022891 0.000449029 14 1 -0.000017876 0.000075049 -0.000199318 15 16 -0.008762932 -0.007419693 0.003293570 16 8 0.005299890 0.003592427 0.002499472 17 8 -0.002040818 0.007137800 0.003764680 18 1 -0.000212127 0.000177587 -0.000048278 19 1 -0.000013016 -0.000250146 -0.000389863 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762932 RMS 0.002494507 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003271375 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84060 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789474 -1.115764 -0.402648 2 6 0 -1.589337 -1.547756 0.166581 3 6 0 -0.621195 -0.606770 0.546029 4 6 0 -0.902255 0.770766 0.422386 5 6 0 -2.131821 1.196445 -0.092137 6 6 0 -3.061827 0.251389 -0.534139 7 1 0 1.102426 -0.605786 1.864980 8 1 0 -3.515645 -1.848545 -0.753220 9 1 0 -1.391078 -2.611580 0.279635 10 6 0 0.769792 -0.987912 0.883312 11 6 0 0.261863 1.699388 0.624760 12 1 0 -2.346408 2.259879 -0.187786 13 1 0 -3.995284 0.578371 -0.988804 14 1 0 0.046069 2.753778 0.365260 15 16 0 1.816568 -0.257832 -0.481948 16 8 0 1.265747 1.334269 -0.343687 17 8 0 3.187153 -0.570468 -0.102435 18 1 0 0.690864 1.656850 1.641547 19 1 0 0.943150 -2.074756 0.928572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420847 1.402403 0.000000 4 C 2.793076 2.431679 1.411343 0.000000 5 C 2.423888 2.809246 2.437382 1.399203 0.000000 6 C 1.400205 2.428201 2.803549 2.418355 1.397643 7 H 4.533112 3.319255 2.170369 2.827493 4.187922 8 H 1.089583 2.155729 3.407036 3.882350 3.409393 9 H 2.158353 1.088030 2.164012 3.420466 3.897174 10 C 3.786610 2.528363 1.481173 2.470049 3.760621 11 C 4.276833 3.765742 2.470699 1.502818 2.548846 12 H 3.411369 3.898310 3.425277 2.162254 1.089077 13 H 2.160474 3.412318 3.891625 3.405187 2.158360 14 H 4.858327 4.606215 3.430918 2.198844 2.716193 15 S 4.685932 3.699281 2.668554 3.044311 4.225713 16 O 4.738245 4.088759 2.849523 2.367412 3.409655 17 O 6.008956 4.882860 3.863333 4.335621 5.604781 18 H 4.896823 4.200517 2.836482 2.193063 3.344426 19 H 4.077290 2.696636 2.179105 3.429102 4.604134 6 7 8 9 10 6 C 0.000000 7 H 4.881754 0.000000 8 H 2.159553 5.452155 0.000000 9 H 3.413242 3.571287 2.482498 0.000000 10 C 4.269232 1.104689 4.667322 2.769491 0.000000 11 C 3.806134 2.749276 5.362482 4.629878 2.747075 12 H 2.160050 4.931565 4.308826 4.986206 4.626673 13 H 1.088567 5.960952 2.485050 4.308899 5.353878 14 H 4.090218 3.827756 5.926059 5.555158 3.846088 15 S 4.905177 2.477729 5.571036 4.050819 1.868874 16 O 4.465064 2.944265 5.758449 4.797601 2.672831 17 O 6.317560 2.866715 6.854524 5.027158 2.643784 18 H 4.559783 2.310590 5.976405 4.940524 2.752438 19 H 4.856986 1.749315 4.770790 2.481515 1.101513 11 12 13 14 15 11 C 0.000000 12 H 2.788809 0.000000 13 H 4.688663 2.487547 0.000000 14 H 1.107088 2.504743 4.785229 0.000000 15 S 2.733609 4.873989 5.893535 3.594749 0.000000 16 O 1.441869 3.732121 5.354064 2.001306 1.690357 17 O 3.773378 6.215983 7.327543 4.597364 1.456117 18 H 1.104404 3.596543 5.481044 1.802199 3.072857 19 H 3.847157 5.554863 5.924824 4.943361 2.460415 16 17 18 19 16 O 0.000000 17 O 2.716252 0.000000 18 H 2.091818 3.772781 0.000000 19 H 3.652967 2.891611 3.807475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958673 0.7331982 0.6077180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0407600314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704725946596E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001132212 -0.000058260 0.002267420 2 6 0.000163230 -0.000501437 -0.000869750 3 6 0.001018132 -0.000612456 -0.003788642 4 6 0.001970997 -0.000342330 -0.003684057 5 6 0.000810729 -0.000091322 -0.000131505 6 6 -0.000645746 -0.000008138 0.002575633 7 1 -0.000137520 -0.000400228 -0.000059535 8 1 -0.000210952 0.000029443 0.000418504 9 1 -0.000020134 -0.000040021 -0.000018354 10 6 -0.000022740 -0.002432395 -0.001974578 11 6 0.000908507 0.000749407 -0.001822985 12 1 0.000037276 -0.000009660 0.000084521 13 1 -0.000142486 0.000023329 0.000448105 14 1 0.000018025 0.000036887 -0.000212473 15 16 -0.005953785 -0.005312168 0.001360390 16 8 0.005155785 0.002451817 0.002322581 17 8 -0.001557828 0.006613045 0.003412940 18 1 -0.000178100 0.000137783 -0.000059134 19 1 -0.000081177 -0.000233297 -0.000269078 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613045 RMS 0.001987875 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176797 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10915 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793780 -1.115889 -0.395303 2 6 0 -1.589322 -1.549418 0.163530 3 6 0 -0.618602 -0.608838 0.534764 4 6 0 -0.896211 0.769512 0.410862 5 6 0 -2.129284 1.196137 -0.092998 6 6 0 -3.064422 0.251410 -0.525551 7 1 0 1.097317 -0.620321 1.863500 8 1 0 -3.524953 -1.847705 -0.737397 9 1 0 -1.392054 -2.613302 0.277735 10 6 0 0.768975 -0.995845 0.877519 11 6 0 0.264800 1.701237 0.618768 12 1 0 -2.344634 2.259668 -0.185996 13 1 0 -4.001932 0.579590 -0.971116 14 1 0 0.047236 2.754821 0.356425 15 16 0 1.810248 -0.263653 -0.480864 16 8 0 1.278534 1.339433 -0.338043 17 8 0 3.184037 -0.554284 -0.094073 18 1 0 0.684461 1.661764 1.639897 19 1 0 0.939351 -2.083768 0.918981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.419406 1.401715 0.000000 4 C 2.793816 2.432902 1.411476 0.000000 5 C 2.424543 2.809883 2.436017 1.398697 0.000000 6 C 1.399900 2.427702 2.801130 2.417941 1.397889 7 H 4.526413 3.312272 2.170264 2.831244 4.187882 8 H 1.089585 2.155762 3.405886 3.883118 3.410002 9 H 2.158717 1.088029 2.163832 3.421551 3.897791 10 C 3.785196 2.525428 1.480751 2.471254 3.761196 11 C 4.280123 3.769850 2.474651 1.503091 2.548210 12 H 3.411734 3.898949 3.424472 2.162114 1.089092 13 H 2.160056 3.411859 3.889339 3.404620 2.158247 14 H 4.859924 4.608904 3.433561 2.198751 2.714537 15 S 4.683023 3.691275 2.655176 3.031093 4.219163 16 O 4.755589 4.101418 2.855989 2.369637 3.419620 17 O 6.011692 4.882787 3.854669 4.319238 5.594226 18 H 4.894441 4.202551 2.841640 2.192068 3.337198 19 H 4.074358 2.692661 2.179509 3.430550 4.604172 6 7 8 9 10 6 C 0.000000 7 H 4.877248 0.000000 8 H 2.159456 5.443942 0.000000 9 H 3.413013 3.561403 2.483120 0.000000 10 C 4.268394 1.104982 4.665987 2.765132 0.000000 11 C 3.807254 2.762620 5.366227 4.634297 2.755974 12 H 2.160206 4.933741 4.309026 4.986812 4.628606 13 H 1.088648 5.956271 2.484732 4.308787 5.353597 14 H 4.089909 3.842593 5.927918 5.558281 3.854859 15 S 4.902009 2.476191 5.571301 4.043644 1.861600 16 O 4.481096 2.953009 5.778478 4.809920 2.681559 17 O 6.314948 2.861967 6.862751 5.031740 2.640358 18 H 4.553282 2.329883 5.973864 4.944045 2.766088 19 H 4.854887 1.748927 4.767527 2.475288 1.101964 11 12 13 14 15 11 C 0.000000 12 H 2.787228 0.000000 13 H 4.689438 2.487109 0.000000 14 H 1.107338 2.502087 4.784323 0.000000 15 S 2.731005 4.870025 5.893457 3.594502 0.000000 16 O 1.440154 3.741296 5.372286 2.000425 1.694993 17 O 3.757321 6.204272 7.327553 4.581773 1.456493 18 H 1.104707 3.587031 5.472729 1.802257 3.077702 19 H 3.856346 5.556165 5.923024 4.952199 2.455778 16 17 18 19 16 O 0.000000 17 O 2.697523 0.000000 18 H 2.090231 3.763695 0.000000 19 H 3.662439 2.899003 3.822786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003132 0.7343924 0.6075836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0894002383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714003953621E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320204 -0.000036246 0.002022551 2 6 -0.000172158 -0.000431493 -0.000896288 3 6 0.000508591 -0.000609458 -0.002849281 4 6 0.001527654 -0.000365186 -0.003054189 5 6 0.000662027 -0.000127188 -0.000346839 6 6 -0.000833023 0.000055619 0.002410442 7 1 -0.000122920 -0.000321508 -0.000050099 8 1 -0.000208389 0.000034941 0.000369978 9 1 -0.000029247 -0.000037969 -0.000067606 10 6 -0.000367705 -0.002160086 -0.001443198 11 6 0.000814984 0.000365540 -0.001664396 12 1 0.000052529 -0.000008871 0.000011360 13 1 -0.000143658 0.000030302 0.000429248 14 1 0.000036197 0.000005365 -0.000207381 15 16 -0.003783254 -0.003819621 0.000510353 16 8 0.004678239 0.001584362 0.002082367 17 8 -0.001051912 0.005938520 0.003017832 18 1 -0.000152074 0.000099922 -0.000066724 19 1 -0.000095677 -0.000196946 -0.000208130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938520 RMS 0.001616789 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644566 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.37797 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799502 -1.115869 -0.387490 2 6 0 -1.590516 -1.551099 0.160058 3 6 0 -0.617182 -0.611293 0.524505 4 6 0 -0.890721 0.767901 0.399509 5 6 0 -2.126865 1.195692 -0.094671 6 6 0 -3.068144 0.251723 -0.516118 7 1 0 1.091942 -0.634172 1.861611 8 1 0 -3.535858 -1.846478 -0.720915 9 1 0 -1.393842 -2.615147 0.273883 10 6 0 0.767217 -1.003906 0.872028 11 6 0 0.267772 1.702083 0.612350 12 1 0 -2.341900 2.259398 -0.186740 13 1 0 -4.009961 0.581450 -0.951517 14 1 0 0.049071 2.754811 0.346519 15 16 0 1.805696 -0.268627 -0.480398 16 8 0 1.291923 1.343305 -0.332175 17 8 0 3.181872 -0.537291 -0.085321 18 1 0 0.677948 1.665890 1.637786 19 1 0 0.934837 -2.092657 0.909681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.418440 1.401227 0.000000 4 C 2.794889 2.434093 1.411602 0.000000 5 C 2.425180 2.810234 2.434690 1.398310 0.000000 6 C 1.399650 2.427090 2.799090 2.417847 1.398106 7 H 4.520379 3.306300 2.170134 2.834519 4.187620 8 H 1.089579 2.155857 3.405206 3.884209 3.410607 9 H 2.158965 1.088042 2.163665 3.422561 3.898159 10 C 3.784232 2.522941 1.480365 2.472111 3.761443 11 C 4.283539 3.773725 2.478420 1.503365 2.547666 12 H 3.412057 3.899325 3.423651 2.161984 1.089123 13 H 2.159683 3.411316 3.887445 3.404364 2.158131 14 H 4.861615 4.611277 3.436019 2.198597 2.712969 15 S 4.683407 3.686350 2.645295 3.019817 4.214030 16 O 4.773925 4.114405 2.863396 2.372844 3.430205 17 O 6.016884 4.885049 3.848399 4.304021 5.584443 18 H 4.892094 4.204596 2.846457 2.190989 3.330085 19 H 4.072107 2.689354 2.179808 3.431577 4.603909 6 7 8 9 10 6 C 0.000000 7 H 4.872855 0.000000 8 H 2.159432 5.436512 0.000000 9 H 3.412672 3.553064 2.483688 0.000000 10 C 4.267734 1.105181 4.665175 2.761169 0.000000 11 C 3.808586 2.774526 5.370055 4.638318 2.763920 12 H 2.160251 4.935560 4.309188 4.987201 4.629984 13 H 1.088720 5.951541 2.484509 4.308586 5.353513 14 H 4.089819 3.855942 5.929839 5.560910 3.862622 15 S 4.901668 2.475495 5.574913 4.038829 1.856913 16 O 4.498396 2.960254 5.799423 4.821824 2.689762 17 O 6.314335 2.857925 6.873561 5.038221 2.639091 18 H 4.546688 2.347716 5.971295 4.947708 2.778878 19 H 4.853130 1.748723 4.765140 2.469814 1.102222 11 12 13 14 15 11 C 0.000000 12 H 2.785594 0.000000 13 H 4.690469 2.486528 0.000000 14 H 1.107580 2.499308 4.783736 0.000000 15 S 2.728187 4.866179 5.896308 3.593147 0.000000 16 O 1.438656 3.750339 5.392029 1.999414 1.698311 17 O 3.740790 6.192237 7.329688 4.564960 1.456752 18 H 1.105022 3.577796 5.464155 1.802389 3.082349 19 H 3.864380 5.556934 5.921649 4.959806 2.453120 16 17 18 19 16 O 0.000000 17 O 2.677589 0.000000 18 H 2.088485 3.754029 0.000000 19 H 3.670906 2.908326 3.837030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058193 0.7349193 0.6071048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1129494941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721816857247E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427855 0.000022660 0.001821031 2 6 -0.000437161 -0.000357318 -0.000813427 3 6 0.000194751 -0.000606559 -0.002234885 4 6 0.001142047 -0.000399177 -0.002536339 5 6 0.000504690 -0.000143546 -0.000460122 6 6 -0.000951016 0.000133030 0.002202076 7 1 -0.000107628 -0.000257081 -0.000052576 8 1 -0.000200429 0.000040619 0.000326603 9 1 -0.000045824 -0.000033756 -0.000086232 10 6 -0.000446984 -0.001798403 -0.001250709 11 6 0.000668502 0.000088233 -0.001484561 12 1 0.000059542 -0.000007879 -0.000034859 13 1 -0.000135660 0.000037803 0.000396688 14 1 0.000039336 -0.000016241 -0.000188975 15 16 -0.002058217 -0.002742083 0.000210781 16 8 0.003997069 0.000965389 0.001789512 17 8 -0.000575508 0.005166344 0.002644353 18 1 -0.000132384 0.000067681 -0.000070004 19 1 -0.000087274 -0.000159717 -0.000178355 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166344 RMS 0.001324697 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004422863 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64688 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806622 -1.115544 -0.379091 2 6 0 -1.592996 -1.552739 0.156491 3 6 0 -0.616653 -0.614145 0.514700 4 6 0 -0.885925 0.765869 0.388298 5 6 0 -2.124740 1.195167 -0.096966 6 6 0 -3.072971 0.252439 -0.506032 7 1 0 1.086325 -0.647430 1.858983 8 1 0 -3.548322 -1.844747 -0.703606 9 1 0 -1.396905 -2.617059 0.268936 10 6 0 0.765050 -1.011784 0.866087 11 6 0 0.270488 1.701998 0.605650 12 1 0 -2.338468 2.259141 -0.189482 13 1 0 -4.019141 0.584056 -0.930568 14 1 0 0.051104 2.753868 0.336062 15 16 0 1.803107 -0.272816 -0.480141 16 8 0 1.305142 1.346012 -0.326358 17 8 0 3.180933 -0.520050 -0.076198 18 1 0 0.671199 1.669107 1.635270 19 1 0 0.930202 -2.101198 0.899850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417897 1.400898 0.000000 4 C 2.796010 2.435082 1.411709 0.000000 5 C 2.425684 2.810334 2.433531 1.398013 0.000000 6 C 1.399441 2.426506 2.797563 2.417975 1.398289 7 H 4.514769 3.301033 2.169871 2.837269 4.187104 8 H 1.089572 2.156000 3.404898 3.885347 3.411111 9 H 2.159118 1.088060 2.163529 3.423383 3.898294 10 C 3.783923 2.521218 1.480099 2.472661 3.761515 11 C 4.286824 3.777251 2.481897 1.503620 2.547089 12 H 3.412275 3.899469 3.422907 2.161845 1.089165 13 H 2.159391 3.410831 3.886053 3.404336 2.158033 14 H 4.863167 4.613261 3.438216 2.198385 2.711339 15 S 4.687216 3.684700 2.638456 3.010639 4.210674 16 O 4.792561 4.127360 2.871044 2.376569 3.440853 17 O 6.024714 4.889886 3.844434 4.290534 5.576071 18 H 4.889496 4.206383 2.850874 2.189844 3.323031 19 H 4.070757 2.686991 2.180007 3.432212 4.603514 6 7 8 9 10 6 C 0.000000 7 H 4.868552 0.000000 8 H 2.159441 5.429584 0.000000 9 H 3.412301 3.546000 2.484130 0.000000 10 C 4.267479 1.105357 4.665077 2.758178 0.000000 11 C 3.809957 2.785004 5.373720 4.641964 2.770747 12 H 2.160220 4.936960 4.309289 4.987386 4.630875 13 H 1.088778 5.946758 2.484405 4.308372 5.353799 14 H 4.089757 3.867790 5.931614 5.563101 3.869210 15 S 4.904355 2.474998 5.581997 4.036913 1.853636 16 O 4.516200 2.966043 5.820599 4.833360 2.696818 17 O 6.316076 2.854564 6.887041 5.047095 2.639355 18 H 4.539926 2.364048 5.968406 4.951277 2.790633 19 H 4.851959 1.748643 4.763824 2.465683 1.102378 11 12 13 14 15 11 C 0.000000 12 H 2.783755 0.000000 13 H 4.691554 2.485917 0.000000 14 H 1.107807 2.496198 4.783234 0.000000 15 S 2.725391 4.862914 5.902176 3.591173 0.000000 16 O 1.437316 3.758781 5.412360 1.998368 1.700653 17 O 3.724662 6.180657 7.334171 4.548003 1.456949 18 H 1.105337 3.568747 5.455286 1.802544 3.086624 19 H 3.871186 5.557284 5.920897 4.966119 2.451391 16 17 18 19 16 O 0.000000 17 O 2.657698 0.000000 18 H 2.086687 3.744369 0.000000 19 H 3.677965 2.918645 3.850082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126171 0.7347699 0.6062534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1139644126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728407500025E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458367 0.000088230 0.001664065 2 6 -0.000618283 -0.000282651 -0.000681561 3 6 0.000017442 -0.000587317 -0.001852189 4 6 0.000818309 -0.000416293 -0.002120932 5 6 0.000342592 -0.000139857 -0.000487596 6 6 -0.000998317 0.000203291 0.001966059 7 1 -0.000095407 -0.000210218 -0.000058130 8 1 -0.000188492 0.000045837 0.000293582 9 1 -0.000062233 -0.000027958 -0.000083816 10 6 -0.000420536 -0.001473203 -0.001191470 11 6 0.000494826 -0.000089558 -0.001294318 12 1 0.000057170 -0.000007435 -0.000055710 13 1 -0.000121867 0.000042980 0.000355463 14 1 0.000033964 -0.000028568 -0.000164068 15 16 -0.000677955 -0.001920438 0.000148713 16 8 0.003231894 0.000541100 0.001465748 17 8 -0.000164913 0.004348691 0.002330634 18 1 -0.000116891 0.000041785 -0.000069621 19 1 -0.000072936 -0.000128416 -0.000164855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348691 RMS 0.001090522 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005363912 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91579 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815035 -1.114821 -0.369969 2 6 0 -1.596720 -1.554274 0.153073 3 6 0 -0.616761 -0.617332 0.504864 4 6 0 -0.881924 0.763445 0.377187 5 6 0 -2.123104 1.194639 -0.099628 6 6 0 -3.078805 0.253612 -0.495493 7 1 0 1.080419 -0.660467 1.855455 8 1 0 -3.562272 -1.842464 -0.685137 9 1 0 -1.401463 -2.618958 0.263683 10 6 0 0.762757 -1.019434 0.859237 11 6 0 0.272692 1.701122 0.598809 12 1 0 -2.334773 2.258958 -0.193448 13 1 0 -4.029208 0.587385 -0.908841 14 1 0 0.052962 2.752180 0.325507 15 16 0 1.802675 -0.276192 -0.479863 16 8 0 1.317500 1.347705 -0.320912 17 8 0 3.181391 -0.503180 -0.066589 18 1 0 0.664155 1.671349 1.632398 19 1 0 0.925689 -2.109410 0.888797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417693 1.400691 0.000000 4 C 2.796971 2.435771 1.411793 0.000000 5 C 2.425996 2.810242 2.432636 1.397787 0.000000 6 C 1.399264 2.426039 2.796591 2.418220 1.398430 7 H 4.509270 3.296068 2.169418 2.839647 4.186446 8 H 1.089568 2.156165 3.404863 3.886330 3.411454 9 H 2.159197 1.088077 2.163431 3.423953 3.898241 10 C 3.784263 2.520288 1.479978 2.473056 3.761613 11 C 4.289770 3.780342 2.484991 1.503826 2.546405 12 H 3.412360 3.899428 3.422317 2.161702 1.089212 13 H 2.159191 3.410479 3.885190 3.404448 2.157965 14 H 4.864442 4.614838 3.440103 2.198124 2.709601 15 S 4.694531 3.686460 2.634337 3.003739 4.209473 16 O 4.810851 4.139906 2.878305 2.380371 3.451109 17 O 6.035170 4.897285 3.842597 4.279229 5.569681 18 H 4.886408 4.207684 2.854845 2.188653 3.316019 19 H 4.070223 2.685518 2.180103 3.432565 4.603135 6 7 8 9 10 6 C 0.000000 7 H 4.864324 0.000000 8 H 2.159454 5.422758 0.000000 9 H 3.411962 3.539656 2.484411 0.000000 10 C 4.267732 1.105539 4.665656 2.756267 0.000000 11 C 3.811210 2.794402 5.377032 4.645234 2.776583 12 H 2.160146 4.938075 4.309313 4.987395 4.631489 13 H 1.088819 5.941949 2.484399 4.308189 5.354521 14 H 4.089603 3.878475 5.933134 5.564917 3.874758 15 S 4.910171 2.474475 5.592674 4.038306 1.851223 16 O 4.533764 2.970780 5.841405 4.844474 2.702561 17 O 6.320344 2.851855 6.903136 5.058473 2.640732 18 H 4.532952 2.379159 5.964943 4.954483 2.801395 19 H 4.851402 1.748657 4.763436 2.462934 1.102482 11 12 13 14 15 11 C 0.000000 12 H 2.781677 0.000000 13 H 4.692522 2.485368 0.000000 14 H 1.108016 2.492761 4.782684 0.000000 15 S 2.722893 4.860812 5.911061 3.589032 0.000000 16 O 1.436110 3.766394 5.432406 1.997364 1.702263 17 O 3.709748 6.170378 7.341080 4.531906 1.457113 18 H 1.105638 3.559854 5.446148 1.802697 3.090435 19 H 3.876938 5.557382 5.920743 4.971317 2.450106 16 17 18 19 16 O 0.000000 17 O 2.639043 0.000000 18 H 2.084951 3.735186 0.000000 19 H 3.683551 2.929322 3.862056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206777 0.7339570 0.6050141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926239492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733980983038E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425775 0.000140444 0.001536521 2 6 -0.000721412 -0.000211736 -0.000541009 3 6 -0.000076155 -0.000548487 -0.001606302 4 6 0.000555150 -0.000408643 -0.001783946 5 6 0.000188304 -0.000124115 -0.000453545 6 6 -0.000990405 0.000252613 0.001726770 7 1 -0.000085568 -0.000179089 -0.000064355 8 1 -0.000172808 0.000049908 0.000268615 9 1 -0.000073864 -0.000021761 -0.000071183 10 6 -0.000360295 -0.001212882 -0.001183702 11 6 0.000325864 -0.000191343 -0.001110820 12 1 0.000048153 -0.000007195 -0.000058620 13 1 -0.000105936 0.000045071 0.000311013 14 1 0.000025457 -0.000033705 -0.000137875 15 16 0.000389556 -0.001269446 0.000169246 16 8 0.002485859 0.000262915 0.001129874 17 8 0.000156233 0.003539225 0.002097062 18 1 -0.000103073 0.000021758 -0.000066631 19 1 -0.000059286 -0.000103534 -0.000161114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539225 RMS 0.000908965 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006375703 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.18464 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824522 -1.113695 -0.360094 2 6 0 -1.601534 -1.555647 0.149973 3 6 0 -0.617314 -0.620726 0.494728 4 6 0 -0.878785 0.760735 0.366232 5 6 0 -2.122131 1.194168 -0.102369 6 6 0 -3.085482 0.255212 -0.484706 7 1 0 1.074265 -0.673708 1.850926 8 1 0 -3.577455 -1.839677 -0.665380 9 1 0 -1.407456 -2.620758 0.258683 10 6 0 0.760492 -1.026866 0.851191 11 6 0 0.274232 1.699617 0.591956 12 1 0 -2.331275 2.258885 -0.197854 13 1 0 -4.039866 0.591304 -0.886911 14 1 0 0.054413 2.749959 0.315241 15 16 0 1.804488 -0.278678 -0.479465 16 8 0 1.328435 1.348556 -0.316205 17 8 0 3.183252 -0.487349 -0.056297 18 1 0 0.656927 1.672584 1.629189 19 1 0 0.921378 -2.117349 0.875922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417749 1.400580 0.000000 4 C 2.797665 2.436136 1.411847 0.000000 5 C 2.426110 2.810015 2.432045 1.397627 0.000000 6 C 1.399119 2.425722 2.796142 2.418503 1.398522 7 H 4.503637 3.291043 2.168760 2.841892 4.185842 8 H 1.089567 2.156324 3.405015 3.887053 3.411622 9 H 2.159213 1.088092 2.163370 3.424259 3.898048 10 C 3.785113 2.520017 1.479988 2.473446 3.761887 11 C 4.292249 3.782934 2.487629 1.503961 2.545608 12 H 3.412317 3.899251 3.421913 2.161567 1.089256 13 H 2.159077 3.410276 3.884817 3.404630 2.157929 14 H 4.865405 4.616028 3.441649 2.197833 2.707808 15 S 4.705235 3.691589 2.632712 2.999257 4.210679 16 O 4.828215 4.151679 2.884722 2.383920 3.460631 17 O 6.047971 4.906932 3.842618 4.270409 5.565673 18 H 4.882733 4.208349 2.858314 2.187451 3.309130 19 H 4.070236 2.684696 2.180083 3.432745 4.602841 6 7 8 9 10 6 C 0.000000 7 H 4.860202 0.000000 8 H 2.159453 5.415697 0.000000 9 H 3.411686 3.533438 2.484527 0.000000 10 C 4.268473 1.105733 4.666737 2.755278 0.000000 11 C 3.812241 2.803164 5.379868 4.648094 2.781612 12 H 2.160050 4.939160 4.309263 4.987261 4.632027 13 H 1.088841 5.937200 2.484465 4.308051 5.355643 14 H 4.089329 3.888434 5.934377 5.566404 3.879458 15 S 4.919031 2.473863 5.606834 4.043116 1.849421 16 O 4.550435 2.974998 5.861271 4.855002 2.707029 17 O 6.327081 2.849570 6.921483 5.072006 2.642797 18 H 4.525828 2.393413 5.960789 4.957090 2.811234 19 H 4.851317 1.748745 4.763634 2.461274 1.102565 11 12 13 14 15 11 C 0.000000 12 H 2.779432 0.000000 13 H 4.693276 2.484936 0.000000 14 H 1.108201 2.489162 4.782058 0.000000 15 S 2.720897 4.860356 5.922782 3.587055 0.000000 16 O 1.435042 3.773086 5.451402 1.996444 1.703282 17 O 3.696681 6.162130 7.350295 4.517503 1.457259 18 H 1.105910 3.551223 5.436891 1.802836 3.093662 19 H 3.881838 5.557352 5.921006 4.975608 2.449014 16 17 18 19 16 O 0.000000 17 O 2.622679 0.000000 18 H 2.083381 3.726726 0.000000 19 H 3.687731 2.939729 3.873104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297933 0.7325327 0.6034026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0494178844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738736182922E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346418 0.000170863 0.001421564 2 6 -0.000759784 -0.000149191 -0.000415680 3 6 -0.000122921 -0.000494844 -0.001430820 4 6 0.000350392 -0.000379951 -0.001503820 5 6 0.000055396 -0.000104538 -0.000382284 6 6 -0.000946741 0.000276176 0.001507659 7 1 -0.000076669 -0.000159626 -0.000070965 8 1 -0.000154155 0.000052205 0.000247428 9 1 -0.000079103 -0.000015983 -0.000056267 10 6 -0.000296110 -0.001011517 -0.001193514 11 6 0.000185538 -0.000240668 -0.000948125 12 1 0.000036208 -0.000006738 -0.000051491 13 1 -0.000090951 0.000044405 0.000268430 14 1 0.000017079 -0.000033930 -0.000113695 15 16 0.001156765 -0.000754769 0.000197329 16 8 0.001833233 0.000092509 0.000800479 17 8 0.000375528 0.002792157 0.001948526 18 1 -0.000089113 0.000006930 -0.000061891 19 1 -0.000048174 -0.000083489 -0.000162864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792157 RMS 0.000776590 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007327833 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45346 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834730 -1.112235 -0.349600 2 6 0 -1.607168 -1.556819 0.147267 3 6 0 -0.618172 -0.624164 0.484264 4 6 0 -0.876514 0.757891 0.355602 5 6 0 -2.121914 1.193790 -0.104896 6 6 0 -3.092770 0.257143 -0.473847 7 1 0 1.068030 -0.687450 1.845353 8 1 0 -3.593388 -1.836516 -0.644579 9 1 0 -1.414557 -2.622386 0.254218 10 6 0 0.758346 -1.034068 0.841836 11 6 0 0.275095 1.697662 0.585196 12 1 0 -2.328347 2.258924 -0.202032 13 1 0 -4.050809 0.595599 -0.865252 14 1 0 0.055372 2.747422 0.305572 15 16 0 1.808421 -0.280228 -0.478957 16 8 0 1.337607 1.348763 -0.312605 17 8 0 3.186306 -0.473133 -0.045088 18 1 0 0.649805 1.672840 1.625645 19 1 0 0.917298 -2.125032 0.860860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417989 1.400544 0.000000 4 C 2.798087 2.436214 1.411868 0.000000 5 C 2.426054 2.809697 2.431729 1.397528 0.000000 6 C 1.399006 2.425542 2.796124 2.418785 1.398568 7 H 4.497755 3.285725 2.167914 2.844227 4.185484 8 H 1.089567 2.156459 3.405288 3.887507 3.411634 9 H 2.159177 1.088105 2.163340 3.424331 3.897758 10 C 3.786268 2.520189 1.480095 2.473926 3.762386 11 C 4.294226 3.785016 2.489777 1.504024 2.544752 12 H 3.412172 3.898975 3.421681 2.161452 1.089294 13 H 2.159037 3.410201 3.884843 3.404845 2.157918 14 H 4.866096 4.616881 3.442846 2.197532 2.706073 15 S 4.718880 3.699742 2.633333 2.997175 4.214283 16 O 4.844200 4.162402 2.890072 2.387041 3.469214 17 O 6.062513 4.918208 3.844097 4.264093 5.564118 18 H 4.878547 4.208352 2.861249 2.186274 3.302527 19 H 4.070465 2.684215 2.179931 3.432826 4.602616 6 7 8 9 10 6 C 0.000000 7 H 4.856254 0.000000 8 H 2.159439 5.408228 0.000000 9 H 3.411476 3.526887 2.484498 0.000000 10 C 4.269583 1.105937 4.668076 2.754915 0.000000 11 C 3.813028 2.811673 5.382185 4.650515 2.785991 12 H 2.159943 4.940475 4.309154 4.987020 4.632616 13 H 1.088847 5.932631 2.484575 4.307953 5.357045 14 H 4.088982 3.898045 5.935379 5.567600 3.883480 15 S 4.930564 2.473141 5.623967 4.051030 1.848087 16 O 4.565728 2.979198 5.879704 4.864742 2.710380 17 O 6.335924 2.847243 6.941358 5.086926 2.645047 18 H 4.518731 2.407105 5.956020 4.958969 2.820193 19 H 4.851479 1.748882 4.764018 2.460269 1.102647 11 12 13 14 15 11 C 0.000000 12 H 2.777167 0.000000 13 H 4.693803 2.484630 0.000000 14 H 1.108361 2.485640 4.781411 0.000000 15 S 2.719478 4.861773 5.936908 3.585433 0.000000 16 O 1.434124 3.778868 5.468793 1.995625 1.703804 17 O 3.685751 6.156312 7.361433 4.505296 1.457402 18 H 1.106145 3.543062 5.427779 1.802961 3.096161 19 H 3.886053 5.557250 5.921434 4.979164 2.447961 16 17 18 19 16 O 0.000000 17 O 2.609321 0.000000 18 H 2.082045 3.718923 0.000000 19 H 3.690654 2.949222 3.883334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396269 0.7306051 0.6014795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9869263752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742861234139E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237304 0.000180801 0.001308636 2 6 -0.000749300 -0.000098598 -0.000317521 3 6 -0.000144196 -0.000434515 -0.001289410 4 6 0.000200522 -0.000338931 -0.001268386 5 6 -0.000046985 -0.000085688 -0.000293360 6 6 -0.000883561 0.000277231 0.001323518 7 1 -0.000067982 -0.000147378 -0.000077594 8 1 -0.000134369 0.000052334 0.000226905 9 1 -0.000078540 -0.000011115 -0.000043502 10 6 -0.000239170 -0.000857070 -0.001202221 11 6 0.000084974 -0.000256427 -0.000814176 12 1 0.000024356 -0.000005894 -0.000040034 13 1 -0.000078495 0.000041794 0.000231380 14 1 0.000010341 -0.000031302 -0.000093222 15 16 0.001649737 -0.000363967 0.000203350 16 8 0.001310728 -0.000003855 0.000495402 17 8 0.000493502 0.002152718 0.001872733 18 1 -0.000074529 -0.000003422 -0.000056231 19 1 -0.000039728 -0.000066717 -0.000166267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152718 RMS 0.000684854 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008105208 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72229 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845245 -1.110555 -0.338747 2 6 0 -1.613285 -1.557780 0.144931 3 6 0 -0.619230 -0.627499 0.473601 4 6 0 -0.875022 0.755065 0.345486 5 6 0 -2.122432 1.193513 -0.106955 6 6 0 -3.100405 0.259277 -0.463025 7 1 0 1.061942 -0.701797 1.838771 8 1 0 -3.609485 -1.833149 -0.623262 9 1 0 -1.422293 -2.623808 0.250300 10 6 0 0.756359 -1.041013 0.831241 11 6 0 0.275403 1.695429 0.578584 12 1 0 -2.326200 2.259063 -0.205486 13 1 0 -4.061763 0.600047 -0.844137 14 1 0 0.055885 2.744760 0.296663 15 16 0 1.814123 -0.280885 -0.478409 16 8 0 1.344947 1.348517 -0.310382 17 8 0 3.190166 -0.460833 -0.032772 18 1 0 0.643162 1.672225 1.621754 19 1 0 0.913457 -2.132438 0.843590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418345 1.400568 0.000000 4 C 2.798302 2.436085 1.411852 0.000000 5 C 2.425885 2.809322 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796403 2.419055 1.398576 7 H 4.491635 3.280037 2.166922 2.846784 4.185486 8 H 1.089565 2.156562 3.405631 3.887751 3.411536 9 H 2.159098 1.088115 2.163335 3.424229 3.897404 10 C 3.787514 2.520572 1.480252 2.474522 3.763078 11 C 4.295753 3.786631 2.491463 1.504027 2.543914 12 H 3.411963 3.898632 3.421570 2.161364 1.089324 13 H 2.159049 3.410208 3.885142 3.405076 2.157925 14 H 4.866596 4.617467 3.443721 2.197238 2.704504 15 S 4.734720 3.710275 2.635844 2.997249 4.219987 16 O 4.858554 4.171931 2.894350 2.389689 3.476798 17 O 6.077989 4.930316 3.846517 4.259958 5.564716 18 H 4.874055 4.207790 2.863673 2.185160 3.296378 19 H 4.070627 2.683799 2.179647 3.432847 4.602402 6 7 8 9 10 6 C 0.000000 7 H 4.852532 0.000000 8 H 2.159417 5.400351 0.000000 9 H 3.411315 3.519771 2.484363 0.000000 10 C 4.270891 1.106149 4.669438 2.754860 0.000000 11 C 3.813603 2.820180 5.384018 4.652499 2.789851 12 H 2.159830 4.942185 4.309008 4.986704 4.633300 13 H 1.088842 5.928334 2.484710 4.307880 5.358569 14 H 4.088633 3.907558 5.936198 5.568543 3.886967 15 S 4.944148 2.472299 5.643228 4.061365 1.847117 16 O 4.579400 2.983746 5.896379 4.873535 2.712857 17 O 6.346256 2.844306 6.961837 5.102290 2.646988 18 H 4.511876 2.420425 5.950861 4.960130 2.828318 19 H 4.851663 1.749047 4.764265 2.459505 1.102742 11 12 13 14 15 11 C 0.000000 12 H 2.775029 0.000000 13 H 4.694146 2.484429 0.000000 14 H 1.108495 2.482415 4.780819 0.000000 15 S 2.718586 4.864987 5.952800 3.584225 0.000000 16 O 1.433364 3.783836 5.484305 1.994913 1.703910 17 O 3.676828 6.152882 7.373890 4.495339 1.457555 18 H 1.106340 3.535575 5.419086 1.803078 3.097817 19 H 3.889718 5.557087 5.921799 4.982129 2.446861 16 17 18 19 16 O 0.000000 17 O 2.599163 0.000000 18 H 2.080971 3.711418 0.000000 19 H 3.692544 2.957309 3.892822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498007 0.7283272 0.5993432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9101402028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746514414673E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114281 0.000176971 0.001194806 2 6 -0.000706509 -0.000061029 -0.000249559 3 6 -0.000150528 -0.000375136 -0.001166740 4 6 0.000098376 -0.000294328 -0.001071455 5 6 -0.000116886 -0.000068888 -0.000200229 6 6 -0.000811953 0.000263925 0.001177853 7 1 -0.000059542 -0.000138804 -0.000083404 8 1 -0.000115508 0.000050370 0.000205941 9 1 -0.000073936 -0.000007379 -0.000034572 10 6 -0.000192443 -0.000738696 -0.001198909 11 6 0.000023200 -0.000252525 -0.000710328 12 1 0.000014331 -0.000004711 -0.000027482 13 1 -0.000068562 0.000038180 0.000201431 14 1 0.000005624 -0.000027493 -0.000076924 15 16 0.001918726 -0.000086796 0.000186873 16 8 0.000918565 -0.000055863 0.000227494 17 8 0.000524723 0.001644684 0.001844268 18 1 -0.000059873 -0.000010101 -0.000050639 19 1 -0.000033524 -0.000052381 -0.000168423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918726 RMS 0.000621124 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008694777 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99120 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855697 -1.108760 -0.327825 2 6 0 -1.619563 -1.558552 0.142854 3 6 0 -0.620401 -0.630638 0.462905 4 6 0 -0.874151 0.752366 0.336020 5 6 0 -2.123573 1.193334 -0.108368 6 6 0 -3.108148 0.261505 -0.452268 7 1 0 1.056188 -0.716698 1.831293 8 1 0 -3.625233 -1.829712 -0.602018 9 1 0 -1.430201 -2.625024 0.246749 10 6 0 0.754543 -1.047691 0.819611 11 6 0 0.275349 1.693060 0.572115 12 1 0 -2.324870 2.259285 -0.207894 13 1 0 -4.072524 0.604489 -0.823608 14 1 0 0.056074 2.742107 0.288518 15 16 0 1.821127 -0.280791 -0.477894 16 8 0 1.350600 1.347964 -0.309666 17 8 0 3.194388 -0.450401 -0.019252 18 1 0 0.637322 1.670913 1.617497 19 1 0 0.909843 -2.139545 0.824388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418761 1.400636 0.000000 4 C 2.798394 2.435835 1.411804 0.000000 5 C 2.425655 2.808917 2.431616 1.397494 0.000000 6 C 1.398872 2.425420 2.796846 2.419315 1.398556 7 H 4.485349 3.274017 2.165835 2.849597 4.185856 8 H 1.089559 2.156635 3.406003 3.887866 3.411375 9 H 2.158988 1.088124 2.163347 3.424021 3.897015 10 C 3.788690 2.520983 1.480420 2.475219 3.763893 11 C 4.296922 3.787866 2.492763 1.503993 2.543150 12 H 3.411728 3.898251 3.421527 2.161304 1.089347 13 H 2.159095 3.410251 3.885590 3.405319 2.157942 14 H 4.866977 4.617861 3.444334 2.196962 2.703161 15 S 4.751920 3.722412 2.639802 2.999065 4.227323 16 O 4.871217 4.180248 2.897685 2.391895 3.483434 17 O 6.093618 4.942510 3.849361 4.257449 5.566913 18 H 4.869501 4.206844 2.865673 2.184138 3.290780 19 H 4.070554 2.683270 2.179247 3.432825 4.602144 6 7 8 9 10 6 C 0.000000 7 H 4.849044 0.000000 8 H 2.159396 5.392171 0.000000 9 H 3.411184 3.512067 2.484168 0.000000 10 C 4.272242 1.106367 4.670656 2.754860 0.000000 11 C 3.814021 2.828811 5.385448 4.654095 2.793313 12 H 2.159715 4.944322 4.308848 4.986342 4.634074 13 H 1.088831 5.924334 2.484855 4.307817 5.360079 14 H 4.088331 3.917105 5.936885 5.569277 3.890049 15 S 4.959082 2.471334 5.663692 4.073287 1.846418 16 O 4.591423 2.988849 5.911177 4.881299 2.714722 17 O 6.357379 2.840305 6.982074 5.117281 2.648262 18 H 4.505430 2.433484 5.945586 4.960712 2.835696 19 H 4.851715 1.749220 4.764194 2.458691 1.102854 11 12 13 14 15 11 C 0.000000 12 H 2.773115 0.000000 13 H 4.694361 2.484300 0.000000 14 H 1.108606 2.479604 4.780330 0.000000 15 S 2.718094 4.869721 5.969788 3.583394 0.000000 16 O 1.432757 3.788132 5.497924 1.994306 1.703684 17 O 3.669459 6.151438 7.387002 4.487298 1.457726 18 H 1.106498 3.528854 5.410998 1.803188 3.098581 19 H 3.892953 5.556859 5.921959 4.984637 2.445679 16 17 18 19 16 O 0.000000 17 O 2.591913 0.000000 18 H 2.080148 3.703715 0.000000 19 H 3.693652 2.963795 3.901651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599989 0.7258594 0.5971014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8252161946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749812243919E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989606 0.000166582 0.001081763 2 6 -0.000646461 -0.000034947 -0.000208878 3 6 -0.000147370 -0.000321467 -0.001057758 4 6 0.000033483 -0.000252144 -0.000907850 5 6 -0.000158635 -0.000054037 -0.000110961 6 6 -0.000738687 0.000244839 0.001065869 7 1 -0.000051748 -0.000131742 -0.000087599 8 1 -0.000098814 0.000046897 0.000184829 9 1 -0.000067206 -0.000004724 -0.000029496 10 6 -0.000155436 -0.000647571 -0.001179250 11 6 -0.000008046 -0.000238543 -0.000632815 12 1 0.000006710 -0.000003362 -0.000015368 13 1 -0.000060377 0.000034345 0.000178295 14 1 0.000002719 -0.000023615 -0.000064500 15 16 0.002026653 0.000092497 0.000160321 16 8 0.000634097 -0.000085722 0.000001713 17 8 0.000493731 0.001266930 0.001835545 18 1 -0.000045986 -0.000013963 -0.000045936 19 1 -0.000029022 -0.000040252 -0.000167925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026653 RMS 0.000573869 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009181285 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26021 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865825 -1.106918 -0.317075 2 6 0 -1.625761 -1.559164 0.140887 3 6 0 -0.621615 -0.633548 0.452307 4 6 0 -0.873725 0.749847 0.327258 5 6 0 -2.125188 1.193250 -0.109029 6 6 0 -3.115815 0.263764 -0.441550 7 1 0 1.050863 -0.732035 1.823082 8 1 0 -3.640293 -1.826287 -0.581324 9 1 0 -1.437938 -2.626060 0.243297 10 6 0 0.752886 -1.054123 0.807204 11 6 0 0.275120 1.690649 0.565744 12 1 0 -2.324279 2.259584 -0.209080 13 1 0 -4.082970 0.608848 -0.803559 14 1 0 0.056076 2.739535 0.281025 15 16 0 1.828989 -0.280140 -0.477454 16 8 0 1.354807 1.347179 -0.310468 17 8 0 3.198596 -0.441537 -0.004541 18 1 0 0.632497 1.669092 1.612851 19 1 0 0.906429 -2.146357 0.803675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419195 1.400734 0.000000 4 C 2.798429 2.435534 1.411729 0.000000 5 C 2.425407 2.808499 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797352 2.419568 1.398519 7 H 4.478980 3.267757 2.164696 2.852631 4.186536 8 H 1.089550 2.156684 3.406382 3.887916 3.411189 9 H 2.158859 1.088133 2.163371 3.423761 3.896611 10 C 3.789705 2.521310 1.480570 2.475988 3.764768 11 C 4.297824 3.788817 2.493771 1.503938 2.542480 12 H 3.411491 3.897851 3.421507 2.161267 1.089365 13 H 2.159157 3.410298 3.886094 3.405567 2.157964 14 H 4.867282 4.618120 3.444749 2.196708 2.702046 15 S 4.769755 3.735444 2.644771 3.002182 4.235815 16 O 4.882251 4.187402 2.900232 2.393711 3.489217 17 O 6.108815 4.954256 3.852219 4.255970 5.570110 18 H 4.865091 4.205716 2.867371 2.183224 3.285746 19 H 4.070186 2.682549 2.178754 3.432771 4.601815 6 7 8 9 10 6 C 0.000000 7 H 4.845759 0.000000 8 H 2.159381 5.383819 0.000000 9 H 3.411066 3.503881 2.483950 0.000000 10 C 4.273530 1.106589 4.671645 2.754757 0.000000 11 C 3.814326 2.837618 5.386564 4.655375 2.796486 12 H 2.159599 4.946823 4.308689 4.985957 4.634914 13 H 1.088817 5.920596 2.485001 4.307753 5.361486 14 H 4.088086 3.926747 5.937468 5.569840 3.892846 15 S 4.974757 2.470254 5.684577 4.086030 1.845913 16 O 4.601894 2.994586 5.924127 4.888017 2.716201 17 O 6.368690 2.835022 7.001473 5.131375 2.648714 18 H 4.499484 2.446353 5.940440 4.960919 2.842439 19 H 4.851568 1.749388 4.763754 2.457681 1.102980 11 12 13 14 15 11 C 0.000000 12 H 2.771447 0.000000 13 H 4.694490 2.484216 0.000000 14 H 1.108696 2.477226 4.779943 0.000000 15 S 2.717863 4.875639 5.987312 3.582869 0.000000 16 O 1.432286 3.791891 5.509782 1.993796 1.703202 17 O 3.663080 6.151426 7.400199 4.480647 1.457916 18 H 1.106624 3.522874 5.403591 1.803294 3.098463 19 H 3.895867 5.556570 5.921863 4.986803 2.444417 16 17 18 19 16 O 0.000000 17 O 2.587016 0.000000 18 H 2.079547 3.695345 0.000000 19 H 3.694205 2.968780 3.909918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700147 0.7233341 0.5948453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7378159903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752832682015E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871126 0.000154739 0.000972279 2 6 -0.000580495 -0.000017427 -0.000189554 3 6 -0.000138368 -0.000275401 -0.000960710 4 6 -0.000005317 -0.000215158 -0.000771903 5 6 -0.000179222 -0.000040680 -0.000029608 6 6 -0.000667734 0.000225717 0.000979501 7 1 -0.000044948 -0.000125172 -0.000089855 8 1 -0.000084589 0.000042703 0.000164300 9 1 -0.000059826 -0.000002921 -0.000027517 10 6 -0.000126522 -0.000576634 -0.001143865 11 6 -0.000018737 -0.000220609 -0.000575551 12 1 0.000001356 -0.000002030 -0.000004311 13 1 -0.000053242 0.000030783 0.000160681 14 1 0.000001204 -0.000020222 -0.000055269 15 16 0.002031360 0.000194218 0.000135795 16 8 0.000428743 -0.000107039 -0.000183572 17 8 0.000426661 0.001001213 0.001826219 18 1 -0.000033455 -0.000015821 -0.000042435 19 1 -0.000025743 -0.000030260 -0.000164626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031360 RMS 0.000535604 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009660999 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52929 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875480 -1.105058 -0.306668 2 6 0 -1.631724 -1.559648 0.138880 3 6 0 -0.622824 -0.636232 0.441883 4 6 0 -0.873594 0.747521 0.319203 5 6 0 -2.127133 1.193263 -0.108890 6 6 0 -3.123291 0.266035 -0.430823 7 1 0 1.045978 -0.747684 1.814314 8 1 0 -3.654489 -1.822901 -0.561505 9 1 0 -1.445298 -2.626951 0.239676 10 6 0 0.751369 -1.060344 0.794270 11 6 0 0.274866 1.688253 0.559415 12 1 0 -2.324298 2.259966 -0.208963 13 1 0 -4.093039 0.613116 -0.783830 14 1 0 0.056007 2.737072 0.274028 15 16 0 1.837360 -0.279130 -0.477088 16 8 0 1.357806 1.346177 -0.312731 17 8 0 3.202533 -0.433838 0.011265 18 1 0 0.628794 1.666935 1.607802 19 1 0 0.903174 -2.152894 0.781887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419625 1.400852 0.000000 4 C 2.798448 2.435222 1.411634 0.000000 5 C 2.425164 2.808084 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797863 2.419815 1.398472 7 H 4.472595 3.261358 2.163536 2.855827 4.187436 8 H 1.089539 2.156715 3.406753 3.887942 3.411000 9 H 2.158719 1.088141 2.163403 3.423482 3.896207 10 C 3.790527 2.521502 1.480693 2.476806 3.765663 11 C 4.298530 3.789564 2.494573 1.503874 2.541898 12 H 3.411267 3.897449 3.421489 2.161248 1.089378 13 H 2.159226 3.410332 3.886597 3.405815 2.157985 14 H 4.867524 4.618279 3.445021 2.196477 2.701124 15 S 4.787699 3.748825 2.650384 3.006220 4.245081 16 O 4.891758 4.193454 2.902117 2.395177 3.494243 17 O 6.123223 4.965257 3.854835 4.255026 5.573799 18 H 4.860975 4.204582 2.868884 2.182425 3.281239 19 H 4.069538 2.681625 2.178196 3.432695 4.601415 6 7 8 9 10 6 C 0.000000 7 H 4.842630 0.000000 8 H 2.159376 5.375407 0.000000 9 H 3.410952 3.495366 2.483730 0.000000 10 C 4.274707 1.106815 4.672387 2.754483 0.000000 11 C 3.814543 2.846608 5.387438 4.656413 2.799464 12 H 2.159485 4.949583 4.308538 4.985567 4.635802 13 H 1.088802 5.917062 2.485142 4.307682 5.362756 14 H 4.087881 3.936502 5.937950 5.570264 3.895452 15 S 4.990731 2.469079 5.705328 4.099007 1.845541 16 O 4.610952 3.000968 5.935322 4.893699 2.717455 17 O 6.379758 2.828465 7.019709 5.144341 2.648361 18 H 4.494069 2.459080 5.935601 4.960956 2.848668 19 H 4.851217 1.749547 4.762971 2.456429 1.103116 11 12 13 14 15 11 C 0.000000 12 H 2.770003 0.000000 13 H 4.694552 2.484156 0.000000 14 H 1.108768 2.475230 4.779627 0.000000 15 S 2.717778 4.882448 6.004983 3.582578 0.000000 16 O 1.431926 3.795217 5.520056 1.993378 1.702530 17 O 3.657181 6.152313 7.413074 4.474857 1.458123 18 H 1.106723 3.517539 5.396865 1.803394 3.097509 19 H 3.898548 5.556231 5.921523 4.988726 2.443095 16 17 18 19 16 O 0.000000 17 O 2.583882 0.000000 18 H 2.079132 3.685961 0.000000 19 H 3.694371 2.972552 3.917718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797390 0.7208419 0.5926393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6521825682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755626382844E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762881 0.000144103 0.000868535 2 6 -0.000515762 -0.000005653 -0.000185068 3 6 -0.000126316 -0.000236857 -0.000874336 4 6 -0.000027244 -0.000183954 -0.000658117 5 6 -0.000185427 -0.000028514 0.000042282 6 6 -0.000601322 0.000209171 0.000911019 7 1 -0.000039267 -0.000118737 -0.000090312 8 1 -0.000072643 0.000038413 0.000144945 9 1 -0.000052698 -0.000001674 -0.000027685 10 6 -0.000103951 -0.000520405 -0.001096071 11 6 -0.000017220 -0.000202305 -0.000532520 12 1 -0.000002153 -0.000000832 0.000005491 13 1 -0.000046778 0.000027692 0.000147110 14 1 0.000000652 -0.000017465 -0.000048471 15 16 0.001976127 0.000239284 0.000119751 16 8 0.000278318 -0.000126612 -0.000333203 17 8 0.000344386 0.000822942 0.001805740 18 1 -0.000022512 -0.000016372 -0.000040048 19 1 -0.000023310 -0.000022224 -0.000159041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976127 RMS 0.000502459 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010193418 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.79843 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884591 -1.103186 -0.296716 2 6 0 -1.637373 -1.560025 0.136709 3 6 0 -0.623994 -0.638714 0.431676 4 6 0 -0.873647 0.745379 0.311834 5 6 0 -2.129293 1.193377 -0.107939 6 6 0 -3.130507 0.268323 -0.420051 7 1 0 1.041494 -0.763536 1.805151 8 1 0 -3.667758 -1.819552 -0.542763 9 1 0 -1.452183 -2.627724 0.235662 10 6 0 0.749969 -1.066396 0.781023 11 6 0 0.274686 1.685896 0.553077 12 1 0 -2.324794 2.260443 -0.207521 13 1 0 -4.102705 0.617320 -0.764279 14 1 0 0.055954 2.734715 0.267374 15 16 0 1.845995 -0.277934 -0.476769 16 8 0 1.359791 1.344942 -0.316371 17 8 0 3.206052 -0.426903 0.028021 18 1 0 0.626242 1.664574 1.602341 19 1 0 0.900038 -2.159186 0.759404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420039 1.400984 0.000000 4 C 2.798468 2.434920 1.411525 0.000000 5 C 2.424936 2.807678 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798350 2.420053 1.398417 7 H 4.466245 3.254907 2.162374 2.859123 4.188473 8 H 1.089527 2.156733 3.407111 3.887964 3.410819 9 H 2.158572 1.088149 2.163441 3.423204 3.895812 10 C 3.791161 2.521549 1.480787 2.477659 3.766560 11 C 4.299088 3.790163 2.495231 1.503808 2.541383 12 H 3.411060 3.897052 3.421462 2.161244 1.089388 13 H 2.159296 3.410348 3.887076 3.406058 2.158003 14 H 4.867699 4.618357 3.445192 2.196268 2.700350 15 S 4.805404 3.762175 2.656366 3.010900 4.254845 16 O 4.899846 4.198464 2.903424 2.396323 3.498588 17 O 6.136672 4.975393 3.857078 4.254261 5.577606 18 H 4.857248 4.203578 2.870311 2.181741 3.277203 19 H 4.068654 2.680522 2.177594 3.432605 4.600957 6 7 8 9 10 6 C 0.000000 7 H 4.839612 0.000000 8 H 2.159379 5.367021 0.000000 9 H 3.410838 3.486677 2.483517 0.000000 10 C 4.275763 1.107045 4.672897 2.754022 0.000000 11 C 3.814686 2.855766 5.388125 4.657268 2.802314 12 H 2.159371 4.952493 4.308398 4.985181 4.636727 13 H 1.088788 5.913671 2.485275 4.307604 5.363888 14 H 4.087687 3.946366 5.938325 5.570568 3.897940 15 S 5.006714 2.467831 5.725593 4.111818 1.845261 16 O 4.618727 3.007964 5.944873 4.898368 2.718585 17 O 6.390312 2.820784 7.036656 5.156149 2.647321 18 H 4.489182 2.471696 5.931192 4.960996 2.854481 19 H 4.850692 1.749696 4.761906 2.454950 1.103259 11 12 13 14 15 11 C 0.000000 12 H 2.768737 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.108824 2.473544 4.779343 0.000000 15 S 2.717761 4.889921 6.022555 3.582464 0.000000 16 O 1.431657 3.798178 5.528916 1.993042 1.701719 17 O 3.651371 6.153662 7.425366 4.469478 1.458342 18 H 1.106798 3.512730 5.390786 1.803488 3.095777 19 H 3.901063 5.555862 5.920983 4.990475 2.441735 16 17 18 19 16 O 0.000000 17 O 2.581999 0.000000 18 H 2.078873 3.675347 0.000000 19 H 3.694263 2.975470 3.925130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891268 0.7184372 0.5905236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5710592878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758227469917E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666348 0.000135529 0.000771920 2 6 -0.000456052 0.000002467 -0.000189710 3 6 -0.000113127 -0.000204834 -0.000797372 4 6 -0.000038786 -0.000158112 -0.000561953 5 6 -0.000182548 -0.000017422 0.000104462 6 6 -0.000540432 0.000195739 0.000854512 7 1 -0.000034651 -0.000112366 -0.000089333 8 1 -0.000062648 0.000034385 0.000127096 9 1 -0.000046261 -0.000000748 -0.000029144 10 6 -0.000086196 -0.000474823 -0.001040017 11 6 -0.000009214 -0.000185435 -0.000498996 12 1 -0.000004268 0.000000162 0.000014011 13 1 -0.000040850 0.000025081 0.000136326 14 1 0.000000721 -0.000015308 -0.000043421 15 16 0.001889414 0.000246206 0.000113458 16 8 0.000165633 -0.000146896 -0.000452555 17 8 0.000260216 0.000708366 0.001771122 18 1 -0.000013156 -0.000016137 -0.000038521 19 1 -0.000021446 -0.000015855 -0.000151884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889414 RMS 0.000472706 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06759 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893138 -1.101295 -0.287289 2 6 0 -1.642673 -1.560312 0.134285 3 6 0 -0.625106 -0.641021 0.421707 4 6 0 -0.873806 0.743402 0.305121 5 6 0 -2.131578 1.193594 -0.106188 6 6 0 -3.137430 0.270642 -0.409208 7 1 0 1.037352 -0.779503 1.795733 8 1 0 -3.680100 -1.816225 -0.525213 9 1 0 -1.458564 -2.628401 0.231097 10 6 0 0.748668 -1.072313 0.767636 11 6 0 0.274644 1.683585 0.546696 12 1 0 -2.325646 2.261023 -0.204767 13 1 0 -4.111958 0.621496 -0.744808 14 1 0 0.055981 2.732449 0.260943 15 16 0 1.854732 -0.276688 -0.476464 16 8 0 1.360914 1.343440 -0.321289 17 8 0 3.209080 -0.420392 0.045565 18 1 0 0.624826 1.662104 1.596475 19 1 0 0.896985 -2.165261 0.736533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420433 1.401124 0.000000 4 C 2.798492 2.434633 1.411408 0.000000 5 C 2.424724 2.807286 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798807 2.420281 1.398356 7 H 4.459965 3.248478 2.161224 2.862462 4.189575 8 H 1.089514 2.156742 3.407455 3.887985 3.410647 9 H 2.158421 1.088156 2.163484 3.422935 3.895428 10 C 3.791630 2.521466 1.480856 2.478541 3.767456 11 C 4.299527 3.790653 2.495789 1.503742 2.540916 12 H 3.410870 3.896666 3.421427 2.161249 1.089396 13 H 2.159364 3.410346 3.887524 3.406293 2.158016 14 H 4.867798 4.618361 3.445290 2.196079 2.699680 15 S 4.822659 3.775254 2.662527 3.016021 4.264915 16 O 4.906612 4.202482 2.904205 2.397167 3.502317 17 O 6.149105 4.984656 3.858905 4.253440 5.581273 18 H 4.853969 4.202798 2.871723 2.181171 3.273580 19 H 4.067588 2.679278 2.176967 3.432512 4.600466 6 7 8 9 10 6 C 0.000000 7 H 4.836670 0.000000 8 H 2.159389 5.358725 0.000000 9 H 3.410724 3.477946 2.483315 0.000000 10 C 4.276710 1.107275 4.673205 2.753391 0.000000 11 C 3.814762 2.865068 5.388660 4.657986 2.805082 12 H 2.159260 4.955457 4.308268 4.984805 4.637683 13 H 1.088774 5.910375 2.485399 4.307519 5.364901 14 H 4.087477 3.956321 5.938583 5.570768 3.900355 15 S 5.022527 2.466538 5.745164 4.124213 1.845042 16 O 4.625335 3.015520 5.952889 4.902052 2.719644 17 O 6.400198 2.812197 7.052300 5.166878 2.645754 18 H 4.484808 2.484215 5.927285 4.961170 2.859955 19 H 4.850037 1.749838 4.760623 2.453279 1.103404 11 12 13 14 15 11 C 0.000000 12 H 2.767606 0.000000 13 H 4.694495 2.484069 0.000000 14 H 1.108866 2.472100 4.779055 0.000000 15 S 2.717757 4.897893 6.039878 3.582482 0.000000 16 O 1.431460 3.800824 5.536505 1.992784 1.700809 17 O 3.645376 6.155148 7.436922 4.464172 1.458569 18 H 1.106853 3.508342 5.385312 1.803572 3.093324 19 H 3.903455 5.555483 5.920295 4.992097 2.440358 16 17 18 19 16 O 0.000000 17 O 2.580970 0.000000 18 H 2.078748 3.663397 0.000000 19 H 3.693941 2.977883 3.932212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981669 0.7161483 0.5885208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4960183970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760660706728E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581542 0.000129037 0.000683154 2 6 -0.000402786 0.000008259 -0.000199000 3 6 -0.000100056 -0.000178215 -0.000728641 4 6 -0.000044048 -0.000136790 -0.000480015 5 6 -0.000174152 -0.000007454 0.000157262 6 6 -0.000485312 0.000184859 0.000805912 7 1 -0.000030928 -0.000106115 -0.000087308 8 1 -0.000054299 0.000030762 0.000110890 9 1 -0.000040673 0.000000033 -0.000031209 10 6 -0.000072000 -0.000436994 -0.000979635 11 6 0.000001737 -0.000170648 -0.000471706 12 1 -0.000005376 0.000000931 0.000021304 13 1 -0.000035406 0.000022864 0.000127419 14 1 0.000001155 -0.000013654 -0.000039602 15 16 0.001788307 0.000229657 0.000115169 16 8 0.000079563 -0.000168006 -0.000546214 17 8 0.000181057 0.000637794 0.001723667 18 1 -0.000005279 -0.000015476 -0.000037615 19 1 -0.000019963 -0.000010844 -0.000143834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788307 RMS 0.000445609 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011442778 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.33678 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901129 -1.099375 -0.278429 2 6 0 -1.647621 -1.560518 0.131553 3 6 0 -0.626149 -0.643178 0.411988 4 6 0 -0.874019 0.741571 0.299028 5 6 0 -2.133923 1.193917 -0.103666 6 6 0 -3.144042 0.273007 -0.398289 7 1 0 1.033495 -0.795513 1.786171 8 1 0 -3.691549 -1.812905 -0.508912 9 1 0 -1.464454 -2.628999 0.225888 10 6 0 0.747450 -1.078123 0.754240 11 6 0 0.274777 1.681316 0.540252 12 1 0 -2.326756 2.261713 -0.200744 13 1 0 -4.120797 0.625676 -0.725359 14 1 0 0.056129 2.730255 0.254641 15 16 0 1.863465 -0.275489 -0.476137 16 8 0 1.361293 1.341643 -0.327382 17 8 0 3.211589 -0.414041 0.063737 18 1 0 0.624501 1.659592 1.590218 19 1 0 0.893988 -2.171141 0.713511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420810 1.401271 0.000000 4 C 2.798519 2.434362 1.411286 0.000000 5 C 2.424528 2.806908 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799237 2.420497 1.398291 7 H 4.453782 3.242125 2.160094 2.865804 4.190687 8 H 1.089501 2.156742 3.407784 3.888005 3.410484 9 H 2.158267 1.088164 2.163533 3.422675 3.895058 10 C 3.791963 2.521271 1.480908 2.479449 3.768352 11 C 4.299867 3.791060 2.496276 1.503677 2.540477 12 H 3.410696 3.896292 3.421388 2.161261 1.089402 13 H 2.159430 3.410329 3.887944 3.406518 2.158025 14 H 4.867812 4.618294 3.445332 2.195908 2.699082 15 S 4.839342 3.787916 2.668734 3.021442 4.275161 16 O 4.912148 4.205558 2.904498 2.397728 3.505482 17 O 6.160526 4.993088 3.860314 4.252411 5.584626 18 H 4.851165 4.202303 2.873169 2.180711 3.270321 19 H 4.066391 2.677930 2.176328 3.432424 4.599960 6 7 8 9 10 6 C 0.000000 7 H 4.833779 0.000000 8 H 2.159405 5.350564 0.000000 9 H 3.410609 3.469280 2.483121 0.000000 10 C 4.277568 1.107507 4.673347 2.752616 0.000000 11 C 3.814776 2.874483 5.389070 4.658602 2.807795 12 H 2.159150 4.958402 4.308148 4.984440 4.638668 13 H 1.088761 5.907139 2.485514 4.307428 5.365816 14 H 4.087233 3.966342 5.938721 5.570871 3.902726 15 S 5.038058 2.465221 5.763931 4.136048 1.844868 16 O 4.630880 3.023573 5.959475 4.904789 2.720657 17 O 6.409333 2.802926 7.066687 5.176651 2.643820 18 H 4.480926 2.496640 5.923923 4.961566 2.865145 19 H 4.849293 1.749976 4.759180 2.451460 1.103549 11 12 13 14 15 11 C 0.000000 12 H 2.766570 0.000000 13 H 4.694382 2.484033 0.000000 14 H 1.108897 2.470839 4.778741 0.000000 15 S 2.717731 4.906239 6.056864 3.582597 0.000000 16 O 1.431322 3.803192 5.542951 1.992598 1.699830 17 O 3.639018 6.156531 7.447656 4.458696 1.458801 18 H 1.106891 3.504285 5.380403 1.803645 3.090209 19 H 3.905748 5.555110 5.919510 4.993621 2.438984 16 17 18 19 16 O 0.000000 17 O 2.580503 0.000000 18 H 2.078736 3.650085 0.000000 19 H 3.693438 2.980081 3.939004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068618 0.7139880 0.5866424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278421356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762945427589E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507720 0.000124165 0.000602637 2 6 -0.000356208 0.000012519 -0.000209790 3 6 -0.000087717 -0.000155950 -0.000667125 4 6 -0.000045465 -0.000119213 -0.000409902 5 6 -0.000162584 0.000001281 0.000201186 6 6 -0.000435682 0.000175748 0.000762646 7 1 -0.000027918 -0.000100058 -0.000084600 8 1 -0.000047313 0.000027588 0.000096364 9 1 -0.000035923 0.000000755 -0.000033408 10 6 -0.000060451 -0.000404932 -0.000918101 11 6 0.000013590 -0.000157973 -0.000448552 12 1 -0.000005767 0.000001451 0.000027423 13 1 -0.000030441 0.000020945 0.000119774 14 1 0.000001788 -0.000012400 -0.000036641 15 16 0.001682609 0.000200563 0.000122253 16 8 0.000013088 -0.000189049 -0.000617852 17 8 0.000109589 0.000596066 0.001666256 18 1 0.000001250 -0.000014602 -0.000037136 19 1 -0.000018728 -0.000006904 -0.000135430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682609 RMS 0.000420809 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012122093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60598 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908584 -1.097420 -0.270150 2 6 0 -1.652228 -1.560652 0.128490 3 6 0 -0.627119 -0.645208 0.402523 4 6 0 -0.874249 0.739864 0.293520 5 6 0 -2.136276 1.194342 -0.100415 6 6 0 -3.150336 0.275426 -0.387300 7 1 0 1.029872 -0.811515 1.776550 8 1 0 -3.702159 -1.809580 -0.493869 9 1 0 -1.469886 -2.629527 0.219995 10 6 0 0.746304 -1.083847 0.740931 11 6 0 0.275104 1.679085 0.533736 12 1 0 -2.328038 2.262513 -0.195517 13 1 0 -4.129224 0.629880 -0.705911 14 1 0 0.056424 2.728114 0.248400 15 16 0 1.872122 -0.274403 -0.475765 16 8 0 1.361028 1.339529 -0.334535 17 8 0 3.213574 -0.407660 0.082390 18 1 0 0.625203 1.657085 1.583594 19 1 0 0.891027 -2.176846 0.690509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421171 1.401421 0.000000 4 C 2.798545 2.434103 1.411163 0.000000 5 C 2.424343 2.806544 2.431963 1.398015 0.000000 6 C 1.398883 2.425190 2.799645 2.420700 1.398223 7 H 4.447714 3.235888 2.158988 2.869117 4.191772 8 H 1.089488 2.156737 3.408101 3.888023 3.410329 9 H 2.158112 1.088171 2.163584 3.422424 3.894703 10 C 3.792186 2.520988 1.480950 2.480381 3.769254 11 C 4.300126 3.791402 2.496710 1.503613 2.540054 12 H 3.410535 3.895932 3.421347 2.161276 1.089406 13 H 2.159494 3.410303 3.888344 3.406731 2.158028 14 H 4.867738 4.618158 3.445328 2.195752 2.698530 15 S 4.855388 3.800079 2.674900 3.027060 4.285482 16 O 4.916549 4.207749 2.904336 2.398024 3.508137 17 O 6.170970 5.000754 3.861325 4.251081 5.587550 18 H 4.848847 4.202124 2.874681 2.180354 3.267382 19 H 4.065104 2.676510 2.175688 3.432346 4.599460 6 7 8 9 10 6 C 0.000000 7 H 4.830924 0.000000 8 H 2.159425 5.342570 0.000000 9 H 3.410494 3.460755 2.482933 0.000000 10 C 4.278356 1.107737 4.673354 2.751727 0.000000 11 C 3.814735 2.883982 5.389376 4.659138 2.810472 12 H 2.159044 4.961275 4.308035 4.984087 4.639680 13 H 1.088748 5.903940 2.485621 4.307332 5.366655 14 H 4.086943 3.976408 5.938736 5.570884 3.905070 15 S 5.053239 2.463899 5.781843 4.147254 1.844726 16 O 4.635462 3.032052 5.964742 4.906627 2.721629 17 O 6.417676 2.793176 7.079888 5.185598 2.641652 18 H 4.477510 2.508978 5.921121 4.962242 2.870096 19 H 4.848497 1.750112 4.757625 2.449534 1.103691 11 12 13 14 15 11 C 0.000000 12 H 2.765600 0.000000 13 H 4.694216 2.484002 0.000000 14 H 1.108918 2.469718 4.778384 0.000000 15 S 2.717660 4.914857 6.073455 3.582776 0.000000 16 O 1.431232 3.805316 5.548369 1.992479 1.698805 17 O 3.632193 6.157639 7.457519 4.452891 1.459036 18 H 1.106913 3.500487 5.376017 1.803707 3.086488 19 H 3.907959 5.554757 5.918667 4.995063 2.437628 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 2.078822 3.635443 0.000000 19 H 3.692765 2.982289 3.945540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152176 0.7119601 0.5848926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3668104564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765097405608E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443818 0.000120395 0.000530475 2 6 -0.000315901 0.000015717 -0.000220003 3 6 -0.000076429 -0.000137219 -0.000611962 4 6 -0.000044461 -0.000104700 -0.000349912 5 6 -0.000149309 0.000008655 0.000236764 6 6 -0.000391080 0.000167671 0.000723127 7 1 -0.000025451 -0.000094268 -0.000081500 8 1 -0.000041449 0.000024848 0.000083496 9 1 -0.000031927 0.000001467 -0.000035430 10 6 -0.000050857 -0.000377275 -0.000857767 11 6 0.000025171 -0.000147130 -0.000428245 12 1 -0.000005655 0.000001724 0.000032431 13 1 -0.000025940 0.000019236 0.000112999 14 1 0.000002501 -0.000011444 -0.000034297 15 16 0.001577685 0.000166445 0.000132270 16 8 -0.000038186 -0.000208871 -0.000670308 17 8 0.000046204 0.000572176 0.001601876 18 1 0.000006559 -0.000013633 -0.000036943 19 1 -0.000017656 -0.000003791 -0.000127070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601876 RMS 0.000398041 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012814798 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87518 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915536 -1.095426 -0.262445 2 6 0 -1.656515 -1.560719 0.125093 3 6 0 -0.628012 -0.647129 0.393312 4 6 0 -0.874469 0.738265 0.288555 5 6 0 -2.138597 1.194861 -0.096488 6 6 0 -3.156311 0.277900 -0.376254 7 1 0 1.026443 -0.827471 1.766929 8 1 0 -3.711991 -1.806243 -0.480055 9 1 0 -1.474903 -2.629993 0.213423 10 6 0 0.745222 -1.089500 0.727773 11 6 0 0.275629 1.676887 0.527143 12 1 0 -2.329423 2.263416 -0.189169 13 1 0 -4.137243 0.634117 -0.686460 14 1 0 0.056881 2.726012 0.242167 15 16 0 1.880658 -0.273463 -0.475328 16 8 0 1.360210 1.337092 -0.342631 17 8 0 3.215038 -0.401123 0.101397 18 1 0 0.626850 1.654620 1.576630 19 1 0 0.888094 -2.182390 0.667642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421519 1.401573 0.000000 4 C 2.798567 2.433854 1.411040 0.000000 5 C 2.424168 2.806194 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800037 2.420890 1.398151 7 H 4.441774 3.229790 2.157908 2.872383 4.192807 8 H 1.089475 2.156725 3.408407 3.888034 3.410178 9 H 2.157955 1.088178 2.163639 3.422182 3.894360 10 C 3.792323 2.520637 1.480988 2.481337 3.770162 11 C 4.300314 3.791691 2.497105 1.503550 2.539637 12 H 3.410384 3.895584 3.421309 2.161295 1.089410 13 H 2.159555 3.410269 3.888728 3.406933 2.158028 14 H 4.867575 4.617954 3.445288 2.195610 2.698006 15 S 4.870772 3.811710 2.680968 3.032794 4.295801 16 O 4.919916 4.209122 2.903752 2.398079 3.510338 17 O 6.180483 5.007720 3.861964 4.249388 5.589967 18 H 4.847004 4.202276 2.876277 2.180093 3.264721 19 H 4.063761 2.675046 2.175054 3.432282 4.598976 6 7 8 9 10 6 C 0.000000 7 H 4.828096 0.000000 8 H 2.159446 5.334762 0.000000 9 H 3.410380 3.452420 2.482747 0.000000 10 C 4.279090 1.107967 4.673255 2.750751 0.000000 11 C 3.814644 2.893544 5.389597 4.659614 2.813124 12 H 2.158939 4.964044 4.307927 4.983747 4.640718 13 H 1.088736 5.900764 2.485720 4.307233 5.367436 14 H 4.086600 3.986501 5.938631 5.570815 3.907397 15 S 5.068025 2.462585 5.798893 4.157812 1.844609 16 O 4.639179 3.040884 5.968808 4.907630 2.722558 17 O 6.425209 2.783113 7.091980 5.193839 2.639356 18 H 4.474531 2.521242 5.918874 4.963226 2.874850 19 H 4.847676 1.750251 4.755993 2.447533 1.103829 11 12 13 14 15 11 C 0.000000 12 H 2.764673 0.000000 13 H 4.694001 2.483974 0.000000 14 H 1.108930 2.468702 4.777976 0.000000 15 S 2.717523 4.923659 6.089615 3.582989 0.000000 16 O 1.431183 3.807232 5.552872 1.992424 1.697752 17 O 3.624846 6.158347 7.466490 4.446655 1.459273 18 H 1.106921 3.496888 5.372112 1.803756 3.082219 19 H 3.910099 5.554433 5.917797 4.996434 2.436302 16 17 18 19 16 O 0.000000 17 O 2.580492 0.000000 18 H 2.078991 3.619545 0.000000 19 H 3.691924 2.984663 3.951854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232408 0.7100633 0.5832717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3128872888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767129625708E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388701 0.000117289 0.000466557 2 6 -0.000281180 0.000018127 -0.000228350 3 6 -0.000066276 -0.000121413 -0.000562511 4 6 -0.000041892 -0.000092649 -0.000298781 5 6 -0.000135232 0.000014581 0.000264579 6 6 -0.000351010 0.000160050 0.000686363 7 1 -0.000023399 -0.000088813 -0.000078240 8 1 -0.000036504 0.000022509 0.000072226 9 1 -0.000028586 0.000002182 -0.000037080 10 6 -0.000042785 -0.000353076 -0.000800106 11 6 0.000035766 -0.000137739 -0.000409971 12 1 -0.000005200 0.000001769 0.000036385 13 1 -0.000021872 0.000017668 0.000106843 14 1 0.000003211 -0.000010713 -0.000032414 15 16 0.001476122 0.000132162 0.000143239 16 8 -0.000077090 -0.000226443 -0.000705887 17 8 -0.000009446 0.000558426 0.001533073 18 1 0.000010764 -0.000012622 -0.000036914 19 1 -0.000016688 -0.000001295 -0.000119012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533073 RMS 0.000377013 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013515559 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14440 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922021 -1.093394 -0.255290 2 6 0 -1.660511 -1.560727 0.121379 3 6 0 -0.628830 -0.648960 0.384349 4 6 0 -0.874659 0.736756 0.284085 5 6 0 -2.140857 1.195464 -0.091949 6 6 0 -3.161974 0.280427 -0.365167 7 1 0 1.023175 -0.843363 1.757344 8 1 0 -3.721113 -1.802891 -0.467408 9 1 0 -1.479554 -2.630402 0.206207 10 6 0 0.744196 -1.095095 0.714801 11 6 0 0.276350 1.674718 0.520475 12 1 0 -2.330852 2.264411 -0.181800 13 1 0 -4.144862 0.638390 -0.667015 14 1 0 0.057503 2.723935 0.235899 15 16 0 1.889042 -0.272686 -0.474817 16 8 0 1.358923 1.334336 -0.351544 17 8 0 3.215989 -0.394352 0.120650 18 1 0 0.629346 1.652227 1.569358 19 1 0 0.885181 -2.187787 0.644976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421856 1.401727 0.000000 4 C 2.798582 2.433611 1.410919 0.000000 5 C 2.423998 2.805856 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800420 2.421068 1.398078 7 H 4.435964 3.223842 2.156856 2.875594 4.193781 8 H 1.089463 2.156710 3.408705 3.888040 3.410032 9 H 2.157796 1.088185 2.163696 3.421946 3.894030 10 C 3.792390 2.520233 1.481025 2.482315 3.771079 11 C 4.300445 3.791940 2.497471 1.503488 2.539219 12 H 3.410240 3.895248 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889103 3.407124 2.158025 14 H 4.867322 4.617685 3.445215 2.195479 2.697498 15 S 4.885497 3.822803 2.686898 3.038577 4.306058 16 O 4.922359 4.209754 2.902785 2.397919 3.512141 17 O 6.189116 5.014048 3.862253 4.247296 5.591825 18 H 4.845615 4.202757 2.877971 2.179919 3.262299 19 H 4.062384 2.673556 2.174430 3.432235 4.598516 6 7 8 9 10 6 C 0.000000 7 H 4.825290 0.000000 8 H 2.159469 5.327146 0.000000 9 H 3.410269 3.444298 2.482563 0.000000 10 C 4.279784 1.108194 4.673070 2.749709 0.000000 11 C 3.814509 2.903158 5.389749 4.660046 2.815761 12 H 2.158837 4.966693 4.307824 4.983418 4.641778 13 H 1.088724 5.897603 2.485812 4.307132 5.368173 14 H 4.086201 3.996615 5.938412 5.570669 3.909717 15 S 5.082393 2.461289 5.815103 4.167740 1.844511 16 O 4.642135 3.050002 5.971800 4.907870 2.723439 17 O 6.431933 2.772871 7.103041 5.201477 2.637010 18 H 4.471949 2.533458 5.917158 4.964530 2.879451 19 H 4.846848 1.750395 4.754313 2.445485 1.103960 11 12 13 14 15 11 C 0.000000 12 H 2.763771 0.000000 13 H 4.693743 2.483950 0.000000 14 H 1.108933 2.467768 4.777513 0.000000 15 S 2.717308 4.932568 6.105325 3.583209 0.000000 16 O 1.431168 3.808975 5.556574 1.992427 1.696686 17 O 3.616959 6.158567 7.474564 4.439936 1.459511 18 H 1.106918 3.493437 5.368640 1.803794 3.077462 19 H 3.912177 5.554143 5.916920 4.997741 2.435013 16 17 18 19 16 O 0.000000 17 O 2.580703 0.000000 18 H 2.079230 3.602494 0.000000 19 H 3.690913 2.987306 3.957985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309373 0.7082934 0.5817762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2658226535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769052590070E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341242 0.000114472 0.000410591 2 6 -0.000251348 0.000019937 -0.000234170 3 6 -0.000057252 -0.000108038 -0.000518129 4 6 -0.000038326 -0.000082604 -0.000255526 5 6 -0.000120959 0.000019036 0.000285212 6 6 -0.000314975 0.000152537 0.000651716 7 1 -0.000021672 -0.000083724 -0.000074997 8 1 -0.000032299 0.000020525 0.000062466 9 1 -0.000025793 0.000002895 -0.000038261 10 6 -0.000035888 -0.000331643 -0.000745991 11 6 0.000044972 -0.000129425 -0.000393199 12 1 -0.000004514 0.000001615 0.000039348 13 1 -0.000018202 0.000016197 0.000101150 14 1 0.000003862 -0.000010142 -0.000030891 15 16 0.001379462 0.000100547 0.000154109 16 8 -0.000105602 -0.000241024 -0.000726566 17 8 -0.000058409 0.000549665 0.001461491 18 1 0.000013977 -0.000011591 -0.000036945 19 1 -0.000015793 0.000000764 -0.000111408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461491 RMS 0.000357430 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014238198 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41363 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928080 -1.091326 -0.248646 2 6 0 -1.664242 -1.560680 0.117375 3 6 0 -0.629574 -0.650713 0.375619 4 6 0 -0.874804 0.735322 0.280058 5 6 0 -2.143029 1.196138 -0.086865 6 6 0 -3.167333 0.282999 -0.354051 7 1 0 1.020041 -0.859190 1.747814 8 1 0 -3.729599 -1.799523 -0.455838 9 1 0 -1.483887 -2.630758 0.198405 10 6 0 0.743222 -1.100646 0.702029 11 6 0 0.277254 1.672577 0.513729 12 1 0 -2.332279 2.265483 -0.173522 13 1 0 -4.152094 0.642693 -0.647585 14 1 0 0.058285 2.721874 0.229556 15 16 0 1.897256 -0.272070 -0.474226 16 8 0 1.357249 1.331277 -0.361147 17 8 0 3.216439 -0.387308 0.140059 18 1 0 0.632587 1.649934 1.561806 19 1 0 0.882286 -2.193051 0.622536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422184 1.401880 0.000000 4 C 2.798591 2.433373 1.410802 0.000000 5 C 2.423833 2.805530 2.432139 1.398349 0.000000 6 C 1.398972 2.425011 2.800796 2.421236 1.398002 7 H 4.430281 3.218042 2.155832 2.878752 4.194691 8 H 1.089452 2.156691 3.408994 3.888038 3.409887 9 H 2.157637 1.088191 2.163755 3.421717 3.893711 10 C 3.792403 2.519789 1.481064 2.483313 3.772004 11 C 4.300528 3.792158 2.497817 1.503425 2.538795 12 H 3.410101 3.894923 3.421252 2.161334 1.089415 13 H 2.159672 3.410194 3.889472 3.407305 2.158019 14 H 4.866985 4.617354 3.445117 2.195357 2.696994 15 S 4.899585 3.833377 2.692671 3.044354 4.316200 16 O 4.923993 4.209728 2.901478 2.397575 3.513608 17 O 6.196922 5.019797 3.862212 4.244780 5.593093 18 H 4.844646 4.203552 2.879769 2.179822 3.260076 19 H 4.060990 2.672056 2.173820 3.432203 4.598084 6 7 8 9 10 6 C 0.000000 7 H 4.822503 0.000000 8 H 2.159491 5.319717 0.000000 9 H 3.410159 3.436390 2.482379 0.000000 10 C 4.280446 1.108420 4.672816 2.748617 0.000000 11 C 3.814335 2.912824 5.389844 4.660445 2.818395 12 H 2.158738 4.969222 4.307724 4.983099 4.642857 13 H 1.088712 5.894452 2.485898 4.307030 5.368873 14 H 4.085746 4.006757 5.938086 5.570452 3.912037 15 S 5.096332 2.460016 5.830519 4.177077 1.844427 16 O 4.644436 3.059342 5.973852 4.907431 2.724266 17 O 6.437857 2.762555 7.113149 5.208602 2.634666 18 H 4.469722 2.545668 5.915937 4.966151 2.883947 19 H 4.846025 1.750546 4.752603 2.443409 1.104086 11 12 13 14 15 11 C 0.000000 12 H 2.762882 0.000000 13 H 4.693446 2.483930 0.000000 14 H 1.108930 2.466893 4.776992 0.000000 15 S 2.717004 4.941514 6.120578 3.583409 0.000000 16 O 1.431182 3.810586 5.559591 1.992486 1.695616 17 O 3.608540 6.158239 7.481748 4.432715 1.459750 18 H 1.106906 3.490086 5.365549 1.803821 3.072281 19 H 3.914202 5.553887 5.916048 4.998990 2.433766 16 17 18 19 16 O 0.000000 17 O 2.580955 0.000000 18 H 2.079526 3.584412 0.000000 19 H 3.689730 2.990278 3.963977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383132 0.7066441 0.5804008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2252286149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770874510172E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300350 0.000111621 0.000362094 2 6 -0.000225779 0.000021284 -0.000237193 3 6 -0.000049298 -0.000096648 -0.000478242 4 6 -0.000034172 -0.000074250 -0.000219261 5 6 -0.000106910 0.000022067 0.000299215 6 6 -0.000282499 0.000144982 0.000618768 7 1 -0.000020201 -0.000079001 -0.000071895 8 1 -0.000028690 0.000018848 0.000054110 9 1 -0.000023455 0.000003588 -0.000038941 10 6 -0.000029908 -0.000312438 -0.000695770 11 6 0.000052580 -0.000121869 -0.000377550 12 1 -0.000003685 0.000001294 0.000041403 13 1 -0.000014891 0.000014796 0.000095818 14 1 0.000004420 -0.000009676 -0.000029651 15 16 0.001287970 0.000073032 0.000164114 16 8 -0.000125245 -0.000252115 -0.000734137 17 8 -0.000101236 0.000542496 0.001388375 18 1 0.000016299 -0.000010546 -0.000036932 19 1 -0.000014952 0.000002535 -0.000104323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388375 RMS 0.000338969 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014990151 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68286 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933755 -1.089227 -0.242461 2 6 0 -1.667742 -1.560586 0.113116 3 6 0 -0.630248 -0.652403 0.367103 4 6 0 -0.874890 0.733948 0.276414 5 6 0 -2.145097 1.196868 -0.081307 6 6 0 -3.172403 0.285607 -0.342918 7 1 0 1.017019 -0.874965 1.738339 8 1 0 -3.737521 -1.796140 -0.445233 9 1 0 -1.487952 -2.631065 0.190087 10 6 0 0.742295 -1.106165 0.689453 11 6 0 0.278329 1.670464 0.506904 12 1 0 -2.333663 2.266614 -0.164449 13 1 0 -4.158953 0.647018 -0.628174 14 1 0 0.059216 2.719821 0.223101 15 16 0 1.905292 -0.271604 -0.473555 16 8 0 1.355268 1.327937 -0.371318 17 8 0 3.216397 -0.379976 0.159556 18 1 0 0.636463 1.647765 1.554005 19 1 0 0.879407 -2.198192 0.600313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422505 1.402034 0.000000 4 C 2.798593 2.433139 1.410689 0.000000 5 C 2.423671 2.805213 2.432210 1.398458 0.000000 6 C 1.399004 2.424954 2.801169 2.421394 1.397925 7 H 4.424714 3.212377 2.154834 2.881864 4.195543 8 H 1.089441 2.156670 3.409277 3.888030 3.409744 9 H 2.157478 1.088198 2.163814 3.421492 3.893400 10 C 3.792373 2.519313 1.481108 2.484331 3.772938 11 C 4.300572 3.792352 2.498152 1.503363 2.538361 12 H 3.409966 3.894606 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889837 3.407478 2.158012 14 H 4.866567 4.616965 3.444996 2.195242 2.696487 15 S 4.913073 3.843465 2.698273 3.050082 4.326189 16 O 4.924937 4.209136 2.899877 2.397078 3.514803 17 O 6.203953 5.025018 3.861861 4.241829 5.593753 18 H 4.844055 4.204644 2.881677 2.179791 3.258010 19 H 4.059591 2.670556 2.173225 3.432188 4.597680 6 7 8 9 10 6 C 0.000000 7 H 4.819731 0.000000 8 H 2.159513 5.312457 0.000000 9 H 3.410051 3.428680 2.482195 0.000000 10 C 4.281083 1.108643 4.672507 2.747487 0.000000 11 C 3.814128 2.922551 5.389893 4.660822 2.821038 12 H 2.158640 4.971639 4.307625 4.982789 4.643954 13 H 1.088701 5.891307 2.485979 4.306927 5.369545 14 H 4.085234 4.016942 5.937658 5.570170 3.914365 15 S 5.109847 2.458769 5.845198 4.185878 1.844354 16 O 4.646188 3.068850 5.975100 4.906401 2.725036 17 O 6.443000 2.752242 7.122378 5.215288 2.632361 18 H 4.467801 2.557923 5.915164 4.968077 2.888387 19 H 4.845215 1.750705 4.750877 2.441322 1.104205 11 12 13 14 15 11 C 0.000000 12 H 2.761994 0.000000 13 H 4.693113 2.483912 0.000000 14 H 1.108921 2.466061 4.776414 0.000000 15 S 2.716604 4.950438 6.135376 3.583567 0.000000 16 O 1.431222 3.812102 5.562037 1.992593 1.694553 17 O 3.599611 6.157320 7.488059 4.424995 1.459990 18 H 1.106886 3.486791 5.362780 1.803837 3.066741 19 H 3.916187 5.553663 5.915190 5.000186 2.432565 16 17 18 19 16 O 0.000000 17 O 2.581201 0.000000 18 H 2.079865 3.565429 0.000000 19 H 3.688373 2.993609 3.969878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453752 0.7051080 0.5791384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1906218678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772601528745E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265088 0.000108596 0.000320459 2 6 -0.000203807 0.000022264 -0.000237387 3 6 -0.000042338 -0.000086961 -0.000442327 4 6 -0.000029779 -0.000067218 -0.000189191 5 6 -0.000093288 0.000023780 0.000307242 6 6 -0.000253206 0.000137238 0.000587165 7 1 -0.000018942 -0.000074634 -0.000069024 8 1 -0.000025560 0.000017422 0.000047030 9 1 -0.000021494 0.000004247 -0.000039121 10 6 -0.000024676 -0.000295021 -0.000649420 11 6 0.000058480 -0.000114818 -0.000362691 12 1 -0.000002772 0.000000847 0.000042623 13 1 -0.000011888 0.000013443 0.000090771 14 1 0.000004859 -0.000009276 -0.000028631 15 16 0.001201723 0.000050159 0.000172982 16 8 -0.000137267 -0.000259507 -0.000730312 17 8 -0.000138641 0.000534792 0.001314394 18 1 0.000017836 -0.000009492 -0.000036798 19 1 -0.000014154 0.000004140 -0.000097763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314394 RMS 0.000321345 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015798736 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95211 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939091 -1.087101 -0.236677 2 6 0 -1.671039 -1.560449 0.108637 3 6 0 -0.630855 -0.654042 0.358778 4 6 0 -0.874908 0.732620 0.273096 5 6 0 -2.147046 1.197639 -0.075344 6 6 0 -3.177198 0.288240 -0.331771 7 1 0 1.014089 -0.890712 1.728910 8 1 0 -3.744950 -1.792743 -0.435473 9 1 0 -1.491793 -2.631325 0.181325 10 6 0 0.741410 -1.111665 0.677052 11 6 0 0.279555 1.668379 0.499996 12 1 0 -2.334972 2.267787 -0.154695 13 1 0 -4.165459 0.651353 -0.608781 14 1 0 0.060281 2.717771 0.216497 15 16 0 1.913150 -0.271273 -0.472803 16 8 0 1.353054 1.324344 -0.381939 17 8 0 3.215877 -0.372361 0.179086 18 1 0 0.640864 1.645741 1.545980 19 1 0 0.876544 -2.203223 0.578274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422821 1.402186 0.000000 4 C 2.798590 2.432907 1.410580 0.000000 5 C 2.423510 2.804903 2.432287 1.398566 0.000000 6 C 1.399036 2.424897 2.801539 2.421544 1.397847 7 H 4.419245 3.206827 2.153860 2.884946 4.196345 8 H 1.089431 2.156647 3.409555 3.888016 3.409601 9 H 2.157318 1.088204 2.163874 3.421271 3.893096 10 C 3.792307 2.518812 1.481158 2.485368 3.773879 11 C 4.300585 3.792532 2.498485 1.503300 2.537913 12 H 3.409833 3.894296 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890200 3.407644 2.158003 14 H 4.866071 4.616521 3.444856 2.195132 2.695971 15 S 4.926009 3.853110 2.703701 3.055722 4.335996 16 O 4.925310 4.208068 2.898028 2.396461 3.515786 17 O 6.210260 5.029757 3.861214 4.238436 5.593798 18 H 4.843797 4.206008 2.883699 2.179814 3.256061 19 H 4.058194 2.669063 2.172646 3.432185 4.597301 6 7 8 9 10 6 C 0.000000 7 H 4.816972 0.000000 8 H 2.159535 5.305343 0.000000 9 H 3.409944 3.421139 2.482010 0.000000 10 C 4.281700 1.108864 4.672152 2.746327 0.000000 11 C 3.813890 2.932357 5.389908 4.661188 2.823703 12 H 2.158543 4.973962 4.307527 4.982485 4.645065 13 H 1.088689 5.888164 2.486055 4.306823 5.370192 14 H 4.084665 4.027194 5.937136 5.569829 3.916711 15 S 5.122947 2.457550 5.859212 4.194206 1.844288 16 O 4.647496 3.078483 5.975680 4.904869 2.725749 17 O 6.447385 2.741991 7.130798 5.221597 2.630119 18 H 4.466135 2.570283 5.914786 4.970292 2.892824 19 H 4.844419 1.750875 4.749146 2.439234 1.104317 11 12 13 14 15 11 C 0.000000 12 H 2.761098 0.000000 13 H 4.692747 2.483896 0.000000 14 H 1.108908 2.465259 4.775777 0.000000 15 S 2.716104 4.959290 6.149733 3.583663 0.000000 16 O 1.431283 3.813563 5.564024 1.992743 1.693505 17 O 3.590207 6.155787 7.493520 4.416797 1.460231 18 H 1.106861 3.483510 5.360275 1.803844 3.060905 19 H 3.918140 5.553468 5.914347 5.001334 2.431408 16 17 18 19 16 O 0.000000 17 O 2.581407 0.000000 18 H 2.080236 3.545677 0.000000 19 H 3.686841 2.997313 3.975742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521305 0.7036771 0.5779809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1614651358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774238011593E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234559 0.000105237 0.000285003 2 6 -0.000184923 0.000022943 -0.000234898 3 6 -0.000036262 -0.000078653 -0.000409858 4 6 -0.000025391 -0.000061270 -0.000164539 5 6 -0.000080282 0.000024315 0.000309918 6 6 -0.000226716 0.000129314 0.000556626 7 1 -0.000017863 -0.000070588 -0.000066434 8 1 -0.000022815 0.000016194 0.000041088 9 1 -0.000019840 0.000004855 -0.000038828 10 6 -0.000020053 -0.000279013 -0.000606690 11 6 0.000062666 -0.000108089 -0.000348329 12 1 -0.000001824 0.000000311 0.000043092 13 1 -0.000009150 0.000012125 0.000085955 14 1 0.000005168 -0.000008913 -0.000027772 15 16 0.001120473 0.000031924 0.000180625 16 8 -0.000142797 -0.000263184 -0.000716744 17 8 -0.000171134 0.000525251 0.001239955 18 1 0.000018690 -0.000008433 -0.000036476 19 1 -0.000013389 0.000005676 -0.000091693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239955 RMS 0.000304310 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016689893 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22136 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944128 -1.084955 -0.231233 2 6 0 -1.674163 -1.560275 0.103976 3 6 0 -0.631399 -0.655640 0.350616 4 6 0 -0.874853 0.731328 0.270042 5 6 0 -2.148867 1.198438 -0.069042 6 6 0 -3.181738 0.290888 -0.320614 7 1 0 1.011231 -0.906464 1.719507 8 1 0 -3.751956 -1.789336 -0.426427 9 1 0 -1.495455 -2.631541 0.172193 10 6 0 0.740565 -1.117157 0.664798 11 6 0 0.280914 1.666324 0.493000 12 1 0 -2.336181 2.268985 -0.144370 13 1 0 -4.171634 0.655689 -0.589401 14 1 0 0.061462 2.715718 0.209712 15 16 0 1.920834 -0.271056 -0.471971 16 8 0 1.350677 1.320530 -0.392902 17 8 0 3.214888 -0.364476 0.198609 18 1 0 0.645684 1.643882 1.537757 19 1 0 0.873696 -2.208153 0.556369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423133 1.402338 0.000000 4 C 2.798581 2.432677 1.410475 0.000000 5 C 2.423350 2.804598 2.432370 1.398672 0.000000 6 C 1.399068 2.424842 2.801908 2.421689 1.397768 7 H 4.413854 3.201367 2.152908 2.888014 4.197111 8 H 1.089422 2.156622 3.409829 3.887999 3.409458 9 H 2.157158 1.088210 2.163934 3.421053 3.892798 10 C 3.792211 2.518290 1.481214 2.486424 3.774827 11 C 4.300574 3.792704 2.498820 1.503238 2.537449 12 H 3.409700 3.893992 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890562 3.407804 2.157993 14 H 4.865502 4.616025 3.444701 2.195024 2.695440 15 S 4.938445 3.862358 2.708957 3.061245 4.345600 16 O 4.925225 4.206612 2.895979 2.395754 3.516619 17 O 6.215893 5.034055 3.860286 4.234604 5.593229 18 H 4.843823 4.207617 2.885835 2.179883 3.254188 19 H 4.056805 2.667581 2.172082 3.432194 4.596943 6 7 8 9 10 6 C 0.000000 7 H 4.814222 0.000000 8 H 2.159554 5.298344 0.000000 9 H 3.409838 3.413730 2.481824 0.000000 10 C 4.282299 1.109083 4.671759 2.745141 0.000000 11 C 3.813626 2.942264 5.389895 4.661550 2.826404 12 H 2.158447 4.976211 4.307429 4.982187 4.646189 13 H 1.088678 5.885021 2.486128 4.306720 5.370818 14 H 4.084041 4.037542 5.936525 5.569432 3.919084 15 S 5.135653 2.456358 5.872631 4.202127 1.844225 16 O 4.648459 3.088203 5.975722 4.902924 2.726405 17 O 6.451040 2.731846 7.138474 5.227582 2.627953 18 H 4.464671 2.582813 5.914747 4.972774 2.897309 19 H 4.843639 1.751057 4.747414 2.437155 1.104424 11 12 13 14 15 11 C 0.000000 12 H 2.760186 0.000000 13 H 4.692351 2.483881 0.000000 14 H 1.108891 2.464474 4.775081 0.000000 15 S 2.715501 4.968028 6.163669 3.583682 0.000000 16 O 1.431360 3.815004 5.565658 1.992931 1.692476 17 O 3.580366 6.153627 7.498160 4.408154 1.460473 18 H 1.106832 3.480204 5.357973 1.803843 3.054832 19 H 3.920074 5.553297 5.913521 5.002439 2.430294 16 17 18 19 16 O 0.000000 17 O 2.581553 0.000000 18 H 2.080629 3.525284 0.000000 19 H 3.685136 3.001386 3.981618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585866 0.7023431 0.5769197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1371982549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775786884121E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207992 0.000101487 0.000254983 2 6 -0.000168625 0.000023368 -0.000229946 3 6 -0.000030982 -0.000071474 -0.000380327 4 6 -0.000021214 -0.000056167 -0.000144546 5 6 -0.000067979 0.000023837 0.000307883 6 6 -0.000202708 0.000121206 0.000526899 7 1 -0.000016935 -0.000066820 -0.000064151 8 1 -0.000020383 0.000015113 0.000036141 9 1 -0.000018439 0.000005403 -0.000038102 10 6 -0.000015923 -0.000264086 -0.000567202 11 6 0.000065202 -0.000101554 -0.000334195 12 1 -0.000000874 -0.000000279 0.000042893 13 1 -0.000006634 0.000010832 0.000081317 14 1 0.000005347 -0.000008566 -0.000027018 15 16 0.001043827 0.000018011 0.000187050 16 8 -0.000142886 -0.000263280 -0.000695010 17 8 -0.000199113 0.000513131 0.001165313 18 1 0.000018962 -0.000007378 -0.000035926 19 1 -0.000012654 0.000007216 -0.000086056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165313 RMS 0.000287670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017690377 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49061 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948905 -1.082793 -0.226065 2 6 0 -1.677142 -1.560069 0.099167 3 6 0 -0.631886 -0.657206 0.342587 4 6 0 -0.874719 0.730059 0.267195 5 6 0 -2.150556 1.199249 -0.062465 6 6 0 -3.186039 0.293540 -0.309443 7 1 0 1.008430 -0.922257 1.710106 8 1 0 -3.758601 -1.785920 -0.417967 9 1 0 -1.498976 -2.631716 0.162762 10 6 0 0.739753 -1.122654 0.652656 11 6 0 0.282386 1.664301 0.485911 12 1 0 -2.337270 2.270190 -0.133578 13 1 0 -4.177498 0.660013 -0.570022 14 1 0 0.062739 2.713660 0.202718 15 16 0 1.928354 -0.270932 -0.471060 16 8 0 1.348202 1.316526 -0.404112 17 8 0 3.213444 -0.356345 0.218098 18 1 0 0.650823 1.642205 1.529355 19 1 0 0.870860 -2.212991 0.534536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423441 1.402489 0.000000 4 C 2.798569 2.432448 1.410375 0.000000 5 C 2.423189 2.804297 2.432458 1.398776 0.000000 6 C 1.399099 2.424788 2.802277 2.421830 1.397688 7 H 4.408518 3.195970 2.151975 2.891088 4.197855 8 H 1.089413 2.156596 3.410100 3.887978 3.409314 9 H 2.156999 1.088216 2.163994 3.420838 3.892503 10 C 3.792089 2.517750 1.481276 2.487499 3.775781 11 C 4.300545 3.792873 2.499166 1.503176 2.536966 12 H 3.409567 3.893691 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890924 3.407960 2.157982 14 H 4.864865 4.615481 3.444532 2.194916 2.694890 15 S 4.950434 3.871258 2.714048 3.066630 4.354984 16 O 4.924790 4.204854 2.893773 2.394989 3.517354 17 O 6.220897 5.037949 3.859090 4.230338 5.592055 18 H 4.844085 4.209444 2.888088 2.179985 3.252356 19 H 4.055424 2.666115 2.171533 3.432209 4.596602 6 7 8 9 10 6 C 0.000000 7 H 4.811477 0.000000 8 H 2.159573 5.291426 0.000000 9 H 3.409733 3.406407 2.481637 0.000000 10 C 4.282883 1.109300 4.671332 2.743934 0.000000 11 C 3.813338 2.952300 5.389861 4.661914 2.829154 12 H 2.158352 4.978413 4.307329 4.981891 4.647325 13 H 1.088667 5.881872 2.486199 4.306615 5.371425 14 H 4.083362 4.048017 5.935832 5.568985 3.921492 15 S 5.147986 2.455192 5.885530 4.209706 1.844164 16 O 4.649172 3.097985 5.975349 4.900651 2.727007 17 O 6.453993 2.721843 7.145465 5.233286 2.625874 18 H 4.463360 2.595577 5.914991 4.975501 2.901889 19 H 4.842874 1.751252 4.745688 2.435091 1.104525 11 12 13 14 15 11 C 0.000000 12 H 2.759251 0.000000 13 H 4.691925 2.483867 0.000000 14 H 1.108872 2.463697 4.774328 0.000000 15 S 2.714798 4.976620 6.177207 3.583613 0.000000 16 O 1.431450 3.816460 5.567036 1.993148 1.691473 17 O 3.570131 6.150836 7.502009 4.399103 1.460716 18 H 1.106802 3.476839 5.355817 1.803836 3.048580 19 H 3.921997 5.553142 5.912709 5.003504 2.429220 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 2.081033 3.504372 0.000000 19 H 3.683260 3.005822 3.987558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647503 0.7010979 0.5759462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1172645025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777249974379E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184701 0.000097306 0.000229656 2 6 -0.000154485 0.000023584 -0.000222798 3 6 -0.000026398 -0.000065204 -0.000353255 4 6 -0.000017401 -0.000051712 -0.000128478 5 6 -0.000056443 0.000022521 0.000301768 6 6 -0.000180881 0.000112955 0.000497757 7 1 -0.000016136 -0.000063281 -0.000062179 8 1 -0.000018202 0.000014136 0.000032047 9 1 -0.000017238 0.000005881 -0.000036994 10 6 -0.000012191 -0.000249954 -0.000530512 11 6 0.000066201 -0.000095125 -0.000320050 12 1 0.000000053 -0.000000894 0.000042110 13 1 -0.000004306 0.000009558 0.000076816 14 1 0.000005400 -0.000008220 -0.000026315 15 16 0.000971344 0.000007946 0.000192315 16 8 -0.000138535 -0.000260028 -0.000666613 17 8 -0.000222892 0.000498054 0.001090638 18 1 0.000018753 -0.000006339 -0.000035128 19 1 -0.000011942 0.000008815 -0.000080784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090638 RMS 0.000271281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018830565 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75987 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953459 -1.080622 -0.221113 2 6 0 -1.680000 -1.559837 0.094246 3 6 0 -0.632319 -0.658748 0.334664 4 6 0 -0.874503 0.728806 0.264501 5 6 0 -2.152107 1.200063 -0.055668 6 6 0 -3.190119 0.296187 -0.298254 7 1 0 1.005670 -0.938133 1.700676 8 1 0 -3.764942 -1.782498 -0.409969 9 1 0 -1.502390 -2.631853 0.153097 10 6 0 0.738973 -1.128167 0.640589 11 6 0 0.283954 1.662314 0.478723 12 1 0 -2.338224 2.271390 -0.122414 13 1 0 -4.183073 0.664317 -0.550632 14 1 0 0.064094 2.711595 0.195489 15 16 0 1.935719 -0.270880 -0.470073 16 8 0 1.345683 1.312366 -0.415482 17 8 0 3.211553 -0.347993 0.237534 18 1 0 0.656190 1.640724 1.520797 19 1 0 0.868036 -2.217743 0.512707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423748 1.402639 0.000000 4 C 2.798555 2.432220 1.410277 0.000000 5 C 2.423027 2.803998 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802646 2.421968 1.397609 7 H 4.403212 3.190604 2.151058 2.894189 4.198592 8 H 1.089404 2.156570 3.410369 3.887955 3.409170 9 H 2.156839 1.088222 2.164054 3.420625 3.892209 10 C 3.791945 2.517193 1.481346 2.488593 3.776741 11 C 4.300501 3.793046 2.499528 1.503114 2.536462 12 H 3.409433 3.893391 3.421219 2.161423 1.089420 13 H 2.159941 3.410000 3.891286 3.408114 2.157971 14 H 4.864164 4.614893 3.444354 2.194807 2.694318 15 S 4.962028 3.879857 2.718982 3.071859 4.364141 16 O 4.924103 4.202872 2.891454 2.394190 3.518041 17 O 6.225310 5.041467 3.857637 4.225645 5.590285 18 H 4.844537 4.211463 2.890457 2.180113 3.250531 19 H 4.054055 2.664665 2.170998 3.432229 4.596271 6 7 8 9 10 6 C 0.000000 7 H 4.808732 0.000000 8 H 2.159591 5.284554 0.000000 9 H 3.409628 3.399125 2.481449 0.000000 10 C 4.283454 1.109515 4.670875 2.742704 0.000000 11 C 3.813028 2.962493 5.389811 4.662288 2.831965 12 H 2.158256 4.980594 4.307229 4.981597 4.648473 13 H 1.088657 5.878715 2.486268 4.306511 5.372015 14 H 4.082631 4.058653 5.935062 5.568492 3.923945 15 S 5.159971 2.454051 5.897977 4.217004 1.844101 16 O 4.649716 3.107809 5.974672 4.898128 2.727560 17 O 6.456271 2.712005 7.151821 5.238741 2.623886 18 H 4.462154 2.608638 5.915464 4.978451 2.906609 19 H 4.842120 1.751461 4.743970 2.433049 1.104621 11 12 13 14 15 11 C 0.000000 12 H 2.758289 0.000000 13 H 4.691471 2.483852 0.000000 14 H 1.108851 2.462920 4.773517 0.000000 15 S 2.713997 4.985037 6.190372 3.583449 0.000000 16 O 1.431550 3.817956 5.568247 1.993389 1.690500 17 O 3.559543 6.147419 7.505097 4.389686 1.460961 18 H 1.106772 3.473384 5.353752 1.803825 3.042200 19 H 3.923920 5.552999 5.911909 5.004530 2.428184 16 17 18 19 16 O 0.000000 17 O 2.581606 0.000000 18 H 2.081441 3.483050 0.000000 19 H 3.681216 3.010608 3.993606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706275 0.6999339 0.5750522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011286033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778628331519E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164112 0.000092698 0.000208275 2 6 -0.000142110 0.000023620 -0.000213736 3 6 -0.000022428 -0.000059660 -0.000328197 4 6 -0.000014069 -0.000047737 -0.000115631 5 6 -0.000045706 0.000020541 0.000292175 6 6 -0.000160971 0.000104601 0.000469015 7 1 -0.000015445 -0.000059919 -0.000060511 8 1 -0.000016220 0.000013229 0.000028672 9 1 -0.000016197 0.000006289 -0.000035554 10 6 -0.000008769 -0.000236377 -0.000496164 11 6 0.000065831 -0.000088751 -0.000305699 12 1 0.000000939 -0.000001509 0.000040826 13 1 -0.000002137 0.000008302 0.000072413 14 1 0.000005340 -0.000007870 -0.000025617 15 16 0.000902588 0.000001184 0.000196483 16 8 -0.000130694 -0.000253736 -0.000632929 17 8 -0.000242741 0.000479909 0.001016062 18 1 0.000018152 -0.000005329 -0.000034080 19 1 -0.000011250 0.000010513 -0.000075804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016062 RMS 0.000255053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020144598 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.02914 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957822 -1.078447 -0.216320 2 6 0 -1.682760 -1.559582 0.089242 3 6 0 -0.632704 -0.660274 0.326819 4 6 0 -0.874204 0.727559 0.261911 5 6 0 -2.153519 1.200867 -0.048703 6 6 0 -3.193994 0.298819 -0.287044 7 1 0 1.002937 -0.954131 1.691185 8 1 0 -3.771030 -1.779076 -0.402316 9 1 0 -1.505727 -2.631954 0.143262 10 6 0 0.738220 -1.133704 0.628557 11 6 0 0.285599 1.660364 0.471432 12 1 0 -2.339031 2.272570 -0.110966 13 1 0 -4.188378 0.668590 -0.531218 14 1 0 0.065505 2.709521 0.188005 15 16 0 1.942941 -0.270880 -0.469008 16 8 0 1.343172 1.308080 -0.426941 17 8 0 3.209226 -0.339451 0.256902 18 1 0 0.661704 1.639449 1.512098 19 1 0 0.865223 -2.222413 0.490813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424055 1.402789 0.000000 4 C 2.798540 2.431994 1.410183 0.000000 5 C 2.422864 2.803698 2.432641 1.398982 0.000000 6 C 1.399157 2.424681 2.803016 2.422106 1.397528 7 H 4.397913 3.185241 2.150155 2.897337 4.199339 8 H 1.089396 2.156543 3.410637 3.887932 3.409024 9 H 2.156679 1.088228 2.164113 3.420414 3.891915 10 C 3.791780 2.516620 1.481423 2.489707 3.777706 11 C 4.300449 3.793226 2.499911 1.503052 2.535937 12 H 3.409298 3.893092 3.421225 2.161438 1.089421 13 H 2.159992 3.409962 3.891648 3.408266 2.157959 14 H 4.863403 4.614264 3.444167 2.194696 2.693722 15 S 4.973277 3.888200 2.723768 3.076919 4.373063 16 O 4.923253 4.200738 2.889058 2.393382 3.518723 17 O 6.229167 5.044636 3.855935 4.220537 5.587934 18 H 4.845137 4.213649 2.892941 2.180258 3.248683 19 H 4.052698 2.663235 2.170474 3.432249 4.595946 6 7 8 9 10 6 C 0.000000 7 H 4.805987 0.000000 8 H 2.159608 5.277692 0.000000 9 H 3.409522 3.391836 2.481260 0.000000 10 C 4.284012 1.109730 4.670389 2.741453 0.000000 11 C 3.812697 2.972871 5.389751 4.662675 2.834850 12 H 2.158160 4.982781 4.307126 4.981303 4.649632 13 H 1.088646 5.875547 2.486336 4.306406 5.372589 14 H 4.081849 4.069481 5.934222 5.567956 3.926451 15 S 5.171631 2.452932 5.910039 4.224080 1.844035 16 O 4.650168 3.117662 5.973793 4.895429 2.728068 17 O 6.457901 2.702353 7.157587 5.243974 2.621990 18 H 4.461010 2.622055 5.916116 4.981602 2.911508 19 H 4.841375 1.751684 4.742263 2.431033 1.104712 11 12 13 14 15 11 C 0.000000 12 H 2.757293 0.000000 13 H 4.690990 2.483836 0.000000 14 H 1.108829 2.462135 4.772651 0.000000 15 S 2.713101 4.993257 6.203188 3.583186 0.000000 16 O 1.431656 3.819516 5.569369 1.993647 1.689558 17 O 3.548644 6.143381 7.507450 4.379949 1.461206 18 H 1.106743 3.469812 5.351729 1.803810 3.035738 19 H 3.925850 5.552860 5.911119 5.005518 2.427182 16 17 18 19 16 O 0.000000 17 O 2.581502 0.000000 18 H 2.081845 3.461420 0.000000 19 H 3.679006 3.015727 3.999803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762223 0.6988442 0.5742300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882905967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779922500705E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145692 0.000087663 0.000190166 2 6 -0.000131200 0.000023499 -0.000203047 3 6 -0.000018980 -0.000054660 -0.000304738 4 6 -0.000011255 -0.000044115 -0.000105361 5 6 -0.000035815 0.000018059 0.000279673 6 6 -0.000142738 0.000096218 0.000440501 7 1 -0.000014844 -0.000056688 -0.000059132 8 1 -0.000014399 0.000012366 0.000025880 9 1 -0.000015277 0.000006624 -0.000033836 10 6 -0.000005607 -0.000223160 -0.000463701 11 6 0.000064257 -0.000082409 -0.000290977 12 1 0.000001764 -0.000002105 0.000039133 13 1 -0.000000105 0.000007065 0.000068074 14 1 0.000005181 -0.000007512 -0.000024883 15 16 0.000837117 -0.000002836 0.000199586 16 8 -0.000120233 -0.000244758 -0.000595229 17 8 -0.000258842 0.000458772 0.000941731 18 1 0.000017246 -0.000004362 -0.000032796 19 1 -0.000010576 0.000012339 -0.000071043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941731 RMS 0.000238930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021669057 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29840 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962020 -1.076273 -0.211632 2 6 0 -1.685440 -1.559309 0.084186 3 6 0 -0.633044 -0.661787 0.319027 4 6 0 -0.873821 0.726314 0.259381 5 6 0 -2.154792 1.201653 -0.041618 6 6 0 -3.197679 0.301430 -0.275807 7 1 0 1.000220 -0.970293 1.681601 8 1 0 -3.776906 -1.775657 -0.394901 9 1 0 -1.509013 -2.632023 0.133311 10 6 0 0.737492 -1.139274 0.616523 11 6 0 0.287304 1.658455 0.464034 12 1 0 -2.339684 2.273720 -0.099311 13 1 0 -4.193428 0.672823 -0.511767 14 1 0 0.066956 2.707440 0.180252 15 16 0 1.950031 -0.270914 -0.467867 16 8 0 1.340712 1.303699 -0.438427 17 8 0 3.206469 -0.330750 0.276195 18 1 0 0.667294 1.638390 1.503278 19 1 0 0.862418 -2.227000 0.468783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424361 1.402938 0.000000 4 C 2.798526 2.431767 1.410091 0.000000 5 C 2.422698 2.803396 2.432734 1.399083 0.000000 6 C 1.399185 2.424626 2.803385 2.422244 1.397448 7 H 4.392597 3.179851 2.149264 2.900554 4.200112 8 H 1.089388 2.156516 3.410905 3.887910 3.408876 9 H 2.156518 1.088234 2.164172 3.420203 3.891619 10 C 3.791596 2.516031 1.481508 2.490843 3.778677 11 C 4.300392 3.793417 2.500318 1.502991 2.535387 12 H 3.409159 3.892790 3.421232 2.161453 1.089422 13 H 2.160043 3.409924 3.892010 3.408419 2.157947 14 H 4.862587 4.613596 3.443973 2.194581 2.693100 15 S 4.984225 3.896329 2.728417 3.081800 4.381748 16 O 4.922318 4.198517 2.886622 2.392586 3.519435 17 O 6.232498 5.047475 3.853995 4.215025 5.585014 18 H 4.845847 4.215977 2.895539 2.180412 3.246785 19 H 4.051354 2.661825 2.169960 3.432265 4.595621 6 7 8 9 10 6 C 0.000000 7 H 4.803237 0.000000 8 H 2.159624 5.270808 0.000000 9 H 3.409415 3.384494 2.481070 0.000000 10 C 4.284559 1.109943 4.669877 2.740178 0.000000 11 C 3.812347 2.983460 5.389685 4.663082 2.837818 12 H 2.158063 4.985000 4.307021 4.981007 4.650802 13 H 1.088635 5.872366 2.486404 4.306300 5.373147 14 H 4.081019 4.080533 5.933316 5.567382 3.929015 15 S 5.182989 2.451833 5.921772 4.230985 1.843963 16 O 4.650590 3.127538 5.972801 4.892620 2.728537 17 O 6.458906 2.692901 7.162797 5.249004 2.620188 18 H 4.459891 2.635881 5.916901 4.984932 2.916622 19 H 4.840637 1.751922 4.740569 2.429047 1.104799 11 12 13 14 15 11 C 0.000000 12 H 2.756261 0.000000 13 H 4.690482 2.483819 0.000000 14 H 1.108808 2.461338 4.771732 0.000000 15 S 2.712114 5.001264 6.215678 3.582823 0.000000 16 O 1.431767 3.821159 5.570466 1.993917 1.688651 17 O 3.537477 6.138736 7.509096 4.369936 1.461453 18 H 1.106717 3.466100 5.349705 1.803793 3.029235 19 H 3.927791 5.552717 5.910333 5.006467 2.426209 16 17 18 19 16 O 0.000000 17 O 2.581309 0.000000 18 H 2.082241 3.439572 0.000000 19 H 3.676634 3.021164 4.006182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815372 0.6978225 0.5734725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782930646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781132746087E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129049 0.000082254 0.000174658 2 6 -0.000121429 0.000023251 -0.000191028 3 6 -0.000015989 -0.000050098 -0.000282527 4 6 -0.000009028 -0.000040722 -0.000097080 5 6 -0.000026744 0.000015227 0.000264826 6 6 -0.000125987 0.000087849 0.000412089 7 1 -0.000014313 -0.000053541 -0.000058021 8 1 -0.000012704 0.000011527 0.000023567 9 1 -0.000014451 0.000006887 -0.000031880 10 6 -0.000002661 -0.000210157 -0.000432685 11 6 0.000061675 -0.000076094 -0.000275772 12 1 0.000002520 -0.000002667 0.000037094 13 1 0.000001800 0.000005850 0.000063777 14 1 0.000004939 -0.000007145 -0.000024080 15 16 0.000774536 -0.000004644 0.000201620 16 8 -0.000107957 -0.000233485 -0.000554628 17 8 -0.000271355 0.000434846 0.000867803 18 1 0.000016113 -0.000003447 -0.000031299 19 1 -0.000009918 0.000014311 -0.000066433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867803 RMS 0.000222892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023450264 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56767 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966077 -1.074107 -0.207000 2 6 0 -1.688058 -1.559023 0.079104 3 6 0 -0.633342 -0.663293 0.311266 4 6 0 -0.873356 0.725065 0.256872 5 6 0 -2.155927 1.202412 -0.034454 6 6 0 -3.201185 0.304010 -0.264540 7 1 0 0.997511 -0.986656 1.671891 8 1 0 -3.782608 -1.772247 -0.387626 9 1 0 -1.512269 -2.632061 0.123299 10 6 0 0.736785 -1.144883 0.604449 11 6 0 0.289056 1.656590 0.456528 12 1 0 -2.340175 2.274830 -0.087522 13 1 0 -4.198238 0.677007 -0.492272 14 1 0 0.068427 2.705351 0.172219 15 16 0 1.957000 -0.270964 -0.466650 16 8 0 1.338340 1.299253 -0.449887 17 8 0 3.203290 -0.321923 0.295408 18 1 0 0.672898 1.637553 1.494350 19 1 0 0.859622 -2.231505 0.446551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424669 1.403088 0.000000 4 C 2.798513 2.431542 1.410001 0.000000 5 C 2.422531 2.803091 2.432826 1.399185 0.000000 6 C 1.399211 2.424569 2.803755 2.422385 1.397367 7 H 4.387244 3.174405 2.148382 2.903861 4.200928 8 H 1.089380 2.156489 3.411173 3.887890 3.408727 9 H 2.156358 1.088240 2.164230 3.419992 3.891320 10 C 3.791392 2.515425 1.481599 2.492001 3.779653 11 C 4.300333 3.793625 2.500755 1.502931 2.534813 12 H 3.409018 3.892486 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892372 3.408573 2.157935 14 H 4.861721 4.612894 3.443774 2.194461 2.692451 15 S 4.994912 3.904278 2.732938 3.086498 4.390193 16 O 4.921365 4.196267 2.884176 2.391820 3.520208 17 O 6.235326 5.049999 3.851822 4.209123 5.581542 18 H 4.846631 4.218427 2.898248 2.180570 3.244817 19 H 4.050021 2.660436 2.169454 3.432272 4.595289 6 7 8 9 10 6 C 0.000000 7 H 4.800482 0.000000 8 H 2.159640 5.263867 0.000000 9 H 3.409307 3.377053 2.480880 0.000000 10 C 4.285096 1.110155 4.669338 2.738877 0.000000 11 C 3.811981 2.994288 5.389616 4.663512 2.840879 12 H 2.157964 4.987281 4.306914 4.980709 4.651983 13 H 1.088625 5.869172 2.486472 4.306193 5.373690 14 H 4.080143 4.091837 5.932351 5.566774 3.931645 15 S 5.194066 2.450753 5.933228 4.237764 1.843885 16 O 4.651038 3.137433 5.971775 4.889759 2.728973 17 O 6.459307 2.683661 7.167479 5.253842 2.618476 18 H 4.458762 2.650164 5.917779 4.988421 2.921978 19 H 4.839901 1.752175 4.738889 2.427097 1.104883 11 12 13 14 15 11 C 0.000000 12 H 2.755189 0.000000 13 H 4.689948 2.483800 0.000000 14 H 1.108787 2.460524 4.770761 0.000000 15 S 2.711044 5.009044 6.227862 3.582361 0.000000 16 O 1.431878 3.822896 5.571597 1.994194 1.687780 17 O 3.526079 6.133496 7.510055 4.359694 1.461701 18 H 1.106694 3.462232 5.347643 1.803776 3.022726 19 H 3.929749 5.552566 5.909550 5.007374 2.425262 16 17 18 19 16 O 0.000000 17 O 2.581030 0.000000 18 H 2.082623 3.417586 0.000000 19 H 3.674101 3.026901 4.012774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865723 0.6968636 0.5727737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707246414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782259222985E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113829 0.000076514 0.000161170 2 6 -0.000112569 0.000022896 -0.000177950 3 6 -0.000013381 -0.000045860 -0.000261260 4 6 -0.000007380 -0.000037480 -0.000090254 5 6 -0.000018519 0.000012179 0.000248127 6 6 -0.000110545 0.000079571 0.000383703 7 1 -0.000013841 -0.000050438 -0.000057154 8 1 -0.000011102 0.000010702 0.000021625 9 1 -0.000013688 0.000007081 -0.000029745 10 6 0.000000119 -0.000197246 -0.000402751 11 6 0.000058274 -0.000069822 -0.000260017 12 1 0.000003197 -0.000003185 0.000034785 13 1 0.000003591 0.000004662 0.000059498 14 1 0.000004633 -0.000006772 -0.000023186 15 16 0.000714523 -0.000004767 0.000202659 16 8 -0.000094568 -0.000220328 -0.000512123 17 8 -0.000280462 0.000408451 0.000794403 18 1 0.000014818 -0.000002596 -0.000029621 19 1 -0.000009273 0.000016439 -0.000061910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794403 RMS 0.000206946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025551837 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83694 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970012 -1.071953 -0.202381 2 6 0 -1.690625 -1.558725 0.074023 3 6 0 -0.633604 -0.664793 0.303518 4 6 0 -0.872809 0.723808 0.254351 5 6 0 -2.156924 1.203139 -0.027247 6 6 0 -3.204524 0.306553 -0.253240 7 1 0 0.994801 -1.003255 1.662020 8 1 0 -3.788164 -1.768851 -0.380405 9 1 0 -1.515511 -2.632073 0.113273 10 6 0 0.736099 -1.150534 0.592303 11 6 0 0.290839 1.654772 0.448912 12 1 0 -2.340501 2.275894 -0.075659 13 1 0 -4.202820 0.681134 -0.472724 14 1 0 0.069903 2.703258 0.163901 15 16 0 1.963858 -0.271014 -0.465356 16 8 0 1.336087 1.294767 -0.461279 17 8 0 3.199696 -0.313003 0.314539 18 1 0 0.678464 1.636944 1.485329 19 1 0 0.856832 -2.235920 0.424054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424978 1.403238 0.000000 4 C 2.798504 2.431316 1.409912 0.000000 5 C 2.422361 2.802781 2.432916 1.399287 0.000000 6 C 1.399236 2.424510 2.804126 2.422528 1.397285 7 H 4.381833 3.168880 2.147508 2.907275 4.201805 8 H 1.089372 2.156462 3.411443 3.887874 3.408576 9 H 2.156197 1.088247 2.164288 3.419782 3.891016 10 C 3.791168 2.514800 1.481697 2.493182 3.780635 11 C 4.300275 3.793851 2.501223 1.502872 2.534214 12 H 3.408874 3.892178 3.421245 2.161481 1.089425 13 H 2.160143 3.409843 3.892734 3.408729 2.157923 14 H 4.860809 4.612161 3.443571 2.194335 2.691775 15 S 5.005370 3.912081 2.737341 3.091008 4.398398 16 O 4.920456 4.194038 2.881748 2.391097 3.521065 17 O 6.237668 5.052218 3.849424 4.202844 5.577533 18 H 4.847460 4.220979 2.901068 2.180727 3.242760 19 H 4.048701 2.659070 2.168956 3.432266 4.594946 6 7 8 9 10 6 C 0.000000 7 H 4.797723 0.000000 8 H 2.159655 5.256843 0.000000 9 H 3.409196 3.369471 2.480690 0.000000 10 C 4.285621 1.110367 4.668772 2.737548 0.000000 11 C 3.811597 3.005378 5.389548 4.663968 2.844039 12 H 2.157863 4.989648 4.306804 4.980406 4.653177 13 H 1.088614 5.865967 2.486542 4.306085 5.374218 14 H 4.079224 4.103417 5.931333 5.566134 3.934343 15 S 5.204877 2.449690 5.944450 4.244457 1.843798 16 O 4.651558 3.147345 5.970783 4.886900 2.729381 17 O 6.459121 2.674642 7.171654 5.258495 2.616853 18 H 4.457595 2.664946 5.918713 4.992050 2.927602 19 H 4.839164 1.752444 4.737224 2.425187 1.104965 11 12 13 14 15 11 C 0.000000 12 H 2.754074 0.000000 13 H 4.689388 2.483778 0.000000 14 H 1.108768 2.459691 4.769742 0.000000 15 S 2.709895 5.016584 6.239756 3.581804 0.000000 16 O 1.431989 3.824737 5.572806 1.994471 1.686946 17 O 3.514490 6.127677 7.510348 4.349266 1.461949 18 H 1.106676 3.458192 5.345510 1.803758 3.016242 19 H 3.931724 5.552398 5.908765 5.008235 2.424338 16 17 18 19 16 O 0.000000 17 O 2.580670 0.000000 18 H 2.082987 3.395534 0.000000 19 H 3.671411 3.032922 4.019602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913263 0.6959630 0.5721281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652228468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783302105962E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099781 0.000070527 0.000149189 2 6 -0.000104371 0.000022464 -0.000164083 3 6 -0.000011101 -0.000041906 -0.000240670 4 6 -0.000006313 -0.000034303 -0.000084450 5 6 -0.000011120 0.000009036 0.000230076 6 6 -0.000096282 0.000071424 0.000355286 7 1 -0.000013415 -0.000047351 -0.000056509 8 1 -0.000009573 0.000009886 0.000019959 9 1 -0.000012967 0.000007209 -0.000027476 10 6 0.000002755 -0.000184330 -0.000373571 11 6 0.000054243 -0.000063622 -0.000243696 12 1 0.000003790 -0.000003650 0.000032271 13 1 0.000005277 0.000003509 0.000055218 14 1 0.000004280 -0.000006395 -0.000022183 15 16 0.000656763 -0.000003698 0.000202696 16 8 -0.000080690 -0.000205677 -0.000468555 17 8 -0.000286276 0.000379967 0.000721709 18 1 0.000013419 -0.000001818 -0.000027794 19 1 -0.000008639 0.000018728 -0.000057416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721709 RMS 0.000191113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028054163 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10621 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973840 -1.069819 -0.197739 2 6 0 -1.693153 -1.558420 0.068965 3 6 0 -0.633831 -0.666290 0.295766 4 6 0 -0.872183 0.722543 0.251791 5 6 0 -2.157785 1.203828 -0.020030 6 6 0 -3.207702 0.309053 -0.241905 7 1 0 0.992087 -1.020122 1.651958 8 1 0 -3.793596 -1.765477 -0.373163 9 1 0 -1.518753 -2.632060 0.103279 10 6 0 0.735430 -1.156232 0.580052 11 6 0 0.292643 1.653005 0.441186 12 1 0 -2.340661 2.276905 -0.063781 13 1 0 -4.207182 0.685196 -0.453124 14 1 0 0.071369 2.701161 0.155294 15 16 0 1.970613 -0.271051 -0.463987 16 8 0 1.333978 1.290268 -0.472567 17 8 0 3.195689 -0.304021 0.333586 18 1 0 0.683946 1.636566 1.476230 19 1 0 0.854048 -2.240241 0.401232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425289 1.403388 0.000000 4 C 2.798499 2.431092 1.409823 0.000000 5 C 2.422188 2.802466 2.433003 1.399390 0.000000 6 C 1.399260 2.424449 2.804496 2.422676 1.397203 7 H 4.376348 3.163249 2.146640 2.910816 4.202759 8 H 1.089364 2.156435 3.411715 3.887861 3.408424 9 H 2.156035 1.088254 2.164346 3.419571 3.890707 10 C 3.790925 2.514156 1.481802 2.494387 3.781623 11 C 4.300222 3.794099 2.501725 1.502815 2.533590 12 H 3.408727 3.891864 3.421248 2.161494 1.089428 13 H 2.160192 3.409799 3.893095 3.408888 2.157911 14 H 4.859857 4.611401 3.443365 2.194204 2.691072 15 S 5.015629 3.919762 2.741635 3.095328 4.406363 16 O 4.919638 4.191873 2.879362 2.390429 3.522026 17 O 6.239539 5.054139 3.846803 4.196202 5.573001 18 H 4.848308 4.223616 2.903993 2.180878 3.240600 19 H 4.047392 2.657728 2.168462 3.432243 4.594584 6 7 8 9 10 6 C 0.000000 7 H 4.794961 0.000000 8 H 2.159670 5.249708 0.000000 9 H 3.409083 3.361706 2.480499 0.000000 10 C 4.286136 1.110577 4.668177 2.736188 0.000000 11 C 3.811199 3.016753 5.389484 4.664453 2.847307 12 H 2.157761 4.992129 4.306691 4.980098 4.654384 13 H 1.088604 5.862754 2.486613 4.305975 5.374731 14 H 4.078266 4.115297 5.930268 5.565468 3.937115 15 S 5.215437 2.448642 5.955474 4.251097 1.843703 16 O 4.652187 3.157277 5.969881 4.884090 2.729767 17 O 6.458364 2.665853 7.175337 5.262962 2.615317 18 H 4.456367 2.680265 5.919674 4.995803 2.933514 19 H 4.838423 1.752729 4.735577 2.423321 1.105044 11 12 13 14 15 11 C 0.000000 12 H 2.752914 0.000000 13 H 4.688803 2.483753 0.000000 14 H 1.108751 2.458836 4.768677 0.000000 15 S 2.708674 5.023876 6.251374 3.581157 0.000000 16 O 1.432097 3.826686 5.574132 1.994745 1.686149 17 O 3.502742 6.121295 7.509991 4.338696 1.462198 18 H 1.106663 3.453971 5.343281 1.803742 3.009810 19 H 3.933717 5.552208 5.907974 5.009044 2.423433 16 17 18 19 16 O 0.000000 17 O 2.580235 0.000000 18 H 2.083332 3.373480 0.000000 19 H 3.668563 3.039211 4.026684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957957 0.6951169 0.5715312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614728650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784261678645E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086654 0.000064333 0.000138245 2 6 -0.000096723 0.000021962 -0.000149696 3 6 -0.000009107 -0.000038130 -0.000220586 4 6 -0.000005782 -0.000031172 -0.000079273 5 6 -0.000004570 0.000005883 0.000211081 6 6 -0.000083065 0.000063519 0.000326832 7 1 -0.000013026 -0.000044235 -0.000056059 8 1 -0.000008100 0.000009074 0.000018492 9 1 -0.000012273 0.000007275 -0.000025107 10 6 0.000005308 -0.000171402 -0.000344850 11 6 0.000049720 -0.000057513 -0.000226786 12 1 0.000004293 -0.000004056 0.000029604 13 1 0.000006851 0.000002396 0.000050945 14 1 0.000003899 -0.000006018 -0.000021066 15 16 0.000601072 -0.000001815 0.000201825 16 8 -0.000066819 -0.000189972 -0.000424682 17 8 -0.000288972 0.000349817 0.000649838 18 1 0.000011973 -0.000001120 -0.000025851 19 1 -0.000008024 0.000021175 -0.000052906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649838 RMS 0.000175433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031061075 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37548 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977572 -1.067708 -0.193038 2 6 0 -1.695650 -1.558110 0.063952 3 6 0 -0.634025 -0.667783 0.287999 4 6 0 -0.871479 0.721266 0.249167 5 6 0 -2.158512 1.204474 -0.012832 6 6 0 -3.210726 0.311504 -0.230537 7 1 0 0.989364 -1.037286 1.641674 8 1 0 -3.798923 -1.762131 -0.365834 9 1 0 -1.522005 -2.632026 0.093356 10 6 0 0.734779 -1.161976 0.567670 11 6 0 0.294457 1.651293 0.433353 12 1 0 -2.340653 2.277858 -0.051936 13 1 0 -4.211331 0.689186 -0.433470 14 1 0 0.072810 2.699064 0.146399 15 16 0 1.977272 -0.271063 -0.462542 16 8 0 1.332034 1.285778 -0.483724 17 8 0 3.191276 -0.295010 0.352546 18 1 0 0.689310 1.636423 1.467064 19 1 0 0.851270 -2.244455 0.378034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425603 1.403540 0.000000 4 C 2.798500 2.430868 1.409734 0.000000 5 C 2.422013 2.802143 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804866 2.422829 1.397121 7 H 4.370776 3.157494 2.145778 2.914502 4.203808 8 H 1.089357 2.156408 3.411989 3.887854 3.408270 9 H 2.155873 1.088261 2.164403 3.419360 3.890391 10 C 3.790661 2.513491 1.481913 2.495618 3.782618 11 C 4.300175 3.794371 2.502263 1.502758 2.532940 12 H 3.408576 3.891544 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893456 3.409051 2.157899 14 H 4.858870 4.610616 3.443157 2.194067 2.690344 15 S 5.025709 3.927345 2.745828 3.099457 4.414086 16 O 4.918953 4.189811 2.877038 2.389827 3.523103 17 O 6.240946 5.055764 3.843964 4.189211 5.567960 18 H 4.849153 4.226322 2.907022 2.181020 3.238326 19 H 4.046096 2.656411 2.167972 3.432197 4.594200 6 7 8 9 10 6 C 0.000000 7 H 4.792199 0.000000 8 H 2.159686 5.242440 0.000000 9 H 3.408967 3.353723 2.480308 0.000000 10 C 4.286641 1.110787 4.667554 2.734792 0.000000 11 C 3.810787 3.028431 5.389427 4.664970 2.850686 12 H 2.157655 4.994748 4.306576 4.979784 4.655605 13 H 1.088593 5.859536 2.486687 4.305864 5.375229 14 H 4.077271 4.127497 5.929162 5.564779 3.939962 15 S 5.225757 2.447608 5.966327 4.257711 1.843597 16 O 4.652954 3.167233 5.969117 4.881367 2.730136 17 O 6.457049 2.657299 7.178537 5.267242 2.613864 18 H 4.455058 2.696153 5.920634 4.999663 2.939730 19 H 4.837675 1.753030 4.733949 2.421505 1.105121 11 12 13 14 15 11 C 0.000000 12 H 2.751707 0.000000 13 H 4.688194 2.483724 0.000000 14 H 1.108735 2.457958 4.767570 0.000000 15 S 2.707388 5.030912 6.262725 3.580425 0.000000 16 O 1.432200 3.828745 5.575602 1.995013 1.685389 17 O 3.490872 6.114368 7.508998 4.328025 1.462446 18 H 1.106656 3.449561 5.340933 1.803727 3.003453 19 H 3.935728 5.551988 5.907175 5.009794 2.422545 16 17 18 19 16 O 0.000000 17 O 2.579732 0.000000 18 H 2.083655 3.351480 0.000000 19 H 3.665557 3.045754 4.034034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999764 0.6943225 0.5709792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592054366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785138394555E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074299 0.000058024 0.000127956 2 6 -0.000089462 0.000021412 -0.000135010 3 6 -0.000007355 -0.000034533 -0.000200836 4 6 -0.000005743 -0.000028039 -0.000074394 5 6 0.000001152 0.000002808 0.000191505 6 6 -0.000070830 0.000055881 0.000298377 7 1 -0.000012668 -0.000041071 -0.000055793 8 1 -0.000006666 0.000008273 0.000017145 9 1 -0.000011590 0.000007291 -0.000022687 10 6 0.000007750 -0.000158421 -0.000316366 11 6 0.000044881 -0.000051542 -0.000209369 12 1 0.000004704 -0.000004402 0.000026860 13 1 0.000008321 0.000001331 0.000046671 14 1 0.000003502 -0.000005649 -0.000019829 15 16 0.000547292 0.000000431 0.000200007 16 8 -0.000053400 -0.000173528 -0.000381072 17 8 -0.000288681 0.000318460 0.000578993 18 1 0.000010512 -0.000000510 -0.000023830 19 1 -0.000007420 0.000023785 -0.000048328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578993 RMS 0.000159953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034715798 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64475 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981216 -1.065627 -0.188254 2 6 0 -1.698121 -1.557798 0.059004 3 6 0 -0.634190 -0.669274 0.280209 4 6 0 -0.870701 0.719979 0.246463 5 6 0 -2.159107 1.205074 -0.005677 6 6 0 -3.213602 0.313901 -0.219138 7 1 0 0.986632 -1.054773 1.631138 8 1 0 -3.804155 -1.758821 -0.358364 9 1 0 -1.525272 -2.631972 0.083544 10 6 0 0.734144 -1.167768 0.555131 11 6 0 0.296271 1.649640 0.425415 12 1 0 -2.340478 2.278751 -0.040167 13 1 0 -4.215271 0.693097 -0.413769 14 1 0 0.074216 2.696970 0.137220 15 16 0 1.983840 -0.271040 -0.461020 16 8 0 1.330271 1.281317 -0.494726 17 8 0 3.186459 -0.285999 0.371421 18 1 0 0.694524 1.636517 1.457843 19 1 0 0.848497 -2.248553 0.354411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425919 1.403694 0.000000 4 C 2.798507 2.430645 1.409645 0.000000 5 C 2.421835 2.801813 2.433163 1.399600 0.000000 6 C 1.399305 2.424315 2.805235 2.422987 1.397038 7 H 4.365103 3.151594 2.144921 2.918348 4.204967 8 H 1.089350 2.156382 3.412266 3.887854 3.408115 9 H 2.155709 1.088268 2.164460 3.419149 3.890068 10 C 3.790376 2.512803 1.482031 2.496876 3.783620 11 C 4.300138 3.794669 2.502839 1.502704 2.532263 12 H 3.408422 3.891217 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893815 3.409219 2.157886 14 H 4.857853 4.609810 3.442947 2.193923 2.689592 15 S 5.035629 3.934846 2.749926 3.103395 4.421568 16 O 4.918434 4.187882 2.874793 2.389297 3.524307 17 O 6.241897 5.057094 3.840909 4.181885 5.562426 18 H 4.849977 4.229084 2.910150 2.181150 3.235929 19 H 4.044812 2.655122 2.167485 3.432124 4.593788 6 7 8 9 10 6 C 0.000000 7 H 4.789442 0.000000 8 H 2.159702 5.235021 0.000000 9 H 3.408847 3.345485 2.480117 0.000000 10 C 4.287135 1.110995 4.666901 2.733359 0.000000 11 C 3.810361 3.040430 5.389379 4.665522 2.854180 12 H 2.157548 4.997529 4.306458 4.979464 4.656841 13 H 1.088583 5.856321 2.486762 4.305751 5.375713 14 H 4.076243 4.140033 5.928021 5.564069 3.942886 15 S 5.235845 2.446587 5.977032 4.264320 1.843482 16 O 4.653883 3.177216 5.968531 4.878766 2.730491 17 O 6.455186 2.648989 7.181258 5.271326 2.612492 18 H 4.453653 2.712637 5.921573 5.003618 2.946264 19 H 4.836918 1.753347 4.732341 2.419744 1.105198 11 12 13 14 15 11 C 0.000000 12 H 2.750453 0.000000 13 H 4.687559 2.483692 0.000000 14 H 1.108723 2.457055 4.766424 0.000000 15 S 2.706042 5.037686 6.273816 3.579614 0.000000 16 O 1.432297 3.830913 5.577239 1.995270 1.684666 17 O 3.478908 6.106912 7.507380 4.317292 1.462694 18 H 1.106655 3.444957 5.338450 1.803715 2.997190 19 H 3.937753 5.551732 5.906365 5.010477 2.421670 16 17 18 19 16 O 0.000000 17 O 2.579171 0.000000 18 H 2.083955 3.329583 0.000000 19 H 3.662392 3.052535 4.041663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038625 0.6935774 0.5704689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581956302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785932915593E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062609 0.000051673 0.000118024 2 6 -0.000082484 0.000020837 -0.000120276 3 6 -0.000005793 -0.000031085 -0.000181331 4 6 -0.000006164 -0.000024900 -0.000069591 5 6 0.000006065 -0.000000114 0.000171710 6 6 -0.000059500 0.000048564 0.000269957 7 1 -0.000012335 -0.000037839 -0.000055681 8 1 -0.000005264 0.000007487 0.000015870 9 1 -0.000010907 0.000007252 -0.000020256 10 6 0.000010091 -0.000145403 -0.000287908 11 6 0.000039861 -0.000045751 -0.000191495 12 1 0.000005023 -0.000004689 0.000024085 13 1 0.000009681 0.000000321 0.000042399 14 1 0.000003104 -0.000005288 -0.000018475 15 16 0.000495259 0.000002737 0.000197245 16 8 -0.000040776 -0.000156703 -0.000338236 17 8 -0.000285489 0.000286348 0.000509370 18 1 0.000009071 0.000000012 -0.000021759 19 1 -0.000006833 0.000026541 -0.000043650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509370 RMS 0.000144724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039197874 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91402 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984778 -1.063581 -0.183361 2 6 0 -1.700571 -1.557487 0.054140 3 6 0 -0.634327 -0.670760 0.272389 4 6 0 -0.869852 0.718681 0.243664 5 6 0 -2.159572 1.205627 0.001414 6 6 0 -3.216331 0.316240 -0.207710 7 1 0 0.983891 -1.072602 1.620323 8 1 0 -3.809300 -1.755553 -0.350707 9 1 0 -1.528560 -2.631902 0.073875 10 6 0 0.733524 -1.173604 0.542415 11 6 0 0.298078 1.648049 0.417374 12 1 0 -2.340137 2.279580 -0.028513 13 1 0 -4.219005 0.696924 -0.394028 14 1 0 0.075576 2.694882 0.127759 15 16 0 1.990322 -0.270973 -0.459421 16 8 0 1.328702 1.276903 -0.505556 17 8 0 3.181243 -0.277017 0.390206 18 1 0 0.699564 1.636851 1.448577 19 1 0 0.845729 -2.252518 0.330323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426239 1.403849 0.000000 4 C 2.798521 2.430422 1.409554 0.000000 5 C 2.421655 2.801475 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805603 2.423152 1.396955 7 H 4.359322 3.145533 2.144069 2.922370 4.206252 8 H 1.089342 2.156356 3.412547 3.887861 3.407958 9 H 2.155544 1.088276 2.164518 3.418937 3.889737 10 C 3.790070 2.512090 1.482155 2.498161 3.784631 11 C 4.300112 3.794996 2.503453 1.502651 2.531561 12 H 3.408264 3.890882 3.421234 2.161534 1.089438 13 H 2.160341 3.409653 3.894173 3.409391 2.157873 14 H 4.856810 4.608987 3.442736 2.193773 2.688816 15 S 5.045399 3.942278 2.753935 3.107142 4.428808 16 O 4.918108 4.186111 2.872642 2.388845 3.525643 17 O 6.242393 5.058127 3.837641 4.174237 5.556410 18 H 4.850766 4.231891 2.913375 2.181266 3.233403 19 H 4.043541 2.653863 2.166998 3.432018 4.593342 6 7 8 9 10 6 C 0.000000 7 H 4.786695 0.000000 8 H 2.159718 5.227433 0.000000 9 H 3.408724 3.336964 2.479926 0.000000 10 C 4.287620 1.111202 4.666217 2.731884 0.000000 11 C 3.809923 3.052764 5.389342 4.666109 2.857792 12 H 2.157437 5.000495 4.306338 4.979136 4.658094 13 H 1.088572 5.853115 2.486840 4.305636 5.376183 14 H 4.075185 4.152917 5.926851 5.563343 3.945887 15 S 5.245704 2.445577 5.987604 4.270939 1.843355 16 O 4.654988 3.187230 5.968151 4.876315 2.730836 17 O 6.452783 2.640928 7.183502 5.275205 2.611199 18 H 4.452139 2.729739 5.922473 5.007654 2.953124 19 H 4.836148 1.753679 4.730758 2.418046 1.105273 11 12 13 14 15 11 C 0.000000 12 H 2.749150 0.000000 13 H 4.686901 2.483656 0.000000 14 H 1.108713 2.456128 4.765241 0.000000 15 S 2.704645 5.044193 6.284651 3.578733 0.000000 16 O 1.432388 3.833186 5.579056 1.995514 1.683981 17 O 3.466880 6.098947 7.505148 4.306534 1.462941 18 H 1.106661 3.440157 5.335820 1.803705 2.991037 19 H 3.939788 5.551434 5.905542 5.011082 2.420808 16 17 18 19 16 O 0.000000 17 O 2.578559 0.000000 18 H 2.084230 3.307834 0.000000 19 H 3.659067 3.059545 4.049574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074480 0.6928799 0.5699980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582579560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786646133157E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051508 0.000045356 0.000108177 2 6 -0.000075712 0.000020253 -0.000105699 3 6 -0.000004397 -0.000027791 -0.000162013 4 6 -0.000006994 -0.000021739 -0.000064675 5 6 0.000010196 -0.000002840 0.000151996 6 6 -0.000049034 0.000041617 0.000241656 7 1 -0.000012023 -0.000034520 -0.000055706 8 1 -0.000003890 0.000006720 0.000014621 9 1 -0.000010218 0.000007171 -0.000017842 10 6 0.000012344 -0.000132371 -0.000259355 11 6 0.000034772 -0.000040179 -0.000173248 12 1 0.000005251 -0.000004916 0.000021319 13 1 0.000010927 -0.000000628 0.000038143 14 1 0.000002715 -0.000004943 -0.000017013 15 16 0.000444926 0.000004824 0.000193595 16 8 -0.000029210 -0.000139809 -0.000296574 17 8 -0.000279561 0.000253923 0.000441135 18 1 0.000007677 0.000000441 -0.000019670 19 1 -0.000006263 0.000029433 -0.000038843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444926 RMS 0.000129811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044778866 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18329 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988259 -1.061574 -0.178342 2 6 0 -1.703000 -1.557178 0.049378 3 6 0 -0.634436 -0.672241 0.264536 4 6 0 -0.868933 0.717373 0.240760 5 6 0 -2.159911 1.206131 0.008423 6 6 0 -3.218917 0.318516 -0.196258 7 1 0 0.981141 -1.090791 1.609203 8 1 0 -3.814361 -1.752334 -0.342829 9 1 0 -1.531868 -2.631818 0.064381 10 6 0 0.732921 -1.179483 0.529505 11 6 0 0.299870 1.646526 0.409234 12 1 0 -2.339635 2.280345 -0.017004 13 1 0 -4.222534 0.700660 -0.374256 14 1 0 0.076880 2.692804 0.118023 15 16 0 1.996719 -0.270855 -0.457744 16 8 0 1.327335 1.272554 -0.516201 17 8 0 3.175629 -0.268090 0.408902 18 1 0 0.704413 1.637427 1.439276 19 1 0 0.842966 -2.256336 0.305737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426562 1.404007 0.000000 4 C 2.798543 2.430202 1.409462 0.000000 5 C 2.421472 2.801128 2.433300 1.399817 0.000000 6 C 1.399347 2.424163 2.805970 2.423323 1.396871 7 H 4.353425 3.139297 2.143223 2.926580 4.207678 8 H 1.089335 2.156329 3.412831 3.887876 3.407800 9 H 2.155378 1.088284 2.164575 3.418724 3.889398 10 C 3.789740 2.511352 1.482285 2.499475 3.785651 11 C 4.300098 3.795353 2.504106 1.502600 2.530834 12 H 3.408103 3.890539 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894529 3.409570 2.157860 14 H 4.855746 4.608149 3.442524 2.193616 2.688018 15 S 5.055028 3.949648 2.757857 3.110702 4.435806 16 O 4.917993 4.184518 2.870596 2.388474 3.527113 17 O 6.242435 5.058857 3.834160 4.166281 5.549928 18 H 4.851508 4.234733 2.916694 2.181366 3.230745 19 H 4.042286 2.652638 2.166511 3.431875 4.592857 6 7 8 9 10 6 C 0.000000 7 H 4.783965 0.000000 8 H 2.159736 5.219665 0.000000 9 H 3.408597 3.328130 2.479735 0.000000 10 C 4.288094 1.111408 4.665501 2.730364 0.000000 11 C 3.809474 3.065446 5.389318 4.666734 2.861524 12 H 2.157323 5.003665 4.306215 4.978801 4.659365 13 H 1.088561 5.849927 2.486921 4.305519 5.376640 14 H 4.074100 4.166162 5.925656 5.562603 3.948964 15 S 5.255339 2.444579 5.998053 4.277579 1.843218 16 O 4.656281 3.197279 5.968002 4.874037 2.731174 17 O 6.449848 2.633124 7.185266 5.278867 2.609982 18 H 4.450508 2.747476 5.923319 5.011760 2.960317 19 H 4.835365 1.754027 4.729202 2.416418 1.105348 11 12 13 14 15 11 C 0.000000 12 H 2.747797 0.000000 13 H 4.686220 2.483615 0.000000 14 H 1.108705 2.455177 4.764025 0.000000 15 S 2.703202 5.050430 6.295230 3.577788 0.000000 16 O 1.432470 3.835558 5.581062 1.995743 1.683331 17 O 3.454815 6.090489 7.502309 4.295783 1.463186 18 H 1.106673 3.435160 5.333033 1.803699 2.985010 19 H 3.941826 5.551088 5.904702 5.011598 2.419955 16 17 18 19 16 O 0.000000 17 O 2.577904 0.000000 18 H 2.084480 3.286271 0.000000 19 H 3.655579 3.066771 4.057770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107262 0.6922289 0.5695645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592444712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787279177056E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040938 0.000039134 0.000098232 2 6 -0.000069119 0.000019668 -0.000091471 3 6 -0.000003133 -0.000024629 -0.000142859 4 6 -0.000008168 -0.000018580 -0.000059505 5 6 0.000013554 -0.000005333 0.000132605 6 6 -0.000039394 0.000035090 0.000213578 7 1 -0.000011731 -0.000031102 -0.000055850 8 1 -0.000002545 0.000005979 0.000013362 9 1 -0.000009519 0.000007050 -0.000015486 10 6 0.000014503 -0.000119368 -0.000230620 11 6 0.000029710 -0.000034875 -0.000154721 12 1 0.000005393 -0.000005087 0.000018595 13 1 0.000012056 -0.000001512 0.000033915 14 1 0.000002347 -0.000004617 -0.000015452 15 16 0.000396267 0.000006476 0.000189084 16 8 -0.000018884 -0.000123117 -0.000256411 17 8 -0.000271040 0.000221603 0.000374477 18 1 0.000006352 0.000000778 -0.000017589 19 1 -0.000005710 0.000032443 -0.000033885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396267 RMS 0.000115280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051843135 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45256 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991661 -1.059611 -0.173184 2 6 0 -1.705410 -1.556873 0.044730 3 6 0 -0.634519 -0.673715 0.256649 4 6 0 -0.867948 0.716059 0.237744 5 6 0 -2.160125 1.206584 0.015335 6 6 0 -3.221359 0.320727 -0.184789 7 1 0 0.978385 -1.109353 1.597754 8 1 0 -3.819339 -1.749173 -0.334702 9 1 0 -1.535195 -2.631722 0.055090 10 6 0 0.732333 -1.185400 0.516386 11 6 0 0.301642 1.645073 0.401001 12 1 0 -2.338973 2.281046 -0.005666 13 1 0 -4.225859 0.704303 -0.354467 14 1 0 0.078121 2.690739 0.108018 15 16 0 2.003033 -0.270683 -0.455990 16 8 0 1.326176 1.268281 -0.526651 17 8 0 3.169623 -0.259243 0.427504 18 1 0 0.709057 1.638246 1.429948 19 1 0 0.840207 -2.259988 0.280623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426889 1.404167 0.000000 4 C 2.798574 2.429982 1.409367 0.000000 5 C 2.421287 2.800772 2.433358 1.399929 0.000000 6 C 1.399367 2.424080 2.806336 2.423502 1.396786 7 H 4.347408 3.132876 2.142383 2.930990 4.209259 8 H 1.089327 2.156303 3.413119 3.887900 3.407641 9 H 2.155211 1.088293 2.164633 3.418511 3.889051 10 C 3.789388 2.510586 1.482421 2.500817 3.786681 11 C 4.300099 3.795740 2.504798 1.502552 2.530081 12 H 3.407939 3.890188 3.421196 2.161561 1.089447 13 H 2.160440 3.409536 3.894883 3.409753 2.157846 14 H 4.854664 4.607298 3.442310 2.193454 2.687201 15 S 5.064519 3.956963 2.761697 3.114075 4.442561 16 O 4.918103 4.183119 2.868664 2.388186 3.528718 17 O 6.242021 5.059279 3.830467 4.158029 5.542990 18 H 4.852194 4.237602 2.920102 2.181451 3.227951 19 H 4.041047 2.651449 2.166023 3.431688 4.592330 6 7 8 9 10 6 C 0.000000 7 H 4.781259 0.000000 8 H 2.159754 5.211709 0.000000 9 H 3.408467 3.318962 2.479545 0.000000 10 C 4.288560 1.111612 4.664751 2.728796 0.000000 11 C 3.809013 3.078484 5.389308 4.667398 2.865377 12 H 2.157206 5.007058 4.306090 4.978458 4.660655 13 H 1.088550 5.846766 2.487005 4.305400 5.377084 14 H 4.072992 4.179772 5.924442 5.561851 3.952115 15 S 5.264750 2.443591 6.008382 4.284247 1.843069 16 O 4.657768 3.207367 5.968098 4.871950 2.731506 17 O 6.446388 2.625585 7.186545 5.282297 2.608840 18 H 4.448753 2.765863 5.924101 5.015928 2.967847 19 H 4.834565 1.754391 4.727676 2.414868 1.105423 11 12 13 14 15 11 C 0.000000 12 H 2.746396 0.000000 13 H 4.685515 2.483570 0.000000 14 H 1.108701 2.454204 4.762780 0.000000 15 S 2.701719 5.056395 6.305553 3.576788 0.000000 16 O 1.432543 3.838025 5.583262 1.995955 1.682717 17 O 3.442736 6.081557 7.498870 4.285073 1.463429 18 H 1.106692 3.429966 5.330083 1.803696 2.979119 19 H 3.943861 5.550688 5.903845 5.012012 2.419111 16 17 18 19 16 O 0.000000 17 O 2.577215 0.000000 18 H 2.084705 3.264926 0.000000 19 H 3.651922 3.074204 4.066249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136907 0.6916236 0.5691671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610411520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787833419560E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030894 0.000033078 0.000088046 2 6 -0.000062664 0.000019097 -0.000077753 3 6 -0.000001984 -0.000021621 -0.000123881 4 6 -0.000009644 -0.000015422 -0.000054006 5 6 0.000016190 -0.000007568 0.000113757 6 6 -0.000030566 0.000028999 0.000185833 7 1 -0.000011456 -0.000027579 -0.000056096 8 1 -0.000001231 0.000005270 0.000012069 9 1 -0.000008809 0.000006897 -0.000013210 10 6 0.000016562 -0.000106451 -0.000201660 11 6 0.000024755 -0.000029873 -0.000136023 12 1 0.000005450 -0.000005206 0.000015950 13 1 0.000013065 -0.000002326 0.000029733 14 1 0.000002006 -0.000004315 -0.000013803 15 16 0.000349307 0.000007532 0.000183755 16 8 -0.000009921 -0.000106861 -0.000217986 17 8 -0.000260098 0.000189772 0.000309577 18 1 0.000005108 0.000001021 -0.000015538 19 1 -0.000005175 0.000035555 -0.000028763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349307 RMS 0.000101213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060967997 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72183 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994981 -1.057696 -0.167875 2 6 0 -1.707798 -1.556573 0.040212 3 6 0 -0.634577 -0.675179 0.248730 4 6 0 -0.866901 0.714738 0.234614 5 6 0 -2.160217 1.206988 0.022139 6 6 0 -3.223658 0.322870 -0.173309 7 1 0 0.975626 -1.128297 1.585954 8 1 0 -3.824229 -1.746074 -0.326306 9 1 0 -1.538538 -2.631617 0.046023 10 6 0 0.731761 -1.191350 0.503048 11 6 0 0.303390 1.643695 0.392677 12 1 0 -2.338157 2.281682 0.005478 13 1 0 -4.228980 0.707847 -0.334674 14 1 0 0.079294 2.688690 0.097752 15 16 0 2.009264 -0.270452 -0.454158 16 8 0 1.325229 1.264097 -0.536901 17 8 0 3.163226 -0.250498 0.446010 18 1 0 0.713486 1.639312 1.420601 19 1 0 0.837453 -2.263455 0.254961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427218 1.404329 0.000000 4 C 2.798615 2.429765 1.409270 0.000000 5 C 2.421101 2.800407 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806699 2.423689 1.396700 7 H 4.341270 3.126260 2.141550 2.935610 4.211008 8 H 1.089320 2.156277 3.413410 3.887933 3.407481 9 H 2.155042 1.088302 2.164691 3.418297 3.888694 10 C 3.789012 2.509792 1.482562 2.502189 3.787722 11 C 4.300114 3.796159 2.505529 1.502506 2.529303 12 H 3.407773 3.889828 3.421167 2.161576 1.089453 13 H 2.160490 3.409472 3.895235 3.409943 2.157832 14 H 4.853569 4.606438 3.442095 2.193286 2.686367 15 S 5.073873 3.964222 2.765456 3.117263 4.449074 16 O 4.918446 4.181924 2.866852 2.387983 3.530456 17 O 6.241149 5.059385 3.826562 4.149493 5.535610 18 H 4.852817 4.240492 2.923597 2.181518 3.225022 19 H 4.039826 2.650302 2.165532 3.431453 4.591754 6 7 8 9 10 6 C 0.000000 7 H 4.778586 0.000000 8 H 2.159774 5.203557 0.000000 9 H 3.408332 3.309438 2.479355 0.000000 10 C 4.289017 1.111814 4.663968 2.727178 0.000000 11 C 3.808541 3.091884 5.389314 4.668100 2.869348 12 H 2.157086 5.010691 4.305962 4.978106 4.661966 13 H 1.088539 5.843643 2.487091 4.305279 5.377516 14 H 4.071863 4.193751 5.923213 5.561090 3.955337 15 S 5.273934 2.442614 6.018592 4.290942 1.842908 16 O 4.659450 3.217496 5.968450 4.870066 2.731833 17 O 6.442406 2.618319 7.187333 5.285481 2.607772 18 H 4.446872 2.784909 5.924811 5.020150 2.975715 19 H 4.833747 1.754770 4.726186 2.413407 1.105498 11 12 13 14 15 11 C 0.000000 12 H 2.744945 0.000000 13 H 4.684787 2.483520 0.000000 14 H 1.108700 2.453210 4.761508 0.000000 15 S 2.700202 5.062087 6.315618 3.575739 0.000000 16 O 1.432607 3.840580 5.585656 1.996147 1.682138 17 O 3.430666 6.072168 7.494838 4.274430 1.463670 18 H 1.106718 3.424578 5.326968 1.803698 2.973374 19 H 3.945884 5.550226 5.902969 5.012311 2.418274 16 17 18 19 16 O 0.000000 17 O 2.576498 0.000000 18 H 2.084904 3.243830 0.000000 19 H 3.648094 3.081836 4.075005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163354 0.6910636 0.5688048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635647399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310471664E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021383 0.000027255 0.000077539 2 6 -0.000056337 0.000018547 -0.000064690 3 6 -0.000000936 -0.000018782 -0.000105122 4 6 -0.000011371 -0.000012280 -0.000048142 5 6 0.000018146 -0.000009530 0.000095626 6 6 -0.000022538 0.000023358 0.000158541 7 1 -0.000011201 -0.000023945 -0.000056427 8 1 0.000000046 0.000004598 0.000010728 9 1 -0.000008091 0.000006719 -0.000011038 10 6 0.000018520 -0.000093689 -0.000172480 11 6 0.000019975 -0.000025212 -0.000117260 12 1 0.000005430 -0.000005276 0.000013408 13 1 0.000013950 -0.000003068 0.000025618 14 1 0.000001698 -0.000004040 -0.000012082 15 16 0.000304096 0.000007891 0.000177654 16 8 -0.000002391 -0.000091228 -0.000181483 17 8 -0.000246909 0.000158768 0.000246619 18 1 0.000003955 0.000001172 -0.000013538 19 1 -0.000004661 0.000038745 -0.000023470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304096 RMS 0.000087706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073045451 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99110 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998218 -1.055832 -0.162410 2 6 0 -1.710162 -1.556281 0.035834 3 6 0 -0.634608 -0.676630 0.240782 4 6 0 -0.865794 0.713415 0.231368 5 6 0 -2.160191 1.207342 0.028826 6 6 0 -3.225814 0.324944 -0.161824 7 1 0 0.972868 -1.147628 1.573782 8 1 0 -3.829029 -1.743044 -0.317630 9 1 0 -1.541892 -2.631504 0.037203 10 6 0 0.731206 -1.197327 0.489482 11 6 0 0.305109 1.642394 0.384269 12 1 0 -2.337192 2.282255 0.016414 13 1 0 -4.231896 0.711289 -0.314892 14 1 0 0.080392 2.686660 0.087230 15 16 0 2.015411 -0.270160 -0.452246 16 8 0 1.324493 1.260010 -0.546945 17 8 0 3.156443 -0.241873 0.464416 18 1 0 0.717694 1.640624 1.411239 19 1 0 0.834703 -2.266716 0.228734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400162 0.000000 6 C 1.399407 2.423897 2.807061 2.423882 1.396613 7 H 4.335010 3.119444 2.140726 2.940447 4.212936 8 H 1.089312 2.156250 3.413705 3.887975 3.407320 9 H 2.154872 1.088312 2.164750 3.418083 3.888329 10 C 3.788613 2.508968 1.482709 2.503590 3.788775 11 C 4.300145 3.796610 2.506298 1.502463 2.528500 12 H 3.407603 3.889460 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895584 3.410140 2.157817 14 H 4.852464 4.605569 3.441878 2.193112 2.685517 15 S 5.083085 3.971425 2.769135 3.120270 4.455344 16 O 4.919026 4.180939 2.865164 2.387864 3.532323 17 O 6.239814 5.059169 3.822446 4.140685 5.527799 18 H 4.853374 4.243397 2.927176 2.181569 3.221959 19 H 4.038628 2.649201 2.165039 3.431162 4.591126 6 7 8 9 10 6 C 0.000000 7 H 4.775953 0.000000 8 H 2.159796 5.195207 0.000000 9 H 3.408194 3.299543 2.479165 0.000000 10 C 4.289466 1.112014 4.663151 2.725509 0.000000 11 C 3.808059 3.105651 5.389337 4.668841 2.873438 12 H 2.156962 5.014578 4.305833 4.977747 4.663299 13 H 1.088528 5.840568 2.487180 4.305155 5.377938 14 H 4.070716 4.208101 5.921973 5.560322 3.958626 15 S 5.282890 2.441646 6.028680 4.297664 1.842735 16 O 4.661326 3.227668 5.969062 4.868396 2.732156 17 O 6.437908 2.611337 7.187623 5.288402 2.606778 18 H 4.444862 2.804618 5.925444 5.024419 2.983921 19 H 4.832912 1.755163 4.724737 2.412045 1.105574 11 12 13 14 15 11 C 0.000000 12 H 2.743446 0.000000 13 H 4.684037 2.483466 0.000000 14 H 1.108702 2.452197 4.760212 0.000000 15 S 2.698658 5.067506 6.325421 3.574649 0.000000 16 O 1.432662 3.843214 5.588238 1.996320 1.681594 17 O 3.418624 6.062339 7.490220 4.263879 1.463907 18 H 1.106751 3.418999 5.323686 1.803703 2.967784 19 H 3.947886 5.549697 5.902074 5.012478 2.417445 16 17 18 19 16 O 0.000000 17 O 2.575761 0.000000 18 H 2.085080 3.223006 0.000000 19 H 3.644087 3.089661 4.084031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186546 0.6905488 0.5684771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667582986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_IRC_pm6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788712176300E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012414 0.000021711 0.000066688 2 6 -0.000050156 0.000018024 -0.000052396 3 6 0.000000020 -0.000016123 -0.000086628 4 6 -0.000013296 -0.000009178 -0.000041909 5 6 0.000019463 -0.000011216 0.000078340 6 6 -0.000015306 0.000018180 0.000131811 7 1 -0.000010969 -0.000020201 -0.000056829 8 1 0.000001281 0.000003969 0.000009321 9 1 -0.000007366 0.000006519 -0.000008994 10 6 0.000020385 -0.000081141 -0.000143142 11 6 0.000015428 -0.000020928 -0.000098558 12 1 0.000005341 -0.000005303 0.000010979 13 1 0.000014713 -0.000003737 0.000021611 14 1 0.000001428 -0.000003795 -0.000010298 15 16 0.000260635 0.000007530 0.000170820 16 8 0.000003713 -0.000076412 -0.000147017 17 8 -0.000231632 0.000128883 0.000185808 18 1 0.000002897 0.000001227 -0.000011604 19 1 -0.000004165 0.000041990 -0.000018005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260635 RMS 0.000074881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089539079 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26037 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26037 2 -0.07510 -13.99110 3 -0.07506 -13.72183 4 -0.07500 -13.45256 5 -0.07494 -13.18329 6 -0.07487 -12.91402 7 -0.07479 -12.64475 8 -0.07470 -12.37548 9 -0.07460 -12.10621 10 -0.07450 -11.83694 11 -0.07439 -11.56767 12 -0.07426 -11.29840 13 -0.07414 -11.02914 14 -0.07400 -10.75987 15 -0.07385 -10.49061 16 -0.07370 -10.22136 17 -0.07353 -9.95211 18 -0.07336 -9.68286 19 -0.07318 -9.41363 20 -0.07299 -9.14440 21 -0.07278 -8.87518 22 -0.07257 -8.60598 23 -0.07234 -8.33678 24 -0.07209 -8.06759 25 -0.07183 -7.79843 26 -0.07156 -7.52929 27 -0.07125 -7.26021 28 -0.07092 -6.99120 29 -0.07056 -6.72229 30 -0.07015 -6.45346 31 -0.06967 -6.18464 32 -0.06911 -5.91579 33 -0.06845 -5.64688 34 -0.06767 -5.37797 35 -0.06674 -5.10915 36 -0.06563 -4.84060 37 -0.06426 -4.57235 38 -0.06253 -4.30413 39 -0.06031 -4.03596 40 -0.05742 -3.76790 41 -0.05367 -3.49943 42 -0.04899 -3.23052 43 -0.04347 -2.96139 44 -0.03735 -2.69218 45 -0.03091 -2.42295 46 -0.02447 -2.15370 47 -0.01835 -1.88445 48 -0.01287 -1.61520 49 -0.00830 -1.34596 50 -0.00479 -1.07673 51 -0.00238 -0.80751 52 -0.00092 -0.53832 53 -0.00020 -0.26919 54 0.00000 0.00000 55 -0.00015 0.26919 56 -0.00050 0.53836 57 -0.00098 0.80757 58 -0.00151 1.07680 59 -0.00207 1.34603 60 -0.00262 1.61526 61 -0.00315 1.88450 62 -0.00365 2.15374 63 -0.00411 2.42298 64 -0.00455 2.69222 65 -0.00494 2.96147 66 -0.00531 3.23072 67 -0.00564 3.49997 68 -0.00595 3.76923 69 -0.00623 4.03849 70 -0.00649 4.30775 71 -0.00673 4.57702 72 -0.00695 4.84628 73 -0.00716 5.11555 74 -0.00734 5.38481 75 -0.00752 5.65408 76 -0.00768 5.92335 77 -0.00784 6.19262 78 -0.00798 6.46189 79 -0.00811 6.73116 80 -0.00823 7.00043 81 -0.00835 7.26970 82 -0.00846 7.53897 83 -0.00856 7.80823 84 -0.00865 8.07749 85 -0.00874 8.34675 86 -0.00882 8.61601 87 -0.00890 8.88526 88 -0.00897 9.15450 89 -0.00904 9.42375 90 -0.00910 9.69300 91 -0.00917 9.96224 92 -0.00922 10.23149 93 -0.00928 10.50074 94 -0.00933 10.76999 95 -0.00938 11.03924 96 -0.00943 11.30849 97 -0.00948 11.57774 98 -0.00952 11.84699 99 -0.00956 12.11623 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998218 -1.055832 -0.162410 2 6 0 -1.710162 -1.556281 0.035834 3 6 0 -0.634608 -0.676630 0.240782 4 6 0 -0.865794 0.713415 0.231368 5 6 0 -2.160191 1.207342 0.028826 6 6 0 -3.225814 0.324944 -0.161824 7 1 0 0.972868 -1.147628 1.573782 8 1 0 -3.829029 -1.743044 -0.317630 9 1 0 -1.541892 -2.631504 0.037203 10 6 0 0.731206 -1.197327 0.489482 11 6 0 0.305109 1.642394 0.384269 12 1 0 -2.337192 2.282255 0.016414 13 1 0 -4.231896 0.711289 -0.314892 14 1 0 0.080392 2.686660 0.087230 15 16 0 2.015411 -0.270160 -0.452246 16 8 0 1.324493 1.260010 -0.546945 17 8 0 3.156443 -0.241873 0.464416 18 1 0 0.717694 1.640624 1.411239 19 1 0 0.834703 -2.266716 0.228734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427552 1.404494 0.000000 4 C 2.798665 2.429549 1.409170 0.000000 5 C 2.420912 2.800033 2.433450 1.400162 0.000000 6 C 1.399407 2.423897 2.807061 2.423882 1.396613 7 H 4.335010 3.119444 2.140726 2.940447 4.212936 8 H 1.089312 2.156250 3.413705 3.887975 3.407320 9 H 2.154872 1.088312 2.164750 3.418083 3.888329 10 C 3.788613 2.508968 1.482709 2.503590 3.788775 11 C 4.300145 3.796610 2.506298 1.502463 2.528500 12 H 3.407603 3.889460 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895584 3.410140 2.157817 14 H 4.852464 4.605569 3.441878 2.193112 2.685517 15 S 5.083085 3.971425 2.769135 3.120270 4.455344 16 O 4.919026 4.180939 2.865164 2.387864 3.532323 17 O 6.239814 5.059169 3.822446 4.140685 5.527799 18 H 4.853374 4.243397 2.927176 2.181569 3.221959 19 H 4.038628 2.649201 2.165039 3.431162 4.591126 6 7 8 9 10 6 C 0.000000 7 H 4.775953 0.000000 8 H 2.159796 5.195207 0.000000 9 H 3.408194 3.299543 2.479165 0.000000 10 C 4.289466 1.112014 4.663151 2.725509 0.000000 11 C 3.808059 3.105651 5.389337 4.668841 2.873438 12 H 2.156962 5.014578 4.305833 4.977747 4.663299 13 H 1.088528 5.840568 2.487180 4.305155 5.377938 14 H 4.070716 4.208101 5.921973 5.560322 3.958626 15 S 5.282890 2.441646 6.028680 4.297664 1.842735 16 O 4.661326 3.227668 5.969062 4.868396 2.732156 17 O 6.437908 2.611337 7.187623 5.288402 2.606778 18 H 4.444862 2.804618 5.925444 5.024419 2.983921 19 H 4.832912 1.755163 4.724737 2.412045 1.105574 11 12 13 14 15 11 C 0.000000 12 H 2.743446 0.000000 13 H 4.684037 2.483466 0.000000 14 H 1.108702 2.452197 4.760212 0.000000 15 S 2.698658 5.067506 6.325421 3.574649 0.000000 16 O 1.432662 3.843214 5.588238 1.996320 1.681594 17 O 3.418624 6.062339 7.490220 4.263879 1.463907 18 H 1.106751 3.418999 5.323686 1.803703 2.967784 19 H 3.947886 5.549697 5.902074 5.012478 2.417445 16 17 18 19 16 O 0.000000 17 O 2.575761 0.000000 18 H 2.085080 3.223006 0.000000 19 H 3.644087 3.089661 4.084031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186546 0.6905488 0.5684771 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30217 -0.22923 -0.15383 0.35748 2 1PX 0.01737 0.09431 -0.04622 0.06416 0.04712 3 1PY 0.00841 0.07322 -0.04411 -0.11119 -0.02611 4 1PZ 0.00293 0.01751 -0.00911 0.00794 0.00683 5 2 C 1S 0.06073 0.31983 -0.18967 0.18541 0.29811 6 1PX 0.02466 -0.00466 0.04358 0.16766 -0.10222 7 1PY 0.02584 0.12445 -0.04972 0.00395 0.00083 8 1PZ 0.00383 0.00281 0.00424 0.02923 -0.01819 9 3 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03683 10 1PX 0.04760 -0.09596 0.09323 0.10713 -0.06891 11 1PY 0.02417 0.05704 0.05538 -0.10273 -0.17203 12 1PZ 0.00141 -0.01475 0.00954 0.02034 -0.02316 13 4 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 14 1PX 0.04660 -0.05871 0.14958 0.11664 -0.00007 15 1PY -0.02645 -0.06623 0.07162 -0.16305 -0.10424 16 1PZ -0.00126 -0.01547 0.00450 0.02397 -0.01488 17 5 C 1S 0.04815 0.32923 -0.11855 -0.29846 -0.26227 18 1PX 0.02384 0.04086 0.06018 0.06627 -0.14617 19 1PY -0.01831 -0.11655 0.06893 0.03518 -0.03610 20 1PZ 0.00207 0.00357 0.00686 0.01322 -0.02762 21 6 C 1S 0.02881 0.30162 -0.21277 -0.33313 0.10967 22 1PX 0.01766 0.11454 -0.04880 -0.04825 -0.04807 23 1PY -0.00432 -0.03870 0.04145 -0.02003 -0.15582 24 1PZ 0.00245 0.01721 -0.00751 -0.00752 -0.01235 25 7 H 1S 0.09896 0.02961 -0.00319 0.17469 -0.01940 26 8 H 1S 0.00656 0.08521 -0.07514 -0.05973 0.15280 27 9 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 28 10 C 1S 0.23487 0.08871 -0.00196 0.43909 -0.02210 29 1PX 0.04593 -0.10118 -0.01378 -0.11261 0.00121 30 1PY 0.07173 0.02126 0.03085 0.00935 -0.02649 31 1PZ -0.03330 -0.00534 -0.00202 -0.01549 -0.01503 32 11 C 1S 0.15807 0.18677 0.35684 -0.09999 -0.26153 33 1PX 0.04587 -0.04497 0.11265 -0.03329 0.18873 34 1PY -0.07023 -0.05382 -0.06270 -0.03247 0.00745 35 1PZ -0.03589 -0.02637 -0.10537 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0.00889 21 6 C 1S -0.39214 -0.08416 -0.20628 -0.03460 0.07603 22 1PX -0.08592 -0.04075 0.07001 0.02407 -0.09916 23 1PY 0.04439 -0.01697 -0.05892 -0.02752 0.08879 24 1PZ -0.01004 -0.00588 0.00908 0.00427 -0.01611 25 7 H 1S 0.06085 0.20827 -0.04548 -0.07277 0.44249 26 8 H 1S -0.25177 -0.17507 0.12667 0.01193 0.06485 27 9 H 1S 0.08226 0.04237 0.48277 -0.03477 -0.03310 28 10 C 1S -0.04120 -0.17132 0.01749 0.15664 -0.36097 29 1PX -0.05447 -0.02445 0.05147 -0.01300 0.04422 30 1PY 0.12540 0.05460 -0.02838 -0.05703 0.18799 31 1PZ -0.02939 -0.11425 0.02822 -0.03000 -0.27589 32 11 C 1S 0.12906 -0.42635 -0.07802 0.11067 0.07377 33 1PX -0.01872 -0.02890 0.06802 0.04045 -0.00150 34 1PY 0.24711 -0.27025 0.00078 0.09473 0.02339 35 1PZ -0.03755 -0.15569 0.00401 -0.03826 0.07366 36 12 H 1S -0.14846 -0.13054 0.44020 -0.07003 0.17439 37 13 H 1S 0.22757 0.04087 0.22703 0.05557 -0.16996 38 14 H 1S -0.30205 0.46633 0.05160 -0.13901 -0.05633 39 15 S 1S -0.00119 -0.00958 -0.00465 -0.04789 -0.00215 40 1PX 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0.10193 -0.18253 0.30508 0.02019 -0.00367 22 1PX -0.12550 -0.03272 -0.28009 0.35787 -0.00339 23 1PY 0.11051 -0.20643 -0.05338 -0.18298 0.00491 24 1PZ -0.01681 -0.00972 -0.04683 0.05295 -0.00005 25 7 H 1S 0.10888 0.07453 -0.03572 0.11434 -0.08585 26 8 H 1S -0.02372 0.55344 0.08945 -0.20377 0.00819 27 9 H 1S -0.00263 -0.10072 0.43330 0.22856 0.00320 28 10 C 1S -0.21628 -0.12541 0.05302 -0.15254 0.10983 29 1PX -0.03306 0.01883 -0.01334 0.02966 0.08209 30 1PY 0.09153 0.06974 0.00567 0.06531 -0.08533 31 1PZ 0.03485 -0.00534 0.00622 -0.03894 0.02087 32 11 C 1S 0.14231 -0.01865 -0.00148 0.08052 0.05039 33 1PX 0.04232 0.03537 -0.02390 0.01007 0.03979 34 1PY 0.10499 0.02609 0.03418 0.03067 -0.00156 35 1PZ -0.04171 0.00229 -0.01724 0.02825 -0.02482 36 12 H 1S 0.17306 -0.26608 -0.23790 -0.24620 0.01492 37 13 H 1S -0.21054 0.16025 -0.41574 0.32118 -0.00169 38 14 H 1S -0.16856 0.01103 -0.02409 -0.05440 -0.02916 39 15 S 1S -0.02117 -0.00386 -0.00120 -0.00245 -0.01774 40 1PX -0.00547 -0.00277 0.00181 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845719 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779398 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562151 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699611 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863603 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810688 Mulliken charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092983 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.207907 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018025 12 H 0.149116 13 H 0.151022 14 H 0.154281 15 S 1.220602 16 O -0.562151 17 O -0.699611 18 H 0.136397 19 H 0.189312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.092983 4 C -0.102346 5 C 0.025681 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 S 1.220602 16 O -0.562151 17 O -0.699611 APT charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092983 4 C -0.102346 5 C -0.123435 6 C -0.167083 7 H 0.207907 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018025 12 H 0.149116 13 H 0.151022 14 H 0.154281 15 S 1.220602 16 O -0.562151 17 O -0.699611 18 H 0.136397 19 H 0.189312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.092983 4 C -0.102346 5 C 0.025681 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 S 1.220602 16 O -0.562151 17 O -0.699611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0452 Y= -0.9982 Z= -0.6138 Tot= 4.2115 N-N= 3.410667582986D+02 E-N=-6.103377316169D+02 KE=-3.436847974298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159760 -0.937889 2 O -1.112294 -1.079594 3 O -1.071541 -0.938549 4 O -1.004083 -0.990069 5 O -0.982657 -0.936464 6 O -0.916753 -0.876758 7 O -0.870834 -0.846040 8 O -0.806704 -0.727211 9 O -0.787762 -0.760763 10 O -0.716875 -0.689344 11 O -0.653528 -0.585869 12 O -0.621494 -0.559815 13 O -0.610649 -0.550943 14 O -0.586608 -0.584600 15 O -0.563173 -0.500542 16 O -0.544525 -0.497310 17 O -0.535538 -0.492256 18 O -0.527465 -0.491689 19 O -0.518536 -0.446861 20 O -0.494398 -0.437370 21 O -0.476437 -0.434498 22 O -0.468014 -0.421066 23 O -0.456272 -0.360014 24 O -0.448989 -0.416119 25 O -0.406938 -0.292103 26 O -0.399256 -0.282677 27 O -0.366315 -0.388642 28 O -0.359073 -0.383914 29 O -0.326051 -0.275271 30 V -0.005194 -0.252429 31 V -0.002215 -0.275475 32 V 0.010353 -0.147060 33 V 0.030734 -0.158007 34 V 0.044785 -0.116268 35 V 0.083326 -0.234825 36 V 0.112775 -0.148425 37 V 0.123378 -0.197966 38 V 0.133293 -0.196823 39 V 0.156985 -0.230158 40 V 0.164072 -0.217076 41 V 0.168722 -0.170913 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228183 45 V 0.190264 -0.240749 46 V 0.195213 -0.245289 47 V 0.199050 -0.258036 48 V 0.204284 -0.250296 49 V 0.207757 -0.123940 50 V 0.209971 -0.213517 51 V 0.213682 -0.148751 52 V 0.215012 -0.226643 53 V 0.217785 -0.228647 54 V 0.221410 -0.192293 55 V 0.230005 -0.123154 56 V 0.234150 -0.106424 57 V 0.266205 -0.030337 Total kinetic energy from orbitals=-3.436847974298D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 -5.621 95.101 11.358 -2.423 30.589 This type of calculation cannot be archived. THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 5 minutes 0.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:38:39 2018.