Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS \Endo\IRC PM6 3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60035 -0.70397 1.45252 C 0.99058 -1.35669 0.29099 C 0.99059 1.3567 0.29098 C 0.60035 0.70399 1.4525 H 0.13858 -1.24937 2.27029 H 0.13858 1.24941 2.27026 C -0.62253 -0.69969 -0.95583 H -0.29518 -1.41442 -1.68647 C -0.6225 0.69966 -0.95584 H -0.29513 1.41435 -1.68651 H 0.83624 2.43009 0.18891 H 0.83626 -2.43009 0.18894 O -1.74924 -1.16425 -0.24385 C -2.404 0.00002 0.32813 H -3.44955 0.00002 -0.00438 H -2.23768 0.00003 1.41332 O -1.74922 1.16426 -0.24389 C 2.08102 -0.77129 -0.57425 H 3.05458 -1.13693 -0.18254 H 2.01842 -1.15698 -1.6086 C 2.08105 0.77127 -0.57424 H 2.0185 1.15699 -1.60858 H 3.05461 1.13688 -0.18248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600345 -0.703968 1.452522 2 6 0 0.990580 -1.356694 0.290990 3 6 0 0.990592 1.356699 0.290976 4 6 0 0.600345 0.703986 1.452503 5 1 0 0.138584 -1.249370 2.270289 6 1 0 0.138577 1.249406 2.270255 7 6 0 -0.622527 -0.699691 -0.955828 8 1 0 -0.295176 -1.414418 -1.686469 9 6 0 -0.622503 0.699658 -0.955839 10 1 0 -0.295130 1.414345 -1.686512 11 1 0 0.836243 2.430089 0.188909 12 1 0 0.836259 -2.430088 0.188942 13 8 0 -1.749236 -1.164249 -0.243850 14 6 0 -2.403998 0.000019 0.328130 15 1 0 -3.449553 0.000023 -0.004375 16 1 0 -2.237676 0.000034 1.413315 17 8 0 -1.749219 1.164256 -0.243893 18 6 0 2.081020 -0.771287 -0.574251 19 1 0 3.054585 -1.136930 -0.182540 20 1 0 2.018416 -1.156984 -1.608598 21 6 0 2.081047 0.771272 -0.574239 22 1 0 2.018495 1.156989 -1.608580 23 1 0 3.054609 1.136878 -0.182483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388341 0.000000 3 C 2.397463 2.713393 0.000000 4 C 1.407954 2.397457 1.388334 0.000000 5 H 1.086015 2.157554 3.381596 2.167394 0.000000 6 H 2.167392 3.381591 2.157542 1.086016 2.498776 7 C 2.701034 2.142037 2.895758 3.043975 3.359951 8 H 3.340653 2.359416 3.639035 3.891367 3.983883 9 C 3.043965 2.895721 2.142038 2.701016 3.845239 10 H 3.891357 3.638986 2.359420 3.340644 4.789547 11 H 3.387430 3.791301 1.089223 2.152150 4.284541 12 H 2.152157 1.089221 3.791304 3.387427 2.492559 13 O 2.934292 2.798157 3.761366 3.447963 3.145156 14 C 3.284194 3.655846 3.655845 3.284183 3.434775 15 H 4.361173 4.652172 4.652170 4.361162 4.428296 16 H 2.924298 3.677222 3.677213 2.924286 2.818160 17 O 3.447976 3.761354 2.798157 2.934290 3.963648 18 C 2.510924 1.510100 2.542828 2.911453 3.477503 19 H 2.980634 2.129001 3.271463 3.476439 3.812096 20 H 3.403910 2.169047 3.314122 3.852853 4.311388 21 C 2.911455 2.542829 1.510104 2.510914 3.993432 22 H 3.852876 3.314148 2.169051 3.403908 4.936624 23 H 3.476401 3.271436 2.129002 2.980602 4.495939 6 7 8 9 10 6 H 0.000000 7 C 3.845240 0.000000 8 H 4.789547 1.073233 0.000000 9 C 3.359933 1.399349 2.260593 0.000000 10 H 3.983881 2.260583 2.828763 1.073235 0.000000 11 H 2.492539 3.637850 4.424634 2.536292 2.414321 12 H 4.284542 2.536302 2.414311 3.637832 4.424594 13 O 3.963621 1.411453 2.063498 2.291420 3.293151 14 C 3.434750 2.304730 3.241353 2.304733 3.241362 15 H 4.428270 3.063811 3.844500 3.063819 3.844512 16 H 2.818130 2.951467 3.922071 2.951465 3.922077 17 O 3.145149 2.291415 3.293148 1.411456 2.063509 18 C 3.993432 2.731281 2.701287 3.101342 3.414704 19 H 4.495988 3.782896 3.682350 4.182347 4.471188 20 H 4.936599 2.758588 2.329172 3.293580 3.459812 21 C 3.477492 3.101396 3.414781 2.731287 2.701280 22 H 4.311380 3.293682 3.459953 2.758640 2.329199 23 H 3.812064 4.182389 4.471258 3.782908 3.682369 11 12 13 14 15 11 H 0.000000 12 H 4.860177 0.000000 13 O 4.448736 2.911089 0.000000 14 C 4.052627 4.052661 1.453064 0.000000 15 H 4.930581 4.930618 2.074598 1.097153 0.000000 16 H 4.105279 4.105321 2.083345 1.097857 1.865071 17 O 2.911059 4.448747 2.328505 1.453064 2.074595 18 C 3.518621 2.209867 3.864511 4.639460 5.613102 19 H 4.216947 2.594461 4.804290 5.599068 6.605166 20 H 4.182781 2.499888 4.007217 4.964606 5.814713 21 C 2.209888 3.518615 4.304238 4.639475 5.613119 22 H 2.499894 4.182809 4.631029 4.964662 5.814774 23 H 2.594509 4.216904 5.326901 5.599068 6.605171 16 17 18 19 20 16 H 0.000000 17 O 2.083349 0.000000 18 C 4.816273 4.304207 0.000000 19 H 5.643356 5.326890 1.111288 0.000000 20 H 5.346491 4.630945 1.105692 1.762864 0.000000 21 C 4.816279 3.864518 1.542559 2.177714 2.189062 22 H 5.346530 4.007255 2.189062 2.892946 2.313973 23 H 5.643338 4.804299 2.177717 2.273808 2.892975 21 22 23 21 C 0.000000 22 H 1.105691 0.000000 23 H 1.111289 1.762864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533554 1.0814304 0.9942829 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134487635247 -1.330306726315 2.744868781991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.871924912714 -2.563780106129 0.549891407408 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 1.871947589427 2.563789554760 0.549864951243 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 1.134487635247 1.330340741386 2.744832877195 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.261885806400 -2.360967138643 4.290224452503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.261872578317 2.361035168784 4.290160201814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.176405540327 -1.322224367645 -1.806253150144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.557801801001 -2.672862657424 -3.186964541602 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 C9 Shell 9 SP 6 bf 24 - 27 -1.176360186900 1.322162006683 -1.806273937131 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 H10 Shell 10 S 6 bf 28 - 28 -0.557714873599 2.672724707416 -3.187045799825 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 H11 Shell 11 S 6 bf 29 - 29 1.580270250543 4.592202688538 0.356986274037 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 H12 Shell 12 S 6 bf 30 - 30 1.580300486161 -4.592200798812 0.357048635000 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 O13 Shell 13 SP 6 bf 31 - 34 -3.305576981784 -2.200111760486 -0.460809717504 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 C14 Shell 14 SP 6 bf 35 - 38 -4.542897844005 0.000035904797 0.620075835984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -6.518710450874 0.000043463701 -0.008267551831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.228594814131 0.000064250689 2.670778289499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -3.305544856440 2.200124988569 -0.460890975728 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 C18 Shell 18 SP 6 bf 45 - 48 3.932557877058 -1.457521199855 -1.085177121536 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 H19 Shell 19 S 6 bf 49 - 49 5.772329099620 -2.148486332262 -0.344950608297 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 H20 Shell 20 S 6 bf 50 - 50 3.814253462235 -2.186382900131 -3.039809677908 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 C21 Shell 21 SP 6 bf 51 - 54 3.932608899663 1.457492853963 -1.085154444822 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 H22 Shell 22 S 6 bf 55 - 55 3.814402750599 2.186392348761 -3.039775662837 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 H23 Shell 23 S 6 bf 56 - 56 5.772374453048 2.148388066503 -0.344842893907 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 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1415049115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377598706E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07833 0.31889 -0.02256 0.34729 -0.26098 2 1PX -0.00693 0.04182 0.00276 -0.00624 0.03271 3 1PY 0.01518 0.05627 0.01637 0.08246 -0.06033 4 1PZ -0.03269 -0.10651 0.01277 0.00626 -0.00111 5 2 C 1S 0.07847 0.34277 -0.04739 0.07193 -0.02303 6 1PX -0.01942 0.03424 0.01568 -0.03919 0.12763 7 1PY 0.02806 0.10655 0.00219 0.03781 -0.01318 8 1PZ -0.00058 0.01494 0.00397 0.14889 -0.11340 9 3 C 1S 0.07847 0.34277 0.04739 0.07198 -0.02306 10 1PX -0.01942 0.03423 -0.01568 -0.03919 0.12763 11 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01318 12 1PZ -0.00058 0.01495 -0.00397 0.14889 -0.11340 13 4 C 1S 0.07833 0.31890 0.02256 0.34732 -0.26100 14 1PX -0.00693 0.04182 -0.00276 -0.00624 0.03271 15 1PY -0.01518 -0.05627 0.01637 -0.08244 0.06031 16 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 17 5 H 1S 0.02534 0.09111 -0.01099 0.14478 -0.11113 18 6 H 1S 0.02534 0.09111 0.01099 0.14479 -0.11114 19 7 C 1S 0.29773 0.08228 -0.15946 -0.34012 -0.26038 20 1PX -0.13708 0.09795 0.12178 -0.00284 0.00100 21 1PY 0.07175 0.01742 0.11267 -0.07173 -0.05842 22 1PZ 0.09574 -0.00357 -0.07638 0.05882 0.00780 23 8 H 1S 0.07465 0.05562 -0.06660 -0.15763 -0.09791 24 9 C 1S 0.29772 0.08228 0.15946 -0.34011 -0.26039 25 1PX -0.13708 0.09794 -0.12178 -0.00283 0.00100 26 1PY -0.07174 -0.01742 0.11267 0.07174 0.05842 27 1PZ 0.09574 -0.00357 0.07638 0.05882 0.00780 28 10 H 1S 0.07465 0.05562 0.06660 -0.15762 -0.09791 29 11 H 1S 0.02763 0.10993 0.02649 0.00902 -0.00932 30 12 H 1S 0.02763 0.10993 -0.02649 0.00899 -0.00930 31 13 O 1S 0.46980 -0.14655 -0.62342 0.04735 0.07251 32 1PX 0.06624 0.03277 -0.06257 -0.16027 -0.15763 33 1PY 0.21022 -0.05235 -0.08800 0.04662 0.05142 34 1PZ -0.02415 -0.00930 0.02665 0.13810 0.10539 35 14 C 1S 0.32743 -0.12254 0.00000 0.32582 0.30497 36 1PX 0.15188 -0.02441 0.00000 -0.02602 -0.03261 37 1PY 0.00000 0.00000 0.24857 0.00000 0.00000 38 1PZ -0.11809 0.03799 -0.00001 0.03216 0.00050 39 15 H 1S 0.09841 -0.04773 0.00000 0.15051 0.14911 40 16 H 1S 0.10655 -0.03309 0.00000 0.16312 0.12537 41 17 O 1S 0.46979 -0.14654 0.62343 0.04734 0.07252 42 1PX 0.06624 0.03277 0.06257 -0.16027 -0.15764 43 1PY -0.21022 0.05235 -0.08800 -0.04661 -0.05142 44 1PZ -0.02414 -0.00930 -0.02665 0.13810 0.10539 45 18 C 1S 0.05196 0.35854 -0.01637 -0.16228 0.36137 46 1PX -0.01963 -0.06176 0.00807 -0.01088 0.05265 47 1PY 0.00818 0.05601 0.01025 -0.02744 0.06886 48 1PZ 0.00953 0.05335 -0.00312 0.05527 -0.03079 49 19 H 1S 0.01688 0.13861 -0.00628 -0.06364 0.16934 50 20 H 1S 0.02106 0.13601 -0.00917 -0.09984 0.16258 51 21 C 1S 0.05196 0.35854 0.01636 -0.16225 0.36135 52 1PX -0.01963 -0.06177 -0.00807 -0.01089 0.05265 53 1PY -0.00818 -0.05601 0.01026 0.02746 -0.06887 54 1PZ 0.00953 0.05334 0.00312 0.05528 -0.03080 55 22 H 1S 0.02106 0.13601 0.00917 -0.09983 0.16258 56 23 H 1S 0.01688 0.13861 0.00628 -0.06362 0.16933 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S 0.22650 -0.04021 -0.13054 0.27366 -0.19908 2 1PX 0.03161 -0.01985 -0.01664 -0.02372 0.07300 3 1PY -0.16124 -0.00339 0.08821 -0.18278 -0.22226 4 1PZ -0.09485 -0.00558 0.01030 -0.01481 -0.21603 5 2 C 1S 0.45040 -0.01733 -0.08678 0.05580 0.36695 6 1PX 0.02344 -0.03109 -0.02982 -0.18349 -0.01679 7 1PY -0.01793 0.00424 -0.00682 0.00337 -0.13521 8 1PZ 0.01945 -0.02971 -0.10398 0.23222 -0.02721 9 3 C 1S -0.45038 -0.01733 0.08679 -0.05584 0.36694 10 1PX -0.02345 -0.03109 0.02982 0.18350 -0.01678 11 1PY -0.01793 -0.00424 -0.00681 0.00335 0.13521 12 1PZ -0.01943 -0.02971 0.10398 -0.23221 -0.02724 13 4 C 1S -0.22644 -0.04020 0.13054 -0.27363 -0.19911 14 1PX -0.03161 -0.01985 0.01664 0.02372 0.07301 15 1PY -0.16126 0.00340 0.08821 -0.18281 0.22224 16 1PZ 0.09485 -0.00558 -0.01030 0.01483 -0.21604 17 5 H 1S 0.10205 -0.01395 -0.07698 0.17633 -0.13885 18 6 H 1S -0.10202 -0.01395 0.07698 -0.17632 -0.13887 19 7 C 1S 0.08323 0.24792 0.34474 0.06170 -0.04213 20 1PX 0.05075 0.12912 -0.02467 -0.01351 0.06120 21 1PY -0.05954 0.21364 -0.23462 -0.04150 -0.08078 22 1PZ 0.00332 -0.09960 -0.04239 0.01748 0.03661 23 8 H 1S 0.07485 0.10068 0.25991 0.02606 0.01404 24 9 C 1S -0.08325 0.24793 -0.34474 -0.06169 -0.04213 25 1PX -0.05075 0.12912 0.02467 0.01350 0.06121 26 1PY -0.05954 -0.21364 -0.23461 -0.04151 0.08078 27 1PZ -0.00332 -0.09959 0.04240 -0.01748 0.03661 28 10 H 1S -0.07486 0.10068 -0.25991 -0.02606 0.01404 29 11 H 1S -0.21565 -0.00747 0.02309 -0.02653 0.25165 30 12 H 1S 0.21565 -0.00747 -0.02308 0.02650 0.25166 31 13 O 1S -0.09228 -0.37004 -0.11794 -0.03478 0.03688 32 1PX 0.05370 -0.09855 0.30256 0.08127 -0.01436 33 1PY -0.02197 0.16918 -0.06443 -0.01491 -0.03688 34 1PZ -0.02390 0.07997 -0.23236 -0.04221 0.03673 35 14 C 1S 0.00001 0.44578 0.00000 0.00000 0.03931 36 1PX 0.00000 -0.09703 0.00000 0.00000 -0.02293 37 1PY 0.06681 0.00000 0.28198 0.06824 0.00000 38 1PZ 0.00000 0.08245 -0.00001 0.00000 0.01775 39 15 H 1S 0.00000 0.23733 0.00000 0.00000 0.02863 40 16 H 1S 0.00001 0.23521 0.00000 0.00000 0.01923 41 17 O 1S 0.09228 -0.37004 0.11794 0.03477 0.03688 42 1PX -0.05371 -0.09855 -0.30256 -0.08126 -0.01437 43 1PY -0.02197 -0.16917 -0.06442 -0.01491 0.03688 44 1PZ 0.02391 0.07997 0.23236 0.04220 0.03673 45 18 C 1S 0.24937 -0.05802 -0.00991 -0.35332 -0.14473 46 1PX -0.06397 -0.03202 -0.00619 -0.02914 -0.16662 47 1PY -0.14715 -0.00951 0.00649 0.19065 -0.15114 48 1PZ 0.05247 -0.01772 -0.03332 0.03596 0.11407 49 19 H 1S 0.11724 -0.04287 -0.01536 -0.19981 -0.09838 50 20 H 1S 0.11793 -0.01046 0.01816 -0.21518 -0.09227 51 21 C 1S -0.24941 -0.05802 0.00991 0.35334 -0.14469 52 1PX 0.06396 -0.03202 0.00618 0.02916 -0.16662 53 1PY -0.14714 0.00951 0.00649 0.19063 0.15116 54 1PZ -0.05246 -0.01772 0.03333 -0.03597 0.11406 55 22 H 1S -0.11795 -0.01046 -0.01816 0.21519 -0.09225 56 23 H 1S -0.11726 -0.04287 0.01536 0.19982 -0.09836 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 1 1 C 1S -0.05639 -0.00350 -0.03818 0.21858 -0.01549 2 1PX 0.08938 -0.15544 0.01923 -0.04434 0.08018 3 1PY 0.03111 -0.11683 0.17268 -0.12280 -0.05491 4 1PZ -0.16900 0.13711 -0.17107 0.14089 -0.04033 5 2 C 1S 0.01962 0.00392 -0.05530 -0.21926 -0.01728 6 1PX 0.04721 -0.08960 -0.03973 0.04693 0.05519 7 1PY 0.14470 -0.18804 0.24657 0.16945 0.00425 8 1PZ 0.05187 -0.04191 -0.07111 0.13968 0.12708 9 3 C 1S 0.01961 0.00392 -0.05530 0.21926 -0.01726 10 1PX 0.04721 -0.08960 -0.03973 -0.04694 0.05517 11 1PY -0.14470 0.18805 -0.24656 0.16945 -0.00423 12 1PZ 0.05188 -0.04192 -0.07111 -0.13970 0.12707 13 4 C 1S -0.05638 -0.00351 -0.03818 -0.21858 -0.01551 14 1PX 0.08938 -0.15544 0.01923 0.04433 0.08019 15 1PY -0.03111 0.11683 -0.17268 -0.12280 0.05490 16 1PZ -0.16899 0.13711 -0.17107 -0.14088 -0.04035 17 5 H 1S -0.14207 0.14869 -0.16090 0.23332 -0.03041 18 6 H 1S -0.14206 0.14868 -0.16090 -0.23331 -0.03044 19 7 C 1S -0.06104 -0.01203 0.03056 -0.04217 0.04330 20 1PX -0.09791 0.01025 0.16211 -0.12395 -0.17883 21 1PY 0.25564 -0.00598 -0.10667 0.03083 -0.14734 22 1PZ 0.21779 0.18947 0.04910 0.05841 0.02762 23 8 H 1S -0.25944 -0.07173 0.07371 -0.09678 0.02684 24 9 C 1S -0.06104 -0.01203 0.03056 0.04216 0.04330 25 1PX -0.09792 0.01025 0.16211 0.12396 -0.17882 26 1PY -0.25563 0.00598 0.10667 0.03080 0.14735 27 1PZ 0.21779 0.18947 0.04910 -0.05840 0.02761 28 10 H 1S -0.25944 -0.07173 0.07372 0.09677 0.02685 29 11 H 1S -0.09547 0.13327 -0.17542 0.23892 -0.02349 30 12 H 1S -0.09546 0.13326 -0.17543 -0.23891 -0.02352 31 13 O 1S -0.14881 -0.06999 0.10819 0.02489 -0.07300 32 1PX 0.08781 0.24895 0.10151 0.14147 0.24226 33 1PY 0.26458 0.04492 -0.20133 -0.04046 -0.08584 34 1PZ 0.05530 0.19882 0.18921 -0.12619 -0.14517 35 14 C 1S -0.09629 0.00948 0.03683 -0.00001 0.12411 36 1PX 0.26676 0.28870 0.05816 0.00001 -0.19096 37 1PY 0.00000 0.00001 0.00001 0.16703 0.00002 38 1PZ -0.09170 0.34009 0.35273 -0.00003 0.27747 39 15 H 1S -0.19928 -0.24039 -0.08243 0.00000 0.13927 40 16 H 1S -0.09471 0.25504 0.25132 -0.00002 0.23567 41 17 O 1S -0.14881 -0.06999 0.10819 -0.02489 -0.07300 42 1PX 0.08781 0.24894 0.10151 -0.14149 0.24226 43 1PY -0.26458 -0.04491 0.20133 -0.04048 0.08583 44 1PZ 0.05531 0.19883 0.18921 0.12619 -0.14515 45 18 C 1S 0.00591 0.01753 -0.00521 0.17285 0.00365 46 1PX -0.00577 0.06966 -0.17209 0.17831 0.25755 47 1PY 0.06729 -0.07304 0.13840 -0.06653 0.01838 48 1PZ 0.14642 -0.15187 -0.00251 -0.06943 0.26319 49 19 H 1S 0.01658 0.03094 -0.13471 0.18359 0.21550 50 20 H 1S -0.11125 0.11453 -0.02553 0.13292 -0.18415 51 21 C 1S 0.00591 0.01753 -0.00522 -0.17285 0.00363 52 1PX -0.00577 0.06966 -0.17210 -0.17834 0.25752 53 1PY -0.06729 0.07304 -0.13840 -0.06653 -0.01840 54 1PZ 0.14642 -0.15187 -0.00251 0.06939 0.26320 55 22 H 1S -0.11125 0.11454 -0.02554 -0.13290 -0.18416 56 23 H 1S 0.01658 0.03094 -0.13471 -0.18361 0.21548 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S -0.09959 -0.00552 0.00214 0.02647 0.04424 2 1PX 0.06429 0.04409 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0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.07751 47 1PY 0.00000 1.00093 48 1PZ 0.00000 0.00000 1.09980 49 19 H 1S 0.00000 0.00000 0.00000 0.85782 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.87074 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.08631 52 1PX 0.00000 1.07750 53 1PY 0.00000 0.00000 1.00093 54 1PZ 0.00000 0.00000 0.00000 1.09980 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87074 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85782 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05082 3 1PY 1.00039 4 1PZ 1.01973 5 2 C 1S 1.12079 6 1PX 0.95948 7 1PY 1.04872 8 1PZ 0.96767 9 3 C 1S 1.12079 10 1PX 0.95948 11 1PY 1.04872 12 1PZ 0.96767 13 4 C 1S 1.10352 14 1PX 1.05082 15 1PY 1.00040 16 1PZ 1.01973 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 C 1S 1.12965 20 1PX 0.88918 21 1PY 0.97598 22 1PZ 0.99906 23 8 H 1S 0.82533 24 9 C 1S 1.12965 25 1PX 0.88918 26 1PY 0.97597 27 1PZ 0.99906 28 10 H 1S 0.82533 29 11 H 1S 0.86794 30 12 H 1S 0.86794 31 13 O 1S 1.85724 32 1PX 1.45280 33 1PY 1.40150 34 1PZ 1.71433 35 14 C 1S 1.12671 36 1PX 0.96819 37 1PY 0.68782 38 1PZ 1.00383 39 15 H 1S 0.87190 40 16 H 1S 0.87367 41 17 O 1S 1.85724 42 1PX 1.45279 43 1PY 1.40151 44 1PZ 1.71434 45 18 C 1S 1.08631 46 1PX 1.07751 47 1PY 1.00093 48 1PZ 1.09980 49 19 H 1S 0.85782 50 20 H 1S 0.87074 51 21 C 1S 1.08631 52 1PX 1.07750 53 1PY 1.00093 54 1PZ 1.09980 55 22 H 1S 0.87074 56 23 H 1S 0.85782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174466 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096666 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096663 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174469 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856688 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856689 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825326 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825327 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867942 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 6.425873 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.786551 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.871904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873671 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.425874 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264554 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857822 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870737 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264553 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870737 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857822 Mulliken charges: 1 1 C -0.174466 2 C -0.096666 3 C -0.096663 4 C -0.174469 5 H 0.143312 6 H 0.143311 7 C 0.006137 8 H 0.174674 9 C 0.006137 10 H 0.174673 11 H 0.132060 12 H 0.132058 13 O -0.425873 14 C 0.213449 15 H 0.128096 16 H 0.126329 17 O -0.425874 18 C -0.264554 19 H 0.142178 20 H 0.129263 21 C -0.264553 22 H 0.129263 23 H 0.142178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031154 2 C 0.035392 3 C 0.035397 4 C -0.031158 7 C 0.180811 9 C 0.180811 13 O -0.425873 14 C 0.467874 17 O -0.425874 18 C 0.006887 21 C 0.006888 APT charges: 1 1 C -0.174466 2 C -0.096666 3 C -0.096663 4 C -0.174469 5 H 0.143312 6 H 0.143311 7 C 0.006137 8 H 0.174674 9 C 0.006137 10 H 0.174673 11 H 0.132060 12 H 0.132058 13 O -0.425873 14 C 0.213449 15 H 0.128096 16 H 0.126329 17 O -0.425874 18 C -0.264554 19 H 0.142178 20 H 0.129263 21 C -0.264553 22 H 0.129263 23 H 0.142178 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031154 2 C 0.035392 3 C 0.035397 4 C -0.031158 7 C 0.180811 9 C 0.180811 13 O -0.425873 14 C 0.467874 17 O -0.425874 18 C 0.006887 21 C 0.006888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4154 N-N= 3.821415049115D+02 E-N=-6.880755635174D+02 KE=-3.752892360875D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165561 -1.023684 2 O -1.086772 -1.118411 3 O -1.057416 -0.868342 4 O -0.964275 -0.969603 5 O -0.953676 -0.967486 6 O -0.944928 -0.984039 7 O -0.867810 -0.803185 8 O -0.801065 -0.735999 9 O -0.787717 -0.817655 10 O -0.765504 -0.794923 11 O -0.658267 -0.633346 12 O -0.634235 -0.606765 13 O -0.621559 -0.602766 14 O -0.602479 -0.640953 15 O -0.583670 -0.555581 16 O -0.567807 -0.543476 17 O -0.552641 -0.507346 18 O -0.528806 -0.499503 19 O -0.502934 -0.527586 20 O -0.499278 -0.493985 21 O -0.493850 -0.487807 22 O -0.486207 -0.342743 23 O -0.463798 -0.415812 24 O -0.461722 -0.470804 25 O -0.443940 -0.403946 26 O -0.429386 -0.448085 27 O -0.423917 -0.445394 28 O -0.388793 -0.382055 29 O -0.308447 -0.370858 30 O -0.298954 -0.302325 31 V 0.016327 -0.300423 32 V 0.017882 -0.285180 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089343 -0.257395 36 V 0.113459 -0.133733 37 V 0.143964 -0.214547 38 V 0.148814 -0.227470 39 V 0.162428 -0.159855 40 V 0.168108 -0.154103 41 V 0.173744 -0.219008 42 V 0.184887 -0.270747 43 V 0.185583 -0.196647 44 V 0.188630 -0.267249 45 V 0.192293 -0.245691 46 V 0.199763 -0.225997 47 V 0.207499 -0.259820 48 V 0.208362 -0.240235 49 V 0.212162 -0.257047 50 V 0.217983 -0.270277 51 V 0.219140 -0.261653 52 V 0.227082 -0.263243 53 V 0.230032 -0.261824 54 V 0.236029 -0.243488 55 V 0.239533 -0.246722 56 V 0.241073 -0.215539 Total kinetic energy from orbitals=-3.752892360875D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.128 0.000 83.074 0.859 0.000 68.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002460 0.000003046 0.000002106 2 6 0.000009356 -0.000002148 0.000004517 3 6 0.000010442 0.000001984 -0.000002814 4 6 -0.000004523 -0.000004682 0.000010593 5 1 -0.000000476 0.000000225 -0.000000666 6 1 -0.000000930 -0.000000477 0.000000108 7 6 -0.000001389 0.000001093 -0.000001045 8 1 -0.000000488 -0.000000343 -0.000001339 9 6 -0.000005002 -0.000001534 -0.000005033 10 1 -0.000001262 0.000000767 -0.000000010 11 1 -0.000000168 -0.000000217 -0.000001391 12 1 -0.000002298 -0.000000813 -0.000000627 13 8 -0.000000249 -0.000001696 -0.000000386 14 6 0.000000723 0.000000155 0.000000349 15 1 -0.000000026 -0.000000041 -0.000000295 16 1 0.000000419 0.000000182 0.000000139 17 8 0.000001368 0.000002340 0.000000003 18 6 -0.000000669 -0.000000027 -0.000002712 19 1 0.000000317 -0.000000215 0.000000022 20 1 0.000000130 -0.000000094 0.000000107 21 6 -0.000002449 0.000002314 -0.000001191 22 1 -0.000000149 0.000000212 -0.000000276 23 1 -0.000000216 -0.000000031 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010593 RMS 0.000002723 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 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639561 -0.709593 1.445298 2 6 0 1.040818 -1.360619 0.299584 3 6 0 1.040830 1.360624 0.299570 4 6 0 0.639561 0.709611 1.445279 5 1 0 0.165752 -1.246812 2.261816 6 1 0 0.165744 1.246848 2.261782 7 6 0 -0.597426 -0.692659 -0.971417 8 1 0 -0.242687 -1.421204 -1.674819 9 6 0 -0.597402 0.692625 -0.971428 10 1 0 -0.242641 1.421131 -1.674862 11 1 0 0.875611 2.431157 0.184823 12 1 0 0.875626 -2.431157 0.184856 13 8 0 -1.711473 -1.164659 -0.247299 14 6 0 -2.367020 0.000019 0.324469 15 1 0 -3.412561 0.000023 -0.007881 16 1 0 -2.200008 0.000034 1.409524 17 8 0 -1.711456 1.164666 -0.247342 18 6 0 2.118132 -0.771176 -0.578379 19 1 0 3.093989 -1.136073 -0.189833 20 1 0 2.052415 -1.157388 -1.612033 21 6 0 2.118160 0.771161 -0.578367 22 1 0 2.052495 1.157393 -1.612015 23 1 0 3.094013 1.136020 -0.189775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377499 0.000000 3 C 2.399897 2.721243 0.000000 4 C 1.419203 2.399890 1.377492 0.000000 5 H 1.086187 2.151522 3.378594 2.172284 0.000000 6 H 2.172282 3.378588 2.151510 1.086188 2.493660 7 C 2.714946 2.178407 2.918092 3.055636 3.367985 8 H 3.319620 2.355699 3.644748 3.879915 3.961607 9 C 3.055627 2.918055 2.178407 2.714928 3.846776 10 H 3.879905 3.644699 2.355703 3.319611 4.773064 11 H 3.392466 3.797108 1.089268 2.146670 4.283137 12 H 2.146677 1.089267 3.797111 3.392464 2.494064 13 O 2.932461 2.812931 3.775088 3.450371 3.134706 14 C 3.286234 3.669511 3.669510 3.286223 3.423863 15 H 4.362909 4.666740 4.666739 4.362898 4.417064 16 H 2.927115 3.685959 3.685950 2.927102 2.806750 17 O 3.450384 3.775076 2.812932 2.932459 3.954113 18 C 2.507036 1.509592 2.544788 2.911029 3.479185 19 H 2.979891 2.122607 3.269323 3.479131 3.820656 20 H 3.397639 2.172305 3.319325 3.850844 4.309780 21 C 2.911031 2.544788 1.509595 2.507027 3.993839 22 H 3.850868 3.319350 2.172309 3.397637 4.934225 23 H 3.479093 3.269295 2.122609 2.979860 4.501434 6 7 8 9 10 6 H 0.000000 7 C 3.846777 0.000000 8 H 4.773064 1.073029 0.000000 9 C 3.367967 1.385284 2.255849 0.000000 10 H 3.961605 2.255840 2.842334 1.073031 0.000000 11 H 2.494044 3.642109 4.421487 2.555225 2.393547 12 H 4.283138 2.555235 2.393537 3.642089 4.421446 13 O 3.954086 1.410047 2.064209 2.283642 3.298744 14 C 3.423837 2.300127 3.244968 2.300130 3.244976 15 H 4.417037 3.055028 3.853138 3.055036 3.853151 16 H 2.806719 2.952452 3.919718 2.952450 3.919724 17 O 3.134698 2.283638 3.298741 1.410049 2.064220 18 C 3.993839 2.744977 2.682943 3.109876 3.403195 19 H 4.501482 3.799215 3.663316 4.193017 4.458441 20 H 4.934199 2.765506 2.311068 3.294610 3.452534 21 C 3.479173 3.109930 3.403273 2.744984 2.682935 22 H 4.309772 3.294714 3.452675 2.765558 2.311094 23 H 3.820625 4.193060 4.458510 3.799227 3.663336 11 12 13 14 15 11 H 0.000000 12 H 4.862314 0.000000 13 O 4.450800 2.912706 0.000000 14 C 4.055192 4.055226 1.453662 0.000000 15 H 4.933150 4.933187 2.075454 1.097093 0.000000 16 H 4.107272 4.107313 2.083324 1.097833 1.865294 17 O 2.912675 4.450812 2.329325 1.453662 2.075451 18 C 3.518704 2.209498 3.863977 4.639662 5.613269 19 H 4.217428 2.595913 4.805890 5.601591 6.607497 20 H 4.182251 2.497224 4.003674 4.961959 5.811960 21 C 2.209519 3.518698 4.303846 4.639677 5.613286 22 H 2.497230 4.182279 4.628372 4.962015 5.812021 23 H 2.595961 4.217385 5.328145 5.601591 6.607502 16 17 18 19 20 16 H 0.000000 17 O 2.083328 0.000000 18 C 4.815896 4.303814 0.000000 19 H 5.645802 5.328133 1.111941 0.000000 20 H 5.343457 4.628287 1.105405 1.762947 0.000000 21 C 4.815902 3.863984 1.542337 2.177325 2.189085 22 H 5.343497 4.003712 2.189085 2.892628 2.314782 23 H 5.645784 4.805899 2.177327 2.272093 2.892657 21 22 23 21 C 0.000000 22 H 1.105403 0.000000 23 H 1.111942 1.762947 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491180 1.0783832 0.9917402 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9767345484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.071570 0.000000 -0.007556 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710818005228E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 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 0.000543708 -0.002541653 -0.000936139 2 6 0.008166383 -0.003132455 0.007032739 3 6 0.008167452 0.003132574 0.007025345 4 6 0.000541507 0.002539988 -0.000927741 5 1 -0.000528030 0.000159603 -0.000256534 6 1 -0.000528532 -0.000159868 -0.000255794 7 6 -0.007921955 0.002536816 -0.007692526 8 1 0.000599337 -0.000104693 0.000965852 9 6 -0.007925400 -0.002537566 -0.007696329 10 1 0.000598568 0.000105119 0.000967166 11 1 0.000200519 0.000070372 0.000082580 12 1 0.000198377 -0.000071392 0.000083340 13 8 -0.000229772 -0.000325315 0.000612353 14 6 -0.000644544 0.000000160 0.000358120 15 1 -0.000044869 -0.000000037 0.000032046 16 1 -0.000015310 0.000000179 0.000020115 17 8 -0.000228076 0.000325983 0.000612785 18 6 -0.000331205 0.000037208 0.000154344 19 1 0.000121425 0.000067314 -0.000232977 20 1 -0.000263677 -0.000026199 0.000064485 21 6 -0.000332885 -0.000034888 0.000155835 22 1 -0.000263932 0.000026319 0.000064086 23 1 0.000120911 -0.000067569 -0.000233151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008167452 RMS 0.002770342 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 = 0.000019538 at pt 24 Maximum DWI gradient std dev = 0.030183789 at pt 22 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640617 -0.714103 1.443348 2 6 0 1.054087 -1.365448 0.311640 3 6 0 1.054098 1.365450 0.311622 4 6 0 0.640615 0.714122 1.443335 5 1 0 0.155298 -1.244359 2.257688 6 1 0 0.155287 1.244390 2.257661 7 6 0 -0.610623 -0.687573 -0.983854 8 1 0 -0.230264 -1.427045 -1.660502 9 6 0 -0.610606 0.687538 -0.983870 10 1 0 -0.230224 1.426983 -1.660537 11 1 0 0.880279 2.433354 0.187018 12 1 0 0.880272 -2.433356 0.187058 13 8 0 -1.711875 -1.165092 -0.246540 14 6 0 -2.368049 0.000019 0.325038 15 1 0 -3.413573 0.000023 -0.007208 16 1 0 -2.200327 0.000036 1.409949 17 8 0 -1.711857 1.165100 -0.246582 18 6 0 2.117762 -0.771130 -0.578091 19 1 0 3.096819 -1.134801 -0.194803 20 1 0 2.047197 -1.157678 -1.611099 21 6 0 2.117787 0.771116 -0.578079 22 1 0 2.047273 1.157683 -1.611083 23 1 0 3.096841 1.134749 -0.194747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369661 0.000000 3 C 2.403396 2.730898 0.000000 4 C 1.428225 2.403394 1.369661 0.000000 5 H 1.086211 2.146995 3.377294 2.175856 0.000000 6 H 2.175855 3.377291 2.146994 1.086211 2.488748 7 C 2.730863 2.215645 2.943545 3.069461 3.377016 8 H 3.301606 2.354293 3.651971 3.869991 3.941350 9 C 3.069453 2.943519 2.215650 2.730858 3.850524 10 H 3.869976 3.651932 2.354290 3.301599 4.757855 11 H 3.397395 3.804818 1.089109 2.142786 4.282388 12 H 2.142785 1.089109 3.804821 3.397393 2.495358 13 O 2.931438 2.828826 3.790224 3.452728 3.124704 14 C 3.288261 3.684522 3.684518 3.288251 3.413341 15 H 4.364692 4.682538 4.682534 4.364682 4.406254 16 H 2.929517 3.696220 3.696209 2.929503 2.795738 17 O 3.452738 3.790215 2.828823 2.931437 3.945012 18 C 2.504281 1.508721 2.547144 2.911030 3.480926 19 H 2.982189 2.117177 3.268093 3.483525 3.831352 20 H 3.391883 2.174019 3.324045 3.848593 4.307470 21 C 2.911026 2.547147 1.508720 2.504276 3.994380 22 H 3.848611 3.324074 2.174019 3.391887 4.931202 23 H 3.483482 3.268066 2.117175 2.982161 4.508577 6 7 8 9 10 6 H 0.000000 7 C 3.850522 0.000000 8 H 4.757858 1.072076 0.000000 9 C 3.377011 1.375111 2.252544 0.000000 10 H 3.941350 2.252543 2.854028 1.072076 0.000000 11 H 2.495359 3.651563 4.421461 2.577128 2.378962 12 H 4.282384 2.577123 2.378955 3.651543 4.421428 13 O 3.944986 1.408692 2.064723 2.277870 3.303563 14 C 3.413314 2.296634 3.247924 2.296635 3.247927 15 H 4.406227 3.046826 3.860487 3.046829 3.860494 16 H 2.795701 2.954700 3.917318 2.954698 3.917316 17 O 3.124699 2.277867 3.303559 1.408692 2.064725 18 C 3.994385 2.759658 2.667408 3.120314 3.393587 19 H 4.508629 3.816772 3.647350 4.205775 4.447509 20 H 4.931182 2.771001 2.293867 3.295778 3.445223 21 C 3.480922 3.120360 3.393655 2.759670 2.667402 22 H 4.307471 3.295875 3.445349 2.771055 2.293896 23 H 3.831327 4.205810 4.447567 3.816789 3.647370 11 12 13 14 15 11 H 0.000000 12 H 4.866710 0.000000 13 O 4.456013 2.918172 0.000000 14 C 4.061010 4.061027 1.454218 0.000000 15 H 4.939229 4.939248 2.076185 1.097044 0.000000 16 H 4.111779 4.111806 2.083282 1.097799 1.865556 17 O 2.918158 4.456013 2.330192 1.454218 2.076184 18 C 3.519300 2.209033 3.864098 4.640346 5.613933 19 H 4.217887 2.597142 4.809069 5.605608 6.611219 20 H 4.182156 2.494481 3.999087 4.958154 5.807989 21 C 2.209035 3.519306 4.304083 4.640359 5.613948 22 H 2.494469 4.182195 4.624765 4.958207 5.808048 23 H 2.597166 4.217858 5.330639 5.605606 6.611222 16 17 18 19 20 16 H 0.000000 17 O 2.083283 0.000000 18 C 4.815900 4.304052 0.000000 19 H 5.650030 5.330627 1.112529 0.000000 20 H 5.339334 4.624682 1.105217 1.762988 0.000000 21 C 4.815903 3.864102 1.542245 2.176677 2.189145 22 H 5.339371 3.999121 2.189146 2.891864 2.315361 23 H 5.650010 4.809073 2.176677 2.269550 2.891890 21 22 23 21 C 0.000000 22 H 1.105217 0.000000 23 H 1.112529 1.762988 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432029 1.0746631 0.9886867 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7318012472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000081 0.000000 0.000199 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943193507641E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 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 0.000812632 -0.003501810 -0.001257656 2 6 0.012846634 -0.004901699 0.010917039 3 6 0.012845861 0.004901156 0.010917449 4 6 0.000812589 0.003502294 -0.001257355 5 1 -0.000812157 0.000217752 -0.000355605 6 1 -0.000812151 -0.000217780 -0.000355571 7 6 -0.012475753 0.003634707 -0.012131822 8 1 0.000830469 -0.000272954 0.001217463 9 6 -0.012477157 -0.003634785 -0.012133163 10 1 0.000830334 0.000272929 0.001217525 11 1 0.000467886 0.000197588 0.000240868 12 1 0.000467802 -0.000197534 0.000240846 13 8 -0.000650558 -0.000535266 0.000983811 14 6 -0.001064543 0.000000112 0.000590898 15 1 -0.000083946 0.000000005 0.000057904 16 1 -0.000031806 0.000000017 0.000033578 17 8 -0.000650247 0.000535630 0.000984426 18 6 -0.000216660 0.000012507 0.000396713 19 1 0.000251329 0.000119205 -0.000451058 20 1 -0.000462316 -0.000024725 0.000099263 21 6 -0.000217151 -0.000012876 0.000396333 22 1 -0.000462386 0.000024680 0.000099217 23 1 0.000251296 -0.000119151 -0.000451103 ------------------------------------------------------------------- Cartesian Forces: Max 0.012846634 RMS 0.004325000 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 = 0.000015866 at pt 45 Maximum DWI gradient std dev = 0.018978298 at pt 24 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641501 -0.717764 1.442013 2 6 0 1.067747 -1.370590 0.323311 3 6 0 1.067757 1.370592 0.323293 4 6 0 0.641500 0.717783 1.442000 5 1 0 0.145060 -1.241943 2.253667 6 1 0 0.145049 1.241974 2.253640 7 6 0 -0.623986 -0.683613 -0.996734 8 1 0 -0.219942 -1.432215 -1.647875 9 6 0 -0.623969 0.683578 -0.996751 10 1 0 -0.219904 1.432153 -1.647911 11 1 0 0.887237 2.436297 0.190866 12 1 0 0.887230 -2.436299 0.190906 13 8 0 -1.712526 -1.165530 -0.245746 14 6 0 -2.369204 0.000019 0.325674 15 1 0 -3.414738 0.000023 -0.006431 16 1 0 -2.200769 0.000036 1.410424 17 8 0 -1.712508 1.165538 -0.245788 18 6 0 2.117709 -0.771133 -0.577591 19 1 0 3.100519 -1.133290 -0.201037 20 1 0 2.041045 -1.157870 -1.609972 21 6 0 2.117733 0.771119 -0.577580 22 1 0 2.041120 1.157874 -1.609957 23 1 0 3.100540 1.133239 -0.200982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363584 0.000000 3 C 2.407168 2.741183 0.000000 4 C 1.435547 2.407167 1.363584 0.000000 5 H 1.086278 2.143403 3.376841 2.178482 0.000000 6 H 2.178481 3.376838 2.143402 1.086278 2.483918 7 C 2.747746 2.253090 2.970559 3.084281 3.386483 8 H 3.286325 2.355316 3.660520 3.861593 3.923195 9 C 3.084274 2.970534 2.253096 2.747743 3.855419 10 H 3.861578 3.660482 2.355314 3.286319 4.744080 11 H 3.402037 3.813465 1.088968 2.139863 4.281989 12 H 2.139862 1.088968 3.813468 3.402036 2.496454 13 O 2.930951 2.845311 3.806008 3.454967 3.115049 14 C 3.290254 3.700163 3.700159 3.290244 3.403109 15 H 4.366496 4.698934 4.698930 4.366486 4.395758 16 H 2.931678 3.707240 3.707228 2.931663 2.785047 17 O 3.454976 3.806000 2.845307 2.930949 3.936216 18 C 2.502166 1.507778 2.549702 2.911153 3.482675 19 H 2.986477 2.112680 3.267487 3.488956 3.843451 20 H 3.386300 2.174889 3.328352 3.845950 4.304594 21 C 2.911148 2.549704 1.507777 2.502161 3.994973 22 H 3.845968 3.328380 2.174889 3.386305 4.927652 23 H 3.488913 3.267460 2.112679 2.986449 4.516819 6 7 8 9 10 6 H 0.000000 7 C 3.855416 0.000000 8 H 4.744084 1.071280 0.000000 9 C 3.386479 1.367191 2.250285 0.000000 10 H 3.923195 2.250284 2.864368 1.071280 0.000000 11 H 2.496455 3.664427 4.424048 2.601193 2.369635 12 H 4.281985 2.601186 2.369627 3.664408 4.424015 13 O 3.936191 1.407533 2.065162 2.273361 3.307861 14 C 3.403083 2.293884 3.250465 2.293885 3.250467 15 H 4.395731 3.039138 3.866829 3.039141 3.866836 16 H 2.785011 2.957707 3.915126 2.957705 3.915124 17 O 3.115044 2.273359 3.307858 1.407533 2.065163 18 C 3.994979 2.774928 2.654647 3.131880 3.385925 19 H 4.516871 3.835007 3.634303 4.219713 4.438485 20 H 4.927632 2.775494 2.277886 3.296857 3.438248 21 C 3.482671 3.131925 3.385991 2.774941 2.654642 22 H 4.304596 3.296953 3.438372 2.775549 2.277915 23 H 3.843426 4.219747 4.438542 3.835024 3.634323 11 12 13 14 15 11 H 0.000000 12 H 4.872596 0.000000 13 O 4.463470 2.926474 0.000000 14 C 4.069157 4.069174 1.454735 0.000000 15 H 4.947864 4.947882 2.076852 1.097012 0.000000 16 H 4.118067 4.118093 2.083225 1.097749 1.865797 17 O 2.926460 4.463470 2.331069 1.454735 2.076850 18 C 3.520255 2.208493 3.864760 4.641439 5.615058 19 H 4.218312 2.598095 4.813361 5.610676 6.615954 20 H 4.182383 2.491752 3.993804 4.953558 5.803243 21 C 2.208495 3.520260 4.304836 4.641451 5.615073 22 H 2.491741 4.182421 4.620513 4.953610 5.803301 23 H 2.598118 4.218283 5.334037 5.610674 6.615957 16 17 18 19 20 16 H 0.000000 17 O 2.083226 0.000000 18 C 4.816239 4.304805 0.000000 19 H 5.655519 5.334026 1.113044 0.000000 20 H 5.334466 4.620431 1.105103 1.763005 0.000000 21 C 4.816242 3.864763 1.542252 2.175873 2.189226 22 H 5.334502 3.993837 2.189227 2.890815 2.315744 23 H 5.655498 4.813365 2.175873 2.266528 2.890841 21 22 23 21 C 0.000000 22 H 1.105103 0.000000 23 H 1.113044 1.763006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365097 1.0705145 0.9853391 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4391166539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124567904701E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 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 0.000800813 -0.003333244 -0.000938002 2 6 0.015277866 -0.005901249 0.012422700 3 6 0.015277325 0.005901152 0.012422763 4 6 0.000800679 0.003333423 -0.000937643 5 1 -0.000916240 0.000235036 -0.000388894 6 1 -0.000916254 -0.000235052 -0.000388859 7 6 -0.014686645 0.003235232 -0.014499893 8 1 0.000759214 -0.000307520 0.001162185 9 6 -0.014687656 -0.003235483 -0.014500850 10 1 0.000759134 0.000307550 0.001162146 11 1 0.000776923 0.000311922 0.000449878 12 1 0.000776866 -0.000311926 0.000449867 13 8 -0.001159713 -0.000630110 0.001177262 14 6 -0.001360987 0.000000074 0.000753312 15 1 -0.000114046 0.000000007 0.000078293 16 1 -0.000048296 0.000000008 0.000044279 17 8 -0.001159445 0.000630479 0.001177792 18 6 0.000158215 -0.000043280 0.000697679 19 1 0.000375614 0.000156597 -0.000650116 20 1 -0.000623315 -0.000012565 0.000129477 21 6 0.000157741 0.000042998 0.000697375 22 1 -0.000623384 0.000012515 0.000129411 23 1 0.000375590 -0.000156566 -0.000650162 ------------------------------------------------------------------- Cartesian Forces: Max 0.015277866 RMS 0.005054640 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 = 0.000010549 at pt 45 Maximum DWI gradient std dev = 0.010364060 at pt 47 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77331 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642228 -0.720656 1.441217 2 6 0 1.081686 -1.375902 0.334626 3 6 0 1.081695 1.375904 0.334609 4 6 0 0.642226 0.720675 1.441205 5 1 0 0.135254 -1.239652 2.249819 6 1 0 0.135243 1.239683 2.249793 7 6 0 -0.637441 -0.680697 -1.009955 8 1 0 -0.212270 -1.436619 -1.637613 9 6 0 -0.637425 0.680663 -1.009973 10 1 0 -0.212232 1.436556 -1.637649 11 1 0 0.896835 2.440015 0.196634 12 1 0 0.896828 -2.440016 0.196674 13 8 0 -1.713458 -1.165962 -0.244945 14 6 0 -2.370481 0.000019 0.326375 15 1 0 -3.416074 0.000023 -0.005515 16 1 0 -2.201331 0.000036 1.410950 17 8 0 -1.713439 1.165970 -0.244986 18 6 0 2.118045 -0.771187 -0.576867 19 1 0 3.105113 -1.131629 -0.208635 20 1 0 2.033916 -1.157898 -1.608642 21 6 0 2.118069 0.771172 -0.576856 22 1 0 2.033990 1.157902 -1.608628 23 1 0 3.105134 1.131578 -0.208580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359048 0.000000 3 C 2.411073 2.751806 0.000000 4 C 1.441330 2.411073 1.359048 0.000000 5 H 1.086378 2.140621 3.377116 2.180311 0.000000 6 H 2.180311 3.377114 2.140621 1.086378 2.479335 7 C 2.765391 2.290547 2.998815 3.099931 3.396411 8 H 3.274440 2.359605 3.670734 3.855281 3.907901 9 C 3.099925 2.998790 2.290553 2.765389 3.861461 10 H 3.855267 3.670697 2.359603 3.274435 4.732361 11 H 3.406413 3.822883 1.088826 2.137735 4.282000 12 H 2.137735 1.088827 3.822885 3.406412 2.497253 13 O 2.930988 2.862308 3.822283 3.457130 3.105964 14 C 3.292212 3.716273 3.716268 3.292202 3.393395 15 H 4.368321 4.715793 4.715789 4.368311 4.385802 16 H 2.933622 3.718854 3.718841 2.933607 2.774915 17 O 3.457138 3.822275 2.862303 2.930987 3.927943 18 C 2.500650 1.506832 2.552412 2.911409 3.484404 19 H 2.992777 2.109280 3.267576 3.495541 3.856906 20 H 3.380772 2.174985 3.332132 3.842838 4.301084 21 C 2.911404 2.552414 1.506831 2.500646 3.995630 22 H 3.842855 3.332159 2.174985 3.380777 4.923523 23 H 3.495498 3.267549 2.109278 2.992749 4.526217 6 7 8 9 10 6 H 0.000000 7 C 3.861457 0.000000 8 H 4.732365 1.070580 0.000000 9 C 3.396408 1.361360 2.248904 0.000000 10 H 3.907902 2.248903 2.873175 1.070580 0.000000 11 H 2.497255 3.680857 4.429770 2.627770 2.366760 12 H 4.281997 2.627763 2.366751 3.680837 4.429737 13 O 3.927918 1.406604 2.065513 2.270052 3.311557 14 C 3.393369 2.291851 3.252546 2.291852 3.252548 15 H 4.385775 3.032010 3.871956 3.032012 3.871962 16 H 2.774879 2.961407 3.913321 2.961405 3.913318 17 O 3.105958 2.270051 3.311554 1.406604 2.065514 18 C 3.995636 2.790780 2.645439 3.144528 3.380766 19 H 4.526269 3.853850 3.624917 4.234753 4.431979 20 H 4.923502 2.778902 2.263598 3.297692 3.431795 21 C 3.484400 3.144572 3.380832 2.790793 2.645434 22 H 4.301086 3.297787 3.431918 2.778957 2.263627 23 H 3.856882 4.234786 4.432036 3.853869 3.624937 11 12 13 14 15 11 H 0.000000 12 H 4.880032 0.000000 13 O 4.473443 2.937998 0.000000 14 C 4.079923 4.079939 1.455197 0.000000 15 H 4.959397 4.959415 2.077438 1.097003 0.000000 16 H 4.126341 4.126368 2.083161 1.097687 1.866005 17 O 2.937984 4.473444 2.331933 1.455197 2.077438 18 C 3.521573 2.207879 3.866062 4.643002 5.616732 19 H 4.218693 2.598591 4.818830 5.616849 6.621765 20 H 4.182936 2.489169 3.987800 4.948109 5.797688 21 C 2.207880 3.521578 4.306188 4.643015 5.616746 22 H 2.489158 4.182974 4.615555 4.948161 5.797746 23 H 2.598613 4.218665 5.338431 5.616847 6.621768 16 17 18 19 20 16 H 0.000000 17 O 2.083162 0.000000 18 C 4.816971 4.306157 0.000000 19 H 5.662337 5.338420 1.113471 0.000000 20 H 5.328796 4.615473 1.105072 1.763002 0.000000 21 C 4.816974 3.866065 1.542358 2.174970 2.189287 22 H 5.328832 3.987833 2.189287 2.889504 2.315801 23 H 5.662317 4.818834 2.174970 2.263207 2.889530 21 22 23 21 C 0.000000 22 H 1.105071 0.000000 23 H 1.113471 1.763002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291703 1.0659434 0.9817117 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0999150520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157706819544E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711421 -0.002770268 -0.000528685 2 6 0.016171202 -0.006189469 0.012699937 3 6 0.016170713 0.006189494 0.012699989 4 6 0.000711305 0.002770373 -0.000528470 5 1 -0.000907942 0.000226967 -0.000383666 6 1 -0.000907952 -0.000226980 -0.000383649 7 6 -0.015437471 0.002473883 -0.015415074 8 1 0.000543435 -0.000282130 0.000936858 9 6 -0.015438170 -0.002474158 -0.015415799 10 1 0.000543365 0.000282133 0.000936800 11 1 0.001065655 0.000401090 0.000656864 12 1 0.001065636 -0.000401085 0.000656853 13 8 -0.001638478 -0.000633755 0.001210056 14 6 -0.001548596 0.000000066 0.000850501 15 1 -0.000136467 0.000000007 0.000096827 16 1 -0.000060466 0.000000003 0.000051293 17 8 -0.001638236 0.000634091 0.001210520 18 6 0.000636401 -0.000098791 0.000975818 19 1 0.000469072 0.000171416 -0.000807039 20 1 -0.000739711 0.000006725 0.000155856 21 6 0.000635994 0.000098552 0.000975512 22 1 -0.000739770 -0.000006775 0.000155781 23 1 0.000469061 -0.000171389 -0.000807082 ------------------------------------------------------------------- Cartesian Forces: Max 0.016171202 RMS 0.005287701 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 = 0.000006425 at pt 34 Maximum DWI gradient std dev = 0.007218738 at pt 47 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03109 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642842 -0.722918 1.440813 2 6 0 1.095766 -1.381187 0.345658 3 6 0 1.095775 1.381189 0.345641 4 6 0 0.642841 0.722937 1.440801 5 1 0 0.126056 -1.237525 2.246171 6 1 0 0.126045 1.237556 2.246145 7 6 0 -0.650930 -0.678587 -1.023363 8 1 0 -0.207385 -1.440249 -1.629987 9 6 0 -0.650915 0.678551 -1.023381 10 1 0 -0.207348 1.440186 -1.630024 11 1 0 0.909068 2.444407 0.204336 12 1 0 0.909061 -2.444408 0.204375 13 8 0 -1.714665 -1.166367 -0.244175 14 6 0 -2.371870 0.000020 0.327132 15 1 0 -3.417584 0.000023 -0.004424 16 1 0 -2.201979 0.000036 1.411520 17 8 0 -1.714646 1.166375 -0.244216 18 6 0 2.118794 -0.771280 -0.575929 19 1 0 3.110468 -1.129960 -0.217488 20 1 0 2.025881 -1.157731 -1.607091 21 6 0 2.118818 0.771265 -0.575918 22 1 0 2.025954 1.157734 -1.607077 23 1 0 3.110489 1.129910 -0.217434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355663 0.000000 3 C 2.414915 2.762376 0.000000 4 C 1.445854 2.414915 1.355662 0.000000 5 H 1.086504 2.138440 3.377874 2.181536 0.000000 6 H 2.181535 3.377872 2.138440 1.086504 2.475081 7 C 2.783518 2.327834 3.027842 3.116121 3.406754 8 H 3.266078 2.367459 3.682641 3.851233 3.895752 9 C 3.116115 3.027818 2.327841 2.783517 3.868463 10 H 3.851218 3.682604 2.367459 3.266073 4.722943 11 H 3.410528 3.832753 1.088696 2.136161 4.282385 12 H 2.136160 1.088696 3.832755 3.410527 2.497718 13 O 2.931496 2.879682 3.838814 3.459255 3.097603 14 C 3.294149 3.732636 3.732631 3.294139 3.384356 15 H 4.370173 4.732930 4.732924 4.370163 4.376539 16 H 2.935392 3.730812 3.730799 2.935377 2.765492 17 O 3.459263 3.838807 2.879677 2.931495 3.920325 18 C 2.499604 1.505954 2.555187 2.911756 3.486064 19 H 3.000803 2.106958 3.268329 3.503189 3.871421 20 H 3.375141 2.174460 3.335322 3.839186 4.296898 21 C 2.911750 2.555188 1.505953 2.499600 3.996314 22 H 3.839204 3.335348 2.174460 3.375146 4.918781 23 H 3.503146 3.268301 2.106957 3.000776 4.536622 6 7 8 9 10 6 H 0.000000 7 C 3.868459 0.000000 8 H 4.722946 1.069979 0.000000 9 C 3.406751 1.357138 2.248111 0.000000 10 H 3.895754 2.248111 2.880435 1.069979 0.000000 11 H 2.497719 3.700531 4.438666 2.656893 2.370595 12 H 4.282382 2.656885 2.370585 3.700512 4.438633 13 O 3.920300 1.405914 2.065764 2.267697 3.314619 14 C 3.384330 2.290409 3.254180 2.290410 3.254181 15 H 4.376511 3.025412 3.875851 3.025415 3.875857 16 H 2.765456 2.965626 3.911981 2.965624 3.911979 17 O 3.097597 2.267696 3.314617 1.405914 2.065765 18 C 3.996320 2.807163 2.640012 3.158087 3.378259 19 H 4.536673 3.873149 3.619333 4.250668 4.428183 20 H 4.918760 2.781301 2.251180 3.298164 3.425932 21 C 3.486060 3.158129 3.378324 2.807176 2.640008 22 H 4.296900 3.298258 3.426053 2.781357 2.251209 23 H 3.871397 4.250700 4.428239 3.873168 3.619354 11 12 13 14 15 11 H 0.000000 12 H 4.888815 0.000000 13 O 4.485847 2.952714 0.000000 14 C 4.093246 4.093263 1.455599 0.000000 15 H 4.973783 4.973801 2.077951 1.097017 0.000000 16 H 4.136527 4.136554 2.083098 1.097616 1.866171 17 O 2.952700 4.485847 2.332742 1.455599 2.077950 18 C 3.523193 2.207190 3.868018 4.645050 5.618987 19 H 4.219028 2.598449 4.825343 5.624010 6.628553 20 H 4.183770 2.486812 3.981117 4.941843 5.791394 21 C 2.207192 3.523198 4.308139 4.645062 5.619001 22 H 2.486801 4.183807 4.609900 4.941895 5.791451 23 H 2.598470 4.219000 5.343754 5.624008 6.628556 16 17 18 19 20 16 H 0.000000 17 O 2.083099 0.000000 18 C 4.818087 4.308109 0.000000 19 H 5.670331 5.343743 1.113799 0.000000 20 H 5.322334 4.609819 1.105112 1.762979 0.000000 21 C 4.818090 3.868020 1.542544 2.174051 2.189287 22 H 5.322369 3.981150 2.189287 2.888022 2.315465 23 H 5.670310 4.825347 2.174051 2.259870 2.888048 21 22 23 21 C 0.000000 22 H 1.105112 0.000000 23 H 1.113799 1.762980 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214428 1.0610063 0.9778579 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7232066340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191367414175E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619175 -0.002158305 -0.000196649 2 6 0.016118828 -0.005979923 0.012352294 3 6 0.016118385 0.005979993 0.012352319 4 6 0.000619071 0.002158364 -0.000196513 5 1 -0.000835658 0.000205137 -0.000356943 6 1 -0.000835667 -0.000205149 -0.000356935 7 6 -0.015341605 0.001757280 -0.015392677 8 1 0.000283093 -0.000231930 0.000647735 9 6 -0.015342094 -0.001757567 -0.015393235 10 1 0.000283031 0.000231922 0.000647672 11 1 0.001303694 0.000457293 0.000833639 12 1 0.001303695 -0.000457283 0.000833631 13 8 -0.002034209 -0.000570887 0.001116067 14 6 -0.001653325 0.000000066 0.000899813 15 1 -0.000152421 0.000000009 0.000114564 16 1 -0.000065988 -0.000000001 0.000054927 17 8 -0.002033977 0.000571184 0.001116470 18 6 0.001111461 -0.000137299 0.001197344 19 1 0.000525434 0.000164372 -0.000914044 20 1 -0.000813710 0.000028320 0.000178824 21 6 0.001111112 0.000137114 0.001197035 22 1 -0.000813759 -0.000028365 0.000178745 23 1 0.000525434 -0.000164346 -0.000914083 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118828 RMS 0.005232789 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 = 0.000003881 at pt 34 Maximum DWI gradient std dev = 0.005228920 at pt 47 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28889 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643386 -0.724681 1.440683 2 6 0 1.109891 -1.386288 0.356463 3 6 0 1.109900 1.386290 0.356445 4 6 0 0.643384 0.724700 1.440671 5 1 0 0.117601 -1.235592 2.242756 6 1 0 0.117590 1.235623 2.242730 7 6 0 -0.664423 -0.677067 -1.036822 8 1 0 -0.205244 -1.443146 -1.625078 9 6 0 -0.664408 0.677032 -1.036841 10 1 0 -0.205208 1.443084 -1.625115 11 1 0 0.923821 2.449335 0.213888 12 1 0 0.923813 -2.449336 0.213927 13 8 0 -1.716136 -1.166724 -0.243481 14 6 0 -2.373362 0.000020 0.327939 15 1 0 -3.419270 0.000023 -0.003118 16 1 0 -2.202664 0.000036 1.412124 17 8 0 -1.716117 1.166733 -0.243521 18 6 0 2.119959 -0.771398 -0.574795 19 1 0 3.116416 -1.128423 -0.227432 20 1 0 2.017044 -1.157352 -1.605301 21 6 0 2.119983 0.771383 -0.574784 22 1 0 2.017117 1.157355 -1.605288 23 1 0 3.116437 1.128373 -0.227378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353102 0.000000 3 C 2.418555 2.772579 0.000000 4 C 1.449382 2.418555 1.353102 0.000000 5 H 1.086646 2.136692 3.378919 2.182323 0.000000 6 H 2.182323 3.378918 2.136692 1.086646 2.471215 7 C 2.801904 2.364832 3.057264 3.132616 3.417477 8 H 3.261174 2.378932 3.696180 3.849486 3.886830 9 C 3.132611 3.057241 2.364839 2.801903 3.876265 10 H 3.849472 3.696144 2.378932 3.261170 4.715924 11 H 3.414388 3.842779 1.088582 2.134949 4.283104 12 H 2.134948 1.088582 3.842781 3.414388 2.497859 13 O 2.932431 2.897339 3.855421 3.461385 3.090099 14 C 3.296082 3.749095 3.749090 3.296072 3.376116 15 H 4.372062 4.750206 4.750200 4.372052 4.368084 16 H 2.937010 3.742905 3.742892 2.936995 2.756875 17 O 3.461393 3.855414 2.897333 2.932429 3.913472 18 C 2.498921 1.505181 2.557938 2.912163 3.487622 19 H 3.010232 2.105604 3.269680 3.511769 3.886670 20 H 3.369296 2.173443 3.337885 3.834972 4.292033 21 C 2.912157 2.557939 1.505180 2.498917 3.997001 22 H 3.834989 3.337910 2.173442 3.369303 4.913430 23 H 3.511727 3.269651 2.105603 3.010205 4.547847 6 7 8 9 10 6 H 0.000000 7 C 3.876260 0.000000 8 H 4.715927 1.069470 0.000000 9 C 3.417475 1.354099 2.247667 0.000000 10 H 3.886833 2.247667 2.886230 1.069470 0.000000 11 H 2.497860 3.723061 4.450617 2.688466 2.381004 12 H 4.283101 2.688458 2.380993 3.723042 4.450584 13 O 3.913447 1.405438 2.065917 2.266051 3.317064 14 C 3.376090 2.289430 3.255416 2.289431 3.255418 15 H 4.368057 3.019300 3.878589 3.019302 3.878594 16 H 2.756839 2.970184 3.911145 2.970183 3.911143 17 O 3.090093 2.266050 3.317062 1.405438 2.065918 18 C 3.997007 2.824031 2.638354 3.172403 3.378388 19 H 4.547898 3.892760 3.617443 4.267253 4.427116 20 H 4.913410 2.782824 2.240677 3.298226 3.420682 21 C 3.487619 3.172445 3.378452 2.824045 2.638350 22 H 4.292036 3.298320 3.420802 2.782880 2.240706 23 H 3.886647 4.267285 4.427171 3.892780 3.617463 11 12 13 14 15 11 H 0.000000 12 H 4.898670 0.000000 13 O 4.500493 2.970462 0.000000 14 C 4.108961 4.108978 1.455939 0.000000 15 H 4.990857 4.990875 2.078398 1.097051 0.000000 16 H 4.148462 4.148489 2.083043 1.097541 1.866290 17 O 2.970448 4.500493 2.333457 1.455939 2.078397 18 C 3.525037 2.206428 3.870618 4.647575 5.621829 19 H 4.219311 2.597521 4.832731 5.632005 6.636181 20 H 4.184826 2.484747 3.973824 4.934834 5.784463 21 C 2.206429 3.525042 4.310665 4.647586 5.621843 22 H 2.484735 4.184862 4.603590 4.934886 5.784520 23 H 2.597542 4.219283 5.349906 5.632003 6.636184 16 17 18 19 20 16 H 0.000000 17 O 2.083044 0.000000 18 C 4.819547 4.310635 0.000000 19 H 5.679276 5.349895 1.114026 0.000000 20 H 5.315105 4.603510 1.105212 1.762946 0.000000 21 C 4.819549 3.870620 1.542781 2.173200 2.189196 22 H 5.315140 3.973856 2.189196 2.886473 2.314707 23 H 5.679256 4.832734 2.173200 2.256796 2.886499 21 22 23 21 C 0.000000 22 H 1.105212 0.000000 23 H 1.114027 1.762947 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135446 1.0557576 0.9738256 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3176932079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224225431381E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549283 -0.001628537 0.000029494 2 6 0.015519250 -0.005466728 0.011693680 3 6 0.015518842 0.005466807 0.011693676 4 6 0.000549194 0.001628564 0.000029576 5 1 -0.000731800 0.000176768 -0.000318836 6 1 -0.000731806 -0.000176779 -0.000318832 7 6 -0.014776334 0.001205288 -0.014790548 8 1 0.000035638 -0.000177809 0.000359564 9 6 -0.014776685 -0.001205569 -0.014790981 10 1 0.000035586 0.000177797 0.000359502 11 1 0.001478171 0.000480990 0.000966757 12 1 0.001478180 -0.000480978 0.000966749 13 8 -0.002334738 -0.000467651 0.000930825 14 6 -0.001696520 0.000000062 0.000916227 15 1 -0.000163086 0.000000009 0.000131825 16 1 -0.000063912 -0.000000001 0.000055764 17 8 -0.002334505 0.000467909 0.000931176 18 6 0.001525061 -0.000153878 0.001351266 19 1 0.000547362 0.000141471 -0.000972347 20 1 -0.000849636 0.000048572 0.000198486 21 6 0.001524765 0.000153744 0.001350958 22 1 -0.000849679 -0.000048611 0.000198403 23 1 0.000547369 -0.000141443 -0.000972383 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519250 RMS 0.005015320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920581 at pt 47 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54671 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643892 -0.726058 1.440743 2 6 0 1.124004 -1.391091 0.367076 3 6 0 1.124012 1.391093 0.367059 4 6 0 0.643891 0.726077 1.440731 5 1 0 0.109977 -1.233875 2.239604 6 1 0 0.109966 1.233905 2.239578 7 6 0 -0.677907 -0.675970 -1.050222 8 1 0 -0.205671 -1.445392 -1.622796 9 6 0 -0.677892 0.675935 -1.050242 10 1 0 -0.205636 1.445329 -1.622835 11 1 0 0.940887 2.454639 0.225131 12 1 0 0.940880 -2.454640 0.225171 13 8 0 -1.717861 -1.167020 -0.242904 14 6 0 -2.374948 0.000020 0.328792 15 1 0 -3.421131 0.000023 -0.001558 16 1 0 -2.203320 0.000036 1.412751 17 8 0 -1.717842 1.167028 -0.242944 18 6 0 2.121527 -0.771527 -0.573489 19 1 0 3.122791 -1.127126 -0.238265 20 1 0 2.007542 -1.156766 -1.603256 21 6 0 2.121551 0.771512 -0.573478 22 1 0 2.007615 1.156768 -1.603244 23 1 0 3.122812 1.127076 -0.238212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.421909 2.782184 0.000000 4 C 1.452135 2.421909 1.351123 0.000000 5 H 1.086794 2.135258 3.380111 2.182813 0.000000 6 H 2.182813 3.380109 2.135258 1.086794 2.467780 7 C 2.820385 2.401461 3.086802 3.149243 3.428553 8 H 3.259520 2.393862 3.711230 3.849965 3.881045 9 C 3.149238 3.086780 2.401469 2.820384 3.884738 10 H 3.849952 3.711194 2.393863 3.259517 4.711282 11 H 3.418004 3.852702 1.088488 2.133967 4.284115 12 H 2.133966 1.088489 3.852704 3.418004 2.497720 13 O 2.933768 2.915215 3.871981 3.463569 3.083554 14 C 3.298033 3.765543 3.765537 3.298023 3.368761 15 H 4.373996 4.767530 4.767524 4.373986 4.360509 16 H 2.938472 3.754964 3.754950 2.938456 2.749103 17 O 3.463577 3.871974 2.915209 2.933766 3.907468 18 C 2.498520 1.504519 2.560584 2.912612 3.489067 19 H 3.020738 2.105057 3.271538 3.521127 3.902342 20 H 3.363180 2.172040 3.339813 3.830209 4.286522 21 C 2.912606 2.560584 1.504518 2.498516 3.997679 22 H 3.830226 3.339838 2.172040 3.363186 4.907513 23 H 3.521085 3.271509 2.105055 3.020712 4.559697 6 7 8 9 10 6 H 0.000000 7 C 3.884733 0.000000 8 H 4.711284 1.069045 0.000000 9 C 3.428551 1.351905 2.247407 0.000000 10 H 3.881048 2.247406 2.890721 1.069045 0.000000 11 H 2.497722 3.748031 4.465386 2.722280 2.397540 12 H 4.284112 2.722272 2.397528 3.748012 4.465353 13 O 3.907443 1.405133 2.065990 2.264908 3.318946 14 C 3.368735 2.288797 3.256328 2.288797 3.256330 15 H 4.360482 3.013626 3.880312 3.013628 3.880317 16 H 2.749066 2.974913 3.910807 2.974912 3.910805 17 O 3.083548 2.264907 3.318944 1.405133 2.065990 18 C 3.997685 2.841344 2.640264 3.187348 3.381015 19 H 4.559747 3.912559 3.618961 4.284334 4.428654 20 H 4.907492 2.783639 2.232039 3.297904 3.416056 21 C 3.489064 3.187389 3.381078 2.841358 2.640260 22 H 4.286526 3.297998 3.416175 2.783695 2.232068 23 H 3.902319 4.284367 4.428709 3.912579 3.618982 11 12 13 14 15 11 H 0.000000 12 H 4.909278 0.000000 13 O 4.517124 2.990980 0.000000 14 C 4.126822 4.126839 1.456221 0.000000 15 H 5.010362 5.010381 2.078789 1.097101 0.000000 16 H 4.161917 4.161944 2.082999 1.097462 1.866369 17 O 2.990966 4.517124 2.334048 1.456221 2.078789 18 C 3.527017 2.205596 3.873836 4.650558 5.625252 19 H 4.219535 2.595727 4.840818 5.640669 6.644502 20 H 4.186048 2.483020 3.966017 4.927188 5.777031 21 C 2.205597 3.527021 4.313730 4.650569 5.625265 22 H 2.483009 4.186083 4.596704 4.927239 5.777088 23 H 2.595747 4.219507 5.356773 5.640666 6.644505 16 17 18 19 20 16 H 0.000000 17 O 2.083000 0.000000 18 C 4.821283 4.313700 0.000000 19 H 5.688920 5.356761 1.114161 0.000000 20 H 5.307151 4.596624 1.105360 1.762912 0.000000 21 C 4.821285 3.873838 1.543039 2.172481 2.188994 22 H 5.307187 3.966049 2.188994 2.884954 2.313534 23 H 5.688900 4.840821 2.172482 2.254203 2.884980 21 22 23 21 C 0.000000 22 H 1.105360 0.000000 23 H 1.114161 1.762912 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056444 1.0502449 0.9696535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8909730890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255554915325E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506076 -0.001209413 0.000171232 2 6 0.014628022 -0.004801727 0.010887079 3 6 0.014627652 0.004801798 0.010887053 4 6 0.000506001 0.001209416 0.000171281 5 1 -0.000617364 0.000146443 -0.000275834 6 1 -0.000617368 -0.000146452 -0.000275834 7 6 -0.013963879 0.000814425 -0.013853356 8 1 -0.000172115 -0.000129855 0.000107195 9 6 -0.013964126 -0.000814692 -0.013853688 10 1 -0.000172163 0.000129841 0.000107135 11 1 0.001587698 0.000476265 0.001053063 12 1 0.001587713 -0.000476251 0.001053056 13 8 -0.002550602 -0.000348659 0.000688043 14 6 -0.001694257 0.000000064 0.000910991 15 1 -0.000169527 0.000000010 0.000148667 16 1 -0.000054567 -0.000000002 0.000054447 17 8 -0.002550374 0.000348876 0.000688350 18 6 0.001852585 -0.000150899 0.001439506 19 1 0.000542118 0.000110486 -0.000988388 20 1 -0.000852974 0.000065088 0.000214654 21 6 0.001852332 0.000150812 0.001439199 22 1 -0.000853012 -0.000065119 0.000214572 23 1 0.000542130 -0.000110457 -0.000988421 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628022 RMS 0.004711512 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 = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065189 at pt 47 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80453 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644394 -0.727137 1.440937 2 6 0 1.138074 -1.395520 0.377523 3 6 0 1.138082 1.395522 0.377506 4 6 0 0.644392 0.727156 1.440925 5 1 0 0.103226 -1.232385 2.236738 6 1 0 0.103214 1.232415 2.236712 7 6 0 -0.691379 -0.675171 -1.063476 8 1 0 -0.208415 -1.447086 -1.622938 9 6 0 -0.691365 0.675136 -1.063495 10 1 0 -0.208380 1.447024 -1.622977 11 1 0 0.960006 2.460153 0.237862 12 1 0 0.959999 -2.460154 0.237901 13 8 0 -1.719835 -1.167246 -0.242483 14 6 0 -2.376619 0.000020 0.329690 15 1 0 -3.423169 0.000023 0.000303 16 1 0 -2.203871 0.000036 1.413392 17 8 0 -1.719815 1.167254 -0.242523 18 6 0 2.123477 -0.771652 -0.572035 19 1 0 3.129443 -1.126133 -0.249781 20 1 0 1.997529 -1.155991 -1.600945 21 6 0 2.123500 0.771636 -0.572025 22 1 0 1.997602 1.155993 -1.600934 23 1 0 3.129464 1.126084 -0.249728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349557 0.000000 3 C 2.424932 2.791042 0.000000 4 C 1.454293 2.424932 1.349557 0.000000 5 H 1.086939 2.134058 3.381355 2.183112 0.000000 6 H 2.183111 3.381354 2.134058 1.086939 2.464799 7 C 2.838851 2.437679 3.116268 3.165886 3.439955 8 H 3.260819 2.411957 3.727634 3.852514 3.878184 9 C 3.165881 3.116247 2.437687 2.838851 3.893783 10 H 3.852501 3.727598 2.411958 3.260817 4.708898 11 H 3.421377 3.862308 1.088417 2.133133 4.285372 12 H 2.133132 1.088417 3.862310 3.421377 2.497364 13 O 2.935503 2.933285 3.888426 3.465861 3.078040 14 C 3.300023 3.781916 3.781910 3.300012 3.362333 15 H 4.375987 4.784849 4.784842 4.375977 4.353841 16 H 2.939754 3.766855 3.766841 2.939739 2.742162 17 O 3.465868 3.888419 2.933278 2.935501 3.902368 18 C 2.498345 1.503959 2.563059 2.913096 3.490401 19 H 3.032028 2.105143 3.273798 3.531097 3.918170 20 H 3.356775 2.170340 3.341128 3.824944 4.280424 21 C 2.913090 2.563059 1.503959 2.498341 3.998344 22 H 3.824962 3.341152 2.170339 3.356782 4.901095 23 H 3.531055 3.273769 2.105142 3.032002 4.571980 6 7 8 9 10 6 H 0.000000 7 C 3.893777 0.000000 8 H 4.708899 1.068693 0.000000 9 C 3.439954 1.350307 2.247230 0.000000 10 H 3.878188 2.247230 2.894110 1.068693 0.000000 11 H 2.497366 3.775025 4.482667 2.758050 2.419561 12 H 4.285369 2.758041 2.419549 3.775006 4.482634 13 O 3.902343 1.404951 2.066000 2.264107 3.320341 14 C 3.362306 2.288412 3.256990 2.288412 3.256991 15 H 4.353814 3.008353 3.881196 3.008355 3.881201 16 H 2.742126 2.979666 3.910921 2.979665 3.910919 17 O 3.078033 2.264106 3.320340 1.404951 2.066001 18 C 3.998351 2.859063 2.645435 3.202821 3.385935 19 H 4.572030 3.932448 3.623515 4.301775 4.432590 20 H 4.901074 2.783934 2.225176 3.297276 3.412068 21 C 3.490398 3.202862 3.385997 2.859077 2.645432 22 H 4.280429 3.297369 3.412186 2.783991 2.225205 23 H 3.918147 4.301808 4.432645 3.932468 3.623536 11 12 13 14 15 11 H 0.000000 12 H 4.920307 0.000000 13 O 4.535449 3.013949 0.000000 14 C 4.146535 4.146553 1.456453 0.000000 15 H 5.031987 5.032006 2.079137 1.097161 0.000000 16 H 4.176621 4.176648 2.082969 1.097384 1.866416 17 O 3.013934 4.535449 2.334500 1.456453 2.079136 18 C 3.529045 2.204704 3.877647 4.653972 5.629240 19 H 4.219680 2.593055 4.849457 5.649843 6.653382 20 H 4.187382 2.481666 3.957820 4.919033 5.769258 21 C 2.204705 3.529049 4.317301 4.653983 5.629253 22 H 2.481654 4.187416 4.589353 4.919085 5.769314 23 H 2.593074 4.219652 5.364244 5.649841 6.653385 16 17 18 19 20 16 H 0.000000 17 O 2.082969 0.000000 18 C 4.823211 4.317272 0.000000 19 H 5.699003 5.364232 1.114213 0.000000 20 H 5.298527 4.589274 1.105547 1.762885 0.000000 21 C 4.823213 3.877649 1.543288 2.171932 2.188674 22 H 5.298563 3.957853 2.188674 2.883536 2.311984 23 H 5.698983 4.849460 2.171933 2.252217 2.883562 21 22 23 21 C 0.000000 22 H 1.105547 0.000000 23 H 1.114213 1.762886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978629 1.0445068 0.9653695 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4491078385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284977099163E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488280 -0.000891631 0.000256901 2 6 0.013601926 -0.004090210 0.010022624 3 6 0.013601594 0.004090269 0.010022582 4 6 0.000488217 0.000891614 0.000256921 5 1 -0.000505278 0.000117089 -0.000232371 6 1 -0.000505280 -0.000117096 -0.000232372 7 6 -0.013033033 0.000548083 -0.012745567 8 1 -0.000332064 -0.000091638 -0.000094687 9 6 -0.013033217 -0.000548329 -0.012745827 10 1 -0.000332105 0.000091624 -0.000094740 11 1 0.001637418 0.000449093 0.001095618 12 1 0.001637437 -0.000449079 0.001095612 13 8 -0.002700618 -0.000233372 0.000416440 14 6 -0.001658270 0.000000062 0.000891848 15 1 -0.000172603 0.000000011 0.000165070 16 1 -0.000039080 -0.000000001 0.000051516 17 8 -0.002700392 0.000233552 0.000416707 18 6 0.002090369 -0.000134168 0.001470673 19 1 0.000518023 0.000078323 -0.000970744 20 1 -0.000829742 0.000076645 0.000227139 21 6 0.002090155 0.000134121 0.001470373 22 1 -0.000829776 -0.000076670 0.000227058 23 1 0.000518039 -0.000078293 -0.000970776 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601926 RMS 0.004368119 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 = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547863 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06237 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644921 -0.727985 1.441235 2 6 0 1.152093 -1.399532 0.387820 3 6 0 1.152101 1.399535 0.387803 4 6 0 0.644919 0.728004 1.441223 5 1 0 0.097349 -1.231123 2.234170 6 1 0 0.097337 1.231154 2.234144 7 6 0 -0.704843 -0.674583 -1.076521 8 1 0 -0.213199 -1.448336 -1.625230 9 6 0 -0.704829 0.674547 -1.076540 10 1 0 -0.213164 1.448273 -1.625269 11 1 0 0.980880 2.465717 0.251853 12 1 0 0.980873 -2.465717 0.251892 13 8 0 -1.722061 -1.167402 -0.242252 14 6 0 -2.378367 0.000020 0.330633 15 1 0 -3.425385 0.000023 0.002512 16 1 0 -2.204236 0.000036 1.414034 17 8 0 -1.722041 1.167411 -0.242292 18 6 0 2.125785 -0.771762 -0.570459 19 1 0 3.136255 -1.125463 -0.261780 20 1 0 1.987170 -1.155060 -1.598360 21 6 0 2.125808 0.771746 -0.570449 22 1 0 1.987242 1.155061 -1.598350 23 1 0 3.136277 1.125414 -0.261727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.427610 2.799067 0.000000 4 C 1.455990 2.427611 1.348288 0.000000 5 H 1.087074 2.133039 3.382593 2.183296 0.000000 6 H 2.183296 3.382593 2.133039 1.087074 2.462277 7 C 2.857238 2.473471 3.145544 3.182474 3.451655 8 H 3.264733 2.432853 3.745225 3.856936 3.877962 9 C 3.182470 3.145523 2.473478 2.857238 3.903316 10 H 3.856923 3.745190 2.432855 3.264731 4.708594 11 H 3.424505 3.871427 1.088367 2.132397 4.286822 12 H 2.132396 1.088367 3.871429 3.424504 2.496851 13 O 2.937655 2.951548 3.904733 3.468320 3.073594 14 C 3.302075 3.798179 3.798172 3.302065 3.356834 15 H 4.378049 4.802137 4.802131 4.378039 4.348066 16 H 2.940825 3.778472 3.778457 2.940809 2.735995 17 O 3.468328 3.904726 2.951541 2.937652 3.898206 18 C 2.498357 1.503486 2.565318 2.913610 3.491635 19 H 3.043845 2.105705 3.276345 3.541513 3.933940 20 H 3.350098 2.168417 3.341876 3.819245 4.273815 21 C 2.913605 2.565317 1.503486 2.498353 3.999003 22 H 3.819263 3.341900 2.168417 3.350106 4.894261 23 H 3.541472 3.276317 2.105703 3.043819 4.584524 6 7 8 9 10 6 H 0.000000 7 C 3.903310 0.000000 8 H 4.708595 1.068405 0.000000 9 C 3.451654 1.349131 2.247086 0.000000 10 H 3.877967 2.247086 2.896609 1.068405 0.000000 11 H 2.496853 3.803646 4.502119 2.795448 2.446328 12 H 4.286819 2.795439 2.446315 3.803628 4.502086 13 O 3.898181 1.404850 2.065966 2.263531 3.321334 14 C 3.356808 2.288198 3.257466 2.288199 3.257468 15 H 4.348038 3.003457 3.881421 3.003458 3.881425 16 H 2.735958 2.984318 3.911411 2.984317 3.911409 17 O 3.073587 2.263531 3.321333 1.404850 2.065967 18 C 3.999009 2.877151 2.653515 3.218743 3.392913 19 H 4.584572 3.952358 3.630714 4.319467 4.438674 20 H 4.894239 2.783902 2.219990 3.296455 3.408744 21 C 3.491632 3.218783 3.392975 2.877165 2.653511 22 H 4.273821 3.296548 3.408862 2.783958 2.220019 23 H 3.933918 4.319500 4.438729 3.952378 3.630735 11 12 13 14 15 11 H 0.000000 12 H 4.931434 0.000000 13 O 4.555171 3.039022 0.000000 14 C 4.167783 4.167800 1.456643 0.000000 15 H 5.055392 5.055411 2.079448 1.097228 0.000000 16 H 4.192280 4.192307 2.082952 1.097306 1.866441 17 O 3.039007 4.555171 2.334812 1.456643 2.079448 18 C 3.531044 2.203763 3.882031 4.657789 5.633777 19 H 4.219719 2.589558 4.858536 5.659392 6.662709 20 H 4.188786 2.480703 3.949376 4.910513 5.761316 21 C 2.203764 3.531047 4.321354 4.657800 5.633789 22 H 2.480692 4.188820 4.581677 4.910564 5.761372 23 H 2.589577 4.219691 5.372227 5.659390 6.662712 16 17 18 19 20 16 H 0.000000 17 O 2.082953 0.000000 18 C 4.825242 4.321325 0.000000 19 H 5.709286 5.372215 1.114198 0.000000 20 H 5.289295 4.581597 1.105763 1.762872 0.000000 21 C 4.825245 3.882033 1.543508 2.171563 2.188242 22 H 5.289331 3.949408 2.188242 2.882264 2.310121 23 H 5.709266 4.858538 2.171563 2.250877 2.882290 21 22 23 21 C 0.000000 22 H 1.105763 0.000000 23 H 1.114198 1.762873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902804 1.0385721 0.9609906 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9966242506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312317282944E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493980 -0.000655767 0.000308768 2 6 0.012533328 -0.003398756 0.009152339 3 6 0.012533030 0.003398801 0.009152283 4 6 0.000493931 0.000655735 0.000308769 5 1 -0.000402764 0.000090523 -0.000191405 6 1 -0.000402764 -0.000090530 -0.000191407 7 6 -0.012058376 0.000369414 -0.011575078 8 1 -0.000446071 -0.000063228 -0.000244149 9 6 -0.012058511 -0.000369638 -0.011575280 10 1 -0.000446107 0.000063215 -0.000244195 11 1 0.001635850 0.000406049 0.001100741 12 1 0.001635871 -0.000406035 0.001100736 13 8 -0.002803487 -0.000134300 0.000138266 14 6 -0.001597423 0.000000062 0.000864112 15 1 -0.000173010 0.000000012 0.000180960 16 1 -0.000019008 -0.000000002 0.000047426 17 8 -0.002803268 0.000134447 0.000138498 18 6 0.002246096 -0.000110221 0.001456842 19 1 0.000482516 0.000049709 -0.000928159 20 1 -0.000786116 0.000082946 0.000235824 21 6 0.002245915 0.000110208 0.001456550 22 1 -0.000786146 -0.000082966 0.000235748 23 1 0.000482534 -0.000049678 -0.000928191 ------------------------------------------------------------------- Cartesian Forces: Max 0.012533328 RMS 0.004013564 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303604 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32021 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645507 -0.728655 1.441618 2 6 0 1.166063 -1.403112 0.397979 3 6 0 1.166071 1.403114 0.397961 4 6 0 0.645505 0.728674 1.441606 5 1 0 0.092320 -1.230084 2.231902 6 1 0 0.092308 1.230115 2.231876 7 6 0 -0.718305 -0.674145 -1.089315 8 1 0 -0.219754 -1.449240 -1.629376 9 6 0 -0.718290 0.674109 -1.089335 10 1 0 -0.219720 1.449177 -1.629416 11 1 0 1.003202 2.471183 0.266876 12 1 0 1.003196 -2.471184 0.266915 13 8 0 -1.724551 -1.167494 -0.242242 14 6 0 -2.380183 0.000020 0.331621 15 1 0 -3.427781 0.000024 0.005125 16 1 0 -2.204331 0.000036 1.414669 17 8 0 -1.724531 1.167503 -0.242281 18 6 0 2.128427 -0.771850 -0.568782 19 1 0 3.143144 -1.125099 -0.274079 20 1 0 1.976627 -1.154011 -1.595497 21 6 0 2.128450 0.771835 -0.568772 22 1 0 1.976699 1.154012 -1.595488 23 1 0 3.143166 1.125050 -0.274027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.429948 2.806226 0.000000 4 C 1.457330 2.429949 1.347239 0.000000 5 H 1.087196 2.132167 3.383787 2.183419 0.000000 6 H 2.183419 3.383786 2.132168 1.087196 2.460199 7 C 2.875513 2.508840 3.174566 3.198975 3.463620 8 H 3.270920 2.456173 3.763845 3.863018 3.880063 9 C 3.198971 3.174545 2.508847 2.875513 3.913267 10 H 3.863006 3.763811 2.456175 3.270919 4.710158 11 H 3.427380 3.879932 1.088338 2.131731 4.288405 12 H 2.131730 1.088339 3.879934 3.427380 2.496236 13 O 2.940261 2.970025 3.920915 3.471017 3.070232 14 C 3.304218 3.814320 3.814313 3.304208 3.352237 15 H 4.380201 4.819391 4.819384 4.380190 4.343135 16 H 2.941648 3.789729 3.789714 2.941633 2.730508 17 O 3.471025 3.920909 2.970017 2.940258 3.894991 18 C 2.498525 1.503084 2.567332 2.914154 3.492785 19 H 3.055974 2.106609 3.279073 3.552218 3.949492 20 H 3.343184 2.166336 3.342120 3.813186 4.266777 21 C 2.914148 2.567331 1.503084 2.498522 3.999660 22 H 3.813204 3.342144 2.166336 3.343192 4.887097 23 H 3.552177 3.279044 2.106607 3.055948 4.597173 6 7 8 9 10 6 H 0.000000 7 C 3.913261 0.000000 8 H 4.710158 1.068171 0.000000 9 C 3.463619 1.348255 2.246952 0.000000 10 H 3.880068 2.246952 2.898417 1.068171 0.000000 11 H 2.496238 3.833527 4.523396 2.834135 2.477087 12 H 4.288402 2.834126 2.477074 3.833509 4.523363 13 O 3.894966 1.404798 2.065898 2.263102 3.322007 14 C 3.352210 2.288099 3.257808 2.288099 3.257809 15 H 4.343107 2.998927 3.881159 2.998929 3.881163 16 H 2.730471 2.988768 3.912181 2.988767 3.912179 17 O 3.070225 2.263101 3.322006 1.404798 2.065899 18 C 3.999666 2.895580 2.664146 3.235054 3.401720 19 H 4.597221 3.972248 3.640189 4.337334 4.446649 20 H 4.887075 2.783730 2.216394 3.295574 3.406124 21 C 3.492782 3.235094 3.401781 2.895594 2.664143 22 H 4.266783 3.295666 3.406241 2.783786 2.216423 23 H 3.949471 4.337367 4.446703 3.972269 3.640211 11 12 13 14 15 11 H 0.000000 12 H 4.942367 0.000000 13 O 4.576003 3.065852 0.000000 14 C 4.190243 4.190260 1.456798 0.000000 15 H 5.080232 5.080252 2.079731 1.097298 0.000000 16 H 4.208594 4.208622 2.082947 1.097232 1.866453 17 O 3.065836 4.576004 2.334997 1.456798 2.079731 18 C 3.532948 2.202787 3.886979 4.661982 5.638849 19 H 4.219624 2.585342 4.867983 5.669206 6.672399 20 H 4.190229 2.480139 3.940838 4.901772 5.753383 21 C 2.202788 3.532950 4.325879 4.661993 5.638861 22 H 2.480128 4.190263 4.573830 4.901823 5.753439 23 H 2.585361 4.219596 5.380653 5.669204 6.672402 16 17 18 19 20 16 H 0.000000 17 O 2.082948 0.000000 18 C 4.827285 4.325850 0.000000 19 H 5.719553 5.380640 1.114129 0.000000 20 H 5.279521 4.573750 1.105999 1.762878 0.000000 21 C 4.827288 3.886980 1.543685 2.171360 2.187715 22 H 5.279557 3.940870 2.187714 2.881157 2.308024 23 H 5.719534 4.867985 2.171360 2.250150 2.881183 21 22 23 21 C 0.000000 22 H 1.105999 0.000000 23 H 1.114129 1.762879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829460 1.0324609 0.9565249 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5366821680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337522808748E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521447 -0.000482605 0.000341525 2 6 0.011474096 -0.002765245 0.008306136 3 6 0.011473832 0.002765279 0.008306074 4 6 0.000521408 0.000482559 0.000341511 5 1 -0.000313088 0.000067747 -0.000154667 6 1 -0.000313087 -0.000067752 -0.000154670 7 6 -0.011083355 0.000249975 -0.010410230 8 1 -0.000520507 -0.000043095 -0.000346343 9 6 -0.011083455 -0.000250175 -0.010410390 10 1 -0.000520537 0.000043082 -0.000346383 11 1 0.001592862 0.000353472 0.001075942 12 1 0.001592884 -0.000353459 0.001075937 13 8 -0.002874028 -0.000057291 -0.000130723 14 6 -0.001518796 0.000000059 0.000831511 15 1 -0.000171315 0.000000012 0.000196205 16 1 0.000003986 -0.000000002 0.000042567 17 8 -0.002873820 0.000057410 -0.000130520 18 6 0.002332432 -0.000084661 0.001411098 19 1 0.000441387 0.000026984 -0.000868434 20 1 -0.000728002 0.000084424 0.000240787 21 6 0.002332280 0.000084675 0.001410817 22 1 -0.000728030 -0.000084439 0.000240715 23 1 0.000441406 -0.000026953 -0.000868466 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474096 RMS 0.003664660 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271169 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57806 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646189 -0.729186 1.442082 2 6 0 1.179992 -1.406260 0.408010 3 6 0 1.179999 1.406263 0.407992 4 6 0 0.646186 0.729205 1.442070 5 1 0 0.088097 -1.229251 2.229925 6 1 0 0.088086 1.229282 2.229899 7 6 0 -0.731769 -0.673815 -1.101834 8 1 0 -0.227838 -1.449882 -1.635086 9 6 0 -0.731755 0.673779 -1.101854 10 1 0 -0.227804 1.449819 -1.635127 11 1 0 1.026666 2.476427 0.282711 12 1 0 1.026660 -2.476427 0.282750 13 8 0 -1.727325 -1.167532 -0.242478 14 6 0 -2.382057 0.000020 0.332658 15 1 0 -3.430362 0.000024 0.008201 16 1 0 -2.204076 0.000036 1.415288 17 8 0 -1.727305 1.167541 -0.242517 18 6 0 2.131385 -0.771913 -0.567020 19 1 0 3.150053 -1.125000 -0.286517 20 1 0 1.966058 -1.152887 -1.592354 21 6 0 2.131407 0.771898 -0.567011 22 1 0 1.966129 1.152889 -1.592347 23 1 0 3.150075 1.124952 -0.286465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346358 0.000000 3 C 2.431962 2.812523 0.000000 4 C 1.458391 2.431962 1.346358 0.000000 5 H 1.087303 2.131418 3.384911 2.183513 0.000000 6 H 2.183513 3.384911 2.131418 1.087303 2.458533 7 C 2.893672 2.543803 3.203304 3.215381 3.475817 8 H 3.279068 2.481557 3.783350 3.870559 3.884173 9 C 3.215377 3.203284 2.543811 2.893673 3.923574 10 H 3.870547 3.783316 2.481560 3.279067 4.713367 11 H 3.429994 3.887733 1.088328 2.131118 4.290059 12 H 2.131117 1.088328 3.887735 3.429994 2.495563 13 O 2.943375 2.988749 3.937012 3.474027 3.067954 14 C 3.306484 3.830339 3.830332 3.306473 3.348491 15 H 4.382468 4.836615 4.836608 4.382457 4.338978 16 H 2.942191 3.800552 3.800537 2.942176 2.725590 17 O 3.474035 3.937006 2.988740 2.943371 3.892720 18 C 2.498824 1.502740 2.569092 2.914723 3.493863 19 H 3.068234 2.107751 3.281882 3.563066 3.964709 20 H 3.336073 2.164152 3.341934 3.806844 4.259388 21 C 2.914718 2.569091 1.502739 2.498821 4.000320 22 H 3.806863 3.341958 2.164152 3.336082 4.879688 23 H 3.563026 3.281853 2.107749 3.068209 4.609794 6 7 8 9 10 6 H 0.000000 7 C 3.923567 0.000000 8 H 4.713367 1.067982 0.000000 9 C 3.475816 1.347594 2.246821 0.000000 10 H 3.884179 2.246821 2.899701 1.067981 0.000000 11 H 2.495565 3.864335 4.546167 2.873779 2.511120 12 H 4.290057 2.873770 2.511106 3.864318 4.546135 13 O 3.892695 1.404771 2.065803 2.262767 3.322433 14 C 3.348464 2.288072 3.258051 2.288072 3.258052 15 H 4.338950 2.994769 3.880565 2.994770 3.880568 16 H 2.725553 2.992936 3.913127 2.992935 3.913125 17 O 3.067946 2.262766 3.322432 1.404771 2.065804 18 C 4.000326 2.914327 2.677001 3.251714 3.412143 19 H 4.609841 3.992099 3.651621 4.355320 4.456272 20 H 4.879665 2.783594 2.214320 3.294768 3.404253 21 C 3.493861 3.251754 3.412203 2.914341 2.676999 22 H 4.259395 3.294861 3.404370 2.783650 2.214349 23 H 3.964688 4.355354 4.456327 3.992120 3.651643 11 12 13 14 15 11 H 0.000000 12 H 4.952855 0.000000 13 O 4.597687 3.094108 0.000000 14 C 4.213607 4.213625 1.456926 0.000000 15 H 5.106175 5.106195 2.079991 1.097367 0.000000 16 H 4.225273 4.225300 2.082953 1.097162 1.866460 17 O 3.094092 4.597688 2.335073 1.456926 2.079990 18 C 3.534708 2.201794 3.892491 4.666526 5.644448 19 H 4.219369 2.580547 4.877763 5.679198 6.682395 20 H 4.191689 2.479969 3.932361 4.892952 5.745636 21 C 2.201795 3.534711 4.330880 4.666536 5.644460 22 H 2.479957 4.191721 4.565973 4.893003 5.745691 23 H 2.580565 4.219341 5.389476 5.679197 6.682399 16 17 18 19 20 16 H 0.000000 17 O 2.082953 0.000000 18 C 4.829251 4.330851 0.000000 19 H 5.729620 5.389463 1.114019 0.000000 20 H 5.269266 4.565893 1.106248 1.762905 0.000000 21 C 4.829253 3.892491 1.543812 2.171299 2.187114 22 H 5.269302 3.932393 2.187114 2.880216 2.305776 23 H 5.729601 4.877765 2.171300 2.249953 2.880243 21 22 23 21 C 0.000000 22 H 1.106248 0.000000 23 H 1.114019 1.762905 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758857 1.0261856 0.9519729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0713111501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360615322427E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568674 -0.000356038 0.000364154 2 6 0.010451537 -0.002208013 0.007500022 3 6 0.010451305 0.002208039 0.007499957 4 6 0.000568642 0.000355983 0.000364130 5 1 -0.000236902 0.000049117 -0.000122867 6 1 -0.000236900 -0.000049121 -0.000122871 7 6 -0.010133636 0.000169816 -0.009292302 8 1 -0.000563056 -0.000029257 -0.000409501 9 6 -0.010133711 -0.000169993 -0.009292430 10 1 -0.000563081 0.000029245 -0.000409535 11 1 0.001518404 0.000296902 0.001028662 12 1 0.001518426 -0.000296890 0.001028658 13 8 -0.002922225 -0.000003037 -0.000380326 14 6 -0.001428300 0.000000056 0.000796729 15 1 -0.000167949 0.000000012 0.000210604 16 1 0.000028334 -0.000000001 0.000037225 17 8 -0.002922026 0.000003132 -0.000380149 18 6 0.002363302 -0.000061407 0.001345843 19 1 0.000398692 0.000010605 -0.000797983 20 1 -0.000660694 0.000081993 0.000242242 21 6 0.002363175 0.000061441 0.001345576 22 1 -0.000660721 -0.000082005 0.000242175 23 1 0.000398711 -0.000010575 -0.000798014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451537 RMS 0.003330905 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387161 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83592 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647010 -0.729607 1.442627 2 6 0 1.193887 -1.408993 0.417919 3 6 0 1.193894 1.408996 0.417901 4 6 0 0.647008 0.729625 1.442615 5 1 0 0.084633 -1.228603 2.228223 6 1 0 0.084622 1.228633 2.228197 7 6 0 -0.745243 -0.673564 -1.114063 8 1 0 -0.237238 -1.450331 -1.642100 9 6 0 -0.745229 0.673527 -1.114084 10 1 0 -0.237205 1.450267 -1.642141 11 1 0 1.050978 2.481350 0.299154 12 1 0 1.050972 -2.481350 0.299193 13 8 0 -1.730411 -1.167527 -0.242985 14 6 0 -2.383984 0.000020 0.333747 15 1 0 -3.433133 0.000024 0.011806 16 1 0 -2.203389 0.000036 1.415881 17 8 0 -1.730391 1.167537 -0.243024 18 6 0 2.134642 -0.771952 -0.565182 19 1 0 3.156952 -1.125117 -0.298948 20 1 0 1.955608 -1.151729 -1.588933 21 6 0 2.134664 0.771937 -0.565174 22 1 0 1.955679 1.151730 -1.588926 23 1 0 3.156975 1.125069 -0.298896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345610 0.000000 3 C 2.433673 2.817989 0.000000 4 C 1.459232 2.433674 1.345610 0.000000 5 H 1.087395 2.130772 3.385949 2.183599 0.000000 6 H 2.183599 3.385949 2.130772 1.087395 2.457236 7 C 2.911731 2.578381 3.231752 3.231703 3.488215 8 H 3.288902 2.508686 3.803615 3.879377 3.890009 9 C 3.231700 3.231732 2.578389 2.911731 3.934182 10 H 3.879366 3.803582 2.508689 3.288902 4.718013 11 H 3.432341 3.894778 1.088334 2.130548 4.291723 12 H 2.130547 1.088334 3.894780 3.432341 2.494864 13 O 2.947065 3.007760 3.953075 3.477435 3.066755 14 C 3.308911 3.846240 3.846232 3.308901 3.345538 15 H 4.384881 4.853820 4.853812 4.384870 4.335517 16 H 2.942426 3.810876 3.810861 2.942410 2.721121 17 O 3.477443 3.953069 3.007751 2.947062 3.891383 18 C 2.499228 1.502441 2.570602 2.915311 3.494879 19 H 3.080474 2.109054 3.284691 3.573923 3.979503 20 H 3.328809 2.161911 3.341392 3.800291 4.251722 21 C 2.915306 2.570601 1.502441 2.499225 4.000982 22 H 3.800310 3.341416 2.161911 3.328819 4.872108 23 H 3.573884 3.284663 2.109051 3.080449 4.622271 6 7 8 9 10 6 H 0.000000 7 C 3.934175 0.000000 8 H 4.718012 1.067829 0.000000 9 C 3.488214 1.347091 2.246693 0.000000 10 H 3.890014 2.246692 2.900598 1.067829 0.000000 11 H 2.494866 3.895776 4.570129 2.914073 2.547778 12 H 4.291721 2.914065 2.547764 3.895759 4.570098 13 O 3.891358 1.404755 2.065688 2.262494 3.322672 14 C 3.345511 2.288087 3.258221 2.288088 3.258222 15 H 4.335489 2.990996 3.879778 2.990997 3.879781 16 H 2.721084 2.996756 3.914148 2.996755 3.914147 17 O 3.066747 2.262494 3.322672 1.404755 2.065689 18 C 4.000987 2.933375 2.691796 3.268693 3.423997 19 H 4.622317 4.011912 3.664744 4.373395 4.467334 20 H 4.872084 2.783655 2.213722 3.294171 3.403182 21 C 3.494877 3.268733 3.424057 2.933389 2.691794 22 H 4.251730 3.294263 3.403298 2.783712 2.213751 23 H 3.979482 4.373429 4.467389 4.011934 3.664767 11 12 13 14 15 11 H 0.000000 12 H 4.962701 0.000000 13 O 4.619994 3.123488 0.000000 14 C 4.237589 4.237607 1.457032 0.000000 15 H 5.132913 5.132934 2.080230 1.097434 0.000000 16 H 4.242040 4.242068 2.082966 1.097099 1.866467 17 O 3.123472 4.619995 2.335064 1.457033 2.080229 18 C 3.536295 2.200801 3.898580 4.671402 5.650573 19 H 4.218940 2.575324 4.887868 5.689306 6.692662 20 H 4.193148 2.480177 3.924100 4.884187 5.738243 21 C 2.200802 3.536297 4.336374 4.671412 5.650586 22 H 2.480165 4.193181 4.558265 4.884238 5.738298 23 H 2.575341 4.218912 5.398673 5.689305 6.692666 16 17 18 19 20 16 H 0.000000 17 O 2.082966 0.000000 18 C 4.831055 4.336344 0.000000 19 H 5.739326 5.398658 1.113878 0.000000 20 H 5.258586 4.558185 1.106503 1.762952 0.000000 21 C 4.831057 3.898581 1.543889 2.171351 2.186467 22 H 5.258622 3.924132 2.186466 2.879434 2.303460 23 H 5.739308 4.887869 2.171351 2.250187 2.879460 21 22 23 21 C 0.000000 22 H 1.106503 0.000000 23 H 1.113878 1.762952 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691096 1.0197533 0.9473299 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6016561477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381662556214E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632921 -0.000263660 0.000381886 2 6 0.009478730 -0.001732787 0.006741425 3 6 0.009478524 0.001732805 0.006741359 4 6 0.000632899 0.000263599 0.000381855 5 1 -0.000173263 0.000034534 -0.000095926 6 1 -0.000173260 -0.000034538 -0.000095930 7 6 -0.009224564 0.000115642 -0.008244719 8 1 -0.000581066 -0.000019882 -0.000442351 9 6 -0.009224619 -0.000115798 -0.008244821 10 1 -0.000581087 0.000019871 -0.000442380 11 1 0.001421692 0.000240747 0.000965552 12 1 0.001421715 -0.000240736 0.000965548 13 8 -0.002953837 0.000031002 -0.000604487 14 6 -0.001330889 0.000000052 0.000761599 15 1 -0.000163230 0.000000012 0.000223896 16 1 0.000052684 -0.000000002 0.000031608 17 8 -0.002953651 -0.000030927 -0.000604334 18 6 0.002351756 -0.000042545 0.001271536 19 1 0.000357055 -0.000000151 -0.000721763 20 1 -0.000588605 0.000076800 0.000240508 21 6 0.002351649 0.000042592 0.001271286 22 1 -0.000588629 -0.000076809 0.000240447 23 1 0.000357074 0.000000180 -0.000721795 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478730 RMS 0.003017302 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593096 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09378 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648022 -0.729940 1.443261 2 6 0 1.207751 -1.411334 0.427707 3 6 0 1.207758 1.411337 0.427690 4 6 0 0.648020 0.729958 1.443249 5 1 0 0.081888 -1.228113 2.226785 6 1 0 0.081876 1.228142 2.226759 7 6 0 -0.758730 -0.673371 -1.125997 8 1 0 -0.247779 -1.450637 -1.650192 9 6 0 -0.758716 0.673334 -1.126018 10 1 0 -0.247746 1.450573 -1.650233 11 1 0 1.075864 2.485880 0.316013 12 1 0 1.075859 -2.485880 0.316052 13 8 0 -1.733840 -1.167492 -0.243785 14 6 0 -2.385955 0.000020 0.334895 15 1 0 -3.436100 0.000024 0.016007 16 1 0 -2.202194 0.000036 1.416440 17 8 0 -1.733820 1.167502 -0.243825 18 6 0 2.138190 -0.771969 -0.563271 19 1 0 3.163826 -1.125399 -0.311239 20 1 0 1.945412 -1.150571 -1.585236 21 6 0 2.138212 0.771954 -0.563262 22 1 0 1.945482 1.150572 -1.585231 23 1 0 3.163849 1.125352 -0.311188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.435109 2.822671 0.000000 4 C 1.459898 2.435109 1.344970 0.000000 5 H 1.087472 2.130216 3.386890 2.183684 0.000000 6 H 2.183684 3.386889 2.130216 1.087472 2.456255 7 C 2.929716 2.612592 3.259911 3.247969 3.500789 8 H 3.300199 2.537277 3.824535 3.889322 3.897326 9 C 3.247966 3.259892 2.612599 2.929717 3.945047 10 H 3.889311 3.824503 2.537280 3.300199 4.723906 11 H 3.434419 3.901045 1.088352 2.130017 4.293341 12 H 2.130016 1.088352 3.901046 3.434419 2.494165 13 O 2.951414 3.027098 3.969161 3.481331 3.066637 14 C 3.311545 3.862027 3.862019 3.311534 3.343322 15 H 4.387477 4.871015 4.871006 4.387466 4.332678 16 H 2.942331 3.820639 3.820624 2.942316 2.716990 17 O 3.481338 3.969155 3.027089 2.951410 3.890974 18 C 2.499708 1.502180 2.571873 2.915907 3.495835 19 H 3.092560 2.110458 3.287438 3.584670 3.993803 20 H 3.321437 2.159649 3.340565 3.793592 4.243847 21 C 2.915902 2.571872 1.502179 2.499705 4.001637 22 H 3.793612 3.340588 2.159649 3.321447 4.864421 23 H 3.584632 3.287410 2.110455 3.092537 4.634500 6 7 8 9 10 6 H 0.000000 7 C 3.945041 0.000000 8 H 4.723905 1.067705 0.000000 9 C 3.500788 1.346704 2.246568 0.000000 10 H 3.897332 2.246568 2.901210 1.067705 0.000000 11 H 2.494166 3.927594 4.595015 2.954736 2.586490 12 H 4.293339 2.954727 2.586476 3.927577 4.594983 13 O 3.890949 1.404740 2.065558 2.262265 3.322776 14 C 3.343295 2.288126 3.258339 2.288127 3.258340 15 H 4.332650 2.987632 3.878921 2.987633 3.878924 16 H 2.716954 3.000175 3.915153 3.000175 3.915152 17 O 3.066629 2.262264 3.322776 1.404740 2.065559 18 C 4.001642 2.952716 2.708290 3.285978 3.437131 19 H 4.634545 4.031700 3.679351 4.391542 4.479660 20 H 4.864396 2.784062 2.214575 3.293906 3.402957 21 C 3.495833 3.286017 3.437190 2.952730 2.708288 22 H 4.243855 3.293998 3.403072 2.784119 2.214604 23 H 3.993783 4.391576 4.479716 4.031722 3.679373 11 12 13 14 15 11 H 0.000000 12 H 4.971760 0.000000 13 O 4.642730 3.153724 0.000000 14 C 4.261930 4.261949 1.457124 0.000000 15 H 5.160165 5.160186 2.080451 1.097495 0.000000 16 H 4.258641 4.258669 2.082985 1.097045 1.866477 17 O 3.153706 4.642731 2.334994 1.457124 2.080451 18 C 3.537691 2.199829 3.905270 4.676597 5.657230 19 H 4.218337 2.569827 4.898312 5.699485 6.703186 20 H 4.194596 2.480739 3.916206 4.875602 5.731363 21 C 2.199830 3.537693 4.342385 4.676607 5.657242 22 H 2.480728 4.194628 4.550858 4.875654 5.731418 23 H 2.569844 4.218309 5.408238 5.699484 6.703190 16 17 18 19 20 16 H 0.000000 17 O 2.082986 0.000000 18 C 4.832616 4.342356 0.000000 19 H 5.748535 5.408223 1.113715 0.000000 20 H 5.247532 4.550779 1.106759 1.763019 0.000000 21 C 4.832619 3.905270 1.543922 2.171485 2.185796 22 H 5.247568 3.916238 2.185795 2.878795 2.301143 23 H 5.748517 4.898314 2.171485 2.250750 2.878821 21 22 23 21 C 0.000000 22 H 1.106759 0.000000 23 H 1.113716 1.763020 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626171 1.0131669 0.9425871 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1282046655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400761154955E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710586 -0.000196240 0.000397751 2 6 0.008561059 -0.001337658 0.006032768 3 6 0.008560879 0.001337672 0.006032705 4 6 0.000710569 0.000196176 0.000397716 5 1 -0.000120459 0.000023550 -0.000073252 6 1 -0.000120457 -0.000023554 -0.000073257 7 6 -0.008365334 0.000078759 -0.007279511 8 1 -0.000580850 -0.000013529 -0.000452723 9 6 -0.008365374 -0.000078895 -0.007279591 10 1 -0.000580869 0.000013518 -0.000452748 11 1 0.001310727 0.000188193 0.000892172 12 1 0.001310749 -0.000188183 0.000892169 13 8 -0.002971515 0.000048919 -0.000799943 14 6 -0.001230621 0.000000048 0.000727194 15 1 -0.000157374 0.000000012 0.000235772 16 1 0.000075929 -0.000000002 0.000025831 17 8 -0.002971342 -0.000048860 -0.000799811 18 6 0.002309081 -0.000028675 0.001196061 19 1 0.000317996 -0.000006507 -0.000643456 20 1 -0.000515179 0.000069980 0.000235931 21 6 0.002308990 0.000028729 0.001195829 22 1 -0.000515203 -0.000069987 0.000235876 23 1 0.000318013 0.000006533 -0.000643486 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561059 RMS 0.002726176 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845947 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35164 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649278 -0.730203 1.443995 2 6 0 1.221579 -1.413315 0.437370 3 6 0 1.221585 1.413317 0.437352 4 6 0 0.649275 0.730221 1.443983 5 1 0 0.079835 -1.227753 2.225602 6 1 0 0.079823 1.227783 2.225576 7 6 0 -0.772236 -0.673221 -1.137635 8 1 0 -0.259311 -1.450839 -1.659171 9 6 0 -0.772222 0.673184 -1.137655 10 1 0 -0.259278 1.450775 -1.659213 11 1 0 1.101069 2.489970 0.333113 12 1 0 1.101064 -2.489969 0.333152 13 8 0 -1.737648 -1.167439 -0.244902 14 6 0 -2.387965 0.000020 0.336108 15 1 0 -3.439271 0.000024 0.020875 16 1 0 -2.200418 0.000036 1.416957 17 8 0 -1.737627 1.167448 -0.244941 18 6 0 2.142025 -0.771967 -0.561280 19 1 0 3.170673 -1.125801 -0.323268 20 1 0 1.935595 -1.149439 -1.581269 21 6 0 2.142047 0.771952 -0.561272 22 1 0 1.935665 1.149440 -1.581264 23 1 0 3.170697 1.125754 -0.323218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.436297 2.826632 0.000000 4 C 1.460424 2.436297 1.344419 0.000000 5 H 1.087535 2.129739 3.387726 2.183771 0.000000 6 H 2.183771 3.387726 2.129739 1.087535 2.455537 7 C 2.947670 2.646446 3.287788 3.264214 3.513530 8 H 3.312776 2.567085 3.846018 3.900271 3.905925 9 C 3.264211 3.287769 2.646453 2.947671 3.956143 10 H 3.900261 3.845986 2.567089 3.312777 4.730888 11 H 3.436231 3.906536 1.088380 2.129522 4.294869 12 H 2.129522 1.088380 3.906537 3.436231 2.493485 13 O 2.956512 3.046797 3.985327 3.485806 3.067617 14 C 3.314435 3.877702 3.877694 3.314424 3.341803 15 H 4.390300 4.888201 4.888192 4.390288 4.330400 16 H 2.941895 3.829780 3.829764 2.941880 2.713103 17 O 3.485814 3.985321 3.046787 2.956507 3.891496 18 C 2.500233 1.501949 2.572925 2.916496 3.496725 19 H 3.104376 2.111920 3.290077 3.595197 4.007545 20 H 3.313999 2.157395 3.339515 3.786804 4.235829 21 C 2.916492 2.572924 1.501949 2.500231 4.002276 22 H 3.786825 3.339538 2.157396 3.314010 4.856685 23 H 3.595159 3.290049 2.111918 3.104353 4.646387 6 7 8 9 10 6 H 0.000000 7 C 3.956136 0.000000 8 H 4.730887 1.067605 0.000000 9 C 3.513529 1.346406 2.246448 0.000000 10 H 3.905932 2.246448 2.901613 1.067605 0.000000 11 H 2.493487 3.959564 4.620584 2.995511 2.626753 12 H 4.294867 2.995503 2.626740 3.959547 4.620553 13 O 3.891471 1.404721 2.065418 2.262067 3.322784 14 C 3.341776 2.288177 3.258420 2.288177 3.258421 15 H 4.330372 2.984707 3.878105 2.984708 3.878108 16 H 2.713066 3.003151 3.916056 3.003151 3.916055 17 O 3.067608 2.262067 3.322784 1.404721 2.065419 18 C 4.002280 2.972348 2.726287 3.303559 3.451419 19 H 4.646431 4.051488 3.695278 4.409762 4.493112 20 H 4.856660 2.784950 2.216872 3.294089 3.403624 21 C 3.496723 3.303599 3.451478 2.972362 2.726286 22 H 4.235838 3.294181 3.403739 2.785007 2.216902 23 H 4.007525 4.409797 4.493167 4.051510 3.695301 11 12 13 14 15 11 H 0.000000 12 H 4.979939 0.000000 13 O 4.665731 3.184575 0.000000 14 C 4.286399 4.286418 1.457205 0.000000 15 H 5.187678 5.187699 2.080655 1.097550 0.000000 16 H 4.274846 4.274874 2.083009 1.096999 1.866494 17 O 3.184557 4.665732 2.334887 1.457205 2.080655 18 C 3.538892 2.198895 3.912589 4.682102 5.664427 19 H 4.217569 2.564201 4.909123 5.709703 6.713961 20 H 4.196020 2.481626 3.908825 4.867316 5.725147 21 C 2.198896 3.538894 4.348949 4.682112 5.664439 22 H 2.481614 4.196051 4.543899 4.867367 5.725202 23 H 2.564218 4.217541 5.418183 5.709703 6.713966 16 17 18 19 20 16 H 0.000000 17 O 2.083010 0.000000 18 C 4.833862 4.348919 0.000000 19 H 5.757128 5.418168 1.113538 0.000000 20 H 5.236149 4.543820 1.107012 1.763106 0.000000 21 C 4.833864 3.912589 1.543919 2.171678 2.185122 22 H 5.236186 3.908857 2.185122 2.878284 2.298879 23 H 5.757111 4.909125 2.171678 2.251555 2.878311 21 22 23 21 C 0.000000 22 H 1.107012 0.000000 23 H 1.113538 1.763107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564008 1.0064271 0.9377338 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6509803157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418025773900E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797272 -0.000146999 0.000413606 2 6 0.007700129 -0.001016370 0.005373909 3 6 0.007699971 0.001016382 0.005373849 4 6 0.000797259 0.000146934 0.000413569 5 1 -0.000076570 0.000015608 -0.000054037 6 1 -0.000076566 -0.000015612 -0.000054041 7 6 -0.007561329 0.000053521 -0.006401599 8 1 -0.000567495 -0.000009175 -0.000447017 9 6 -0.007561357 -0.000053639 -0.006401663 10 1 -0.000567510 0.000009165 -0.000447038 11 1 0.001192102 0.000141302 0.000812970 12 1 0.001192123 -0.000141293 0.000812967 13 8 -0.002975913 0.000055145 -0.000965182 14 6 -0.001130717 0.000000044 0.000693893 15 1 -0.000150516 0.000000012 0.000245905 16 1 0.000097200 -0.000000002 0.000019936 17 8 -0.002975754 -0.000055100 -0.000965069 18 6 0.002244474 -0.000019367 0.001124496 19 1 0.000282355 -0.000009741 -0.000565686 20 1 -0.000442950 0.000062480 0.000228858 21 6 0.002244394 0.000019425 0.001124283 22 1 -0.000442972 -0.000062485 0.000228809 23 1 0.000282369 0.000009765 -0.000565716 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700129 RMS 0.002458304 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114164 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60951 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650837 -0.730409 1.444845 2 6 0 1.235357 -1.414968 0.446895 3 6 0 1.235363 1.414971 0.446877 4 6 0 0.650835 0.730427 1.444832 5 1 0 0.078467 -1.227499 2.224677 6 1 0 0.078456 1.227528 2.224651 7 6 0 -0.785764 -0.673106 -1.148979 8 1 0 -0.271709 -1.450963 -1.668875 9 6 0 -0.785750 0.673068 -1.148999 10 1 0 -0.271677 1.450899 -1.668918 11 1 0 1.126354 2.493595 0.350283 12 1 0 1.126349 -2.493594 0.350322 13 8 0 -1.741869 -1.167375 -0.246354 14 6 0 -2.390010 0.000020 0.337393 15 1 0 -3.442649 0.000025 0.026476 16 1 0 -2.197995 0.000036 1.417421 17 8 0 -1.741849 1.167385 -0.246393 18 6 0 2.146147 -0.771951 -0.559199 19 1 0 3.177500 -1.126286 -0.334914 20 1 0 1.926280 -1.148350 -1.577041 21 6 0 2.146168 0.771936 -0.559191 22 1 0 1.926350 1.148351 -1.577037 23 1 0 3.177524 1.126240 -0.334864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343945 0.000000 3 C 2.437265 2.829939 0.000000 4 C 1.460836 2.437266 1.343945 0.000000 5 H 1.087587 2.129330 3.388455 2.183858 0.000000 6 H 2.183858 3.388454 2.129330 1.087587 2.455027 7 C 2.965641 2.679944 3.315384 3.280484 3.526443 8 H 3.326491 2.597889 3.867978 3.912126 3.915650 9 C 3.280481 3.315365 2.679951 2.965641 3.967458 10 H 3.912116 3.867946 2.597893 3.326492 4.738829 11 H 3.437787 3.911276 1.088413 2.129065 4.296272 12 H 2.129064 1.088413 3.911277 3.437787 2.492842 13 O 2.962454 3.066883 4.001624 3.490959 3.069729 14 C 3.317638 3.893259 3.893250 3.317627 3.340961 15 H 4.393396 4.905374 4.905365 4.393385 4.328645 16 H 2.941113 3.838237 3.838221 2.941098 2.709389 17 O 3.490967 4.001618 3.066873 2.962450 3.892969 18 C 2.500773 1.501744 2.573780 2.917060 3.497540 19 H 3.115812 2.113406 3.292580 3.605401 4.020666 20 H 3.306542 2.155175 3.338297 3.779984 4.227734 21 C 2.917056 2.573779 1.501744 2.500771 4.002881 22 H 3.780005 3.338320 2.155175 3.306553 4.848955 23 H 3.605365 3.292552 2.113404 3.115790 4.657842 6 7 8 9 10 6 H 0.000000 7 C 3.967450 0.000000 8 H 4.738827 1.067524 0.000000 9 C 3.526442 1.346174 2.246334 0.000000 10 H 3.915657 2.246334 2.901862 1.067524 0.000000 11 H 2.492843 3.991487 4.646625 3.036166 2.668123 12 H 4.296271 3.036158 2.668109 3.991471 4.646594 13 O 3.892944 1.404697 2.065275 2.261894 3.322727 14 C 3.340934 2.288232 3.258476 2.288232 3.258476 15 H 4.328616 2.982254 3.877427 2.982255 3.877430 16 H 2.709352 3.005649 3.916785 3.005648 3.916784 17 O 3.069720 2.261894 3.322727 1.404697 2.065276 18 C 4.002885 2.992275 2.745627 3.321440 3.466758 19 H 4.657885 4.071307 3.712401 4.428066 4.507580 20 H 4.848929 2.786445 2.220623 3.294828 3.405224 21 C 3.497539 3.321479 3.466816 2.992289 2.745626 22 H 4.227744 3.294920 3.405339 2.786502 2.220653 23 H 4.020647 4.428101 4.507635 4.071329 3.712424 11 12 13 14 15 11 H 0.000000 12 H 4.987189 0.000000 13 O 4.688857 3.215829 0.000000 14 C 4.310788 4.310807 1.457278 0.000000 15 H 5.215221 5.215243 2.080844 1.097597 0.000000 16 H 4.290445 4.290473 2.083038 1.096964 1.866519 17 O 3.215811 4.688859 2.334760 1.457278 2.080844 18 C 3.539905 2.198015 3.920574 4.687913 5.672178 19 H 4.216662 2.558574 4.920339 5.719942 6.724995 20 H 4.197407 2.482801 3.902103 4.859441 5.719741 21 C 2.198016 3.539906 4.356103 4.687924 5.672190 22 H 2.482789 4.197437 4.537526 4.859492 5.719795 23 H 2.558590 4.216634 5.428530 5.719942 6.725000 16 17 18 19 20 16 H 0.000000 17 O 2.083038 0.000000 18 C 4.834724 4.356074 0.000000 19 H 5.765001 5.428513 1.113350 0.000000 20 H 5.224485 4.537447 1.107258 1.763213 0.000000 21 C 4.834727 3.920574 1.543888 2.171910 2.184461 22 H 5.224522 3.902135 2.184460 2.877885 2.296701 23 H 5.764984 4.920340 2.171911 2.252526 2.877912 21 22 23 21 C 0.000000 22 H 1.107257 0.000000 23 H 1.113350 1.763214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504491 0.9995329 0.9327582 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1697011781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433581805747E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888133 -0.000111009 0.000430636 2 6 0.006895982 -0.000760433 0.004763646 3 6 0.006895845 0.000760443 0.004763590 4 6 0.000888123 0.000110947 0.000430600 5 1 -0.000039847 0.000010099 -0.000037461 6 1 -0.000039845 -0.000010102 -0.000037465 7 6 -0.006815418 0.000036215 -0.005611455 8 1 -0.000544941 -0.000006140 -0.000430189 9 6 -0.006815437 -0.000036317 -0.005611505 10 1 -0.000544953 0.000006130 -0.000430207 11 1 0.001071009 0.000101187 0.000731394 12 1 0.001071028 -0.000101178 0.000731391 13 8 -0.002966557 0.000053740 -0.001099781 14 6 -0.001033660 0.000000040 0.000661494 15 1 -0.000142734 0.000000011 0.000253957 16 1 0.000115831 -0.000000002 0.000013902 17 8 -0.002966412 -0.000053706 -0.001099684 18 6 0.002165150 -0.000013693 0.001059403 19 1 0.000250503 -0.000010932 -0.000490303 20 1 -0.000373688 0.000054971 0.000219599 21 6 0.002165080 0.000013751 0.001059212 22 1 -0.000373708 -0.000054975 0.000219557 23 1 0.000250515 0.000010954 -0.000490332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895982 RMS 0.002213573 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374319 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86736 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652761 -0.730569 1.445830 2 6 0 1.249061 -1.416331 0.456262 3 6 0 1.249067 1.416333 0.456244 4 6 0 0.652759 0.730587 1.445818 5 1 0 0.077797 -1.227323 2.224025 6 1 0 0.077786 1.227353 2.223998 7 6 0 -0.799316 -0.673015 -1.160035 8 1 0 -0.284865 -1.451031 -1.679164 9 6 0 -0.799302 0.672978 -1.160055 10 1 0 -0.284832 1.450967 -1.679207 11 1 0 1.151494 2.496750 0.367361 12 1 0 1.151489 -2.496750 0.367400 13 8 0 -1.746540 -1.167311 -0.248158 14 6 0 -2.392086 0.000020 0.338755 15 1 0 -3.446240 0.000025 0.032874 16 1 0 -2.194866 0.000036 1.417821 17 8 0 -1.746519 1.167320 -0.248197 18 6 0 2.150560 -0.771926 -0.557012 19 1 0 3.184320 -1.126826 -0.346055 20 1 0 1.917586 -1.147315 -1.572565 21 6 0 2.150581 0.771911 -0.557004 22 1 0 1.917655 1.147316 -1.572563 23 1 0 3.184344 1.126780 -0.346005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.438042 2.832664 0.000000 4 C 1.461157 2.438043 1.343535 0.000000 5 H 1.087628 2.128982 3.389077 2.183942 0.000000 6 H 2.183942 3.389076 2.128983 1.087628 2.454677 7 C 2.983684 2.713076 3.342694 3.296830 3.539554 8 H 3.341227 2.629483 3.890334 3.924807 3.926379 9 C 3.296827 3.342676 2.713082 2.983685 3.979001 10 H 3.924798 3.890303 2.629487 3.341228 4.747627 11 H 3.439102 3.915307 1.088449 2.128647 4.297528 12 H 2.128646 1.088450 3.915307 3.439102 2.492250 13 O 2.969341 3.087369 4.018092 3.496885 3.073027 14 C 3.321215 3.908684 3.908675 3.321204 3.340799 15 H 4.396819 4.922517 4.922507 4.396808 4.327397 16 H 2.939992 3.845950 3.845934 2.939976 2.705804 17 O 3.496892 4.018086 3.087358 2.969336 3.895424 18 C 2.501297 1.501560 2.574462 2.917581 3.498270 19 H 3.126765 2.114888 3.294928 3.615189 4.033099 20 H 3.299116 2.153006 3.336956 3.773187 4.219635 21 C 2.917577 2.574461 1.501559 2.501295 4.003435 22 H 3.773209 3.336979 2.153007 3.299128 4.841287 23 H 3.615153 3.294900 2.114886 3.126743 4.668778 6 7 8 9 10 6 H 0.000000 7 C 3.978993 0.000000 8 H 4.747624 1.067457 0.000000 9 C 3.539553 1.345993 2.246227 0.000000 10 H 3.926386 2.246226 2.901998 1.067457 0.000000 11 H 2.492252 4.023184 4.672941 3.076484 2.710192 12 H 4.297527 3.076476 2.710178 4.023168 4.672910 13 O 3.895400 1.404664 2.065132 2.261742 3.322630 14 C 3.340772 2.288289 3.258517 2.288289 3.258518 15 H 4.327368 2.980305 3.876974 2.980306 3.876977 16 H 2.705767 3.007641 3.917273 3.007640 3.917272 17 O 3.073018 2.261742 3.322629 1.404664 2.065133 18 C 4.003439 3.012505 2.766171 3.339624 3.483060 19 H 4.668821 4.091193 3.730621 4.446474 4.522978 20 H 4.841261 2.788673 2.225847 3.296227 3.407798 21 C 3.498268 3.339663 3.483118 3.012519 2.766170 22 H 4.219645 3.296318 3.407912 2.788730 2.225877 23 H 4.033080 4.446510 4.523034 4.091216 3.730645 11 12 13 14 15 11 H 0.000000 12 H 4.993500 0.000000 13 O 4.711985 3.247290 0.000000 14 C 4.334909 4.334929 1.457346 0.000000 15 H 5.242582 5.242605 2.081017 1.097635 0.000000 16 H 4.305250 4.305278 2.083071 1.096941 1.866552 17 O 3.247272 4.711987 2.334631 1.457347 2.081016 18 C 3.540740 2.197202 3.929263 4.694031 5.680496 19 H 4.215644 2.553059 4.931998 5.730188 6.736298 20 H 4.198741 2.484219 3.896187 4.852092 5.715282 21 C 2.197202 3.540742 4.363888 4.694042 5.680508 22 H 2.484207 4.198771 4.531873 4.852143 5.715336 23 H 2.553075 4.215616 5.439306 5.730189 6.736302 16 17 18 19 20 16 H 0.000000 17 O 2.083071 0.000000 18 C 4.835144 4.363859 0.000000 19 H 5.772064 5.439288 1.113157 0.000000 20 H 5.212590 4.531794 1.107494 1.763338 0.000000 21 C 4.835147 3.929262 1.543837 2.172169 2.183822 22 H 5.212627 3.896218 2.183821 2.877583 2.294631 23 H 5.772049 4.932000 2.172169 2.253606 2.877609 21 22 23 21 C 0.000000 22 H 1.107494 0.000000 23 H 1.113157 1.763339 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447475 0.9924836 0.9276491 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6839121788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447560282170E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000978224 -0.000084582 0.000449571 2 6 0.006148239 -0.000560466 0.004200569 3 6 0.006148122 0.000560476 0.004200520 4 6 0.000978214 0.000084521 0.000449536 5 1 -0.000008917 0.000006439 -0.000022850 6 1 -0.000008916 -0.000006443 -0.000022854 7 6 -0.006128667 0.000024363 -0.004906672 8 1 -0.000516189 -0.000003986 -0.000405985 9 6 -0.006128681 -0.000024449 -0.004906711 10 1 -0.000516197 0.000003977 -0.000405997 11 1 0.000951374 0.000068221 0.000650071 12 1 0.000951392 -0.000068213 0.000650068 13 8 -0.002942485 0.000048024 -0.001204044 14 6 -0.000941325 0.000000038 0.000629358 15 1 -0.000134071 0.000000011 0.000259610 16 1 0.000131326 -0.000000003 0.000007675 17 8 -0.002942357 -0.000048002 -0.001203965 18 6 0.002076505 -0.000010609 0.001001311 19 1 0.000222554 -0.000010884 -0.000418606 20 1 -0.000308568 0.000047853 0.000208459 21 6 0.002076443 0.000010668 0.001001143 22 1 -0.000308585 -0.000047857 0.000208423 23 1 0.000222564 0.000010902 -0.000418632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148239 RMS 0.001991347 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606481 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12522 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655112 -0.730693 1.446976 2 6 0 1.262660 -1.417438 0.465445 3 6 0 1.262665 1.417441 0.465426 4 6 0 0.655109 0.730711 1.446963 5 1 0 0.077853 -1.227206 2.223670 6 1 0 0.077842 1.227235 2.223644 7 6 0 -0.812892 -0.672945 -1.170810 8 1 0 -0.298675 -1.451058 -1.689912 9 6 0 -0.812878 0.672907 -1.170831 10 1 0 -0.298643 1.450993 -1.689955 11 1 0 1.176272 2.499447 0.384184 12 1 0 1.176268 -2.499446 0.384222 13 8 0 -1.751691 -1.167250 -0.250329 14 6 0 -2.394192 0.000020 0.340198 15 1 0 -3.450041 0.000025 0.040118 16 1 0 -2.190986 0.000036 1.418142 17 8 0 -1.751670 1.167260 -0.250368 18 6 0 2.155271 -0.771894 -0.554701 19 1 0 3.191150 -1.127398 -0.356570 20 1 0 1.909634 -1.146338 -1.567862 21 6 0 2.155293 0.771880 -0.554694 22 1 0 1.909702 1.146339 -1.567860 23 1 0 3.191174 1.127352 -0.356521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.438655 2.834879 0.000000 4 C 1.461404 2.438656 1.343182 0.000000 5 H 1.087661 2.128688 3.389595 2.184018 0.000000 6 H 2.184018 3.389595 2.128688 1.087661 2.454441 7 C 3.001862 2.745818 3.369707 3.313309 3.552904 8 H 3.356888 2.661665 3.912998 3.938249 3.938021 9 C 3.313307 3.369689 2.745824 3.001862 3.990798 10 H 3.938241 3.912968 2.661669 3.356890 4.757201 11 H 3.440194 3.918680 1.088486 2.128271 4.298624 12 H 2.128271 1.088486 3.918681 3.440195 2.491722 13 O 2.977268 3.108253 4.034759 3.503676 3.077580 14 C 3.325229 3.923957 3.923948 3.325218 3.341341 15 H 4.400622 4.939601 4.939591 4.400611 4.326666 16 H 2.938549 3.852861 3.852845 2.938533 2.702338 17 O 3.503683 4.034753 3.108242 2.977263 3.898908 18 C 2.501776 1.501392 2.574994 2.918042 3.498902 19 H 3.137139 2.116342 3.297110 3.624472 4.044776 20 H 3.291782 2.150908 3.335535 3.766472 4.211612 21 C 2.918038 2.574993 1.501392 2.501775 4.003923 22 H 3.766494 3.335558 2.150909 3.291794 4.833744 23 H 3.624437 3.297083 2.116340 3.137117 4.679113 6 7 8 9 10 6 H 0.000000 7 C 3.990790 0.000000 8 H 4.757198 1.067401 0.000000 9 C 3.552903 1.345852 2.246125 0.000000 10 H 3.938028 2.246125 2.902052 1.067401 0.000000 11 H 2.491723 4.054485 4.699344 3.116254 2.752577 12 H 4.298623 3.116246 2.752564 4.054469 4.699314 13 O 3.898884 1.404623 2.064994 2.261608 3.322509 14 C 3.341313 2.288348 3.258553 2.288348 3.258553 15 H 4.326637 2.978891 3.876822 2.978891 3.876824 16 H 2.702301 3.009107 3.917463 3.009106 3.917462 17 O 3.077571 2.261608 3.322509 1.404623 2.064994 18 C 4.003927 3.033047 2.787799 3.358121 3.500247 19 H 4.679154 4.111188 3.749859 4.465015 4.539237 20 H 4.833717 2.791756 2.232573 3.298387 3.411382 21 C 3.498901 3.358160 3.500305 3.033061 2.787798 22 H 4.211622 3.298479 3.411495 2.791812 2.232602 23 H 4.044758 4.465052 4.539293 4.111212 3.749882 11 12 13 14 15 11 H 0.000000 12 H 4.998893 0.000000 13 O 4.735002 3.278772 0.000000 14 C 4.358587 4.358607 1.457412 0.000000 15 H 5.269560 5.269583 2.081174 1.097664 0.000000 16 H 4.319091 4.319120 2.083107 1.096931 1.866594 17 O 3.278753 4.735003 2.334510 1.457412 2.081173 18 C 3.541415 2.196465 3.938693 4.700458 5.689393 19 H 4.214552 2.547752 4.944144 5.740436 6.747878 20 H 4.200006 2.485832 3.891225 4.845384 5.711905 21 C 2.196466 3.541416 4.372343 4.700469 5.689405 22 H 2.485819 4.200036 4.527072 4.845435 5.711959 23 H 2.547768 4.214524 5.450541 5.740436 6.747883 16 17 18 19 20 16 H 0.000000 17 O 2.083107 0.000000 18 C 4.835074 4.372314 0.000000 19 H 5.778243 5.450523 1.112962 0.000000 20 H 5.200527 4.526993 1.107718 1.763483 0.000000 21 C 4.835076 3.938692 1.543774 2.172443 2.183212 22 H 5.200564 3.891256 2.183212 2.877361 2.292677 23 H 5.778228 4.944145 2.172443 2.254750 2.877388 21 22 23 21 C 0.000000 22 H 1.107718 0.000000 23 H 1.112962 1.763483 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392801 0.9852791 0.9223970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1930998605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460094124409E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062850 -0.000064964 0.000470679 2 6 0.005456477 -0.000407054 0.003683403 3 6 0.005456371 0.000407064 0.003683359 4 6 0.001062841 0.000064910 0.000470648 5 1 0.000017200 0.000004126 -0.000009740 6 1 0.000017201 -0.000004129 -0.000009743 7 6 -0.005500751 0.000016284 -0.004282959 8 1 -0.000483511 -0.000002429 -0.000377224 9 6 -0.005500759 -0.000016359 -0.004282989 10 1 -0.000483518 0.000002421 -0.000377235 11 1 0.000836109 0.000042266 0.000570998 12 1 0.000836124 -0.000042259 0.000570996 13 8 -0.002902693 0.000040482 -0.001278806 14 6 -0.000855082 0.000000033 0.000596591 15 1 -0.000124565 0.000000010 0.000262566 16 1 0.000143319 -0.000000002 0.000001196 17 8 -0.002902576 -0.000040465 -0.001278737 18 6 0.001982478 -0.000009125 0.000949414 19 1 0.000198417 -0.000010153 -0.000351526 20 1 -0.000248384 0.000041302 0.000195711 21 6 0.001982426 0.000009177 0.000949269 22 1 -0.000248400 -0.000041305 0.000195680 23 1 0.000198426 0.000010170 -0.000351549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500759 RMS 0.001790646 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792093 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38307 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657948 -0.730787 1.448310 2 6 0 1.276111 -1.418326 0.474409 3 6 0 1.276116 1.418329 0.474390 4 6 0 0.657945 0.730805 1.448298 5 1 0 0.078674 -1.227126 2.223650 6 1 0 0.078662 1.227155 2.223623 7 6 0 -0.826493 -0.672890 -1.181314 8 1 0 -0.313045 -1.451056 -1.701002 9 6 0 -0.826479 0.672852 -1.181335 10 1 0 -0.313013 1.450991 -1.701045 11 1 0 1.200480 2.501707 0.400589 12 1 0 1.200476 -2.501706 0.400627 13 8 0 -1.757348 -1.167197 -0.252875 14 6 0 -2.396327 0.000020 0.341722 15 1 0 -3.454048 0.000026 0.048241 16 1 0 -2.186325 0.000036 1.418366 17 8 0 -1.757327 1.167207 -0.252914 18 6 0 2.160289 -0.771860 -0.552251 19 1 0 3.198010 -1.127982 -0.366337 20 1 0 1.902542 -1.145421 -1.562957 21 6 0 2.160310 0.771846 -0.552244 22 1 0 1.902610 1.145422 -1.562957 23 1 0 3.198035 1.127938 -0.366289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.439130 2.836656 0.000000 4 C 1.461592 2.439130 1.342878 0.000000 5 H 1.087687 2.128440 3.390016 2.184083 0.000000 6 H 2.184083 3.390016 2.128440 1.087686 2.454281 7 C 3.020238 2.778136 3.396398 3.329981 3.566550 8 H 3.373392 2.694234 3.935878 3.952395 3.950503 9 C 3.329978 3.396380 2.778141 3.020239 4.002891 10 H 3.952386 3.935848 2.694238 3.373394 4.767489 11 H 3.441087 3.921458 1.088520 2.127941 4.299558 12 H 2.127940 1.088520 3.921459 3.441087 2.491266 13 O 2.986325 3.129518 4.051638 3.511416 3.083463 14 C 3.329746 3.939050 3.939040 3.329735 3.342629 15 H 4.404860 4.956587 4.956576 4.404848 4.326480 16 H 2.936816 3.858921 3.858905 2.936800 2.699005 17 O 3.511423 4.051633 3.129506 2.986320 3.903472 18 C 2.502191 1.501239 2.575400 2.918430 3.499430 19 H 3.146844 2.117746 3.299121 3.633169 4.055628 20 H 3.284611 2.148896 3.334068 3.759907 4.203756 21 C 2.918427 2.575399 1.501239 2.502189 4.004333 22 H 3.759930 3.334091 2.148897 3.284624 4.826398 23 H 3.633135 3.299094 2.117744 3.146823 4.688765 6 7 8 9 10 6 H 0.000000 7 C 4.002883 0.000000 8 H 4.767486 1.067355 0.000000 9 C 3.566549 1.345742 2.246030 0.000000 10 H 3.950510 2.246030 2.902046 1.067355 0.000000 11 H 2.491267 4.085229 4.725650 3.155274 2.794912 12 H 4.299557 3.155267 2.794898 4.085214 4.725620 13 O 3.903447 1.404575 2.064863 2.261490 3.322380 14 C 3.342601 2.288411 3.258589 2.288411 3.258589 15 H 4.326451 2.978031 3.877033 2.978032 3.877035 16 H 2.698968 3.010035 3.917308 3.010035 3.917307 17 O 3.083453 2.261490 3.322380 1.404575 2.064863 18 C 4.004336 3.053912 2.810394 3.376940 3.518241 19 H 4.688806 4.131334 3.770042 4.483719 4.556296 20 H 4.826370 2.795813 2.240825 3.301410 3.416008 21 C 3.499429 3.376978 3.518298 3.053926 2.810393 22 H 4.203767 3.301502 3.416120 2.795870 2.240854 23 H 4.055610 4.483756 4.556352 4.131358 3.770066 11 12 13 14 15 11 H 0.000000 12 H 5.003413 0.000000 13 O 4.757796 3.310091 0.000000 14 C 4.381657 4.381677 1.457476 0.000000 15 H 5.295960 5.295983 2.081315 1.097682 0.000000 16 H 4.331821 4.331851 2.083147 1.096934 1.866645 17 O 3.310072 4.757798 2.334404 1.457476 2.081315 18 C 3.541946 2.195810 3.948898 4.707200 5.698875 19 H 4.213425 2.542733 4.956812 5.750682 6.759746 20 H 4.201184 2.487583 3.887362 4.839433 5.709735 21 C 2.195811 3.541947 4.381502 4.707210 5.698886 22 H 2.487571 4.201214 4.523253 4.839484 5.709788 23 H 2.542749 4.213397 5.462264 5.750683 6.759751 16 17 18 19 20 16 H 0.000000 17 O 2.083148 0.000000 18 C 4.834481 4.381472 0.000000 19 H 5.783482 5.462245 1.112768 0.000000 20 H 5.188372 4.523174 1.107930 1.763645 0.000000 21 C 4.834484 3.948897 1.543706 2.172724 2.182636 22 H 5.188409 3.887393 2.182635 2.877208 2.290843 23 H 5.783467 4.956814 2.172725 2.255920 2.877234 21 22 23 21 C 0.000000 22 H 1.107930 0.000000 23 H 1.112769 1.763645 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340300 0.9779217 0.9169951 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6967987738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471315234664E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001137813 -0.000050135 0.000493662 2 6 0.004820378 -0.000291357 0.003211156 3 6 0.004820286 0.000291366 0.003211117 4 6 0.001137804 0.000050085 0.000493635 5 1 0.000039150 0.000002736 0.000002121 6 1 0.000039151 -0.000002739 0.000002119 7 6 -0.004930174 0.000010828 -0.003734747 8 1 -0.000448657 -0.000001287 -0.000346055 9 6 -0.004930175 -0.000010893 -0.003734771 10 1 -0.000448663 0.000001280 -0.000346064 11 1 0.000727305 0.000022815 0.000495687 12 1 0.000727319 -0.000022809 0.000495686 13 8 -0.002846430 0.000032813 -0.001325373 14 6 -0.000775953 0.000000029 0.000562207 15 1 -0.000114288 0.000000010 0.000262592 16 1 0.000151588 -0.000000003 -0.000005570 17 8 -0.002846327 -0.000032801 -0.001325316 18 6 0.001885761 -0.000008453 0.000902164 19 1 0.000177876 -0.000009100 -0.000289767 20 1 -0.000193673 0.000035358 0.000181644 21 6 0.001885715 0.000008500 0.000902042 22 1 -0.000193688 -0.000035360 0.000181618 23 1 0.000177883 0.000009115 -0.000289788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930175 RMS 0.001610240 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914873 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64092 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661321 -0.730858 1.449865 2 6 0 1.289368 -1.419028 0.483118 3 6 0 1.289372 1.419031 0.483099 4 6 0 0.661319 0.730876 1.449852 5 1 0 0.080300 -1.227070 2.224005 6 1 0 0.080289 1.227099 2.223978 7 6 0 -0.840113 -0.672847 -1.191554 8 1 0 -0.327877 -1.451032 -1.712326 9 6 0 -0.840099 0.672809 -1.191575 10 1 0 -0.327845 1.450967 -1.712369 11 1 0 1.223917 2.503563 0.416418 12 1 0 1.223914 -2.503562 0.416457 13 8 0 -1.763527 -1.167155 -0.255797 14 6 0 -2.398492 0.000021 0.343320 15 1 0 -3.458250 0.000026 0.057251 16 1 0 -2.180879 0.000036 1.418469 17 8 0 -1.763505 1.167164 -0.255836 18 6 0 2.165619 -0.771826 -0.549648 19 1 0 3.204923 -1.128565 -0.375239 20 1 0 1.896426 -1.144565 -1.557886 21 6 0 2.165641 0.771812 -0.549641 22 1 0 1.896494 1.144565 -1.557887 23 1 0 3.204948 1.128521 -0.375192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.439489 2.838059 0.000000 4 C 1.461734 2.439489 1.342617 0.000000 5 H 1.087706 2.128234 3.390347 2.184135 0.000000 6 H 2.184135 3.390347 2.128234 1.087706 2.454169 7 C 3.038875 2.809982 3.422737 3.346903 3.580554 8 H 3.390665 2.726990 3.958870 3.967190 3.963769 9 C 3.346901 3.422719 2.809988 3.038876 4.015328 10 H 3.967182 3.958840 2.726994 3.390667 4.778442 11 H 3.441803 3.923704 1.088550 2.127657 4.300332 12 H 2.127657 1.088550 3.923705 3.441803 2.490887 13 O 2.996586 3.151127 4.068724 3.520176 3.090745 14 C 3.334829 3.953928 3.953918 3.334817 3.344718 15 H 4.409584 4.973424 4.973413 4.409572 4.326884 16 H 2.934842 3.864096 3.864079 2.934826 2.695850 17 O 3.520182 4.068719 3.151115 2.996580 3.909166 18 C 2.502527 1.501097 2.575699 2.918738 3.499850 19 H 3.155802 2.119080 3.300958 3.641209 4.065592 20 H 3.277683 2.146986 3.332591 3.753566 4.196167 21 C 2.918735 2.575699 1.501097 2.502525 4.004658 22 H 3.753589 3.332614 2.146987 3.277696 4.819327 23 H 3.641176 3.300932 2.119078 3.155782 4.697665 6 7 8 9 10 6 H 0.000000 7 C 4.015320 0.000000 8 H 4.778438 1.067315 0.000000 9 C 3.580552 1.345656 2.245941 0.000000 10 H 3.963776 2.245941 2.901999 1.067315 0.000000 11 H 2.490887 4.115261 4.751677 3.193347 2.836840 12 H 4.300331 3.193341 2.836827 4.115246 4.751648 13 O 3.909142 1.404519 2.064740 2.261385 3.322250 14 C 3.344690 2.288478 3.258631 2.288478 3.258631 15 H 4.326854 2.977736 3.877654 2.977736 3.877656 16 H 2.695813 3.010423 3.916770 3.010423 3.916770 17 O 3.090735 2.261385 3.322250 1.404519 2.064741 18 C 4.004660 3.075105 2.833843 3.396084 3.536961 19 H 4.697704 4.151670 3.791103 4.502617 4.574096 20 H 4.819299 2.800958 2.250622 3.305390 3.421700 21 C 3.499849 3.396122 3.537018 3.075118 2.833842 22 H 4.196179 3.305481 3.421813 2.801014 2.250652 23 H 4.065575 4.502654 4.574153 4.151694 3.791127 11 12 13 14 15 11 H 0.000000 12 H 5.007125 0.000000 13 O 4.780258 3.341065 0.000000 14 C 4.403966 4.403987 1.457539 0.000000 15 H 5.321596 5.321620 2.081441 1.097689 0.000000 16 H 4.343316 4.343345 2.083191 1.096951 1.866706 17 O 3.341044 4.780260 2.334319 1.457539 2.081440 18 C 3.542352 2.195239 3.959902 4.714260 5.708939 19 H 4.212299 2.538069 4.970035 5.760928 6.771901 20 H 4.202259 2.489413 3.884740 4.834354 5.708880 21 C 2.195240 3.542353 4.391388 4.714270 5.708950 22 H 2.489400 4.202288 4.520535 4.834405 5.708933 23 H 2.538084 4.212272 5.474498 5.760930 6.771906 16 17 18 19 20 16 H 0.000000 17 O 2.083191 0.000000 18 C 4.833353 4.391358 0.000000 19 H 5.787746 5.474478 1.112580 0.000000 20 H 5.176217 4.520456 1.108127 1.763824 0.000000 21 C 4.833356 3.959900 1.543637 2.173006 2.182094 22 H 5.176255 3.884770 2.182093 2.877111 2.289130 23 H 5.787731 4.970037 2.173007 2.257087 2.877137 21 22 23 21 C 0.000000 22 H 1.108127 0.000000 23 H 1.112580 1.763824 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289802 0.9704167 0.9114404 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1946889236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481352101690E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.79D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199656 -0.000038629 0.000517614 2 6 0.004239650 -0.000205495 0.002783016 3 6 0.004239570 0.000205503 0.002782983 4 6 0.001199644 0.000038587 0.000517590 5 1 0.000057327 0.000001949 0.000012813 6 1 0.000057327 -0.000001952 0.000012810 7 6 -0.004414523 0.000007180 -0.003255663 8 1 -0.000412981 -0.000000439 -0.000314119 9 6 -0.004414523 -0.000007236 -0.003255682 10 1 -0.000412985 0.000000432 -0.000314125 11 1 0.000626457 0.000009126 0.000425296 12 1 0.000626469 -0.000009120 0.000425295 13 8 -0.002773391 0.000026047 -0.001345539 14 6 -0.000704623 0.000000026 0.000525356 15 1 -0.000103358 0.000000008 0.000259520 16 1 0.000156018 -0.000000002 -0.000012602 17 8 -0.002773299 -0.000026040 -0.001345491 18 6 0.001788013 -0.000008021 0.000857757 19 1 0.000160602 -0.000007955 -0.000233839 20 1 -0.000144807 0.000029996 0.000166619 21 6 0.001787973 0.000008064 0.000857652 22 1 -0.000144821 -0.000029998 0.000166597 23 1 0.000160607 0.000007968 -0.000233856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414523 RMS 0.001448704 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964640 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89876 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665276 -0.730910 1.451671 2 6 0 1.302377 -1.419573 0.491533 3 6 0 1.302382 1.419576 0.491515 4 6 0 0.665273 0.730928 1.451659 5 1 0 0.082771 -1.227025 2.224779 6 1 0 0.082760 1.227054 2.224752 7 6 0 -0.853747 -0.672813 -1.201539 8 1 0 -0.343076 -1.450994 -1.723783 9 6 0 -0.853733 0.672775 -1.201560 10 1 0 -0.343045 1.450929 -1.723827 11 1 0 1.246398 2.505055 0.431522 12 1 0 1.246396 -2.505053 0.431560 13 8 0 -1.770232 -1.167122 -0.259087 14 6 0 -2.400692 0.000021 0.344979 15 1 0 -3.462628 0.000026 0.067122 16 1 0 -2.174672 0.000036 1.418425 17 8 0 -1.770210 1.167132 -0.259126 18 6 0 2.171266 -0.771793 -0.546883 19 1 0 3.211909 -1.129134 -0.383174 20 1 0 1.891388 -1.143769 -1.552690 21 6 0 2.171288 0.771779 -0.546877 22 1 0 1.891455 1.143770 -1.552691 23 1 0 3.211935 1.129091 -0.383127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342393 0.000000 3 C 2.439753 2.839149 0.000000 4 C 1.461838 2.439753 1.342393 0.000000 5 H 1.087721 2.128064 3.390598 2.184171 0.000000 6 H 2.184171 3.390598 2.128064 1.087721 2.454079 7 C 3.057831 2.841305 3.448683 3.364130 3.594979 8 H 3.408637 2.759734 3.981866 3.982585 3.977770 9 C 3.364128 3.448666 2.841311 3.057831 4.028161 10 H 3.982577 3.981836 2.759738 3.408639 4.790015 11 H 3.442365 3.925486 1.088576 2.127419 4.300956 12 H 2.127419 1.088576 3.925487 3.442365 2.490585 13 O 3.008101 3.173026 4.085997 3.530004 3.099484 14 C 3.340536 3.968557 3.968547 3.340525 3.347667 15 H 4.414843 4.990057 4.990046 4.414831 4.327932 16 H 2.932693 3.868370 3.868354 2.932677 2.692942 17 O 3.530011 4.085992 3.173013 3.008095 3.916032 18 C 2.502778 1.500965 2.575913 2.918964 3.500165 19 H 3.163950 2.120325 3.302620 3.648533 4.074617 20 H 3.271084 2.145192 3.331132 3.747527 4.188950 21 C 2.918962 2.575912 1.500965 2.502777 4.004896 22 H 3.747550 3.331155 2.145193 3.271097 4.812617 23 H 3.648501 3.302594 2.120323 3.163930 4.705754 6 7 8 9 10 6 H 0.000000 7 C 4.028153 0.000000 8 H 4.790012 1.067281 0.000000 9 C 3.594977 1.345588 2.245859 0.000000 10 H 3.977777 2.245859 2.901923 1.067281 0.000000 11 H 2.490585 4.144435 4.777247 3.230287 2.878027 12 H 4.300955 3.230281 2.878014 4.144420 4.777218 13 O 3.916008 1.404458 2.064628 2.261294 3.322126 14 C 3.347639 2.288551 3.258681 2.288551 3.258682 15 H 4.327903 2.977999 3.878712 2.978000 3.878714 16 H 2.692905 3.010279 3.915827 3.010279 3.915826 17 O 3.099474 2.261293 3.322126 1.404458 2.064629 18 C 4.004898 3.096623 2.858029 3.415553 3.556326 19 H 4.705792 4.172231 3.812972 4.521734 4.592579 20 H 4.812589 2.807289 2.261966 3.310410 3.428474 21 C 3.500164 3.415591 3.556382 3.096637 2.858028 22 H 4.188961 3.310501 3.428586 2.807345 2.261996 23 H 4.074600 4.521772 4.592635 4.172255 3.812996 11 12 13 14 15 11 H 0.000000 12 H 5.010108 0.000000 13 O 4.802279 3.371512 0.000000 14 C 4.425376 4.425397 1.457600 0.000000 15 H 5.346296 5.346321 2.081551 1.097686 0.000000 16 H 4.353483 4.353513 2.083237 1.096982 1.866776 17 O 3.371492 4.802281 2.334254 1.457600 2.081551 18 C 3.542653 2.194750 3.971715 4.721643 5.719570 19 H 4.211211 2.533809 4.983831 5.771178 6.784337 20 H 4.203216 2.491256 3.883480 4.830254 5.709426 21 C 2.194751 3.542653 4.402015 4.721654 5.719581 22 H 2.491244 4.203245 4.519025 4.830305 5.709480 23 H 2.533824 4.211183 5.487255 5.771179 6.784342 16 17 18 19 20 16 H 0.000000 17 O 2.083237 0.000000 18 C 4.831701 4.401985 0.000000 19 H 5.791031 5.487235 1.112399 0.000000 20 H 5.164170 4.518946 1.108308 1.764018 0.000000 21 C 4.831704 3.971714 1.543571 2.173284 2.181588 22 H 5.164208 3.883510 2.181588 2.877058 2.287539 23 H 5.791017 4.983833 2.173284 2.258225 2.877084 21 22 23 21 C 0.000000 22 H 1.108308 0.000000 23 H 1.112399 1.764019 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241145 0.9627736 0.9057349 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6866794255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490327705520E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.64D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245778 -0.000029432 0.000541036 2 6 0.003713826 -0.000142776 0.002398259 3 6 0.003713754 0.000142784 0.002398230 4 6 0.001245766 0.000029396 0.000541015 5 1 0.000071996 0.000001523 0.000022294 6 1 0.000071996 -0.000001525 0.000022292 7 6 -0.003950644 0.000004789 -0.002838955 8 1 -0.000377543 0.000000195 -0.000282653 9 6 -0.003950641 -0.000004838 -0.002838970 10 1 -0.000377546 -0.000000201 -0.000282659 11 1 0.000534585 0.000000297 0.000360704 12 1 0.000534596 -0.000000293 0.000360703 13 8 -0.002683835 0.000020702 -0.001341517 14 6 -0.000641534 0.000000023 0.000485417 15 1 -0.000091981 0.000000008 0.000253295 16 1 0.000156640 -0.000000002 -0.000019794 17 8 -0.002683753 -0.000020698 -0.001341479 18 6 0.001690158 -0.000007477 0.000814573 19 1 0.000146160 -0.000006850 -0.000184126 20 1 -0.000102027 0.000025172 0.000151004 21 6 0.001690123 0.000007514 0.000814486 22 1 -0.000102038 -0.000025173 0.000150986 23 1 0.000146164 0.000006861 -0.000184140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950644 RMS 0.001304457 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942665 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15660 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669840 -0.730948 1.453759 2 6 0 1.315091 -1.419990 0.499619 3 6 0 1.315095 1.419992 0.499601 4 6 0 0.669837 0.730965 1.453746 5 1 0 0.086114 -1.226984 2.226011 6 1 0 0.086103 1.227013 2.225984 7 6 0 -0.867383 -0.672787 -1.211277 8 1 0 -0.358548 -1.450947 -1.735283 9 6 0 -0.867369 0.672749 -1.211298 10 1 0 -0.358517 1.450881 -1.735327 11 1 0 1.267762 2.506227 0.445768 12 1 0 1.267760 -2.506225 0.445806 13 8 0 -1.777454 -1.167100 -0.262728 14 6 0 -2.402934 0.000021 0.346681 15 1 0 -3.467162 0.000027 0.077792 16 1 0 -2.167761 0.000036 1.418203 17 8 0 -1.777432 1.167109 -0.262767 18 6 0 2.177228 -0.771762 -0.543954 19 1 0 3.218988 -1.129679 -0.390056 20 1 0 1.887509 -1.143035 -1.547414 21 6 0 2.177249 0.771748 -0.543948 22 1 0 1.887576 1.143036 -1.547416 23 1 0 3.219014 1.129635 -0.390010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.439942 2.839982 0.000000 4 C 1.461913 2.439942 1.342203 0.000000 5 H 1.087732 2.127925 3.390778 2.184191 0.000000 6 H 2.184191 3.390778 2.127925 1.087732 2.453997 7 C 3.077149 2.872049 3.474196 3.381703 3.609881 8 H 3.427239 2.792277 4.004757 3.998528 3.992460 9 C 3.381701 3.474179 2.872054 3.077150 4.041436 10 H 3.998520 4.004728 2.792281 3.427241 4.802172 11 H 3.442798 3.926871 1.088597 2.127226 4.301445 12 H 2.127226 1.088597 3.926872 3.442798 2.490357 13 O 3.020895 3.195146 4.103419 3.540928 3.109710 14 C 3.346920 3.982904 3.982894 3.346908 3.351534 15 H 4.420678 5.006428 5.006417 4.420666 4.329685 16 H 2.930457 3.871760 3.871743 2.930441 2.690369 17 O 3.540935 4.103414 3.195133 3.020888 3.924093 18 C 2.502947 1.500841 2.576057 2.919113 3.500385 19 H 3.171246 2.121469 3.304107 3.655102 4.082668 20 H 3.264900 2.143528 3.329720 3.741867 4.182202 21 C 2.919111 2.576056 1.500841 2.502945 4.005053 22 H 3.741891 3.329744 2.143529 3.264914 4.806351 23 H 3.655070 3.304081 2.121467 3.171226 4.712991 6 7 8 9 10 6 H 0.000000 7 C 4.041428 0.000000 8 H 4.802168 1.067252 0.000000 9 C 3.609879 1.345536 2.245783 0.000000 10 H 3.992467 2.245783 2.901828 1.067252 0.000000 11 H 2.490357 4.172621 4.802196 3.265929 2.918170 12 H 4.301444 3.265923 2.918157 4.172607 4.802167 13 O 3.924068 1.404393 2.064529 2.261212 3.322010 14 C 3.351506 2.288628 3.258741 2.288629 3.258741 15 H 4.329655 2.978796 3.880211 2.978797 3.880213 16 H 2.690332 3.009625 3.914470 3.009625 3.914470 17 O 3.109699 2.261212 3.322010 1.404393 2.064529 18 C 4.005055 3.118456 2.882832 3.435335 3.576243 19 H 4.713029 4.193040 3.835573 4.541090 4.611679 20 H 4.806322 2.814880 2.274836 3.316534 3.436327 21 C 3.500384 3.435373 3.576300 3.118470 2.882831 22 H 4.182214 3.316624 3.436439 2.814936 2.274865 23 H 4.082651 4.541128 4.611737 4.193063 3.835597 11 12 13 14 15 11 H 0.000000 12 H 5.012452 0.000000 13 O 4.823758 3.401266 0.000000 14 C 4.445773 4.445795 1.457661 0.000000 15 H 5.369912 5.369937 2.081646 1.097672 0.000000 16 H 4.362275 4.362306 2.083285 1.097026 1.866854 17 O 3.401244 4.823760 2.334209 1.457661 2.081646 18 C 3.542865 2.194338 3.984331 4.729351 5.730738 19 H 4.210189 2.529988 4.998205 5.781437 6.797038 20 H 4.204043 2.493051 3.883678 4.827222 5.711426 21 C 2.194339 3.542865 4.413377 4.729361 5.730749 22 H 2.493039 4.204071 4.518804 4.827273 5.711479 23 H 2.530002 4.210162 5.500535 5.781439 6.797043 16 17 18 19 20 16 H 0.000000 17 O 2.083285 0.000000 18 C 4.829562 4.413346 0.000000 19 H 5.793370 5.500514 1.112229 0.000000 20 H 5.152351 4.518725 1.108474 1.764226 0.000000 21 C 4.829565 3.984329 1.543510 2.173552 2.181121 22 H 5.152389 3.883708 2.181120 2.877042 2.286071 23 H 5.793356 4.998206 2.173552 2.259314 2.877068 21 22 23 21 C 0.000000 22 H 1.108473 0.000000 23 H 1.112229 1.764227 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194176 0.9550064 0.8998855 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1729617996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498357621590E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274557 -0.000021919 0.000562001 2 6 0.003242102 -0.000097694 0.002056035 3 6 0.003242039 0.000097702 0.002056010 4 6 0.001274542 0.000021889 0.000561983 5 1 0.000083361 0.000001293 0.000030460 6 1 0.000083360 -0.000001295 0.000030458 7 6 -0.003534873 0.000003251 -0.002477768 8 1 -0.000343162 0.000000664 -0.000252568 9 6 -0.003534867 -0.000003295 -0.002477780 10 1 -0.000343163 -0.000000669 -0.000252572 11 1 0.000452324 -0.000004664 0.000302539 12 1 0.000452334 0.000004668 0.000302539 13 8 -0.002578628 0.000016929 -0.001315978 14 6 -0.000586852 0.000000020 0.000442175 15 1 -0.000080437 0.000000007 0.000243977 16 1 0.000153624 -0.000000002 -0.000026949 17 8 -0.002578556 -0.000016926 -0.001315948 18 6 0.001592558 -0.000006696 0.000771340 19 1 0.000134044 -0.000005848 -0.000140855 20 1 -0.000065437 0.000020857 0.000135255 21 6 0.001592529 0.000006729 0.000771271 22 1 -0.000065446 -0.000020858 0.000135241 23 1 0.000134047 0.000005858 -0.000140866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534873 RMS 0.001175809 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871660 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41443 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675026 -0.730974 1.456151 2 6 0 1.327463 -1.420301 0.507346 3 6 0 1.327467 1.420304 0.507327 4 6 0 0.675024 0.730991 1.456138 5 1 0 0.090339 -1.226942 2.227731 6 1 0 0.090327 1.226971 2.227704 7 6 0 -0.881007 -0.672767 -1.220774 8 1 0 -0.374203 -1.450892 -1.746744 9 6 0 -0.880993 0.672728 -1.220795 10 1 0 -0.374172 1.450826 -1.746789 11 1 0 1.287885 2.507127 0.459053 12 1 0 1.287884 -2.507125 0.459091 13 8 0 -1.785168 -1.167085 -0.266692 14 6 0 -2.405230 0.000021 0.348395 15 1 0 -3.471824 0.000027 0.089158 16 1 0 -2.160242 0.000036 1.417774 17 8 0 -1.785146 1.167095 -0.266730 18 6 0 2.183495 -0.771734 -0.540867 19 1 0 3.226174 -1.130190 -0.395835 20 1 0 1.884839 -1.142362 -1.542108 21 6 0 2.183516 0.771720 -0.540861 22 1 0 1.884905 1.142363 -1.542111 23 1 0 3.226199 1.130147 -0.395789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.440070 2.840605 0.000000 4 C 1.461965 2.440070 1.342042 0.000000 5 H 1.087741 2.127813 3.390898 2.184197 0.000000 6 H 2.184197 3.390898 2.127813 1.087741 2.453913 7 C 3.096862 2.902163 3.499234 3.399651 3.625301 8 H 3.446405 2.824452 4.027442 4.014966 4.007793 9 C 3.399649 3.499218 2.902167 3.096862 4.055190 10 H 4.014959 4.027414 2.824456 3.446406 4.814875 11 H 3.443123 3.927925 1.088615 2.127073 4.301815 12 H 2.127073 1.088615 3.927925 3.443123 2.490195 13 O 3.034953 3.217411 4.120946 3.552941 3.121419 14 C 3.354020 3.996946 3.996935 3.354009 3.356367 15 H 4.427121 5.022487 5.022475 4.427109 4.332199 16 H 2.928241 3.874316 3.874299 2.928225 2.688236 17 O 3.552947 4.120941 3.217397 3.034947 3.933344 18 C 2.503042 1.500726 2.576145 2.919194 3.500521 19 H 3.177669 2.122499 3.305421 3.660897 4.089734 20 H 3.259209 2.142004 3.328379 3.736655 4.176012 21 C 2.919193 2.576145 1.500726 2.503041 4.005140 22 H 3.736679 3.328402 2.142005 3.259223 4.800602 23 H 3.660866 3.305396 2.122497 3.177650 4.719359 6 7 8 9 10 6 H 0.000000 7 C 4.055181 0.000000 8 H 4.814871 1.067227 0.000000 9 C 3.625299 1.345495 2.245712 0.000000 10 H 4.007800 2.245712 2.901718 1.067227 0.000000 11 H 2.490196 4.199719 4.826385 3.300143 2.957016 12 H 4.301815 3.300138 2.957004 4.199704 4.826357 13 O 3.933320 1.404325 2.064443 2.261141 3.321906 14 C 3.356339 2.288709 3.258808 2.288709 3.258808 15 H 4.332170 2.980084 3.882133 2.980085 3.882134 16 H 2.688199 3.008495 3.912711 3.008495 3.912710 17 O 3.121408 2.261141 3.321906 1.404326 2.064443 18 C 4.005141 3.140580 2.908129 3.455410 3.596621 19 H 4.719396 4.214107 3.858824 4.560690 4.631329 20 H 4.800573 2.823771 2.289179 3.323797 3.445236 21 C 3.500521 3.455448 3.596677 3.140593 2.908129 22 H 4.176024 3.323887 3.445348 2.823827 2.289208 23 H 4.089717 4.560729 4.631387 4.214131 3.858848 11 12 13 14 15 11 H 0.000000 12 H 5.014253 0.000000 13 O 4.844606 3.430178 0.000000 14 C 4.465079 4.465101 1.457719 0.000000 15 H 5.392329 5.392354 2.081727 1.097646 0.000000 16 H 4.369695 4.369725 2.083334 1.097083 1.866942 17 O 3.430156 4.844608 2.334180 1.457719 2.081727 18 C 3.543005 2.193996 3.997720 4.737382 5.742402 19 H 4.209260 2.526622 5.013142 5.791715 6.809977 20 H 4.204732 2.494741 3.885389 4.825322 5.714886 21 C 2.193996 3.543006 4.425448 4.737392 5.742412 22 H 2.494728 4.204760 4.519921 4.825372 5.714938 23 H 2.526636 4.209233 5.514322 5.791717 6.809983 16 17 18 19 20 16 H 0.000000 17 O 2.083334 0.000000 18 C 4.827002 4.425417 0.000000 19 H 5.794831 5.514301 1.112072 0.000000 20 H 5.140881 4.519842 1.108623 1.764446 0.000000 21 C 4.827005 3.997717 1.543454 2.173806 2.180692 22 H 5.140919 3.885420 2.180691 2.877055 2.284725 23 H 5.794818 5.013143 2.173806 2.260337 2.877081 21 22 23 21 C 0.000000 22 H 1.108623 0.000000 23 H 1.112073 1.764446 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148759 0.9471340 0.8939043 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6540246138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505548342123E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285367 -0.000015734 0.000578450 2 6 0.002823113 -0.000065864 0.001755189 3 6 0.002823056 0.000065872 0.001755168 4 6 0.001285351 0.000015710 0.000578433 5 1 0.000091618 0.000001165 0.000037193 6 1 0.000091618 -0.000001167 0.000037192 7 6 -0.003163217 0.000002285 -0.002165436 8 1 -0.000310446 0.000001002 -0.000224475 9 6 -0.003163213 -0.000002322 -0.002165446 10 1 -0.000310446 -0.000001006 -0.000224477 11 1 0.000379953 -0.000006774 0.000251178 12 1 0.000379962 0.000006778 0.000251178 13 8 -0.002459256 0.000014613 -0.001271968 14 6 -0.000540455 0.000000018 0.000395848 15 1 -0.000069077 0.000000006 0.000231775 16 1 0.000147285 -0.000000002 -0.000033788 17 8 -0.002459191 -0.000014614 -0.001271941 18 6 0.001495290 -0.000005681 0.000727246 19 1 0.000123712 -0.000004975 -0.000104083 20 1 -0.000034999 0.000017040 0.000119838 21 6 0.001495267 0.000005709 0.000727192 22 1 -0.000035006 -0.000017040 0.000119827 23 1 0.000123714 0.000004982 -0.000104092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163217 RMS 0.001061017 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796535 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.67226 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680830 -0.730991 1.458862 2 6 0 1.339464 -1.420529 0.514696 3 6 0 1.339468 1.420532 0.514677 4 6 0 0.680828 0.731008 1.458849 5 1 0 0.095434 -1.226896 2.229954 6 1 0 0.095423 1.226925 2.229927 7 6 0 -0.894606 -0.672751 -1.230038 8 1 0 -0.389960 -1.450833 -1.758102 9 6 0 -0.894592 0.672712 -1.230059 10 1 0 -0.389929 1.450766 -1.758146 11 1 0 1.306693 2.507803 0.471311 12 1 0 1.306692 -2.507801 0.471350 13 8 0 -1.793337 -1.167077 -0.270942 14 6 0 -2.407596 0.000021 0.350089 15 1 0 -3.476588 0.000027 0.101080 16 1 0 -2.152242 0.000036 1.417109 17 8 0 -1.793314 1.167086 -0.270980 18 6 0 2.190048 -0.771709 -0.537632 19 1 0 3.233474 -1.130663 -0.400497 20 1 0 1.883388 -1.141751 -1.536817 21 6 0 2.190069 0.771695 -0.537627 22 1 0 1.883454 1.141752 -1.536820 23 1 0 3.233499 1.130620 -0.400452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440152 2.841062 0.000000 4 C 1.461999 2.440152 1.341906 0.000000 5 H 1.087747 2.127726 3.390969 2.184188 0.000000 6 H 2.184188 3.390969 2.127726 1.087747 2.453821 7 C 3.116982 2.931610 3.523769 3.417989 3.641264 8 H 3.466067 2.856122 4.049837 4.031847 4.023723 9 C 3.417987 3.523753 2.931614 3.116982 4.069442 10 H 4.031840 4.049809 2.856125 3.466069 4.828085 11 H 3.443363 3.928709 1.088629 2.126955 4.302087 12 H 2.126955 1.088629 3.928709 3.443363 2.490091 13 O 3.050229 3.239738 4.138524 3.566005 3.134568 14 C 3.361864 4.010675 4.010664 3.361852 3.362198 15 H 4.434195 5.038196 5.038183 4.434183 4.335527 16 H 2.926165 3.876127 3.876110 2.926149 2.686657 17 O 3.566012 4.138519 3.239724 3.050221 3.943754 18 C 2.503076 1.500619 2.576192 2.919220 3.500591 19 H 3.183228 2.123411 3.306569 3.665923 4.095831 20 H 3.254069 2.140625 3.327127 3.731943 4.170443 21 C 2.919219 2.576192 1.500619 2.503075 4.005168 22 H 3.731968 3.327150 2.140626 3.254083 4.795425 23 H 3.665892 3.306544 2.123409 3.183209 4.724868 6 7 8 9 10 6 H 0.000000 7 C 4.069433 0.000000 8 H 4.828080 1.067207 0.000000 9 C 3.641262 1.345463 2.245646 0.000000 10 H 4.023730 2.245645 2.901599 1.067207 0.000000 11 H 2.490092 4.225664 4.849713 3.332848 2.994384 12 H 4.302087 3.332844 2.994372 4.225649 4.849684 13 O 3.943729 1.404258 2.064371 2.261077 3.321812 14 C 3.362170 2.288790 3.258880 2.288790 3.258880 15 H 4.335497 2.981801 3.884433 2.981801 3.884435 16 H 2.686620 3.006938 3.910578 3.006938 3.910577 17 O 3.134556 2.261077 3.321812 1.404258 2.064371 18 C 4.005170 3.162960 2.933803 3.475747 3.617366 19 H 4.724904 4.235430 3.882637 4.580531 4.651455 20 H 4.795395 2.833960 2.304910 3.332199 3.455156 21 C 3.500591 3.475785 3.617422 3.162973 2.933802 22 H 4.170456 3.332290 3.455267 2.834016 2.304939 23 H 4.095814 4.580569 4.651513 4.235454 3.882661 11 12 13 14 15 11 H 0.000000 12 H 5.015605 0.000000 13 O 4.864758 3.458138 0.000000 14 C 4.483258 4.483281 1.457776 0.000000 15 H 5.413482 5.413509 2.081794 1.097611 0.000000 16 H 4.375804 4.375835 2.083382 1.097150 1.867037 17 O 3.458115 4.864760 2.334163 1.457776 2.081794 18 C 3.543090 2.193714 4.011832 4.745729 5.754503 19 H 4.208440 2.523711 5.028611 5.802024 6.823120 20 H 4.205283 2.496278 3.888623 4.824583 5.719765 21 C 2.193714 3.543091 4.438184 4.745739 5.754513 22 H 2.496266 4.205311 4.522381 4.824633 5.719817 23 H 2.523725 4.208413 5.528586 5.802027 6.823126 16 17 18 19 20 16 H 0.000000 17 O 2.083382 0.000000 18 C 4.824115 4.438154 0.000000 19 H 5.795524 5.528564 1.111931 0.000000 20 H 5.129880 4.522302 1.108757 1.764675 0.000000 21 C 4.824118 4.011830 1.543405 2.174043 2.180301 22 H 5.129918 3.888653 2.180301 2.877091 2.283503 23 H 5.795512 5.028613 2.174044 2.261283 2.877117 21 22 23 21 C 0.000000 22 H 1.108757 0.000000 23 H 1.111931 1.764675 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104775 0.9391785 0.8878070 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1306161929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511995944854E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278531 -0.000010711 0.000588525 2 6 0.002454779 -0.000043827 0.001494047 3 6 0.002454729 0.000043833 0.001494026 4 6 0.001278514 0.000010692 0.000588511 5 1 0.000096992 0.000001078 0.000042403 6 1 0.000096991 -0.000001080 0.000042402 7 6 -0.002831541 0.000001689 -0.001895650 8 1 -0.000279815 0.000001232 -0.000198735 9 6 -0.002831535 -0.000001723 -0.001895655 10 1 -0.000279815 -0.000001236 -0.000198737 11 1 0.000317400 -0.000006994 0.000206744 12 1 0.000317408 0.000006997 0.000206744 13 8 -0.002327767 0.000013478 -0.001212811 14 6 -0.000501900 0.000000014 0.000347092 15 1 -0.000058288 0.000000006 0.000217037 16 1 0.000138077 -0.000000003 -0.000039984 17 8 -0.002327710 -0.000013478 -0.001212791 18 6 0.001398357 -0.000004547 0.000681925 19 1 0.000114639 -0.000004223 -0.000073673 20 1 -0.000010513 0.000013703 0.000105192 21 6 0.001398341 0.000004573 0.000681885 22 1 -0.000010517 -0.000013703 0.000105183 23 1 0.000114641 0.000004228 -0.000073679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831541 RMS 0.000958353 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777054 at pt 71 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93010 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687228 -0.731001 1.461894 2 6 0 1.351077 -1.420693 0.521663 3 6 0 1.351080 1.420696 0.521645 4 6 0 0.687226 0.731019 1.461882 5 1 0 0.101368 -1.226844 2.232680 6 1 0 0.101356 1.226873 2.232653 7 6 0 -0.908166 -0.672739 -1.239079 8 1 0 -0.405749 -1.450769 -1.769305 9 6 0 -0.908152 0.672700 -1.239100 10 1 0 -0.405718 1.450703 -1.769350 11 1 0 1.324167 2.508301 0.482524 12 1 0 1.324166 -2.508299 0.482563 13 8 0 -1.801908 -1.167072 -0.275433 14 6 0 -2.410052 0.000021 0.351721 15 1 0 -3.481430 0.000028 0.113388 16 1 0 -2.143920 0.000035 1.416181 17 8 0 -1.801885 1.167082 -0.275471 18 6 0 2.196864 -0.771687 -0.534269 19 1 0 3.240888 -1.131094 -0.404072 20 1 0 1.883123 -1.141201 -1.531582 21 6 0 2.196884 0.771674 -0.534264 22 1 0 1.883189 1.141202 -1.531585 23 1 0 3.240913 1.131052 -0.404027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440199 2.841389 0.000000 4 C 1.462020 2.440199 1.341791 0.000000 5 H 1.087752 2.127658 3.391002 2.184168 0.000000 6 H 2.184168 3.391002 2.127658 1.087752 2.453718 7 C 3.137504 2.960376 3.547789 3.436713 3.657773 8 H 3.486161 2.887192 4.071881 4.049119 4.040198 9 C 3.436711 3.547773 2.960380 3.137504 4.084196 10 H 4.049112 4.071853 2.887195 3.486163 4.841760 11 H 3.443536 3.929281 1.088642 2.126868 4.302278 12 H 2.126868 1.088642 3.929282 3.443536 2.490035 13 O 3.066637 3.262054 4.156105 3.580055 3.149073 14 C 3.370464 4.024102 4.024091 3.370452 3.369041 15 H 4.441913 5.053540 5.053527 4.441900 4.339707 16 H 2.924364 3.877323 3.877306 2.924348 2.685744 17 O 3.580062 4.156100 3.262040 3.066630 3.955259 18 C 2.503063 1.500519 2.576208 2.919204 3.500611 19 H 3.187959 2.124203 3.307560 3.670209 4.101002 20 H 3.249512 2.139393 3.325977 3.727761 4.165532 21 C 2.919202 2.576207 1.500519 2.503062 4.005152 22 H 3.727786 3.326000 2.139395 3.249527 4.790848 23 H 3.670179 3.307535 2.124201 3.187940 4.729550 6 7 8 9 10 6 H 0.000000 7 C 4.084187 0.000000 8 H 4.841755 1.067190 0.000000 9 C 3.657770 1.345438 2.245584 0.000000 10 H 4.040204 2.245583 2.901472 1.067190 0.000000 11 H 2.490035 4.250440 4.872123 3.364026 3.030174 12 H 4.302278 3.364021 3.030163 4.250426 4.872095 13 O 3.955235 1.404192 2.064315 2.261020 3.321728 14 C 3.369012 2.288867 3.258953 2.288867 3.258953 15 H 4.339677 2.983869 3.887050 2.983869 3.887051 16 H 2.685707 3.005016 3.908119 3.005016 3.908119 17 O 3.149061 2.261020 3.321728 1.404192 2.064315 18 C 4.005154 3.185554 2.959740 3.496307 3.638389 19 H 4.729586 4.256991 3.906919 4.600594 4.671979 20 H 4.790818 2.845401 2.321914 3.341706 3.466020 21 C 3.500611 3.496345 3.638445 3.185567 2.959739 22 H 4.165544 3.341796 3.466131 2.845457 2.321943 23 H 4.100986 4.600633 4.672037 4.257015 3.906943 11 12 13 14 15 11 H 0.000000 12 H 5.016601 0.000000 13 O 4.884180 3.485081 0.000000 14 C 4.500330 4.500353 1.457830 0.000000 15 H 5.433366 5.433393 2.081850 1.097567 0.000000 16 H 4.380724 4.380755 2.083428 1.097225 1.867138 17 O 3.485058 4.884182 2.334153 1.457830 2.081850 18 C 3.543133 2.193483 4.026599 4.754386 5.766977 19 H 4.207739 2.521237 5.044564 5.812380 6.836429 20 H 4.205701 2.497632 3.893332 4.824995 5.725973 21 C 2.193483 3.543134 4.451524 4.754396 5.766988 22 H 2.497620 4.205729 4.526145 4.825045 5.726025 23 H 2.521251 4.207711 5.543280 5.812383 6.836435 16 17 18 19 20 16 H 0.000000 17 O 2.083428 0.000000 18 C 4.821018 4.451493 0.000000 19 H 5.795596 5.543258 1.111805 0.000000 20 H 5.119454 4.526065 1.108876 1.764909 0.000000 21 C 4.821021 4.026596 1.543361 2.174262 2.179949 22 H 5.119492 3.893362 2.179948 2.877144 2.282403 23 H 5.795583 5.044566 2.174263 2.262145 2.877170 21 22 23 21 C 0.000000 22 H 1.108876 0.000000 23 H 1.111805 1.764910 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062124 0.9311639 0.8816123 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6036597251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517785297284E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.52D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255203 -0.000006756 0.000590900 2 6 0.002134187 -0.000028887 0.001270287 3 6 0.002134140 0.000028893 0.001270268 4 6 0.001255185 0.000006741 0.000590887 5 1 0.000099744 0.000001010 0.000046056 6 1 0.000099742 -0.000001011 0.000046054 7 6 -0.002535733 0.000001321 -0.001662582 8 1 -0.000251521 0.000001376 -0.000175503 9 6 -0.002535726 -0.000001351 -0.001662588 10 1 -0.000251520 -0.000001380 -0.000175504 11 1 0.000264282 -0.000006150 0.000169090 12 1 0.000264289 0.000006152 0.000169091 13 8 -0.002186629 0.000013176 -0.001141972 14 6 -0.000470460 0.000000014 0.000296911 15 1 -0.000048431 0.000000005 0.000200235 16 1 0.000126571 -0.000000002 -0.000045212 17 8 -0.002186578 -0.000013179 -0.001141955 18 6 0.001301861 -0.000003423 0.000635400 19 1 0.000106377 -0.000003563 -0.000049293 20 1 0.000008395 0.000010873 0.000091680 21 6 0.001301852 0.000003445 0.000635373 22 1 0.000008393 -0.000010871 0.000091672 23 1 0.000106379 0.000003568 -0.000049296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535733 RMS 0.000866175 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18794 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694182 -0.731007 1.465240 2 6 0 1.362307 -1.420807 0.528261 3 6 0 1.362310 1.420810 0.528242 4 6 0 0.694180 0.731024 1.465227 5 1 0 0.108086 -1.226788 2.235891 6 1 0 0.108074 1.226817 2.235863 7 6 0 -0.921675 -0.672729 -1.247907 8 1 0 -0.421519 -1.450703 -1.780322 9 6 0 -0.921661 0.672690 -1.247928 10 1 0 -0.421487 1.450636 -1.780367 11 1 0 1.340348 2.508662 0.492718 12 1 0 1.340348 -2.508660 0.492757 13 8 0 -1.810824 -1.167068 -0.280117 14 6 0 -2.412625 0.000021 0.353251 15 1 0 -3.486333 0.000028 0.125892 16 1 0 -2.135453 0.000035 1.414974 17 8 0 -1.810801 1.167078 -0.280154 18 6 0 2.203909 -0.771668 -0.530798 19 1 0 3.248410 -1.131481 -0.406629 20 1 0 1.883969 -1.140710 -1.526432 21 6 0 2.203929 0.771654 -0.530793 22 1 0 1.884035 1.140710 -1.526436 23 1 0 3.248436 1.131439 -0.406584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440220 2.841618 0.000000 4 C 1.462030 2.440221 1.341695 0.000000 5 H 1.087755 2.127608 3.391006 2.184137 0.000000 6 H 2.184137 3.391006 2.127608 1.087755 2.453604 7 C 3.158411 2.988472 3.571302 3.455808 3.674811 8 H 3.506626 2.917616 4.093544 4.066732 4.057165 9 C 3.455806 3.571286 2.988476 3.158410 4.099438 10 H 4.066725 4.093516 2.917619 3.506628 4.855860 11 H 3.443658 3.929691 1.088653 2.126806 4.302407 12 H 2.126806 1.088653 3.929692 3.443658 2.490017 13 O 3.084068 3.284298 4.173648 3.594999 3.164818 14 C 3.379818 4.037263 4.037251 3.379806 3.376888 15 H 4.450278 5.068528 5.068515 4.450265 4.344769 16 H 2.922976 3.878064 3.878047 2.922960 2.685603 17 O 3.595006 4.173643 3.284284 3.084060 3.967770 18 C 2.503017 1.500427 2.576202 2.919158 3.500597 19 H 3.191920 2.124880 3.308406 3.673808 4.105318 20 H 3.245543 2.138305 3.324935 3.724112 4.161279 21 C 2.919156 2.576201 1.500427 2.503017 4.005106 22 H 3.724137 3.324959 2.138306 3.245558 4.786872 23 H 3.673777 3.308380 2.124878 3.191901 4.733467 6 7 8 9 10 6 H 0.000000 7 C 4.099429 0.000000 8 H 4.855855 1.067176 0.000000 9 C 3.674808 1.345419 2.245525 0.000000 10 H 4.057171 2.245525 2.901340 1.067176 0.000000 11 H 2.490017 4.274082 4.893614 3.393719 3.064376 12 H 4.302407 3.393715 3.064366 4.274068 4.893586 13 O 3.967746 1.404128 2.064276 2.260969 3.321654 14 C 3.376859 2.288937 3.259025 2.288937 3.259025 15 H 4.344738 2.986201 3.889905 2.986201 3.889906 16 H 2.685566 3.002800 3.905398 3.002800 3.905398 17 O 3.164806 2.260969 3.321654 1.404128 2.064276 18 C 4.005107 3.208318 2.985845 3.517048 3.659613 19 H 4.733503 4.278763 3.931579 4.620856 4.692828 20 H 4.786841 2.858010 2.340049 3.352244 3.477742 21 C 3.500596 3.517086 3.659668 3.208331 2.985844 22 H 4.161292 3.352335 3.477853 2.858066 2.340079 23 H 4.105301 4.620895 4.692887 4.278787 3.931603 11 12 13 14 15 11 H 0.000000 12 H 5.017322 0.000000 13 O 4.902872 3.510995 0.000000 14 C 4.516363 4.516387 1.457881 0.000000 15 H 5.452032 5.452060 2.081895 1.097516 0.000000 16 H 4.384628 4.384659 2.083470 1.097306 1.867246 17 O 3.510972 4.902875 2.334146 1.457881 2.081895 18 C 3.543146 2.193295 4.041938 4.763342 5.779758 19 H 4.207157 2.519170 5.060941 5.822803 6.849865 20 H 4.205996 2.498787 3.899422 4.826509 5.733376 21 C 2.193295 3.543147 4.465392 4.763352 5.779769 22 H 2.498774 4.206024 4.531130 4.826560 5.733428 23 H 2.519184 4.207129 5.558349 5.822806 6.849871 16 17 18 19 20 16 H 0.000000 17 O 2.083470 0.000000 18 C 4.817844 4.465361 0.000000 19 H 5.795218 5.558326 1.111695 0.000000 20 H 5.109689 4.531050 1.108981 1.765147 0.000000 21 C 4.817847 4.041935 1.543322 2.174461 2.179634 22 H 5.109728 3.899452 2.179634 2.877210 2.281420 23 H 5.795206 5.060942 2.174462 2.262920 2.877236 21 22 23 21 C 0.000000 22 H 1.108981 0.000000 23 H 1.111696 1.765147 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020721 0.9231143 0.8753390 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0741452962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522989952121E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217199 -0.000003788 0.000584957 2 6 0.001857617 -0.000018963 0.001080900 3 6 0.001857577 0.000018969 0.001080883 4 6 0.001217180 0.000003778 0.000584942 5 1 0.000100178 0.000000947 0.000048191 6 1 0.000100176 -0.000000948 0.000048189 7 6 -0.002271802 0.000001083 -0.001460978 8 1 -0.000225666 0.000001452 -0.000154765 9 6 -0.002271794 -0.000001110 -0.001460981 10 1 -0.000225666 -0.000001455 -0.000154766 11 1 0.000219924 -0.000004870 0.000137827 12 1 0.000219930 0.000004872 0.000137828 13 8 -0.002038627 0.000013341 -0.001062892 14 6 -0.000445115 0.000000011 0.000246566 15 1 -0.000039799 0.000000005 0.000181944 16 1 0.000113408 -0.000000003 -0.000049205 17 8 -0.002038582 -0.000013344 -0.001062879 18 6 0.001206101 -0.000002431 0.000588025 19 1 0.000098585 -0.000003000 -0.000030430 20 1 0.000022245 0.000008521 0.000079537 21 6 0.001206096 0.000002450 0.000588005 22 1 0.000022246 -0.000008519 0.000079532 23 1 0.000098588 0.000003003 -0.000030430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271802 RMS 0.000782998 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067480 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44579 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701643 -0.731008 1.468879 2 6 0 1.373176 -1.420886 0.534513 3 6 0 1.373180 1.420889 0.534494 4 6 0 0.701640 0.731025 1.468866 5 1 0 0.115519 -1.226726 2.239553 6 1 0 0.115507 1.226755 2.239526 7 6 0 -0.935128 -0.672722 -1.256538 8 1 0 -0.437234 -1.450635 -1.791138 9 6 0 -0.935114 0.672683 -1.256559 10 1 0 -0.437202 1.450568 -1.791183 11 1 0 1.355332 2.508920 0.501963 12 1 0 1.355332 -2.508918 0.502002 13 8 0 -1.820023 -1.167064 -0.284943 14 6 0 -2.415342 0.000021 0.354638 15 1 0 -3.491285 0.000028 0.138397 16 1 0 -2.127028 0.000035 1.413478 17 8 0 -1.820000 1.167074 -0.284981 18 6 0 2.211148 -0.771651 -0.527244 19 1 0 3.256029 -1.131826 -0.408274 20 1 0 1.885814 -1.140273 -1.521387 21 6 0 2.211168 0.771637 -0.527239 22 1 0 1.885881 1.140274 -1.521392 23 1 0 3.256055 1.131785 -0.408229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440225 2.841774 0.000000 4 C 1.462033 2.440225 1.341614 0.000000 5 H 1.087757 2.127572 3.390988 2.184098 0.000000 6 H 2.184099 3.390988 2.127572 1.087757 2.453480 7 C 3.179672 3.015938 3.594341 3.475248 3.692348 8 H 3.527409 2.947393 4.114828 4.084642 4.074573 9 C 3.475246 3.594325 3.015942 3.179672 4.115141 10 H 4.084636 4.114800 2.947395 3.527411 4.870342 11 H 3.443744 3.929981 1.088664 2.126764 4.302488 12 H 2.126764 1.088664 3.929981 3.443744 2.490027 13 O 3.102392 3.306427 4.191124 3.610731 3.181660 14 C 3.389916 4.050210 4.050199 3.389904 3.385715 15 H 4.459288 5.083197 5.083184 4.459275 4.350726 16 H 2.922135 3.878534 3.878516 2.922119 2.686328 17 O 3.610737 4.191119 3.306412 3.102384 3.981178 18 C 2.502951 1.500343 2.576181 2.919093 3.500560 19 H 3.195192 2.125450 3.309122 3.676789 4.108869 20 H 3.242137 2.137351 3.324003 3.720973 4.157655 21 C 2.919092 2.576180 1.500343 2.502950 4.005040 22 H 3.720999 3.324026 2.137352 3.242153 4.783469 23 H 3.676759 3.309097 2.125448 3.195173 4.736696 6 7 8 9 10 6 H 0.000000 7 C 4.115131 0.000000 8 H 4.870337 1.067166 0.000000 9 C 3.692345 1.345405 2.245470 0.000000 10 H 4.074579 2.245470 2.901202 1.067166 0.000000 11 H 2.490028 4.296671 4.914232 3.422033 3.097064 12 H 4.302488 3.422030 3.097055 4.296658 4.914204 13 O 3.981154 1.404069 2.064253 2.260922 3.321588 14 C 3.385686 2.288997 3.259090 2.288997 3.259091 15 H 4.350695 2.988708 3.892911 2.988708 3.892912 16 H 2.686290 3.000368 3.902488 3.000368 3.902487 17 O 3.181648 2.260922 3.321588 1.404069 2.064254 18 C 4.005041 3.231209 3.012038 3.537932 3.680972 19 H 4.736732 4.300712 3.956532 4.641285 4.713932 20 H 4.783438 2.871666 2.359161 3.363715 3.490222 21 C 3.500560 3.537970 3.681028 3.231222 3.012037 22 H 4.157668 3.363806 3.490334 2.871722 2.359192 23 H 4.108853 4.641324 4.713991 4.300737 3.956556 11 12 13 14 15 11 H 0.000000 12 H 5.017838 0.000000 13 O 4.920870 3.535921 0.000000 14 C 4.531474 4.531498 1.457929 0.000000 15 H 5.469590 5.469618 2.081931 1.097458 0.000000 16 H 4.387732 4.387763 2.083508 1.097391 1.867359 17 O 3.535897 4.920873 2.334137 1.457929 2.081931 18 C 3.543139 2.193141 4.057758 4.772589 5.792781 19 H 4.206688 2.517466 5.077673 5.833315 6.863395 20 H 4.206183 2.499741 3.906756 4.829046 5.741809 21 C 2.193141 3.543139 4.479707 4.772599 5.792791 22 H 2.499728 4.206211 4.537217 4.829098 5.741861 23 H 2.517480 4.206660 5.573731 5.833318 6.863401 16 17 18 19 20 16 H 0.000000 17 O 2.083508 0.000000 18 C 4.814734 4.479676 0.000000 19 H 5.794583 5.573707 1.111601 0.000000 20 H 5.100651 4.537137 1.109074 1.765384 0.000000 21 C 4.814738 4.057755 1.543288 2.174640 2.179355 22 H 5.100690 3.906787 2.179354 2.877286 2.280547 23 H 5.794571 5.077674 2.174641 2.263611 2.877312 21 22 23 21 C 0.000000 22 H 1.109074 0.000000 23 H 1.111602 1.765384 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980497 0.9150513 0.8690052 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5430210648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527672768834E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166796 -0.000001691 0.000570842 2 6 0.001620676 -0.000012490 0.000922288 3 6 0.001620638 0.000012495 0.000922270 4 6 0.001166778 0.000001683 0.000570830 5 1 0.000098634 0.000000887 0.000048923 6 1 0.000098631 -0.000000888 0.000048922 7 6 -0.002036015 0.000000910 -0.001286155 8 1 -0.000202233 0.000001472 -0.000136395 9 6 -0.002036006 -0.000000935 -0.001286158 10 1 -0.000202232 -0.000001476 -0.000136396 11 1 0.000183437 -0.000003571 0.000112362 12 1 0.000183444 0.000003572 0.000112364 13 8 -0.001886645 0.000013652 -0.000978839 14 6 -0.000424657 0.000000009 0.000197419 15 1 -0.000032563 0.000000004 0.000162784 16 1 0.000099257 -0.000000002 -0.000051799 17 8 -0.001886605 -0.000013655 -0.000978828 18 6 0.001111593 -0.000001633 0.000540345 19 1 0.000091058 -0.000002507 -0.000016427 20 1 0.000031678 0.000006617 0.000068870 21 6 0.001111597 0.000001651 0.000540338 22 1 0.000031680 -0.000006615 0.000068865 23 1 0.000091060 0.000002509 -0.000016425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036015 RMS 0.000707544 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356851 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70365 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709555 -0.731007 1.472786 2 6 0 1.383726 -1.420938 0.540459 3 6 0 1.383729 1.420941 0.540440 4 6 0 0.709552 0.731024 1.472773 5 1 0 0.123587 -1.226659 2.243623 6 1 0 0.123575 1.226688 2.243596 7 6 0 -0.948525 -0.672717 -1.264988 8 1 0 -0.452877 -1.450564 -1.801751 9 6 0 -0.948511 0.672678 -1.265009 10 1 0 -0.452845 1.450497 -1.801796 11 1 0 1.369253 2.509104 0.510363 12 1 0 1.369254 -2.509102 0.510402 13 8 0 -1.829444 -1.167058 -0.289864 14 6 0 -2.418233 0.000021 0.355845 15 1 0 -3.496286 0.000029 0.150712 16 1 0 -2.118825 0.000035 1.411692 17 8 0 -1.829421 1.167067 -0.289902 18 6 0 2.218545 -0.771636 -0.523630 19 1 0 3.263731 -1.132132 -0.409137 20 1 0 1.888524 -1.139887 -1.516457 21 6 0 2.218566 0.771622 -0.523625 22 1 0 1.888591 1.139888 -1.516462 23 1 0 3.263757 1.132090 -0.409092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440217 2.841879 0.000000 4 C 1.462031 2.440217 1.341546 0.000000 5 H 1.087759 2.127548 3.390955 2.184053 0.000000 6 H 2.184053 3.390955 2.127548 1.087759 2.453348 7 C 3.201255 3.042838 3.616957 3.495002 3.710341 8 H 3.548465 2.976564 4.135761 4.102813 4.092370 9 C 3.495001 3.616942 3.042842 3.201254 4.131268 10 H 4.102806 4.135733 2.976566 3.548466 4.885167 11 H 3.443803 3.930184 1.088675 2.126736 4.302535 12 H 2.126736 1.088675 3.930184 3.443803 2.490060 13 O 3.121473 3.328416 4.208518 3.627134 3.199444 14 C 3.400738 4.063016 4.063004 3.400725 3.395483 15 H 4.468936 5.097604 5.097590 4.468923 4.357583 16 H 2.921967 3.878927 3.878909 2.921950 2.687993 17 O 3.627141 4.208513 3.328400 3.121464 3.995362 18 C 2.502874 1.500267 2.576151 2.919019 3.500512 19 H 3.197867 2.125926 3.309726 3.679234 4.111760 20 H 3.239248 2.136519 3.323174 3.718303 4.154604 21 C 2.919018 2.576151 1.500267 2.502873 4.004963 22 H 3.718330 3.323198 2.136521 3.239263 4.780588 23 H 3.679204 3.309701 2.125924 3.197848 4.739332 6 7 8 9 10 6 H 0.000000 7 C 4.131258 0.000000 8 H 4.885162 1.067159 0.000000 9 C 3.710337 1.345395 2.245418 0.000000 10 H 4.092376 2.245418 2.901062 1.067159 0.000000 11 H 2.490060 4.318327 4.934065 3.449121 3.128381 12 H 4.302534 3.449118 3.128372 4.318314 4.934038 13 O 3.995338 1.404014 2.064247 2.260880 3.321529 14 C 3.395453 2.289043 3.259148 2.289043 3.259148 15 H 4.357551 2.991301 3.895982 2.991301 3.895983 16 H 2.687955 2.997801 3.899466 2.997801 3.899466 17 O 3.199431 2.260879 3.321529 1.404014 2.064247 18 C 4.004964 3.254187 3.038261 3.558922 3.702419 19 H 4.739367 4.322805 3.981701 4.661849 4.735230 20 H 4.780556 2.886232 2.379091 3.376002 3.503359 21 C 3.500511 3.558961 3.702476 3.254200 3.038261 22 H 4.154618 3.376093 3.503471 2.886289 2.379121 23 H 4.111744 4.661889 4.735290 4.322830 3.981725 11 12 13 14 15 11 H 0.000000 12 H 5.018206 0.000000 13 O 4.938238 3.559940 0.000000 14 C 4.545814 4.545838 1.457973 0.000000 15 H 5.486190 5.486218 2.081961 1.097396 0.000000 16 H 4.390274 4.390306 2.083540 1.097477 1.867476 17 O 3.559916 4.938241 2.334125 1.457973 2.081961 18 C 3.543119 2.193013 4.073969 4.782117 5.805988 19 H 4.206320 2.516077 5.094691 5.843944 6.876994 20 H 4.206279 2.500510 3.915170 4.832501 5.751091 21 C 2.193013 3.543119 4.494386 4.782127 5.805999 22 H 2.500496 4.206307 4.544263 4.832553 5.751144 23 H 2.516090 4.206292 5.589364 5.843948 6.877000 16 17 18 19 20 16 H 0.000000 17 O 2.083540 0.000000 18 C 4.811832 4.494355 0.000000 19 H 5.793887 5.589340 1.111521 0.000000 20 H 5.092380 4.544182 1.109157 1.765619 0.000000 21 C 4.811835 4.073966 1.543258 2.174801 2.179108 22 H 5.092419 3.915201 2.179107 2.877369 2.279775 23 H 5.793876 5.094692 2.174801 2.264222 2.877395 21 22 23 21 C 0.000000 22 H 1.109156 0.000000 23 H 1.111521 1.765619 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941392 0.9069935 0.8626269 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0111164648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531887126152E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106528 -0.000000328 0.000549375 2 6 0.001418533 -0.000008315 0.000790437 3 6 0.001418495 0.000008321 0.000790419 4 6 0.001106507 0.000000322 0.000549362 5 1 0.000095467 0.000000829 0.000048434 6 1 0.000095463 -0.000000829 0.000048432 7 6 -0.001824908 0.000000778 -0.001134054 8 1 -0.000181118 0.000001459 -0.000120205 9 6 -0.001824898 -0.000000802 -0.001134055 10 1 -0.000181116 -0.000001462 -0.000120205 11 1 0.000153789 -0.000002472 0.000091966 12 1 0.000153795 0.000002474 0.000091968 13 8 -0.001733547 0.000013861 -0.000892717 14 6 -0.000407768 0.000000008 0.000150762 15 1 -0.000026778 0.000000004 0.000143402 16 1 0.000084772 -0.000000002 -0.000052948 17 8 -0.001733511 -0.000013865 -0.000892708 18 6 0.001019031 -0.000001058 0.000493039 19 1 0.000083699 -0.000002078 -0.000006533 20 1 0.000037409 0.000005115 0.000059660 21 6 0.001019042 0.000001072 0.000493040 22 1 0.000037414 -0.000005112 0.000059656 23 1 0.000083702 0.000002079 -0.000006529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824908 RMS 0.000638757 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678988 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96151 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717859 -0.731004 1.476928 2 6 0 1.394004 -1.420972 0.546143 3 6 0 1.394007 1.420975 0.546123 4 6 0 0.717856 0.731021 1.476915 5 1 0 0.132208 -1.226589 2.248050 6 1 0 0.132195 1.226618 2.248022 7 6 0 -0.961871 -0.672714 -1.273276 8 1 0 -0.468444 -1.450494 -1.812172 9 6 0 -0.961856 0.672674 -1.273297 10 1 0 -0.468413 1.450426 -1.812217 11 1 0 1.382272 2.509235 0.518039 12 1 0 1.382274 -2.509233 0.518079 13 8 0 -1.839030 -1.167049 -0.294838 14 6 0 -2.421328 0.000021 0.356840 15 1 0 -3.501344 0.000029 0.162664 16 1 0 -2.111016 0.000035 1.409623 17 8 0 -1.839006 1.167058 -0.294875 18 6 0 2.226066 -0.771622 -0.519978 19 1 0 3.271498 -1.132402 -0.409360 20 1 0 1.891952 -1.139546 -1.511639 21 6 0 2.226086 0.771609 -0.519973 22 1 0 1.892020 1.139548 -1.511645 23 1 0 3.271525 1.132361 -0.409314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440202 2.841946 0.000000 4 C 1.462024 2.440202 1.341488 0.000000 5 H 1.087760 2.127535 3.390912 2.184003 0.000000 6 H 2.184003 3.390912 2.127535 1.087760 2.453207 7 C 3.223122 3.069254 3.639217 3.515039 3.728742 8 H 3.569756 3.005201 4.156394 4.121214 4.110513 9 C 3.515038 3.639202 3.069256 3.223120 4.147778 10 H 4.121207 4.156366 3.005202 3.569757 4.900298 11 H 3.443844 3.930325 1.088686 2.126720 4.302555 12 H 2.126720 1.088686 3.930325 3.443844 2.490109 13 O 3.141174 3.350259 4.225826 3.644097 3.218012 14 C 3.412256 4.075760 4.075748 3.412244 3.406141 15 H 4.479216 5.111823 5.111808 4.479202 4.365332 16 H 2.922582 3.879436 3.879419 2.922565 2.690654 17 O 3.644103 4.225822 3.350243 3.141165 4.010200 18 C 2.502793 1.500198 2.576116 2.918941 3.500459 19 H 3.200043 2.126321 3.310235 3.681232 4.114103 20 H 3.236810 2.135795 3.322440 3.716044 4.152053 21 C 2.918940 2.576116 1.500198 2.502792 4.004882 22 H 3.716071 3.322464 2.135796 3.236826 4.778163 23 H 3.681201 3.310209 2.126319 3.200025 4.741470 6 7 8 9 10 6 H 0.000000 7 C 4.147768 0.000000 8 H 4.900292 1.067155 0.000000 9 C 3.728738 1.345388 2.245369 0.000000 10 H 4.110518 2.245369 2.900920 1.067155 0.000000 11 H 2.490109 4.339195 4.953230 3.475166 3.158513 12 H 4.302555 3.475164 3.158505 4.339183 4.953203 13 O 4.010175 1.403964 2.064255 2.260840 3.321476 14 C 3.406111 2.289076 3.259196 2.289076 3.259197 15 H 4.365300 2.993898 3.899034 2.993899 3.899035 16 H 2.690616 2.995175 3.896413 2.995175 3.896413 17 O 3.217998 2.260840 3.321476 1.403964 2.064255 18 C 4.004882 3.277221 3.064476 3.579990 3.723922 19 H 4.741506 4.345006 4.007023 4.682518 4.756673 20 H 4.778131 2.901561 2.399683 3.388978 3.517048 21 C 3.500459 3.580028 3.723978 3.277234 3.064476 22 H 4.152066 3.389071 3.517161 2.901618 2.399714 23 H 4.114087 4.682559 4.756734 4.345031 4.007048 11 12 13 14 15 11 H 0.000000 12 H 5.018468 0.000000 13 O 4.955060 3.583167 0.000000 14 C 4.559553 4.559577 1.458015 0.000000 15 H 5.502010 5.502039 2.081986 1.097332 0.000000 16 H 4.392502 4.392534 2.083566 1.097564 1.867597 17 O 3.583142 4.955064 2.334107 1.458015 2.081986 18 C 3.543091 2.192906 4.090483 4.791922 5.819335 19 H 4.206039 2.514950 5.111928 5.854718 6.890646 20 H 4.206302 2.501114 3.924486 4.836757 5.761038 21 C 2.192906 3.543091 4.509351 4.791932 5.819346 22 H 2.501100 4.206330 4.552113 4.836809 5.761092 23 H 2.514964 4.206011 5.605190 5.854721 6.890652 16 17 18 19 20 16 H 0.000000 17 O 2.083566 0.000000 18 C 4.809272 4.509320 0.000000 19 H 5.793321 5.605166 1.111453 0.000000 20 H 5.084897 4.552031 1.109230 1.765848 0.000000 21 C 4.809275 4.090480 1.543231 2.174944 2.178890 22 H 5.084937 3.924517 2.178890 2.877455 2.279094 23 H 5.793310 5.111930 2.174944 2.264763 2.877482 21 22 23 21 C 0.000000 22 H 1.109230 0.000000 23 H 1.111453 1.765848 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903351 0.8989558 0.8562171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4791052850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535678476187E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039002 0.000000479 0.000521837 2 6 0.001246194 -0.000005639 0.000681214 3 6 0.001246158 0.000005645 0.000681196 4 6 0.001038978 -0.000000482 0.000521822 5 1 0.000091040 0.000000770 0.000046944 6 1 0.000091036 -0.000000770 0.000046941 7 6 -0.001635406 0.000000656 -0.001001164 8 1 -0.000162147 0.000001424 -0.000105958 9 6 -0.001635395 -0.000000678 -0.001001164 10 1 -0.000162145 -0.000001426 -0.000105958 11 1 0.000129890 -0.000001647 0.000075835 12 1 0.000129896 0.000001649 0.000075838 13 8 -0.001581996 0.000013822 -0.000807063 14 6 -0.000393101 0.000000006 0.000107775 15 1 -0.000022364 0.000000003 0.000124390 16 1 0.000070539 -0.000000002 -0.000052724 17 8 -0.001581963 -0.000013826 -0.000807055 18 6 0.000929197 -0.000000678 0.000446807 19 1 0.000076505 -0.000001707 0.000000037 20 1 0.000040176 0.000003956 0.000051796 21 6 0.000929215 0.000000691 0.000446817 22 1 0.000040184 -0.000003953 0.000051792 23 1 0.000076509 0.000001707 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635406 RMS 0.000575809 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983841 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21938 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726500 -0.730999 1.481273 2 6 0 1.404067 -1.420993 0.551612 3 6 0 1.404070 1.420996 0.551592 4 6 0 0.726497 0.731016 1.481260 5 1 0 0.141297 -1.226516 2.252779 6 1 0 0.141284 1.226544 2.252751 7 6 0 -0.975172 -0.672712 -1.281422 8 1 0 -0.483945 -1.450423 -1.822418 9 6 0 -0.975158 0.672672 -1.281443 10 1 0 -0.483912 1.450355 -1.822463 11 1 0 1.394561 2.509329 0.525123 12 1 0 1.394563 -2.509327 0.525163 13 8 0 -1.848729 -1.167037 -0.299825 14 6 0 -2.424654 0.000021 0.357598 15 1 0 -3.506470 0.000029 0.174102 16 1 0 -2.103747 0.000035 1.407289 17 8 0 -1.848705 1.167047 -0.299863 18 6 0 2.233678 -0.771611 -0.516309 19 1 0 3.279316 -1.132642 -0.409083 20 1 0 1.895951 -1.139245 -1.506927 21 6 0 2.233699 0.771597 -0.516304 22 1 0 1.896020 1.139246 -1.506933 23 1 0 3.279343 1.132600 -0.409037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440182 2.841988 0.000000 4 C 1.462015 2.440182 1.341439 0.000000 5 H 1.087760 2.127529 3.390863 2.183949 0.000000 6 H 2.183949 3.390863 2.127529 1.087760 2.453060 7 C 3.245238 3.095273 3.661194 3.535327 3.747503 8 H 3.591256 3.033393 4.176789 4.139823 4.128958 9 C 3.535326 3.661179 3.095276 3.245236 4.164627 10 H 4.139816 4.176762 3.033394 3.591257 4.915702 11 H 3.443872 3.930423 1.088697 2.126712 4.302558 12 H 2.126712 1.088697 3.930423 3.443872 2.490169 13 O 3.161367 3.371961 4.243056 3.661510 3.237210 14 C 3.424443 4.088524 4.088512 3.424430 3.417632 15 H 4.490115 5.125933 5.125919 4.490101 4.373959 16 H 2.924070 3.880240 3.880222 2.924053 2.694347 17 O 3.661516 4.243051 3.371944 3.161358 4.025572 18 C 2.502713 1.500136 2.576080 2.918864 3.500407 19 H 3.201817 2.126650 3.310666 3.682866 4.116004 20 H 3.234752 2.135162 3.321789 3.714130 4.149919 21 C 2.918863 2.576080 1.500136 2.502712 4.004801 22 H 3.714158 3.321814 2.135164 3.234769 4.776120 23 H 3.682836 3.310640 2.126647 3.201799 4.743208 6 7 8 9 10 6 H 0.000000 7 C 4.164616 0.000000 8 H 4.915696 1.067153 0.000000 9 C 3.747499 1.345384 2.245323 0.000000 10 H 4.128963 2.245323 2.900778 1.067153 0.000000 11 H 2.490169 4.359430 4.971858 3.500366 3.187672 12 H 4.302558 3.500364 3.187665 4.359418 4.971831 13 O 4.025547 1.403919 2.064275 2.260803 3.321429 14 C 3.417602 2.289094 3.259235 2.289094 3.259235 15 H 4.373926 2.996431 3.901995 2.996431 3.901996 16 H 2.694308 2.992563 3.893404 2.992563 3.893404 17 O 3.237196 2.260803 3.321429 1.403919 2.064276 18 C 4.004802 3.300288 3.090660 3.601113 3.745460 19 H 4.743245 4.367285 4.032447 4.703267 4.778222 20 H 4.776086 2.917509 2.420800 3.402522 3.531195 21 C 3.500407 3.601152 3.745517 3.300302 3.090660 22 H 4.149933 3.402615 3.531309 2.917567 2.420831 23 H 4.115988 4.703308 4.778283 4.367311 4.032472 11 12 13 14 15 11 H 0.000000 12 H 5.018656 0.000000 13 O 4.971432 3.605730 0.000000 14 C 4.572865 4.572890 1.458054 0.000000 15 H 5.517237 5.517267 2.082008 1.097267 0.000000 16 H 4.394648 4.394680 2.083586 1.097648 1.867721 17 O 3.605704 4.971436 2.334084 1.458054 2.082008 18 C 3.543059 2.192815 4.107222 4.801999 5.832786 19 H 4.205829 2.514035 5.129324 5.865663 6.904342 20 H 4.206271 2.501581 3.934526 4.841695 5.771478 21 C 2.192815 3.543059 4.524532 4.802009 5.832797 22 H 2.501568 4.206300 4.560613 4.841749 5.771532 23 H 2.514049 4.205800 5.621154 5.865667 6.904348 16 17 18 19 20 16 H 0.000000 17 O 2.083586 0.000000 18 C 4.807175 4.524499 0.000000 19 H 5.793059 5.621129 1.111395 0.000000 20 H 5.078209 4.560530 1.109297 1.766070 0.000000 21 C 4.807178 4.107220 1.543208 2.175072 2.178698 22 H 5.078250 3.934559 2.178698 2.877544 2.278491 23 H 5.793048 5.129325 2.175072 2.265242 2.877571 21 22 23 21 C 0.000000 22 H 1.109296 0.000000 23 H 1.111395 1.766070 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866328 0.8909497 0.8497867 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9475112087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539085952229E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966740 0.000000886 0.000489759 2 6 0.001098796 -0.000003916 0.000590593 3 6 0.001098757 0.000003922 0.000590574 4 6 0.000966716 -0.000000887 0.000489743 5 1 0.000085702 0.000000710 0.000044689 6 1 0.000085698 -0.000000710 0.000044687 7 6 -0.001464794 0.000000540 -0.000884521 8 1 -0.000145117 0.000001376 -0.000093411 9 6 -0.001464784 -0.000000560 -0.000884522 10 1 -0.000145116 -0.000001378 -0.000093411 11 1 0.000110675 -0.000001081 0.000063169 12 1 0.000110681 0.000001082 0.000063172 13 8 -0.001434365 0.000013468 -0.000723929 14 6 -0.000379402 0.000000005 0.000069381 15 1 -0.000019150 0.000000003 0.000106274 16 1 0.000057057 -0.000000002 -0.000051294 17 8 -0.001434332 -0.000013472 -0.000723921 18 6 0.000842883 -0.000000459 0.000402315 19 1 0.000069519 -0.000001392 0.000004046 20 1 0.000040696 0.000003079 0.000045112 21 6 0.000842910 0.000000469 0.000402331 22 1 0.000040706 -0.000003074 0.000045109 23 1 0.000069524 0.000001390 0.000004056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464794 RMS 0.000518066 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237259 at pt 36 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47726 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735424 -0.730994 1.485787 2 6 0 1.413969 -1.421005 0.556913 3 6 0 1.413971 1.421008 0.556893 4 6 0 0.735421 0.731011 1.485774 5 1 0 0.150777 -1.226440 2.257760 6 1 0 0.150764 1.226468 2.257732 7 6 0 -0.988440 -0.672711 -1.289445 8 1 0 -0.499391 -1.450353 -1.832513 9 6 0 -0.988426 0.672671 -1.289466 10 1 0 -0.499359 1.450285 -1.832557 11 1 0 1.406282 2.509398 0.531740 12 1 0 1.406285 -2.509395 0.531781 13 8 0 -1.858497 -1.167023 -0.304797 14 6 0 -2.428233 0.000021 0.358101 15 1 0 -3.511682 0.000030 0.184907 16 1 0 -2.097139 0.000035 1.404709 17 8 0 -1.858473 1.167032 -0.304835 18 6 0 2.241357 -0.771600 -0.512640 19 1 0 3.287169 -1.132856 -0.408439 20 1 0 1.900386 -1.138976 -1.502310 21 6 0 2.241378 0.771587 -0.512635 22 1 0 1.900456 1.138979 -1.502315 23 1 0 3.287197 1.132814 -0.408391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440160 2.842013 0.000000 4 C 1.462004 2.440160 1.341397 0.000000 5 H 1.087760 2.127531 3.390809 2.183891 0.000000 6 H 2.183892 3.390809 2.127531 1.087760 2.452908 7 C 3.267571 3.120985 3.682961 3.555836 3.766577 8 H 3.612943 3.061235 4.197013 4.158621 4.147673 9 C 3.555836 3.682946 3.120987 3.267569 4.181773 10 H 4.158615 4.196986 3.061235 3.612943 4.931352 11 H 3.443892 3.930491 1.088708 2.126710 4.302548 12 H 2.126710 1.088708 3.930491 3.443892 2.490237 13 O 3.181940 3.393535 4.260218 3.679278 3.256903 14 C 3.437264 4.101384 4.101372 3.437251 3.429899 15 H 4.501621 5.140015 5.140000 4.501607 4.383441 16 H 2.926498 3.881493 3.881475 2.926481 2.699086 17 O 3.679284 4.260214 3.393518 3.181930 4.041372 18 C 2.502637 1.500080 2.576043 2.918791 3.500360 19 H 3.203278 2.126926 3.311036 3.684218 4.117564 20 H 3.233003 2.134605 3.321210 3.712498 4.148121 21 C 2.918790 2.576043 1.500080 2.502637 4.004723 22 H 3.712526 3.321236 2.134607 3.233021 4.774384 23 H 3.684187 3.311010 2.126924 3.203259 4.744636 6 7 8 9 10 6 H 0.000000 7 C 4.181762 0.000000 8 H 4.931346 1.067154 0.000000 9 C 3.766571 1.345382 2.245280 0.000000 10 H 4.147676 2.245280 2.900637 1.067154 0.000000 11 H 2.490237 4.379181 4.990080 3.524909 3.216067 12 H 4.302547 3.524908 3.216062 4.379169 4.990054 13 O 4.041347 1.403879 2.064306 2.260768 3.321387 14 C 3.429868 2.289100 3.259264 2.289100 3.259265 15 H 4.383407 2.998840 3.904803 2.998840 3.904804 16 H 2.699047 2.990028 3.890504 2.990028 3.890504 17 O 3.256887 2.260768 3.321387 1.403879 2.064307 18 C 4.004724 3.323371 3.116804 3.622275 3.767025 19 H 4.744673 4.389618 4.057934 4.724071 4.799846 20 H 4.774350 2.933945 2.442319 3.416520 3.545718 21 C 3.500359 3.622314 3.767082 3.323385 3.116804 22 H 4.148136 3.416615 3.545833 2.934005 2.442352 23 H 4.117547 4.724114 4.799908 4.389644 4.057960 11 12 13 14 15 11 H 0.000000 12 H 5.018793 0.000000 13 O 4.987449 3.627758 0.000000 14 C 4.585916 4.585942 1.458089 0.000000 15 H 5.532051 5.532082 2.082028 1.097204 0.000000 16 H 4.396923 4.396956 2.083599 1.097730 1.867846 17 O 3.627730 4.987453 2.334055 1.458089 2.082028 18 C 3.543025 2.192736 4.124119 4.812344 5.846318 19 H 4.205673 2.513285 5.146823 5.876803 6.918082 20 H 4.206202 2.501941 3.945127 4.847204 5.782259 21 C 2.192736 3.543025 4.539866 4.812355 5.846329 22 H 2.501927 4.206231 4.569620 4.847259 5.782314 23 H 2.513299 4.205644 5.637211 5.876807 6.918089 16 17 18 19 20 16 H 0.000000 17 O 2.083599 0.000000 18 C 4.805642 4.539833 0.000000 19 H 5.793248 5.637185 1.111345 0.000000 20 H 5.072308 4.569535 1.109357 1.766283 0.000000 21 C 4.805646 4.124117 1.543187 2.175187 2.178528 22 H 5.072351 3.945161 2.178528 2.877633 2.277955 23 H 5.793237 5.146826 2.175188 2.265670 2.877661 21 22 23 21 C 0.000000 22 H 1.109357 0.000000 23 H 1.111345 1.766283 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830279 0.8829837 0.8433442 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4167379780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542143803353E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892056 0.000001036 0.000454720 2 6 0.000971848 -0.000002800 0.000514888 3 6 0.000971812 0.000002806 0.000514869 4 6 0.000892027 -0.000001036 0.000454700 5 1 0.000079772 0.000000650 0.000041901 6 1 0.000079766 -0.000000650 0.000041897 7 6 -0.001310728 0.000000427 -0.000781642 8 1 -0.000129817 0.000001324 -0.000082335 9 6 -0.001310717 -0.000000446 -0.000781640 10 1 -0.000129814 -0.000001327 -0.000082334 11 1 0.000095156 -0.000000718 0.000053216 12 1 0.000095163 0.000000719 0.000053220 13 8 -0.001292647 0.000012815 -0.000644902 14 6 -0.000365584 0.000000004 0.000036230 15 1 -0.000016902 0.000000003 0.000089474 16 1 0.000044713 -0.000000002 -0.000048889 17 8 -0.001292617 -0.000012819 -0.000644895 18 6 0.000760799 -0.000000358 0.000360125 19 1 0.000062808 -0.000001125 0.000006191 20 1 0.000039622 0.000002424 0.000039429 21 6 0.000760837 0.000000368 0.000360150 22 1 0.000039633 -0.000002418 0.000039426 23 1 0.000062813 0.000001122 0.000006202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310728 RMS 0.000465042 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005422961 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73514 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744585 -0.730988 1.490441 2 6 0 1.423757 -1.421011 0.562086 3 6 0 1.423758 1.421014 0.562066 4 6 0 0.744581 0.731005 1.490427 5 1 0 0.160581 -1.226362 2.262945 6 1 0 0.160566 1.226390 2.262916 7 6 0 -1.001685 -0.672711 -1.297363 8 1 0 -0.514799 -1.450284 -1.842476 9 6 0 -1.001670 0.672671 -1.297384 10 1 0 -0.514767 1.450216 -1.842521 11 1 0 1.417580 2.509448 0.538003 12 1 0 1.417584 -2.509446 0.538043 13 8 0 -1.868299 -1.167007 -0.309729 14 6 0 -2.432081 0.000021 0.358341 15 1 0 -3.516997 0.000030 0.194993 16 1 0 -2.091280 0.000034 1.401910 17 8 0 -1.868275 1.167016 -0.309766 18 6 0 2.249079 -0.771591 -0.508982 19 1 0 3.295046 -1.133049 -0.407541 20 1 0 1.905141 -1.138736 -1.497773 21 6 0 2.249101 0.771578 -0.508976 22 1 0 1.905212 1.138739 -1.497779 23 1 0 3.295074 1.133006 -0.407491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 2.842025 0.000000 4 C 1.461992 2.440137 1.341361 0.000000 5 H 1.087759 2.127539 3.390753 2.183832 0.000000 6 H 2.183832 3.390753 2.127539 1.087759 2.452752 7 C 3.290092 3.146470 3.704583 3.576540 3.785919 8 H 3.634800 3.088815 4.217130 4.177596 4.166625 9 C 3.576540 3.704569 3.146471 3.290090 4.199178 10 H 4.177589 4.217102 3.088814 3.634799 4.947223 11 H 3.443906 3.930538 1.088718 2.126712 4.302528 12 H 2.126711 1.088718 3.930538 3.443906 2.490311 13 O 3.202794 3.414998 4.277326 3.697317 3.276969 14 C 3.450686 4.114405 4.114392 3.450672 3.442881 15 H 4.513718 5.154140 5.154124 4.513704 4.393750 16 H 2.929908 3.883317 3.883299 2.929891 2.704867 17 O 3.697324 4.277322 3.414980 3.202783 4.057506 18 C 2.502567 1.500030 2.576007 2.918723 3.500317 19 H 3.204503 2.127163 3.311358 3.685356 4.118868 20 H 3.231497 2.134111 3.320691 3.711088 4.146585 21 C 2.918722 2.576007 1.500030 2.502567 4.004651 22 H 3.711117 3.320717 2.134113 3.231515 4.772890 23 H 3.685324 3.311331 2.127160 3.204483 4.745829 6 7 8 9 10 6 H 0.000000 7 C 4.199167 0.000000 8 H 4.947216 1.067157 0.000000 9 C 3.785913 1.345383 2.245241 0.000000 10 H 4.166628 2.245241 2.900500 1.067157 0.000000 11 H 2.490311 4.398585 5.008018 3.548967 3.243891 12 H 4.302528 3.548967 3.243887 4.398574 5.007992 13 O 4.057480 1.403841 2.064345 2.260735 3.321348 14 C 3.442849 2.289095 3.259287 2.289095 3.259287 15 H 4.393715 3.001084 3.907414 3.001084 3.907414 16 H 2.704827 2.987621 3.887769 2.987621 3.887769 17 O 3.276952 2.260735 3.321348 1.403841 2.064346 18 C 4.004651 3.346459 3.142905 3.643465 3.788614 19 H 4.745867 4.411982 4.083454 4.744915 4.821524 20 H 4.772855 2.950759 2.464141 3.430875 3.560544 21 C 3.500317 3.643505 3.788672 3.346473 3.142905 22 H 4.146601 3.430972 3.560662 2.950821 2.464176 23 H 4.118851 4.744958 4.821587 4.412010 4.083481 11 12 13 14 15 11 H 0.000000 12 H 5.018894 0.000000 13 O 5.003196 3.649368 0.000000 14 C 4.598847 4.598873 1.458123 0.000000 15 H 5.546610 5.546642 2.082048 1.097144 0.000000 16 H 4.399499 4.399531 2.083605 1.097807 1.867971 17 O 3.649339 5.003201 2.334023 1.458123 2.082048 18 C 3.542991 2.192666 4.141118 4.822954 5.859915 19 H 4.205558 2.512660 5.164383 5.888158 6.931871 20 H 4.206108 2.502220 3.956147 4.853187 5.793257 21 C 2.192666 3.542991 4.555304 4.822966 5.859926 22 H 2.502206 4.206139 4.579008 4.853243 5.793314 23 H 2.512675 4.205527 5.653321 5.888162 6.931878 16 17 18 19 20 16 H 0.000000 17 O 2.083606 0.000000 18 C 4.804750 4.555270 0.000000 19 H 5.794005 5.653295 1.111301 0.000000 20 H 5.067182 4.578921 1.109413 1.766487 0.000000 21 C 4.804754 4.141115 1.543169 2.175292 2.178377 22 H 5.067227 3.956182 2.178376 2.877721 2.277475 23 H 5.793993 5.164385 2.175292 2.266055 2.877750 21 22 23 21 C 0.000000 22 H 1.109413 0.000000 23 H 1.111301 1.766487 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795167 0.8750649 0.8368969 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8871100962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544882529754E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816941 0.000001027 0.000418156 2 6 0.000861428 -0.000002063 0.000450911 3 6 0.000861390 0.000002068 0.000450890 4 6 0.000816910 -0.000001027 0.000418136 5 1 0.000073526 0.000000588 0.000038787 6 1 0.000073520 -0.000000588 0.000038783 7 6 -0.001171215 0.000000319 -0.000690463 8 1 -0.000116037 0.000001274 -0.000072520 9 6 -0.001171204 -0.000000336 -0.000690460 10 1 -0.000116035 -0.000001276 -0.000072519 11 1 0.000082477 -0.000000499 0.000045324 12 1 0.000082483 0.000000500 0.000045328 13 8 -0.001158411 0.000011924 -0.000571101 14 6 -0.000350801 0.000000004 0.000008652 15 1 -0.000015363 0.000000002 0.000074297 16 1 0.000033777 -0.000000002 -0.000045771 17 8 -0.001158382 -0.000011928 -0.000571094 18 6 0.000683522 -0.000000332 0.000320673 19 1 0.000056430 -0.000000902 0.000007066 20 1 0.000037512 0.000001937 0.000034572 21 6 0.000683565 0.000000341 0.000320705 22 1 0.000037527 -0.000001930 0.000034569 23 1 0.000056437 0.000000898 0.000007080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171215 RMS 0.000416357 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005538571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99302 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753943 -0.730981 1.495208 2 6 0 1.433471 -1.421013 0.567166 3 6 0 1.433473 1.421016 0.567146 4 6 0 0.753938 0.730999 1.495194 5 1 0 0.170648 -1.226282 2.268293 6 1 0 0.170632 1.226311 2.268263 7 6 0 -1.014914 -0.672712 -1.305191 8 1 0 -0.530185 -1.450217 -1.852329 9 6 0 -1.014899 0.672672 -1.305212 10 1 0 -0.530152 1.450149 -1.852374 11 1 0 1.428575 2.509487 0.544002 12 1 0 1.428580 -2.509484 0.544044 13 8 0 -1.878106 -1.166990 -0.314604 14 6 0 -2.436206 0.000021 0.358316 15 1 0 -3.522430 0.000030 0.204308 16 1 0 -2.086223 0.000034 1.398918 17 8 0 -1.878081 1.166999 -0.314642 18 6 0 2.256828 -0.771583 -0.505345 19 1 0 3.302936 -1.133224 -0.406477 20 1 0 1.910121 -1.138519 -1.493305 21 6 0 2.256850 0.771570 -0.505339 22 1 0 1.910195 1.138523 -1.493311 23 1 0 3.302965 1.133181 -0.406425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440113 2.842029 0.000000 4 C 1.461980 2.440114 1.341329 0.000000 5 H 1.087757 2.127552 3.390695 2.183771 0.000000 6 H 2.183771 3.390695 2.127552 1.087757 2.452593 7 C 3.312776 3.171792 3.726116 3.597416 3.805494 8 H 3.656814 3.116208 4.237191 4.196735 4.185790 9 C 3.597415 3.726102 3.171793 3.312773 4.216810 10 H 4.196729 4.237164 3.116207 3.656812 4.963295 11 H 3.443916 3.930571 1.088728 2.126716 4.302502 12 H 2.126716 1.088728 3.930571 3.443916 2.490389 13 O 3.223849 3.436363 4.294393 3.715560 3.297311 14 C 3.464670 4.127633 4.127620 3.464656 3.456518 15 H 4.526385 5.168364 5.168348 4.526370 4.404849 16 H 2.934314 3.885799 3.885781 2.934296 2.711665 17 O 3.715567 4.294389 3.436344 3.223838 4.073897 18 C 2.502504 1.499985 2.575974 2.918661 3.500281 19 H 3.205553 2.127370 3.311643 3.686335 4.119986 20 H 3.230177 2.133668 3.320222 3.709849 4.145249 21 C 2.918661 2.575973 1.499985 2.502503 4.004583 22 H 3.709880 3.320249 2.133670 3.230196 4.771581 23 H 3.686302 3.311615 2.127367 3.205533 4.746851 6 7 8 9 10 6 H 0.000000 7 C 4.216798 0.000000 8 H 4.963287 1.067162 0.000000 9 C 3.805486 1.345384 2.245204 0.000000 10 H 4.185791 2.245204 2.900366 1.067162 0.000000 11 H 2.490389 4.417754 5.025774 3.572681 3.271304 12 H 4.302502 3.572683 3.271301 4.417743 5.025748 13 O 4.073870 1.403807 2.064390 2.260705 3.321314 14 C 3.456485 2.289082 3.259303 2.289082 3.259303 15 H 4.404813 3.003133 3.909796 3.003133 3.909797 16 H 2.711625 2.985381 3.885240 2.985381 3.885240 17 O 3.297293 2.260705 3.321314 1.403807 2.064390 18 C 4.004584 3.369544 3.168967 3.664677 3.810228 19 H 4.746890 4.434365 4.108989 4.765783 4.843243 20 H 4.771544 2.967860 2.486192 3.445510 3.575621 21 C 3.500281 3.664718 3.810287 3.369558 3.168968 22 H 4.145265 3.445609 3.575741 2.967924 2.486228 23 H 4.119968 4.765827 4.843307 4.434393 4.109018 11 12 13 14 15 11 H 0.000000 12 H 5.018970 0.000000 13 O 5.018748 3.670659 0.000000 14 C 4.611771 4.611798 1.458154 0.000000 15 H 5.561045 5.561078 2.082068 1.097088 0.000000 16 H 4.402504 4.402537 2.083607 1.097880 1.868096 17 O 3.670629 5.018753 2.333990 1.458154 2.082068 18 C 3.542958 2.192604 4.158174 4.833823 5.873569 19 H 4.205470 2.512129 5.181967 5.899738 6.945714 20 H 4.206002 2.502442 3.967469 4.859561 5.804377 21 C 2.192604 3.542958 4.570805 4.833835 5.873581 22 H 2.502428 4.206034 4.588678 4.859620 5.804437 23 H 2.512144 4.205439 5.669455 5.899742 6.945721 16 17 18 19 20 16 H 0.000000 17 O 2.083607 0.000000 18 C 4.804551 4.570771 0.000000 19 H 5.795409 5.669427 1.111261 0.000000 20 H 5.062808 4.588588 1.109465 1.766680 0.000000 21 C 4.804555 4.158172 1.543152 2.175387 2.178242 22 H 5.062855 3.967507 2.178241 2.877807 2.277042 23 H 5.795398 5.181970 2.175388 2.266405 2.877837 21 22 23 21 C 0.000000 22 H 1.109465 0.000000 23 H 1.111262 1.766680 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760957 0.8671987 0.8304509 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3589088857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547329695881E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743021 0.000000940 0.000381292 2 6 0.000764271 -0.000001566 0.000396044 3 6 0.000764232 0.000001572 0.000396022 4 6 0.000742987 -0.000000939 0.000381269 5 1 0.000067189 0.000000525 0.000035516 6 1 0.000067183 -0.000000525 0.000035512 7 6 -0.001044582 0.000000217 -0.000609301 8 1 -0.000103591 0.000001230 -0.000063786 9 6 -0.001044572 -0.000000233 -0.000609299 10 1 -0.000103589 -0.000001232 -0.000063785 11 1 0.000071934 -0.000000372 0.000038955 12 1 0.000071941 0.000000373 0.000038959 13 8 -0.001032779 0.000010883 -0.000503204 14 6 -0.000334477 0.000000002 -0.000013316 15 1 -0.000014275 0.000000002 0.000060921 16 1 0.000024396 -0.000000002 -0.000042210 17 8 -0.001032751 -0.000010888 -0.000503197 18 6 0.000611438 -0.000000354 0.000284240 19 1 0.000050436 -0.000000714 0.000007150 20 1 0.000034819 0.000001574 0.000030388 21 6 0.000611490 0.000000362 0.000284278 22 1 0.000034836 -0.000001566 0.000030386 23 1 0.000050445 0.000000710 0.000007167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044582 RMS 0.000371700 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005594430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.25090 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763463 -0.730975 1.500065 2 6 0 1.443142 -1.421012 0.572177 3 6 0 1.443142 1.421015 0.572156 4 6 0 0.763458 0.730992 1.500051 5 1 0 0.180929 -1.226202 2.273768 6 1 0 0.180912 1.226230 2.273738 7 6 0 -1.028135 -0.672714 -1.312942 8 1 0 -0.545561 -1.450153 -1.862087 9 6 0 -1.028120 0.672673 -1.312963 10 1 0 -0.545528 1.450084 -1.862132 11 1 0 1.439359 2.509516 0.549810 12 1 0 1.439365 -2.509513 0.549853 13 8 0 -1.887897 -1.166973 -0.319413 14 6 0 -2.440608 0.000021 0.358033 15 1 0 -3.527993 0.000031 0.212834 16 1 0 -2.081990 0.000034 1.395763 17 8 0 -1.887872 1.166982 -0.319450 18 6 0 2.264593 -0.771575 -0.501734 19 1 0 3.310833 -1.133385 -0.405313 20 1 0 1.915258 -1.138321 -1.488895 21 6 0 2.264616 0.771563 -0.501728 22 1 0 1.915335 1.138326 -1.488900 23 1 0 3.310863 1.133341 -0.405259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 2.842028 0.000000 4 C 1.461968 2.440091 1.341302 0.000000 5 H 1.087755 2.127568 3.390638 2.183710 0.000000 6 H 2.183710 3.390638 2.127568 1.087755 2.452432 7 C 3.335600 3.197003 3.747601 3.618442 3.825268 8 H 3.678971 3.143474 4.257240 4.216029 4.205145 9 C 3.618442 3.747587 3.197003 3.335596 4.234639 10 H 4.216023 4.257213 3.143472 3.678969 4.979550 11 H 3.443923 3.930594 1.088737 2.126722 4.302472 12 H 2.126722 1.088737 3.930594 3.443923 2.490469 13 O 3.245043 3.457642 4.311427 3.733953 3.317852 14 C 3.479175 4.141099 4.141085 3.479161 3.470752 15 H 4.539595 5.182728 5.182711 4.539579 4.416695 16 H 2.939703 3.888987 3.888968 2.939685 2.719439 17 O 3.733960 4.311423 3.457623 3.245031 4.090483 18 C 2.502447 1.499945 2.575942 2.918606 3.500251 19 H 3.206478 2.127554 3.311900 3.687199 4.120970 20 H 3.229001 2.133266 3.319794 3.708743 4.144063 21 C 2.918605 2.575942 1.499945 2.502447 4.004522 22 H 3.708775 3.319822 2.133268 3.229020 4.770412 23 H 3.687165 3.311870 2.127552 3.206456 4.747749 6 7 8 9 10 6 H 0.000000 7 C 4.234626 0.000000 8 H 4.979542 1.067169 0.000000 9 C 3.825259 1.345388 2.245171 0.000000 10 H 4.205145 2.245171 2.900237 1.067169 0.000000 11 H 2.490469 4.436774 5.043426 3.596161 3.298430 12 H 4.302472 3.596164 3.298429 4.436764 5.043400 13 O 4.090456 1.403774 2.064437 2.260676 3.321284 14 C 3.470718 2.289063 3.259316 2.289063 3.259316 15 H 4.416658 3.004973 3.911934 3.004974 3.911935 16 H 2.719398 2.983334 3.882943 2.983333 3.882942 17 O 3.317832 2.260676 3.321284 1.403774 2.064438 18 C 4.004522 3.392623 3.194995 3.685907 3.831871 19 H 4.747790 4.456754 4.134526 4.786668 4.864993 20 H 4.770374 2.985182 2.508415 3.460366 3.590908 21 C 3.500251 3.685948 3.831931 3.392638 3.194996 22 H 4.144080 3.460469 3.591031 2.985250 2.508454 23 H 4.120952 4.786714 4.865059 4.456783 4.134556 11 12 13 14 15 11 H 0.000000 12 H 5.019030 0.000000 13 O 5.034159 3.691709 0.000000 14 C 4.624769 4.624797 1.458183 0.000000 15 H 5.575451 5.575486 2.082090 1.097036 0.000000 16 H 4.406023 4.406057 2.083604 1.097948 1.868219 17 O 3.691678 5.034165 2.333956 1.458183 2.082090 18 C 3.542925 2.192547 4.175255 4.844943 5.887277 19 H 4.205402 2.511665 5.199549 5.911546 6.959618 20 H 4.205891 2.502625 3.979008 4.866265 5.815557 21 C 2.192548 3.542925 4.586341 4.844956 5.887289 22 H 2.502610 4.205924 4.598552 4.866327 5.815620 23 H 2.511681 4.205369 5.685589 5.911552 6.959625 16 17 18 19 20 16 H 0.000000 17 O 2.083604 0.000000 18 C 4.805066 4.586306 0.000000 19 H 5.797504 5.685561 1.111225 0.000000 20 H 5.059160 4.598459 1.109515 1.766862 0.000000 21 C 4.805071 4.175254 1.543138 2.175475 2.178120 22 H 5.059209 3.979048 2.178119 2.877890 2.276648 23 H 5.797493 5.199553 2.175476 2.266727 2.877921 21 22 23 21 C 0.000000 22 H 1.109515 0.000000 23 H 1.111226 1.766862 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727619 0.8593899 0.8240119 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8323965411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549510471678E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671522 0.000000819 0.000345068 2 6 0.000677807 -0.000001220 0.000348257 3 6 0.000677767 0.000001226 0.000348235 4 6 0.000671486 -0.000000816 0.000345043 5 1 0.000060937 0.000000465 0.000032222 6 1 0.000060929 -0.000000465 0.000032216 7 6 -0.000929449 0.000000123 -0.000536789 8 1 -0.000092319 0.000001192 -0.000055984 9 6 -0.000929438 -0.000000138 -0.000536786 10 1 -0.000092317 -0.000001193 -0.000055983 11 1 0.000062979 -0.000000300 0.000033693 12 1 0.000062987 0.000000302 0.000033698 13 8 -0.000916410 0.000009789 -0.000441507 14 6 -0.000316344 0.000000002 -0.000029908 15 1 -0.000013419 0.000000002 0.000049406 16 1 0.000016603 -0.000000001 -0.000038445 17 8 -0.000916383 -0.000009794 -0.000441499 18 6 0.000544751 -0.000000400 0.000250954 19 1 0.000044859 -0.000000558 0.000006798 20 1 0.000031876 0.000001300 0.000026750 21 6 0.000544813 0.000000406 0.000250999 22 1 0.000031895 -0.000001291 0.000026747 23 1 0.000044868 0.000000552 0.000006817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929449 RMS 0.000330797 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005608637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.50879 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773118 -0.730969 1.504995 2 6 0 1.452788 -1.421010 0.577137 3 6 0 1.452788 1.421013 0.577116 4 6 0 0.773113 0.730986 1.504980 5 1 0 0.191385 -1.226121 2.279345 6 1 0 0.191367 1.226150 2.279313 7 6 0 -1.041353 -0.672716 -1.320624 8 1 0 -0.560936 -1.450092 -1.871764 9 6 0 -1.041338 0.672675 -1.320645 10 1 0 -0.560902 1.450023 -1.871809 11 1 0 1.449995 2.509540 0.555477 12 1 0 1.450003 -2.509537 0.555520 13 8 0 -1.897659 -1.166957 -0.324150 14 6 0 -2.445278 0.000021 0.357505 15 1 0 -3.533690 0.000031 0.220584 16 1 0 -2.078569 0.000034 1.392470 17 8 0 -1.897634 1.166966 -0.324187 18 6 0 2.272367 -0.771569 -0.498151 19 1 0 3.318733 -1.133534 -0.404092 20 1 0 1.920508 -1.138140 -1.484533 21 6 0 2.272391 0.771556 -0.498144 22 1 0 1.920588 1.138147 -1.484539 23 1 0 3.318764 1.133489 -0.404034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 2.842023 0.000000 4 C 1.461955 2.440069 1.341278 0.000000 5 H 1.087753 2.127588 3.390581 2.183647 0.000000 6 H 2.183648 3.390581 2.127588 1.087753 2.452271 7 C 3.358545 3.222139 3.769066 3.639603 3.845215 8 H 3.701262 3.170654 4.277305 4.235468 4.224673 9 C 3.639603 3.769052 3.222137 3.358540 4.252642 10 H 4.235462 4.277278 3.170650 3.701259 4.995974 11 H 3.443929 3.930610 1.088745 2.126730 4.302439 12 H 2.126730 1.088745 3.930610 3.443929 2.490551 13 O 3.266329 3.478844 4.328436 3.752456 3.338531 14 C 3.494160 4.154814 4.154800 3.494145 3.485525 15 H 4.553314 5.197254 5.197236 4.553297 4.429236 16 H 2.946039 3.892893 3.892873 2.946021 2.728131 17 O 3.752463 4.328432 3.478823 3.266316 4.107219 18 C 2.502397 1.499910 2.575913 2.918556 3.500227 19 H 3.207308 2.127723 3.312134 3.687977 4.121857 20 H 3.227936 2.132899 3.319401 3.707740 4.142992 21 C 2.918556 2.575912 1.499909 2.502397 4.004466 22 H 3.707775 3.319431 2.132902 3.227957 4.769353 23 H 3.687941 3.312103 2.127720 3.207286 4.748555 6 7 8 9 10 6 H 0.000000 7 C 4.252628 0.000000 8 H 4.995966 1.067178 0.000000 9 C 3.845205 1.345392 2.245141 0.000000 10 H 4.224671 2.245141 2.900115 1.067178 0.000000 11 H 2.490551 4.455707 5.061030 3.619482 3.325357 12 H 4.302439 3.619486 3.325358 4.455699 5.061005 13 O 4.107190 1.403743 2.064487 2.260649 3.321257 14 C 3.485489 2.289039 3.259327 2.289039 3.259328 15 H 4.429197 3.006602 3.913827 3.006602 3.913828 16 H 2.728088 2.981491 3.880889 2.981491 3.880888 17 O 3.338509 2.260649 3.321257 1.403743 2.064487 18 C 4.004466 3.415695 3.220996 3.707152 3.853546 19 H 4.748599 4.479144 4.160060 4.807565 4.886771 20 H 4.769312 3.002683 2.530775 3.475405 3.606378 21 C 3.500227 3.707195 3.853608 3.415712 3.220997 22 H 4.143010 3.475513 3.606506 3.002754 2.530818 23 H 4.121838 4.807612 4.886839 4.479176 4.160092 11 12 13 14 15 11 H 0.000000 12 H 5.019076 0.000000 13 O 5.049471 3.712571 0.000000 14 C 4.637890 4.637920 1.458211 0.000000 15 H 5.589893 5.589929 2.082112 1.096990 0.000000 16 H 4.410096 4.410130 2.083597 1.098010 1.868340 17 O 3.712538 5.049478 2.333923 1.458211 2.082112 18 C 3.542894 2.192496 4.192341 4.856302 5.901038 19 H 4.205347 2.511252 5.217111 5.923580 6.973585 20 H 4.205780 2.502782 3.990704 4.873253 5.826760 21 C 2.192496 3.542894 4.601894 4.856316 5.901051 22 H 2.502766 4.205815 4.608581 4.873319 5.826826 23 H 2.511269 4.205312 5.701710 5.923586 6.973593 16 17 18 19 20 16 H 0.000000 17 O 2.083598 0.000000 18 C 4.806294 4.601857 0.000000 19 H 5.800300 5.701681 1.111192 0.000000 20 H 5.056204 4.608484 1.109562 1.767034 0.000000 21 C 4.806300 4.192341 1.543125 2.175557 2.178009 22 H 5.056257 3.990748 2.178009 2.877970 2.276287 23 H 5.800289 5.217117 2.175558 2.267024 2.878003 21 22 23 21 C 0.000000 22 H 1.109562 0.000000 23 H 1.111192 1.767034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695127 0.8516428 0.8175851 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3078266435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551447980868E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603291 0.000000682 0.000310150 2 6 0.000600126 -0.000000971 0.000306060 3 6 0.000600084 0.000000976 0.000306035 4 6 0.000603249 -0.000000679 0.000310120 5 1 0.000054889 0.000000402 0.000028995 6 1 0.000054880 -0.000000402 0.000028989 7 6 -0.000824672 0.000000044 -0.000471829 8 1 -0.000082088 0.000001160 -0.000048993 9 6 -0.000824661 -0.000000059 -0.000471826 10 1 -0.000082085 -0.000001161 -0.000048992 11 1 0.000055215 -0.000000260 0.000029235 12 1 0.000055223 0.000000262 0.000029240 13 8 -0.000809560 0.000008722 -0.000385974 14 6 -0.000296395 0.000000001 -0.000041582 15 1 -0.000012621 0.000000001 0.000039703 16 1 0.000010341 -0.000000001 -0.000034678 17 8 -0.000809533 -0.000008727 -0.000385965 18 6 0.000483481 -0.000000451 0.000220815 19 1 0.000039713 -0.000000424 0.000006251 20 1 0.000028910 0.000001089 0.000023555 21 6 0.000483553 0.000000457 0.000220868 22 1 0.000028933 -0.000001079 0.000023552 23 1 0.000039724 0.000000417 0.000006273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824672 RMS 0.000293396 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005605388 at pt 71 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76667 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782886 -0.730963 1.509982 2 6 0 1.462420 -1.421006 0.582056 3 6 0 1.462419 1.421009 0.582035 4 6 0 0.782880 0.730980 1.509967 5 1 0 0.201985 -1.226041 2.285000 6 1 0 0.201965 1.226069 2.284967 7 6 0 -1.054571 -0.672719 -1.328247 8 1 0 -0.576317 -1.450034 -1.881370 9 6 0 -1.054556 0.672678 -1.328269 10 1 0 -0.576283 1.449964 -1.881414 11 1 0 1.460524 2.509558 0.561033 12 1 0 1.460533 -2.509555 0.561078 13 8 0 -1.907383 -1.166941 -0.328814 14 6 0 -2.450201 0.000021 0.356752 15 1 0 -3.539521 0.000031 0.227597 16 1 0 -2.075923 0.000034 1.389064 17 8 0 -1.907358 1.166951 -0.328851 18 6 0 2.280147 -0.771563 -0.494596 19 1 0 3.326634 -1.133673 -0.402835 20 1 0 1.925844 -1.137973 -1.480213 21 6 0 2.280173 0.771551 -0.494587 22 1 0 1.925930 1.137982 -1.480218 23 1 0 3.326667 1.133626 -0.402772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440049 2.842015 0.000000 4 C 1.461943 2.440049 1.341258 0.000000 5 H 1.087750 2.127610 3.390525 2.183586 0.000000 6 H 2.183586 3.390525 2.127610 1.087750 2.452110 7 C 3.381596 3.247220 3.790530 3.660882 3.865314 8 H 3.723676 3.197774 4.297406 4.255045 4.244356 9 C 3.660884 3.790517 3.247218 3.381590 4.270800 10 H 4.255039 4.297379 3.197769 3.723671 5.012555 11 H 3.443933 3.930621 1.088753 2.126738 4.302404 12 H 2.126738 1.088753 3.930621 3.443933 2.490635 13 O 3.287674 3.499973 4.345424 3.771040 3.359308 14 C 3.509577 4.168775 4.168760 3.509561 3.500780 15 H 4.567502 5.211948 5.211930 4.567484 4.442412 16 H 2.953264 3.897497 3.897478 2.953245 2.737668 17 O 3.771047 4.345420 3.499951 3.287659 4.124070 18 C 2.502353 1.499878 2.575886 2.918513 3.500208 19 H 3.208067 2.127878 3.312351 3.688689 4.122671 20 H 3.226961 2.132563 3.319039 3.706822 4.142013 21 C 2.918512 2.575885 1.499878 2.502353 4.004415 22 H 3.706859 3.319072 2.132565 3.226983 4.768381 23 H 3.688650 3.312318 2.127875 3.208043 4.749292 6 7 8 9 10 6 H 0.000000 7 C 4.270784 0.000000 8 H 5.012545 1.067188 0.000000 9 C 3.865301 1.345397 2.245114 0.000000 10 H 4.244352 2.245114 2.899998 1.067188 0.000000 11 H 2.490635 4.474592 5.078624 3.642694 3.352144 12 H 4.302404 3.642700 3.352148 4.474585 5.078601 13 O 4.124039 1.403713 2.064536 2.260624 3.321233 14 C 3.500741 2.289014 3.259339 2.289014 3.259339 15 H 4.442371 3.008026 3.915483 3.008026 3.915484 16 H 2.737623 2.979855 3.879078 2.979855 3.879078 17 O 3.359283 2.260624 3.321233 1.403713 2.064536 18 C 4.004415 3.438763 3.246976 3.728416 3.875261 19 H 4.749339 4.501536 4.185592 4.828473 4.908578 20 H 4.768337 3.020336 2.553257 3.490605 3.622019 21 C 3.500208 3.728461 3.875324 3.438781 3.246979 22 H 4.142032 3.490719 3.622152 3.020412 2.553304 23 H 4.122650 4.828523 4.908649 4.501570 4.185627 11 12 13 14 15 11 H 0.000000 12 H 5.019113 0.000000 13 O 5.064709 3.733280 0.000000 14 C 4.651158 4.651190 1.458237 0.000000 15 H 5.604405 5.604443 2.082137 1.096950 0.000000 16 H 4.414726 4.414762 2.083589 1.098068 1.868455 17 O 3.733245 5.064717 2.333892 1.458237 2.082136 18 C 3.542865 2.192448 4.209420 4.867888 5.914851 19 H 4.205300 2.510878 5.234646 5.935828 6.987619 20 H 4.205674 2.502922 4.002523 4.880496 5.837969 21 C 2.192448 3.542865 4.617451 4.867902 5.914865 22 H 2.502905 4.205712 4.618733 4.880567 5.838040 23 H 2.510896 4.205262 5.717811 5.935835 6.987628 16 17 18 19 20 16 H 0.000000 17 O 2.083589 0.000000 18 C 4.808210 4.617413 0.000000 19 H 5.803776 5.717780 1.111161 0.000000 20 H 5.053904 4.618630 1.109608 1.767194 0.000000 21 C 4.808217 4.209421 1.543114 2.175633 2.177909 22 H 5.053962 4.002571 2.177908 2.878045 2.275955 23 H 5.803765 5.234653 2.175633 2.267299 2.878081 21 22 23 21 C 0.000000 22 H 1.109607 0.000000 23 H 1.111161 1.767194 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663456 0.8439611 0.8111755 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7854455983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553163535092E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538855 0.000000549 0.000276960 2 6 0.000529849 -0.000000785 0.000268409 3 6 0.000529803 0.000000790 0.000268381 4 6 0.000538807 -0.000000545 0.000276926 5 1 0.000049123 0.000000343 0.000025896 6 1 0.000049112 -0.000000343 0.000025889 7 6 -0.000729318 -0.000000023 -0.000413539 8 1 -0.000072792 0.000001134 -0.000042719 9 6 -0.000729307 0.000000008 -0.000413535 10 1 -0.000072789 -0.000001135 -0.000042718 11 1 0.000048367 -0.000000236 0.000025375 12 1 0.000048377 0.000000238 0.000025382 13 8 -0.000712115 0.000007743 -0.000336325 14 6 -0.000274863 0.000000000 -0.000048955 15 1 -0.000011764 0.000000001 0.000031687 16 1 0.000005478 -0.000000001 -0.000031058 17 8 -0.000712086 -0.000007748 -0.000336316 18 6 0.000427508 -0.000000498 0.000193706 19 1 0.000035001 -0.000000312 0.000005657 20 1 0.000026060 0.000000923 0.000020724 21 6 0.000427593 0.000000503 0.000193770 22 1 0.000026086 -0.000000911 0.000020721 23 1 0.000035015 0.000000304 0.000005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729318 RMS 0.000259257 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005610601 at pt 71 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02456 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792748 -0.730957 1.515014 2 6 0 1.472043 -1.421002 0.586941 3 6 0 1.472042 1.421005 0.586919 4 6 0 0.792741 0.730974 1.514998 5 1 0 0.212701 -1.225961 2.290714 6 1 0 0.212678 1.225990 2.290679 7 6 0 -1.067793 -0.672722 -1.335818 8 1 0 -0.591710 -1.449979 -1.890912 9 6 0 -1.067778 0.672681 -1.335839 10 1 0 -0.591676 1.449910 -1.890956 11 1 0 1.470966 2.509573 0.566498 12 1 0 1.470978 -2.509570 0.566544 13 8 0 -1.917067 -1.166927 -0.333409 14 6 0 -2.455356 0.000021 0.355794 15 1 0 -3.545480 0.000032 0.233929 16 1 0 -2.073995 0.000033 1.385566 17 8 0 -1.917041 1.166937 -0.333446 18 6 0 2.287934 -0.771558 -0.491063 19 1 0 3.334537 -1.133803 -0.401548 20 1 0 1.931258 -1.137819 -1.475929 21 6 0 2.287961 0.771546 -0.491054 22 1 0 1.931351 1.137830 -1.475934 23 1 0 3.334573 1.133753 -0.401478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440029 2.842007 0.000000 4 C 1.461932 2.440029 1.341239 0.000000 5 H 1.087747 2.127634 3.390470 2.183524 0.000000 6 H 2.183524 3.390470 2.127634 1.087747 2.451950 7 C 3.404739 3.272261 3.812004 3.682269 3.885547 8 H 3.746205 3.224853 4.317554 4.274750 4.264183 9 C 3.682271 3.811991 3.272258 3.404732 4.289097 10 H 4.274745 4.317527 3.224846 3.746198 5.029281 11 H 3.443937 3.930628 1.088760 2.126748 4.302368 12 H 2.126747 1.088760 3.930628 3.443937 2.490718 13 O 3.309053 3.521032 4.362391 3.789683 3.380150 14 C 3.525379 4.182966 4.182950 3.525362 3.516458 15 H 4.582112 5.226806 5.226787 4.582093 4.456158 16 H 2.961304 3.902759 3.902739 2.961284 2.747968 17 O 3.789691 4.362388 3.521009 3.309037 4.141011 18 C 2.502314 1.499849 2.575861 2.918474 3.500194 19 H 3.208767 2.128022 3.312552 3.689346 4.123425 20 H 3.226063 2.132253 3.318705 3.705975 4.141112 21 C 2.918473 2.575861 1.499849 2.502314 4.004369 22 H 3.706016 3.318740 2.132256 3.226087 4.767484 23 H 3.689303 3.312516 2.128019 3.208741 4.749972 6 7 8 9 10 6 H 0.000000 7 C 4.289078 0.000000 8 H 5.029270 1.067199 0.000000 9 C 3.885531 1.345403 2.245091 0.000000 10 H 4.264176 2.245090 2.899889 1.067199 0.000000 11 H 2.490718 4.493452 5.096230 3.665826 3.378826 12 H 4.302367 3.665836 3.378832 4.493447 5.096207 13 O 4.140978 1.403684 2.064583 2.260601 3.321212 14 C 3.516416 2.288988 3.259351 2.288988 3.259351 15 H 4.456113 3.009259 3.916917 3.009259 3.916918 16 H 2.747921 2.978418 3.877501 2.978418 3.877501 17 O 3.380122 2.260601 3.321212 1.403684 2.064584 18 C 4.004369 3.461832 3.272947 3.749703 3.897021 19 H 4.750022 4.523933 4.211127 4.849398 4.930421 20 H 4.767436 3.038133 2.575854 3.505959 3.637826 21 C 3.500194 3.749750 3.897087 3.461852 3.272952 22 H 4.141133 3.506080 3.637967 3.038217 2.575908 23 H 4.123402 4.849450 4.930496 4.523970 4.211167 11 12 13 14 15 11 H 0.000000 12 H 5.019144 0.000000 13 O 5.079888 3.753858 0.000000 14 C 4.664574 4.664608 1.458261 0.000000 15 H 5.618998 5.619038 2.082162 1.096915 0.000000 16 H 4.419888 4.419925 2.083578 1.098120 1.868566 17 O 3.753820 5.079897 2.333864 1.458261 2.082162 18 C 3.542837 2.192404 4.226488 4.879683 5.928717 19 H 4.205259 2.510536 5.252150 5.948276 7.001718 20 H 4.205573 2.503050 4.014449 4.887972 5.849187 21 C 2.192405 3.542837 4.633011 4.879699 5.928733 22 H 2.503031 4.205614 4.628994 4.888050 5.849265 23 H 2.510555 4.205218 5.733889 5.948284 7.001728 16 17 18 19 20 16 H 0.000000 17 O 2.083579 0.000000 18 C 4.810771 4.632971 0.000000 19 H 5.807889 5.733857 1.111131 0.000000 20 H 5.052219 4.628884 1.109651 1.767344 0.000000 21 C 4.810779 4.226490 1.543104 2.175703 2.177817 22 H 5.052282 4.014504 2.177817 2.878116 2.275649 23 H 5.807878 5.252159 2.175704 2.267556 2.878155 21 22 23 21 C 0.000000 22 H 1.109651 0.000000 23 H 1.111132 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632588 0.8363482 0.8047874 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2654882175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554676810150E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478476 0.000000425 0.000245730 2 6 0.000466032 -0.000000638 0.000234599 3 6 0.000465980 0.000000644 0.000234568 4 6 0.000478420 -0.000000420 0.000245690 5 1 0.000043683 0.000000288 0.000022959 6 1 0.000043671 -0.000000287 0.000022952 7 6 -0.000642616 -0.000000075 -0.000361208 8 1 -0.000064347 0.000001114 -0.000037086 9 6 -0.000642604 0.000000061 -0.000361204 10 1 -0.000064344 -0.000001116 -0.000037085 11 1 0.000042257 -0.000000218 0.000021982 12 1 0.000042268 0.000000219 0.000021989 13 8 -0.000623690 0.000006884 -0.000292118 14 6 -0.000252136 0.000000001 -0.000052722 15 1 -0.000010788 0.000000001 0.000025171 16 1 0.000001838 -0.000000001 -0.000027682 17 8 -0.000623662 -0.000006890 -0.000292109 18 6 0.000376599 -0.000000534 0.000169441 19 1 0.000030714 -0.000000219 0.000005096 20 1 0.000023396 0.000000789 0.000018200 21 6 0.000376698 0.000000538 0.000169515 22 1 0.000023426 -0.000000775 0.000018196 23 1 0.000030730 0.000000209 0.000005126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642616 RMS 0.000228152 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005649879 at pt 71 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28244 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802686 -0.730952 1.520079 2 6 0 1.481659 -1.420997 0.591793 3 6 0 1.481656 1.421000 0.591770 4 6 0 0.802678 0.730969 1.520062 5 1 0 0.223509 -1.225882 2.296471 6 1 0 0.223483 1.225911 2.296434 7 6 0 -1.081022 -0.672725 -1.343343 8 1 0 -0.607121 -1.449929 -1.900399 9 6 0 -1.081006 0.672683 -1.343363 10 1 0 -0.607086 1.449858 -1.900443 11 1 0 1.481334 2.509586 0.571882 12 1 0 1.481349 -2.509582 0.571930 13 8 0 -1.926708 -1.166915 -0.337937 14 6 0 -2.460717 0.000021 0.354658 15 1 0 -3.551556 0.000032 0.239652 16 1 0 -2.072713 0.000033 1.381996 17 8 0 -1.926682 1.166924 -0.337974 18 6 0 2.295731 -0.771553 -0.487550 19 1 0 3.342447 -1.133924 -0.400227 20 1 0 1.936753 -1.137676 -1.471677 21 6 0 2.295761 0.771541 -0.487538 22 1 0 1.936855 1.137691 -1.471681 23 1 0 3.342486 1.133871 -0.400148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440011 2.841997 0.000000 4 C 1.461921 2.440011 1.341224 0.000000 5 H 1.087744 2.127660 3.390417 2.183464 0.000000 6 H 2.183464 3.390417 2.127660 1.087744 2.451793 7 C 3.427963 3.297270 3.833493 3.703751 3.905896 8 H 3.768840 3.251901 4.337757 4.294579 4.284141 9 C 3.703754 3.833481 3.297265 3.427954 4.307517 10 H 4.294573 4.337730 3.251892 3.768832 5.046143 11 H 3.443940 3.930633 1.088767 2.126757 4.302331 12 H 2.126757 1.088767 3.930633 3.443940 2.490801 13 O 3.330448 3.542022 4.379339 3.808369 3.401032 14 C 3.541515 4.197363 4.197346 3.541497 3.532499 15 H 4.597092 5.241811 5.241790 4.597072 4.470401 16 H 2.970072 3.908619 3.908599 2.970051 2.758943 17 O 3.808378 4.379336 3.541997 3.330430 4.158022 18 C 2.502280 1.499824 2.575838 2.918439 3.500184 19 H 3.209415 2.128156 3.312739 3.689954 4.124125 20 H 3.225234 2.131968 3.318396 3.705194 4.140280 21 C 2.918439 2.575838 1.499823 2.502279 4.004327 22 H 3.705238 3.318435 2.131971 3.225261 4.766655 23 H 3.689907 3.312699 2.128152 3.209386 4.750601 6 7 8 9 10 6 H 0.000000 7 C 4.307496 0.000000 8 H 5.046130 1.067211 0.000000 9 C 3.905877 1.345409 2.245070 0.000000 10 H 4.284130 2.245069 2.899787 1.067211 0.000000 11 H 2.490801 4.512301 5.113861 3.688897 3.405424 12 H 4.302331 3.688910 3.405435 4.512298 5.113840 13 O 4.157986 1.403656 2.064629 2.260579 3.321194 14 C 3.532454 2.288964 3.259365 2.288964 3.259365 15 H 4.470352 3.010318 3.918151 3.010318 3.918151 16 H 2.758893 2.977167 3.876141 2.977167 3.876140 17 O 3.400999 2.260579 3.321194 1.403656 2.064629 18 C 4.004328 3.484912 3.298923 3.771020 3.918837 19 H 4.750656 4.546344 4.236681 4.870346 4.952311 20 H 4.766602 3.056078 2.598577 3.521468 3.653805 21 C 3.500184 3.771070 3.918907 3.484934 3.298929 22 H 4.140304 3.521599 3.653955 3.056171 2.598638 23 H 4.124100 4.870403 4.952390 4.546386 4.236726 11 12 13 14 15 11 H 0.000000 12 H 5.019168 0.000000 13 O 5.095016 3.774317 0.000000 14 C 4.678127 4.678163 1.458285 0.000000 15 H 5.633669 5.633712 2.082188 1.096885 0.000000 16 H 4.425538 4.425577 2.083568 1.098167 1.868670 17 O 3.774275 5.095027 2.333839 1.458285 2.082188 18 C 3.542811 2.192364 4.243547 4.891671 5.942637 19 H 4.205222 2.510221 5.269627 5.960906 7.015881 20 H 4.205479 2.503167 4.026482 4.895672 5.860424 21 C 2.192364 3.542811 4.648574 4.891689 5.942655 22 H 2.503147 4.205524 4.639365 4.895758 5.860511 23 H 2.510242 4.205177 5.749947 5.960915 7.015893 16 17 18 19 20 16 H 0.000000 17 O 2.083568 0.000000 18 C 4.813923 4.648531 0.000000 19 H 5.812584 5.749913 1.111104 0.000000 20 H 5.051104 4.639245 1.109692 1.767482 0.000000 21 C 4.813933 4.243551 1.543095 2.175769 2.177734 22 H 5.051175 4.026545 2.177733 2.878183 2.275367 23 H 5.812573 5.269638 2.175770 2.267795 2.878225 21 22 23 21 C 0.000000 22 H 1.109692 0.000000 23 H 1.111104 1.767482 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602506 0.8288067 0.7984248 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7481738922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556005993258E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.67D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422254 0.000000315 0.000216577 2 6 0.000408021 -0.000000521 0.000204153 3 6 0.000407960 0.000000528 0.000204116 4 6 0.000422192 -0.000000310 0.000216532 5 1 0.000038583 0.000000240 0.000020192 6 1 0.000038567 -0.000000239 0.000020183 7 6 -0.000563892 -0.000000098 -0.000314279 8 1 -0.000056690 0.000001101 -0.000032030 9 6 -0.000563875 0.000000084 -0.000314270 10 1 -0.000056688 -0.000001102 -0.000032030 11 1 0.000036757 -0.000000201 0.000018965 12 1 0.000036771 0.000000203 0.000018974 13 8 -0.000543749 0.000006155 -0.000252811 14 6 -0.000228684 0.000000000 -0.000053602 15 1 -0.000009677 0.000000001 0.000019947 16 1 -0.000000774 -0.000000001 -0.000024598 17 8 -0.000543719 -0.000006162 -0.000252799 18 6 0.000330456 -0.000000555 0.000147798 19 1 0.000026837 -0.000000139 0.000004597 20 1 0.000020942 0.000000674 0.000015937 21 6 0.000330574 0.000000557 0.000147886 22 1 0.000020977 -0.000000657 0.000015932 23 1 0.000026858 0.000000127 0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563892 RMS 0.000199865 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747669 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54033 # 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 0.812686 -0.730946 1.525167 2 6 0 1.491264 -1.420992 0.596612 3 6 0 1.491259 1.420995 0.596588 4 6 0 0.812676 0.730964 1.525148 5 1 0 0.234387 -1.225805 2.302255 6 1 0 0.234357 1.225834 2.302214 7 6 0 -1.094262 -0.672729 -1.350828 8 1 0 -0.622558 -1.449881 -1.909841 9 6 0 -1.094246 0.672687 -1.350849 10 1 0 -0.622522 1.449811 -1.909884 11 1 0 1.491630 2.509595 0.577187 12 1 0 1.491649 -2.509592 0.577238 13 8 0 -1.936309 -1.166904 -0.342404 14 6 0 -2.466256 0.000021 0.353370 15 1 0 -3.557733 0.000032 0.244843 16 1 0 -2.071999 0.000033 1.378369 17 8 0 -1.936282 1.166913 -0.342441 18 6 0 2.303545 -0.771550 -0.484048 19 1 0 3.350368 -1.134037 -0.398859 20 1 0 1.942340 -1.137543 -1.467451 21 6 0 2.303578 0.771538 -0.484034 22 1 0 1.942454 1.137563 -1.467455 23 1 0 3.350411 1.133980 -0.398769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 2.841987 0.000000 4 C 1.461910 2.439995 1.341210 0.000000 5 H 1.087741 2.127687 3.390366 2.183405 0.000000 6 H 2.183405 3.390366 2.127687 1.087741 2.451639 7 C 3.451258 3.322253 3.855001 3.725319 3.926349 8 H 3.791579 3.278930 4.358021 4.314526 4.304220 9 C 3.725324 3.854991 3.322246 3.451247 4.326049 10 H 4.314521 4.357995 3.278918 3.791567 5.063134 11 H 3.443943 3.930635 1.088773 2.126768 4.302294 12 H 2.126768 1.088773 3.930635 3.443943 2.490883 13 O 3.351843 3.562943 4.396266 3.827084 3.421931 14 C 3.557932 4.211937 4.211918 3.557912 3.548842 15 H 4.612388 5.256940 5.256918 4.612366 4.485064 16 H 2.979478 3.915009 3.914988 2.979455 2.770498 17 O 3.827094 4.396264 3.562916 3.351822 4.175083 18 C 2.502249 1.499801 2.575817 2.918408 3.500178 19 H 3.210014 2.128280 3.312913 3.690517 4.124776 20 H 3.224469 2.131706 3.318110 3.704472 4.139514 21 C 2.918408 2.575817 1.499800 2.502249 4.004289 22 H 3.704523 3.318155 2.131710 3.224500 4.765891 23 H 3.690464 3.312867 2.128276 3.209982 4.751181 6 7 8 9 10 6 H 0.000000 7 C 4.326024 0.000000 8 H 5.063118 1.067224 0.000000 9 C 3.926325 1.345415 2.245052 0.000000 10 H 4.304205 2.245051 2.899692 1.067224 0.000000 11 H 2.490883 4.531144 5.131526 3.711915 3.431953 12 H 4.302294 3.711932 3.431970 4.531144 5.131507 13 O 4.175044 1.403627 2.064673 2.260558 3.321178 14 C 3.548791 2.288941 3.259380 2.288941 3.259381 15 H 4.485010 3.011223 3.919204 3.011223 3.919205 16 H 2.770443 2.976087 3.874978 2.976087 3.874977 17 O 3.421892 2.260558 3.321178 1.403627 2.064673 18 C 4.004290 3.508015 3.324921 3.792380 3.940726 19 H 4.751243 4.568785 4.262273 4.891333 4.974266 20 H 4.765830 3.074184 2.621443 3.537143 3.669968 21 C 3.500177 3.792434 3.940800 3.508041 3.324931 22 H 4.139541 3.537288 3.670131 3.074289 2.621515 23 H 4.124748 4.891394 4.974351 4.568832 4.262325 11 12 13 14 15 11 H 0.000000 12 H 5.019187 0.000000 13 O 5.110094 3.794660 0.000000 14 C 4.691793 4.691832 1.458308 0.000000 15 H 5.648401 5.648448 2.082215 1.096859 0.000000 16 H 4.431620 4.431661 2.083558 1.098209 1.868766 17 O 3.794613 5.110108 2.333817 1.458308 2.082215 18 C 3.542786 2.192326 4.260602 4.903835 5.956610 19 H 4.205190 2.509931 5.287081 5.973697 7.030102 20 H 4.205390 2.503276 4.038627 4.903587 5.871698 21 C 2.192326 3.542787 4.664146 4.903856 5.956631 22 H 2.503253 4.205441 4.649850 4.903685 5.871797 23 H 2.509955 4.205140 5.765991 5.973709 7.030116 16 17 18 19 20 16 H 0.000000 17 O 2.083559 0.000000 18 C 4.817606 4.664099 0.000000 19 H 5.817794 5.765954 1.111077 0.000000 20 H 5.050514 4.649718 1.109732 1.767611 0.000000 21 C 4.817618 4.260608 1.543087 2.175830 2.177658 22 H 5.050597 4.038701 2.177657 2.878244 2.275107 23 H 5.817782 5.287096 2.175831 2.268016 2.878292 21 22 23 21 C 0.000000 22 H 1.109731 0.000000 23 H 1.111078 1.767611 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573192 0.8213391 0.7920916 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2337021041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557167915223E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370136 0.000000219 0.000189488 2 6 0.000355321 -0.000000427 0.000176736 3 6 0.000355251 0.000000434 0.000176694 4 6 0.000370060 -0.000000213 0.000189433 5 1 0.000033838 0.000000192 0.000017620 6 1 0.000033821 -0.000000191 0.000017610 7 6 -0.000492608 -0.000000129 -0.000272197 8 1 -0.000049762 0.000001095 -0.000027505 9 6 -0.000492594 0.000000114 -0.000272192 10 1 -0.000049759 -0.000001096 -0.000027504 11 1 0.000031824 -0.000000184 0.000016290 12 1 0.000031839 0.000000186 0.000016299 13 8 -0.000471607 0.000005566 -0.000217917 14 6 -0.000204999 0.000000000 -0.000052261 15 1 -0.000008437 0.000000001 0.000015802 16 1 -0.000002553 -0.000000001 -0.000021828 17 8 -0.000471574 -0.000005573 -0.000217903 18 6 0.000288758 -0.000000560 0.000128526 19 1 0.000023342 -0.000000077 0.000004170 20 1 0.000018698 0.000000578 0.000013902 21 6 0.000288896 0.000000561 0.000128630 22 1 0.000018741 -0.000000559 0.000013894 23 1 0.000023368 0.000000064 0.000004213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492608 RMS 0.000174189 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930761 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79822 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822729 -0.730941 1.530265 2 6 0 1.500856 -1.420986 0.601398 3 6 0 1.500850 1.420990 0.601373 4 6 0 0.822717 0.730959 1.530245 5 1 0 0.245311 -1.225730 2.308047 6 1 0 0.245274 1.225759 2.308002 7 6 0 -1.107522 -0.672732 -1.358282 8 1 0 -0.638034 -1.449838 -1.919248 9 6 0 -1.107505 0.672690 -1.358302 10 1 0 -0.637996 1.449767 -1.919291 11 1 0 1.501855 2.509603 0.582415 12 1 0 1.501879 -2.509600 0.582470 13 8 0 -1.945868 -1.166895 -0.346813 14 6 0 -2.471943 0.000021 0.351955 15 1 0 -3.563992 0.000033 0.249581 16 1 0 -2.071771 0.000032 1.374701 17 8 0 -1.945841 1.166904 -0.346849 18 6 0 2.311384 -0.771546 -0.480550 19 1 0 3.358309 -1.134142 -0.397428 20 1 0 1.948033 -1.137420 -1.463250 21 6 0 2.311421 0.771534 -0.480533 22 1 0 1.948165 1.137447 -1.463253 23 1 0 3.358358 1.134079 -0.397322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439979 2.841977 0.000000 4 C 1.461901 2.439979 1.341198 0.000000 5 H 1.087738 2.127715 3.390316 2.183347 0.000000 6 H 2.183347 3.390316 2.127715 1.087737 2.451489 7 C 3.474617 3.347218 3.876535 3.746967 3.946889 8 H 3.814417 3.305955 4.378357 4.334590 4.324413 9 C 3.746973 3.876526 3.347207 3.474602 4.344678 10 H 4.334587 4.378331 3.305939 3.814402 5.080246 11 H 3.443946 3.930636 1.088778 2.126778 4.302258 12 H 2.126778 1.088778 3.930636 3.443946 2.490965 13 O 3.373219 3.583794 4.413170 3.845810 3.442820 14 C 3.574575 4.226655 4.226635 3.574551 3.565421 15 H 4.627937 5.272169 5.272144 4.627912 4.500063 16 H 2.989424 3.921857 3.921834 2.989399 2.782534 17 O 3.845823 4.413170 3.583763 3.373194 4.192173 18 C 2.502223 1.499780 2.575798 2.918381 3.500174 19 H 3.210567 2.128395 3.313074 3.691037 4.125378 20 H 3.223766 2.131466 3.317847 3.703808 4.138810 21 C 2.918381 2.575798 1.499780 2.502222 4.004255 22 H 3.703867 3.317898 2.131470 3.223801 4.765188 23 H 3.690977 3.313022 2.128391 3.210529 4.751714 6 7 8 9 10 6 H 0.000000 7 C 4.344648 0.000000 8 H 5.080226 1.067237 0.000000 9 C 3.946858 1.345422 2.245036 0.000000 10 H 4.324390 2.245036 2.899605 1.067237 0.000000 11 H 2.490964 4.549990 5.149234 3.734889 3.458431 12 H 4.302258 3.734913 3.458455 4.549995 5.149219 13 O 4.192128 1.403600 2.064713 2.260539 3.321165 14 C 3.565363 2.288920 3.259398 2.288920 3.259398 15 H 4.500001 3.011990 3.920099 3.011990 3.920100 16 H 2.782473 2.975162 3.873994 2.975161 3.873993 17 O 3.442772 2.260539 3.321164 1.403600 2.064713 18 C 4.004255 3.531160 3.350969 3.813800 3.962707 19 H 4.751787 4.591273 4.287932 4.912374 4.996309 20 H 4.765118 3.092470 2.644481 3.553003 3.686334 21 C 3.500173 3.813859 3.962787 3.531191 3.350983 22 H 4.138840 3.553166 3.686515 3.092593 2.644568 23 H 4.125346 4.912443 4.996402 4.591329 4.287994 11 12 13 14 15 11 H 0.000000 12 H 5.019203 0.000000 13 O 5.125124 3.814890 0.000000 14 C 4.705548 4.705592 1.458329 0.000000 15 H 5.663173 5.663226 2.082242 1.096838 0.000000 16 H 4.438070 4.438115 2.083550 1.098247 1.868855 17 O 3.814836 5.125142 2.333798 1.458329 2.082242 18 C 3.542763 2.192291 4.277661 4.916156 5.970634 19 H 4.205163 2.509664 5.304520 5.986630 7.044376 20 H 4.205306 2.503377 4.050897 4.911714 5.883028 21 C 2.192291 3.542763 4.679733 4.916181 5.970659 22 H 2.503350 4.205365 4.660464 4.911829 5.883144 23 H 2.509692 4.205104 5.782028 5.986645 7.044394 16 17 18 19 20 16 H 0.000000 17 O 2.083550 0.000000 18 C 4.821757 4.679682 0.000000 19 H 5.823450 5.781987 1.111053 0.000000 20 H 5.050405 4.660313 1.109769 1.767729 0.000000 21 C 4.821772 4.277671 1.543080 2.175887 2.177589 22 H 5.050503 4.050988 2.177587 2.878299 2.274867 23 H 5.823438 5.304541 2.175888 2.268222 2.878355 21 22 23 21 C 0.000000 22 H 1.109768 0.000000 23 H 1.111053 1.767729 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544635 0.8139475 0.7857908 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7222568192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558178168744E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.48D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322046 0.000000132 0.000164459 2 6 0.000307554 -0.000000351 0.000152087 3 6 0.000307467 0.000000359 0.000152036 4 6 0.000321955 -0.000000126 0.000164393 5 1 0.000029440 0.000000149 0.000015236 6 1 0.000029418 -0.000000147 0.000015223 7 6 -0.000428232 -0.000000152 -0.000234559 8 1 -0.000043518 0.000001096 -0.000023459 9 6 -0.000428217 0.000000136 -0.000234551 10 1 -0.000043514 -0.000001097 -0.000023457 11 1 0.000027392 -0.000000167 0.000013911 12 1 0.000027410 0.000000170 0.000013923 13 8 -0.000406626 0.000005105 -0.000186918 14 6 -0.000181525 -0.000000002 -0.000049299 15 1 -0.000007096 0.000000001 0.000012541 16 1 -0.000003673 -0.000000001 -0.000019370 17 8 -0.000406587 -0.000005113 -0.000186902 18 6 0.000251166 -0.000000550 0.000111391 19 1 0.000020206 -0.000000031 0.000003807 20 1 0.000016653 0.000000496 0.000012069 21 6 0.000251339 0.000000547 0.000111520 22 1 0.000016704 -0.000000472 0.000012059 23 1 0.000020237 0.000000015 0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428232 RMS 0.000150935 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223420 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05611 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832799 -0.730937 1.535362 2 6 0 1.510433 -1.420981 0.606150 3 6 0 1.510424 1.420985 0.606122 4 6 0 0.832783 0.730955 1.535340 5 1 0 0.256252 -1.225657 2.313829 6 1 0 0.256206 1.225686 2.313777 7 6 0 -1.120810 -0.672736 -1.365715 8 1 0 -0.653565 -1.449798 -1.928636 9 6 0 -1.120793 0.672693 -1.365735 10 1 0 -0.653525 1.449726 -1.928678 11 1 0 1.512008 2.509610 0.587567 12 1 0 1.512040 -2.509606 0.587628 13 8 0 -1.955386 -1.166887 -0.351164 14 6 0 -2.477744 0.000021 0.350443 15 1 0 -3.570311 0.000034 0.253947 16 1 0 -2.071945 0.000032 1.371005 17 8 0 -1.955358 1.166895 -0.351200 18 6 0 2.319258 -0.771543 -0.477047 19 1 0 3.366280 -1.134242 -0.395913 20 1 0 1.953854 -1.137306 -1.459067 21 6 0 2.319302 0.771531 -0.477025 22 1 0 1.954010 1.137341 -1.459068 23 1 0 3.366337 1.134170 -0.395784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439965 2.841967 0.000000 4 C 1.461892 2.439965 1.341187 0.000000 5 H 1.087734 2.127743 3.390269 2.183292 0.000000 6 H 2.183292 3.390269 2.127743 1.087734 2.451343 7 C 3.498031 3.372174 3.898102 3.768685 3.967501 8 H 3.837359 3.332995 4.398778 4.354772 4.344711 9 C 3.768694 3.898096 3.372160 3.498011 4.363390 10 H 4.354770 4.398753 3.332974 3.837338 5.097473 11 H 3.443949 3.930635 1.088783 2.126789 4.302223 12 H 2.126789 1.088783 3.930635 3.443949 2.491044 13 O 3.394556 3.604569 4.430047 3.864529 3.463667 14 C 3.591383 4.241485 4.241461 3.591355 3.582165 15 H 4.643675 5.287466 5.287438 4.643646 4.515309 16 H 2.999810 3.929085 3.929060 2.999783 2.794947 17 O 3.864544 4.430049 3.604534 3.394526 4.209264 18 C 2.502199 1.499761 2.575781 2.918357 3.500172 19 H 3.211075 2.128501 3.313225 3.691517 4.125934 20 H 3.223120 2.131247 3.317603 3.703197 4.138164 21 C 2.918356 2.575781 1.499761 2.502198 4.004223 22 H 3.703268 3.317665 2.131252 3.223163 4.764546 23 H 3.691445 3.313163 2.128496 3.211031 4.752201 6 7 8 9 10 6 H 0.000000 7 C 4.363352 0.000000 8 H 5.097448 1.067251 0.000000 9 C 3.967459 1.345429 2.245023 0.000000 10 H 4.344678 2.245023 2.899525 1.067251 0.000000 11 H 2.491044 4.568847 5.167000 3.757830 3.484878 12 H 4.302223 3.757863 3.484913 4.568857 5.166989 13 O 4.209211 1.403572 2.064751 2.260521 3.321153 14 C 3.582097 2.288901 3.259418 2.288901 3.259419 15 H 4.515236 3.012637 3.920854 3.012637 3.920855 16 H 2.794876 2.974375 3.873169 2.974375 3.873169 17 O 3.463607 2.260520 3.321153 1.403572 2.064751 18 C 4.004224 3.554372 3.377102 3.835301 3.984810 19 H 4.752288 4.613835 4.313695 4.933496 5.018475 20 H 4.764461 3.110964 2.667729 3.569070 3.702931 21 C 3.500171 3.835368 3.984898 3.554409 3.377121 22 H 4.138201 3.569260 3.703138 3.111113 2.667838 23 H 4.125896 4.933575 5.018579 4.613902 4.313772 11 12 13 14 15 11 H 0.000000 12 H 5.019215 0.000000 13 O 5.140103 3.835006 0.000000 14 C 4.719362 4.719413 1.458350 0.000000 15 H 5.677961 5.678021 2.082269 1.096820 0.000000 16 H 4.444825 4.444874 2.083543 1.098281 1.868936 17 O 3.834943 5.140127 2.333782 1.458350 2.082269 18 C 3.542741 2.192258 4.294732 4.928618 5.984706 19 H 4.205141 2.509419 5.321954 5.999684 7.058696 20 H 4.205226 2.503470 4.063310 4.920051 5.894435 21 C 2.192258 3.542742 4.695345 4.928649 5.984737 22 H 2.503438 4.205297 4.671220 4.920190 5.894575 23 H 2.509452 4.205070 5.798068 5.999702 7.058718 16 17 18 19 20 16 H 0.000000 17 O 2.083543 0.000000 18 C 4.826311 4.695287 0.000000 19 H 5.829482 5.798021 1.111030 0.000000 20 H 5.050732 4.671044 1.109804 1.767837 0.000000 21 C 4.826331 4.294748 1.543074 2.175939 2.177525 22 H 5.050851 4.063423 2.177524 2.878349 2.274647 23 H 5.829470 5.321982 2.175941 2.268411 2.878416 21 22 23 21 C 0.000000 22 H 1.109803 0.000000 23 H 1.111031 1.767837 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516823 0.8066335 0.7795257 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2140100926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559051214000E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.39D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277860 0.000000068 0.000141444 2 6 0.000264387 -0.000000293 0.000129989 3 6 0.000264280 0.000000302 0.000129925 4 6 0.000277745 -0.000000060 0.000141362 5 1 0.000025380 0.000000110 0.000013039 6 1 0.000025353 -0.000000107 0.000013022 7 6 -0.000370285 -0.000000170 -0.000200966 8 1 -0.000037913 0.000001109 -0.000019847 9 6 -0.000370264 0.000000153 -0.000200954 10 1 -0.000037909 -0.000001109 -0.000019846 11 1 0.000023416 -0.000000149 0.000011800 12 1 0.000023439 0.000000153 0.000011816 13 8 -0.000348175 0.000004757 -0.000159384 14 6 -0.000158634 -0.000000002 -0.000045217 15 1 -0.000005686 0.000000001 0.000009994 16 1 -0.000004287 -0.000000002 -0.000017209 17 8 -0.000348131 -0.000004766 -0.000159364 18 6 0.000217359 -0.000000528 0.000096179 19 1 0.000017402 0.000000004 0.000003494 20 1 0.000014790 0.000000426 0.000010418 21 6 0.000217575 0.000000521 0.000096341 22 1 0.000014854 -0.000000395 0.000010404 23 1 0.000017444 -0.000000023 0.000003558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370285 RMS 0.000129929 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006659364 at pt 143 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31400 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842874 -0.730933 1.540443 2 6 0 1.519991 -1.420976 0.610866 3 6 0 1.519977 1.420981 0.610835 4 6 0 0.842852 0.730951 1.540416 5 1 0 0.267179 -1.225587 2.319577 6 1 0 0.267119 1.225617 2.319515 7 6 0 -1.134140 -0.672740 -1.373138 8 1 0 -0.669175 -1.449763 -1.938027 9 6 0 -1.134122 0.672696 -1.373158 10 1 0 -0.669133 1.449689 -1.938067 11 1 0 1.522087 2.509615 0.592643 12 1 0 1.522131 -2.509610 0.592712 13 8 0 -1.964860 -1.166880 -0.355460 14 6 0 -2.483625 0.000021 0.348861 15 1 0 -3.576663 0.000034 0.258025 16 1 0 -2.072431 0.000031 1.367294 17 8 0 -1.964830 1.166888 -0.355495 18 6 0 2.327180 -0.771540 -0.473528 19 1 0 3.374290 -1.134336 -0.394292 20 1 0 1.959826 -1.137198 -1.454897 21 6 0 2.327233 0.771529 -0.473499 22 1 0 1.960019 1.137247 -1.454897 23 1 0 3.374360 1.134251 -0.394129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439953 2.841956 0.000000 4 C 1.461884 2.439953 1.341178 0.000000 5 H 1.087731 2.127771 3.390224 2.183239 0.000000 6 H 2.183239 3.390224 2.127771 1.087731 2.451203 7 C 3.521494 3.397138 3.919713 3.790468 3.988167 8 H 3.860409 3.360080 4.419304 4.375078 4.365112 9 C 3.790482 3.919711 3.397116 3.521468 4.382169 10 H 4.375078 4.419281 3.360050 3.860380 5.114813 11 H 3.443951 3.930633 1.088788 2.126800 4.302189 12 H 2.126800 1.088788 3.930633 3.443951 2.491121 13 O 3.415826 3.625264 4.446891 3.883215 3.484432 14 C 3.608290 4.256386 4.256358 3.608257 3.598994 15 H 4.659529 5.302796 5.302764 4.659494 4.530702 16 H 3.010530 3.936615 3.936588 3.010497 2.807624 17 O 3.883234 4.446895 3.625223 3.415787 4.226323 18 C 2.502177 1.499744 2.575765 2.918335 3.500171 19 H 3.211542 2.128598 3.313367 3.691960 4.126446 20 H 3.222529 2.131047 3.317378 3.702636 4.137574 21 C 2.918334 2.575765 1.499744 2.502177 4.004194 22 H 3.702724 3.317455 2.131054 3.222582 4.763963 23 H 3.691869 3.313289 2.128592 3.211487 4.752642 6 7 8 9 10 6 H 0.000000 7 C 4.382120 0.000000 8 H 5.114779 1.067265 0.000000 9 C 3.988111 1.345436 2.245013 0.000000 10 H 4.365064 2.245013 2.899452 1.067266 0.000000 11 H 2.491121 4.587724 5.184842 3.780752 3.511322 12 H 4.302188 3.780799 3.511373 4.587745 5.184838 13 O 4.226259 1.403545 2.064786 2.260503 3.321143 14 C 3.598911 2.288885 3.259441 2.288885 3.259441 15 H 4.530613 3.013177 3.921484 3.013177 3.921485 16 H 2.807540 2.973714 3.872489 2.973714 3.872488 17 O 3.484355 2.260503 3.321143 1.403545 2.064786 18 C 4.004195 3.577680 3.403364 3.856911 4.007072 19 H 4.752750 4.636502 4.339611 4.954727 5.040804 20 H 4.763857 3.129702 2.691237 3.585375 3.719794 21 C 3.500171 3.856989 4.007174 3.577727 3.403392 22 H 4.137620 3.585604 3.720040 3.129888 2.691378 23 H 4.126398 4.954821 5.040925 4.636587 4.339711 11 12 13 14 15 11 H 0.000000 12 H 5.019225 0.000000 13 O 5.155028 3.855005 0.000000 14 C 4.733204 4.733265 1.458370 0.000000 15 H 5.692733 5.692805 2.082297 1.096806 0.000000 16 H 4.451815 4.451871 2.083539 1.098311 1.869008 17 O 3.854928 5.155060 2.333768 1.458370 2.082297 18 C 3.542721 2.192227 4.311826 4.941201 5.998821 19 H 4.205124 2.509193 5.339391 6.012837 7.073052 20 H 4.205149 2.503557 4.075881 4.928597 5.905938 21 C 2.192227 3.542721 4.710990 4.941240 5.998860 22 H 2.503516 4.205237 4.682140 4.928772 5.906115 23 H 2.509235 4.205036 5.814119 6.012861 7.073081 16 17 18 19 20 16 H 0.000000 17 O 2.083539 0.000000 18 C 4.831203 4.710922 0.000000 19 H 5.835816 5.814064 1.111008 0.000000 20 H 5.051450 4.681925 1.109837 1.767937 0.000000 21 C 4.831229 4.311849 1.543069 2.175987 2.177468 22 H 5.051601 4.076028 2.177466 2.878391 2.274445 23 H 5.835803 5.339430 2.175989 2.268586 2.878474 21 22 23 21 C 0.000000 22 H 1.109836 0.000000 23 H 1.111009 1.767937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489748 0.7993991 0.7732991 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7091329942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559800471173E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237440 0.000000018 0.000120394 2 6 0.000225507 -0.000000253 0.000110241 3 6 0.000225368 0.000000264 0.000110158 4 6 0.000237292 -0.000000008 0.000120286 5 1 0.000021648 0.000000075 0.000011026 6 1 0.000021613 -0.000000072 0.000011006 7 6 -0.000318310 -0.000000186 -0.000171052 8 1 -0.000032908 0.000001135 -0.000016625 9 6 -0.000318289 0.000000167 -0.000171041 10 1 -0.000032903 -0.000001135 -0.000016623 11 1 0.000019863 -0.000000131 0.000009934 12 1 0.000019893 0.000000136 0.000009954 13 8 -0.000295690 0.000004517 -0.000134952 14 6 -0.000136605 -0.000000003 -0.000040418 15 1 -0.000004229 0.000000001 0.000008019 16 1 -0.000004519 -0.000000002 -0.000015334 17 8 -0.000295636 -0.000004528 -0.000134925 18 6 0.000187028 -0.000000490 0.000082689 19 1 0.000014904 0.000000026 0.000003221 20 1 0.000013091 0.000000364 0.000008931 21 6 0.000187308 0.000000479 0.000082896 22 1 0.000013173 -0.000000324 0.000008911 23 1 0.000014960 -0.000000050 0.000003305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318310 RMS 0.000111009 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007285997 at pt 143 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57189 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852929 -0.730929 1.545490 2 6 0 1.529527 -1.420971 0.615546 3 6 0 1.529506 1.420976 0.615509 4 6 0 0.852900 0.730948 1.545458 5 1 0 0.278053 -1.225519 2.325264 6 1 0 0.277973 1.225550 2.325187 7 6 0 -1.147531 -0.672744 -1.380568 8 1 0 -0.684899 -1.449730 -1.947446 9 6 0 -1.147511 0.672699 -1.380586 10 1 0 -0.684854 1.449656 -1.947484 11 1 0 1.532091 2.509619 0.597641 12 1 0 1.532154 -2.509614 0.597725 13 8 0 -1.974285 -1.166875 -0.359696 14 6 0 -2.489545 0.000021 0.347241 15 1 0 -3.583014 0.000035 0.261902 16 1 0 -2.073135 0.000030 1.363581 17 8 0 -1.974253 1.166882 -0.359730 18 6 0 2.335164 -0.771537 -0.469982 19 1 0 3.382355 -1.134426 -0.392537 20 1 0 1.965976 -1.137095 -1.450735 21 6 0 2.335233 0.771527 -0.469942 22 1 0 1.966226 1.137165 -1.450732 23 1 0 3.382445 1.134321 -0.392320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 2.841947 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 H 1.087727 2.127798 3.390182 2.183188 0.000000 6 H 2.183188 3.390182 2.127798 1.087727 2.451069 7 C 3.545002 3.422127 3.941385 3.812309 4.008870 8 H 3.883579 3.387246 4.439964 4.395516 4.385612 9 C 3.812330 3.941387 3.422096 3.544965 4.400999 10 H 4.395520 4.439944 3.387203 3.883539 5.132264 11 H 3.443955 3.930631 1.088792 2.126811 4.302156 12 H 2.126811 1.088792 3.930631 3.443955 2.491196 13 O 3.436993 3.645869 4.463692 3.901835 3.505065 14 C 3.625220 4.271316 4.271282 3.625178 3.615815 15 H 4.675414 5.318120 5.318080 4.675370 4.546128 16 H 3.021463 3.944360 3.944328 3.021423 2.820441 17 O 3.901860 4.463700 3.645817 3.436943 4.243308 18 C 2.502158 1.499728 2.575751 2.918316 3.500172 19 H 3.211971 2.128687 3.313501 3.692369 4.126916 20 H 3.221988 2.130866 3.317167 3.702120 4.137037 21 C 2.918315 2.575750 1.499728 2.502158 4.004168 22 H 3.702235 3.317268 2.130874 3.222058 4.763439 23 H 3.692251 3.313399 2.128679 3.211898 4.753037 6 7 8 9 10 6 H 0.000000 7 C 4.400932 0.000000 8 H 5.132216 1.067280 0.000000 9 C 4.008791 1.345443 2.245005 0.000000 10 H 4.385542 2.245005 2.899387 1.067280 0.000000 11 H 2.491196 4.606638 5.202784 3.803673 3.537800 12 H 4.302156 3.803740 3.537876 4.606673 5.202791 13 O 4.243225 1.403519 2.064817 2.260487 3.321135 14 C 3.615708 2.288872 3.259465 2.288872 3.259465 15 H 4.546015 3.013622 3.922003 3.013622 3.922005 16 H 2.820336 2.973167 3.871938 2.973167 3.871937 17 O 3.504960 2.260487 3.321134 1.403519 2.064818 18 C 4.004168 3.601124 3.429814 3.878666 4.029544 19 H 4.753178 4.659316 4.365743 4.976107 5.063352 20 H 4.763301 3.148726 2.715070 3.601955 3.736969 21 C 3.500172 3.878763 4.029665 3.601187 3.429856 22 H 4.137097 3.602246 3.737274 3.148970 2.715260 23 H 4.126853 4.976223 5.063499 4.659428 4.365878 11 12 13 14 15 11 H 0.000000 12 H 5.019233 0.000000 13 O 5.169890 3.874882 0.000000 14 C 4.747034 4.747111 1.458389 0.000000 15 H 5.707453 5.707543 2.082324 1.096794 0.000000 16 H 4.458963 4.459030 2.083536 1.098337 1.869073 17 O 3.874783 5.169935 2.333757 1.458389 2.082324 18 C 3.542701 2.192199 4.328950 4.953885 6.012970 19 H 4.205115 2.508985 5.356839 6.026064 7.087430 20 H 4.205071 2.503637 4.088632 4.937349 5.917557 21 C 2.192199 3.542702 4.726679 4.953937 6.013023 22 H 2.503584 4.205186 4.693249 4.937580 5.917790 23 H 2.509040 4.205001 5.830190 6.026098 7.087470 16 17 18 19 20 16 H 0.000000 17 O 2.083537 0.000000 18 C 4.836359 4.726595 0.000000 19 H 5.842372 5.830124 1.110988 0.000000 20 H 5.052509 4.692974 1.109869 1.768027 0.000000 21 C 4.836396 4.328986 1.543064 2.176032 2.177416 22 H 5.052709 4.088831 2.177414 2.878424 2.274260 23 H 5.842359 5.356896 2.176034 2.268747 2.878533 21 22 23 21 C 0.000000 22 H 1.109867 0.000000 23 H 1.110990 1.768027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463401 0.7922461 0.7671142 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2078124730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560438403647E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200647 -0.000000013 0.000101252 2 6 0.000190617 -0.000000229 0.000092662 3 6 0.000190430 0.000000243 0.000092555 4 6 0.000200448 0.000000026 0.000101104 5 1 0.000018234 0.000000045 0.000009197 6 1 0.000018187 -0.000000040 0.000009171 7 6 -0.000271891 -0.000000203 -0.000144485 8 1 -0.000028466 0.000001180 -0.000013750 9 6 -0.000271856 0.000000181 -0.000144464 10 1 -0.000028459 -0.000001179 -0.000013748 11 1 0.000016696 -0.000000112 0.000008288 12 1 0.000016737 0.000000118 0.000008315 13 8 -0.000248654 0.000004383 -0.000113323 14 6 -0.000115643 -0.000000004 -0.000035227 15 1 -0.000002736 0.000000002 0.000006504 16 1 -0.000004473 -0.000000003 -0.000013737 17 8 -0.000248588 -0.000004397 -0.000113289 18 6 0.000159875 -0.000000442 0.000070737 19 1 0.000012688 0.000000035 0.000002977 20 1 0.000011540 0.000000312 0.000007592 21 6 0.000160252 0.000000424 0.000071018 22 1 0.000011650 -0.000000257 0.000007561 23 1 0.000012766 -0.000000068 0.000003090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271891 RMS 0.000094024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008180166 at pt 191 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82978 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862936 -0.730925 1.550484 2 6 0 1.539037 -1.420965 0.620186 3 6 0 1.539005 1.420972 0.620141 4 6 0 0.862894 0.730945 1.550442 5 1 0 0.288830 -1.225455 2.330858 6 1 0 0.288716 1.225487 2.330756 7 6 0 -1.161007 -0.672748 -1.388024 8 1 0 -0.700780 -1.449702 -1.956930 9 6 0 -1.160985 0.672702 -1.388042 10 1 0 -0.700730 1.449626 -1.956965 11 1 0 1.542014 2.509622 0.602562 12 1 0 1.542107 -2.509617 0.602667 13 8 0 -1.983650 -1.166870 -0.363869 14 6 0 -2.495453 0.000021 0.345621 15 1 0 -3.589322 0.000037 0.265680 16 1 0 -2.073945 0.000028 1.359882 17 8 0 -1.983615 1.166877 -0.363902 18 6 0 2.343230 -0.771535 -0.466394 19 1 0 3.390491 -1.134517 -0.390618 20 1 0 1.972336 -1.136992 -1.446574 21 6 0 2.343324 0.771525 -0.466335 22 1 0 1.972681 1.137098 -1.446565 23 1 0 3.390613 1.134378 -0.390313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 H 1.087724 2.127825 3.390142 2.183140 0.000000 6 H 2.183140 3.390142 2.127825 1.087724 2.450942 7 C 3.568551 3.447169 3.963136 3.834203 4.029590 8 H 3.906891 3.414547 4.460795 4.416102 4.406216 9 C 3.834235 3.963148 3.447122 3.568496 4.419862 10 H 4.416112 4.460780 3.414485 3.906831 5.149826 11 H 3.443958 3.930628 1.088796 2.126822 4.302125 12 H 2.126822 1.088796 3.930628 3.443958 2.491268 13 O 3.458013 3.666368 4.480435 3.920345 3.525501 14 C 3.642082 4.286222 4.286177 3.642025 3.632519 15 H 4.691229 5.333384 5.333332 4.691169 4.561453 16 H 3.032473 3.952216 3.952177 3.032421 2.833251 17 O 3.920380 4.480451 3.666300 3.457943 4.260163 18 C 2.502141 1.499714 2.575737 2.918298 3.500174 19 H 3.212366 2.128769 3.313632 3.692751 4.127348 20 H 3.221492 2.130701 3.316966 3.701642 4.136545 21 C 2.918297 2.575737 1.499714 2.502141 4.004143 22 H 3.701802 3.317106 2.130712 3.221589 4.762975 23 H 3.692587 3.313491 2.128757 3.212266 4.753382 6 7 8 9 10 6 H 0.000000 7 C 4.419764 0.000000 8 H 5.149756 1.067295 0.000000 9 C 4.029474 1.345450 2.244999 0.000000 10 H 4.406108 2.244999 2.899328 1.067295 0.000000 11 H 2.491268 4.625606 5.220859 3.826615 3.564361 12 H 4.302125 3.826717 3.564478 4.625666 5.220885 13 O 4.260050 1.403493 2.064846 2.260472 3.321128 14 C 3.632372 2.288862 3.259492 2.288862 3.259492 15 H 4.561298 3.013983 3.922424 3.013983 3.922426 16 H 2.833110 2.972722 3.871504 2.972721 3.871502 17 O 3.525352 2.260472 3.321128 1.403493 2.064847 18 C 4.004144 3.624753 3.456531 3.900612 4.052289 19 H 4.753578 4.682326 4.392172 4.997682 5.086189 20 H 4.762783 3.168089 2.739307 3.618856 3.754514 21 C 3.500173 3.900739 4.052442 3.624843 3.456596 22 H 4.136629 3.619249 3.754917 3.168430 2.739581 23 H 4.127261 4.997837 5.086380 4.682484 4.392364 11 12 13 14 15 11 H 0.000000 12 H 5.019238 0.000000 13 O 5.184679 3.894628 0.000000 14 C 4.760805 4.760908 1.458408 0.000000 15 H 5.722073 5.722192 2.082351 1.096786 0.000000 16 H 4.466179 4.466265 2.083537 1.098360 1.869129 17 O 3.894494 5.184745 2.333747 1.458408 2.082351 18 C 3.542683 2.192172 4.346112 4.966641 6.027140 19 H 4.205118 2.508791 5.374305 6.039335 7.101811 20 H 4.204988 2.503714 4.101582 4.946302 5.929308 21 C 2.192172 3.542683 4.742423 4.966715 6.027215 22 H 2.503640 4.205148 4.704578 4.946625 5.929634 23 H 2.508867 4.204959 5.846294 6.039383 7.101870 16 17 18 19 20 16 H 0.000000 17 O 2.083537 0.000000 18 C 4.841697 4.742313 0.000000 19 H 5.849060 5.846208 1.110970 0.000000 20 H 5.053850 4.704205 1.109898 1.768109 0.000000 21 C 4.841750 4.346170 1.543060 2.176072 2.177369 22 H 5.054132 4.101868 2.177366 2.878445 2.274090 23 H 5.849045 5.374392 2.176076 2.268895 2.878597 21 22 23 21 C 0.000000 22 H 1.109896 0.000000 23 H 1.110971 1.768109 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437773 0.7851773 0.7609747 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7102780640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976593675E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167337 -0.000000029 0.000083966 2 6 0.000159445 -0.000000224 0.000077092 3 6 0.000159175 0.000000242 0.000076937 4 6 0.000167051 0.000000047 0.000083755 5 1 0.000015132 0.000000018 0.000007551 6 1 0.000015061 -0.000000010 0.000007513 7 6 -0.000230628 -0.000000224 -0.000120943 8 1 -0.000024555 0.000001250 -0.000011176 9 6 -0.000230588 0.000000197 -0.000120916 10 1 -0.000024546 -0.000001247 -0.000011173 11 1 0.000013881 -0.000000092 0.000006842 12 1 0.000013937 0.000000101 0.000006880 13 8 -0.000206603 0.000004361 -0.000094256 14 6 -0.000095875 -0.000000007 -0.000029897 15 1 -0.000001203 0.000000001 0.000005357 16 1 -0.000004232 -0.000000003 -0.000012425 17 8 -0.000206510 -0.000004381 -0.000094208 18 6 0.000135608 -0.000000387 0.000060153 19 1 0.000010727 0.000000034 0.000002750 20 1 0.000010118 0.000000269 0.000006387 21 6 0.000136153 0.000000353 0.000060558 22 1 0.000010276 -0.000000189 0.000006340 23 1 0.000010842 -0.000000080 0.000002912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230628 RMS 0.000078839 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009471875 at pt 192 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08767 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872859 -0.730921 1.555400 2 6 0 1.548514 -1.420960 0.624787 3 6 0 1.548462 1.420967 0.624726 4 6 0 0.872793 0.730943 1.555342 5 1 0 0.299454 -1.225394 2.336322 6 1 0 0.299279 1.225428 2.336174 7 6 0 -1.174600 -0.672752 -1.395535 8 1 0 -0.716881 -1.449677 -1.966528 9 6 0 -1.174575 0.672705 -1.395550 10 1 0 -0.716821 1.449599 -1.966557 11 1 0 1.551847 2.509624 0.607398 12 1 0 1.551993 -2.509618 0.607544 13 8 0 -1.992943 -1.166867 -0.367971 14 6 0 -2.501288 0.000020 0.344044 15 1 0 -3.595530 0.000039 0.269480 16 1 0 -2.074726 0.000025 1.356213 17 8 0 -1.992903 1.166873 -0.368000 18 6 0 2.351394 -0.771533 -0.462747 19 1 0 3.398711 -1.134616 -0.388504 20 1 0 1.978936 -1.136883 -1.442405 21 6 0 2.351533 0.771524 -0.462656 22 1 0 1.979449 1.137051 -1.442387 23 1 0 3.398892 1.134415 -0.388041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439922 2.841928 0.000000 4 C 1.461864 2.439922 1.341159 0.000000 5 H 1.087720 2.127851 3.390105 2.183095 0.000000 6 H 2.183095 3.390105 2.127851 1.087720 2.450823 7 C 3.592142 3.472300 3.984995 3.856144 4.050308 8 H 3.930377 3.442057 4.481850 4.436861 4.426935 9 C 3.856197 3.985023 3.472225 3.592057 4.438739 10 H 4.436883 4.481843 3.441958 3.930281 5.167511 11 H 3.443961 3.930624 1.088800 2.126833 4.302096 12 H 2.126833 1.088800 3.930625 3.443961 2.491337 13 O 3.478825 3.686740 4.497097 3.938687 3.545660 14 C 3.658760 4.301035 4.300970 3.658676 3.648968 15 H 4.706845 5.348520 5.348447 4.706758 4.576507 16 H 3.043389 3.960058 3.960005 3.043315 2.845874 17 O 3.938741 4.497126 3.686642 3.478720 4.276821 18 C 2.502126 1.499701 2.575724 2.918283 3.500176 19 H 3.212735 2.128844 3.313769 3.693116 4.127749 20 H 3.221032 2.130550 3.316766 3.701190 4.136093 21 C 2.918282 2.575724 1.499700 2.502125 4.004121 22 H 3.701431 3.316977 2.130567 3.221178 4.762580 23 H 3.692870 3.313557 2.128827 3.212585 4.753669 6 7 8 9 10 6 H 0.000000 7 C 4.438587 0.000000 8 H 5.167399 1.067311 0.000000 9 C 4.050125 1.345457 2.244995 0.000000 10 H 4.426761 2.244995 2.899276 1.067311 0.000000 11 H 2.491336 4.644650 5.239111 3.849604 3.591066 12 H 4.302096 3.849767 3.591255 4.644754 5.239171 13 O 4.276653 1.403467 2.064873 2.260457 3.321123 14 C 3.648751 2.288855 3.259520 2.288855 3.259521 15 H 4.576280 3.014269 3.922757 3.014270 3.922760 16 H 2.845670 2.972368 3.871174 2.972367 3.871172 17 O 3.545431 2.260457 3.321122 1.403467 2.064873 18 C 4.004122 3.648627 3.483611 3.922805 4.075391 19 H 4.753963 4.705592 4.418995 5.019511 5.109405 20 H 4.762292 3.187852 2.764050 3.636129 3.772496 21 C 3.500175 3.922984 4.075601 3.648766 3.483720 22 H 4.136219 3.636703 3.773073 3.188367 2.764474 23 H 4.127619 5.019734 5.109672 4.705832 4.419293 11 12 13 14 15 11 H 0.000000 12 H 5.019242 0.000000 13 O 5.199372 3.914228 0.000000 14 C 4.774450 4.774600 1.458426 0.000000 15 H 5.736523 5.736694 2.082378 1.096779 0.000000 16 H 4.473348 4.473468 2.083539 1.098381 1.869179 17 O 3.914030 5.199477 2.333740 1.458426 2.082377 18 C 3.542665 2.192146 4.363317 4.979430 6.041306 19 H 4.205142 2.508607 5.391789 6.052604 7.116164 20 H 4.204891 2.503791 4.114745 4.955437 5.941195 21 C 2.192146 3.542666 4.758234 4.979543 6.041421 22 H 2.503681 4.205131 4.716175 4.955924 5.941690 23 H 2.508720 4.204903 5.862439 6.052679 7.116255 16 17 18 19 20 16 H 0.000000 17 O 2.083540 0.000000 18 C 4.847108 4.758078 0.000000 19 H 5.855763 5.862318 1.110952 0.000000 20 H 5.055393 4.715627 1.109926 1.768184 0.000000 21 C 4.847191 4.363414 1.543056 2.176109 2.177327 22 H 5.055821 4.115189 2.177321 2.878445 2.273934 23 H 5.855746 5.391930 2.176114 2.269032 2.878673 21 22 23 21 C 0.000000 22 H 1.109923 0.000000 23 H 1.110955 1.768183 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412849 0.7781965 0.7548859 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2168466149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561425815998E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137378 -0.000000023 0.000068493 2 6 0.000131729 -0.000000237 0.000063384 3 6 0.000131314 0.000000264 0.000063145 4 6 0.000136939 0.000000049 0.000068167 5 1 0.000012331 -0.000000005 0.000006086 6 1 0.000012223 0.000000017 0.000006028 7 6 -0.000194182 -0.000000251 -0.000100136 8 1 -0.000021153 0.000001355 -0.000008855 9 6 -0.000194124 0.000000215 -0.000100094 10 1 -0.000021141 -0.000001349 -0.000008855 11 1 0.000011383 -0.000000071 0.000005576 12 1 0.000011472 0.000000085 0.000005635 13 8 -0.000169105 0.000004470 -0.000077555 14 6 -0.000077356 -0.000000012 -0.000024634 15 1 0.000000398 0.000000001 0.000004503 16 1 -0.000003871 -0.000000005 -0.000011418 17 8 -0.000168973 -0.000004500 -0.000077482 18 6 0.000113940 -0.000000325 0.000050777 19 1 0.000008990 0.000000019 0.000002522 20 1 0.000008804 0.000000241 0.000005308 21 6 0.000114784 0.000000268 0.000051401 22 1 0.000009047 -0.000000117 0.000005232 23 1 0.000009172 -0.000000090 0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194182 RMS 0.000065330 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011391088 at pt 288 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34556 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882650 -0.730917 1.560213 2 6 0 1.557953 -1.420954 0.629349 3 6 0 1.557860 1.420964 0.629257 4 6 0 0.882539 0.730942 1.560120 5 1 0 0.309860 -1.225337 2.341614 6 1 0 0.309564 1.225375 2.341377 7 6 0 -1.188356 -0.672757 -1.403139 8 1 0 -0.733287 -1.449656 -1.976311 9 6 0 -1.188325 0.672707 -1.403150 10 1 0 -0.733211 1.449574 -1.976330 11 1 0 1.561565 2.509627 0.612138 12 1 0 1.561817 -2.509619 0.612364 13 8 0 -2.002138 -1.166865 -0.371990 14 6 0 -2.506960 0.000019 0.342567 15 1 0 -3.601555 0.000042 0.273454 16 1 0 -2.075299 0.000020 1.352592 17 8 0 -2.002088 1.166869 -0.372013 18 6 0 2.359673 -0.771530 -0.459025 19 1 0 3.407026 -1.134740 -0.386176 20 1 0 1.985790 -1.136750 -1.438219 21 6 0 2.359901 0.771522 -0.458869 22 1 0 1.986640 1.137041 -1.438183 23 1 0 3.407324 1.134417 -0.385399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127875 3.390070 2.183053 0.000000 6 H 2.183053 3.390070 2.127875 1.087716 2.450712 7 C 3.615785 3.497572 4.006994 3.878128 4.071015 8 H 3.954092 3.469880 4.503199 4.457830 4.447803 9 C 3.878224 4.007057 3.497442 3.615638 4.457621 10 H 4.457878 4.503212 3.469713 3.953929 5.185343 11 H 3.443965 3.930620 1.088803 2.126844 4.302070 12 H 2.126844 1.088804 3.930621 3.443965 2.491402 13 O 3.499351 3.706951 4.513639 3.956776 3.565445 14 C 3.675103 4.315660 4.315557 3.674967 3.664991 15 H 4.722092 5.363433 5.363318 4.721951 4.591079 16 H 3.053987 3.967716 3.967637 3.053870 2.858084 17 O 3.956868 4.513695 3.706796 3.499178 4.293195 18 C 2.502113 1.499688 2.575712 2.918269 3.500179 19 H 3.213094 2.128915 3.313931 3.693490 4.128133 20 H 3.220592 2.130412 3.316547 3.700739 4.135665 21 C 2.918268 2.575712 1.499688 2.502111 4.004100 22 H 3.701140 3.316896 2.130440 3.220835 4.762277 23 H 3.693082 3.313580 2.128886 3.212846 4.753875 6 7 8 9 10 6 H 0.000000 7 C 4.457361 0.000000 8 H 5.185148 1.067326 0.000000 9 C 4.070700 1.345464 2.244993 0.000000 10 H 4.447498 2.244993 2.899230 1.067326 0.000000 11 H 2.491400 4.663794 5.257598 3.872668 3.617993 12 H 4.302069 3.872952 3.618323 4.663987 5.257727 13 O 4.292917 1.403443 2.064897 2.260444 3.321119 14 C 3.664634 2.288850 3.259551 2.288851 3.259552 15 H 4.590708 3.014491 3.923013 3.014492 3.923018 16 H 2.857755 2.972096 3.870937 2.972095 3.870934 17 O 3.565059 2.260444 3.321119 1.403442 2.064898 18 C 4.004102 3.672821 3.511184 3.945311 4.098956 19 H 4.754362 4.729183 4.446336 5.041662 5.133111 20 H 4.761797 3.208071 2.789415 3.653815 3.790989 21 C 3.500177 3.945594 4.099278 3.673056 3.511379 22 H 4.135875 3.654750 3.791911 3.208930 2.790137 23 H 4.127917 5.042018 5.133527 4.729586 4.446844 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 O 5.213931 3.933664 0.000000 14 C 4.787869 4.788112 1.458443 0.000000 15 H 5.750698 5.750971 2.082404 1.096775 0.000000 16 H 4.480310 4.480495 2.083544 1.098400 1.869224 17 O 3.933342 5.214113 2.333734 1.458444 2.082404 18 C 3.542648 2.192122 4.380554 4.992189 6.055418 19 H 4.205207 2.508420 5.409278 6.065804 7.130432 20 H 4.204758 2.503880 4.128113 4.964700 5.953196 21 C 2.192123 3.542649 4.774126 4.992379 6.055612 22 H 2.503696 4.205157 4.728118 4.965514 5.954023 23 H 2.508607 4.204810 5.878636 6.065934 7.130588 16 17 18 19 20 16 H 0.000000 17 O 2.083545 0.000000 18 C 4.852445 4.773879 0.000000 19 H 5.862327 5.878446 1.110935 0.000000 20 H 5.057007 4.727222 1.109952 1.768251 0.000000 21 C 4.852588 4.380730 1.543053 2.176141 2.177289 22 H 5.057726 4.128869 2.177280 2.878403 2.273791 23 H 5.862306 5.409527 2.176150 2.269157 2.878782 21 22 23 21 C 0.000000 22 H 1.109948 0.000000 23 H 1.110939 1.768250 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388599 0.7713101 0.7488553 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7280044419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561796115526E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110673 0.000000000 0.000054815 2 6 0.000107260 -0.000000261 0.000051429 3 6 0.000106551 0.000000302 0.000051023 4 6 0.000109924 0.000000044 0.000054259 5 1 0.000009835 -0.000000022 0.000004804 6 1 0.000009652 0.000000042 0.000004705 7 6 -0.000162261 -0.000000291 -0.000081781 8 1 -0.000018250 0.000001515 -0.000006733 9 6 -0.000162174 0.000000239 -0.000081714 10 1 -0.000018230 -0.000001502 -0.000006733 11 1 0.000009169 -0.000000046 0.000004466 12 1 0.000009319 0.000000072 0.000004566 13 8 -0.000135753 0.000004750 -0.000063078 14 6 -0.000060082 -0.000000022 -0.000019616 15 1 0.000002130 0.000000001 0.000003884 16 1 -0.000003458 -0.000000008 -0.000010769 17 8 -0.000135548 -0.000004801 -0.000062961 18 6 0.000094538 -0.000000267 0.000042418 19 1 0.000007436 -0.000000015 0.000002264 20 1 0.000007561 0.000000237 0.000004353 21 6 0.000095984 0.000000163 0.000043483 22 1 0.000007975 -0.000000026 0.000004222 23 1 0.000007750 -0.000000107 0.000002692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162261 RMS 0.000053385 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014363903 at pt 385 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60344 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636810 -0.698343 1.451522 2 6 0 1.016023 -1.352769 0.274172 3 6 0 1.016035 1.352774 0.274158 4 6 0 0.636810 0.698361 1.451503 5 1 0 0.187097 -1.251928 2.270537 6 1 0 0.187091 1.251964 2.270504 7 6 0 -0.571947 -0.706723 -0.948463 8 1 0 -0.271984 -1.407632 -1.706344 9 6 0 -0.571923 0.706691 -0.948475 10 1 0 -0.271938 1.407559 -1.706386 11 1 0 0.872556 2.429020 0.184771 12 1 0 0.872573 -2.429020 0.184804 13 8 0 -1.711319 -1.163839 -0.248626 14 6 0 -2.365296 0.000019 0.323567 15 1 0 -3.410864 0.000023 -0.009093 16 1 0 -2.199664 0.000034 1.408882 17 8 0 -1.711302 1.163846 -0.248669 18 6 0 2.119588 -0.771398 -0.578348 19 1 0 3.090862 -1.137787 -0.183472 20 1 0 2.060097 -1.156580 -1.613387 21 6 0 2.119615 0.771383 -0.578336 22 1 0 2.060176 1.156585 -1.613369 23 1 0 3.090886 1.137735 -0.183415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399367 0.000000 3 C 2.395220 2.705543 0.000000 4 C 1.396705 2.395214 1.399360 0.000000 5 H 1.086041 2.163969 3.384840 2.162565 0.000000 6 H 2.162563 3.384835 2.163957 1.086041 2.503892 7 C 2.687209 2.105674 2.873677 3.032358 3.351919 8 H 3.361713 2.363137 3.633349 3.902962 4.006318 9 C 3.032349 2.873641 2.105675 2.687192 3.843740 10 H 3.902952 3.633300 2.363141 3.361703 4.806195 11 H 3.382401 3.785566 1.089442 2.157630 4.285984 12 H 2.157637 1.089440 3.785568 3.382399 2.491126 13 O 2.936136 2.783416 3.747679 3.445567 3.155618 14 C 3.282168 3.642224 3.642222 3.282158 3.445689 15 H 4.359447 4.637630 4.637629 4.359436 4.439529 16 H 2.921495 3.668553 3.668545 2.921482 2.829573 17 O 3.445580 3.747668 2.783417 2.936135 3.973195 18 C 2.514824 1.510841 2.541004 2.911893 3.475857 19 H 2.981390 2.135559 3.273718 3.473753 3.803557 20 H 3.410190 2.165978 3.309040 3.854881 4.313014 21 C 2.911894 2.541005 1.510844 2.514814 3.993056 22 H 3.854904 3.309067 2.165982 3.410188 4.939037 23 H 3.473715 3.273691 2.135561 2.981358 4.490475 6 7 8 9 10 6 H 0.000000 7 C 3.843741 0.000000 8 H 4.806196 1.075004 0.000000 9 C 3.351902 1.413414 2.265985 0.000000 10 H 4.006317 2.265975 2.815192 1.075006 0.000000 11 H 2.491106 3.633689 4.427888 2.517377 2.435103 12 H 4.285985 2.517387 2.435094 3.633671 4.427849 13 O 3.973169 1.413115 2.063022 2.299324 3.287700 14 C 3.445665 2.309468 3.237896 2.309471 3.237904 15 H 4.439504 3.072679 3.835977 3.072686 3.835989 16 H 2.829544 2.950600 3.924551 2.950598 3.924557 17 O 3.155612 2.299320 3.287697 1.413118 2.063032 18 C 3.993056 2.717634 2.719704 3.092891 3.426328 19 H 4.490523 3.766590 3.701444 4.171729 4.484026 20 H 4.939013 2.751755 2.347397 3.292631 3.467254 21 C 3.475845 3.092944 3.426406 2.717640 2.719696 22 H 4.313005 3.292733 3.467395 2.751806 2.347424 23 H 3.803524 4.171771 4.484095 3.766602 3.701464 11 12 13 14 15 11 H 0.000000 12 H 4.858040 0.000000 13 O 4.446671 2.909473 0.000000 14 C 4.050061 4.050096 1.452465 0.000000 15 H 4.928012 4.928049 2.073742 1.097213 0.000000 16 H 4.103286 4.103328 2.083366 1.097881 1.864848 17 O 2.909443 4.446683 2.327685 1.452465 2.073739 18 C 3.518539 2.210239 3.865045 4.639258 5.612935 19 H 4.216468 2.593013 4.802693 5.596548 6.602837 20 H 4.183319 2.502561 4.010761 4.967254 5.817466 21 C 2.210260 3.518533 4.304631 4.639273 5.612952 22 H 2.502567 4.183346 4.633688 4.967310 5.817526 23 H 2.593061 4.216425 5.325661 5.596548 6.602842 16 17 18 19 20 16 H 0.000000 17 O 2.083370 0.000000 18 C 4.816651 4.304599 0.000000 19 H 5.640912 5.325650 1.110649 0.000000 20 H 5.349526 4.633604 1.105989 1.762807 0.000000 21 C 4.816657 3.865053 1.542781 2.178111 2.189044 22 H 5.349565 4.010798 2.189044 2.893279 2.313164 23 H 5.640894 4.802702 2.178114 2.275523 2.893307 21 22 23 21 C 0.000000 22 H 1.105987 0.000000 23 H 1.110650 1.762807 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574909 1.0844194 0.9967871 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3003186775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= -0.012765 0.000000 -0.007453 Rot= 0.999999 0.000001 0.001651 -0.000001 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736612746277E-02 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 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 -0.001370818 0.005098679 0.003340628 2 6 -0.010128875 0.002750123 -0.011298028 3 6 -0.010127736 -0.002750675 -0.011305295 4 6 -0.001372748 -0.005100244 0.003349259 5 1 0.000798603 -0.000160494 0.000279868 6 1 0.000798210 0.000160251 0.000280670 7 6 0.010700469 -0.007292763 0.009117787 8 1 -0.001154238 0.000728337 -0.000909863 9 6 0.010696748 0.007292651 0.009113513 10 1 -0.001155012 -0.000727883 -0.000908498 11 1 -0.000012190 -0.000075620 0.000063806 12 1 -0.000014300 0.000074592 0.000064572 13 8 -0.000023625 0.000482823 -0.000692203 14 6 0.000659907 0.000000146 -0.000319766 15 1 0.000062958 -0.000000048 -0.000045607 16 1 0.000008251 0.000000187 -0.000017387 17 8 -0.000022086 -0.000482202 -0.000691859 18 6 0.000691319 -0.000109672 0.000135656 19 1 -0.000087884 -0.000050286 0.000177447 20 1 0.000226170 0.000029624 -0.000024403 21 6 0.000689440 0.000111933 0.000137210 22 1 0.000225869 -0.000029506 -0.000024771 23 1 -0.000088432 0.000050047 0.000177265 ------------------------------------------------------------------- Cartesian Forces: Max 0.011305295 RMS 0.003929511 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 = 0.000015025 at pt 46 Maximum DWI gradient std dev = 0.025779652 at pt 33 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635265 -0.692474 1.455295 2 6 0 1.004078 -1.349464 0.261088 3 6 0 1.004089 1.349466 0.261071 4 6 0 0.635264 0.692492 1.455281 5 1 0 0.198176 -1.254641 2.275078 6 1 0 0.198168 1.254673 2.275050 7 6 0 -0.559495 -0.714886 -0.937620 8 1 0 -0.287447 -1.399878 -1.721929 9 6 0 -0.559475 0.714853 -0.937635 10 1 0 -0.287407 1.399813 -1.721965 11 1 0 0.872717 2.428533 0.185854 12 1 0 0.872717 -2.428534 0.185893 13 8 0 -1.711386 -1.163426 -0.249227 14 6 0 -2.364493 0.000019 0.323186 15 1 0 -3.410043 0.000022 -0.009725 16 1 0 -2.199555 0.000036 1.408640 17 8 0 -1.711368 1.163433 -0.249270 18 6 0 2.120456 -0.771528 -0.578166 19 1 0 3.089838 -1.138519 -0.181133 20 1 0 2.063245 -1.156069 -1.613916 21 6 0 2.120481 0.771514 -0.578154 22 1 0 2.063321 1.156074 -1.613899 23 1 0 3.089859 1.138467 -0.181077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412016 0.000000 3 C 2.394102 2.698931 0.000000 4 C 1.384966 2.394098 1.412015 0.000000 5 H 1.085874 2.171318 3.389262 2.157415 0.000000 6 H 2.157414 3.389258 2.171315 1.085874 2.509314 7 C 2.674695 2.069867 2.853630 3.022273 3.344672 8 H 3.383278 2.367052 3.627568 3.914597 4.029018 9 C 3.022265 2.853601 2.069870 2.674687 3.843757 10 H 3.914584 3.627527 2.367050 3.383270 4.822682 11 H 3.377654 3.781029 1.089633 2.163716 4.287847 12 H 2.163716 1.089633 3.781031 3.377652 2.489523 13 O 2.938360 2.769255 3.734814 3.443333 3.166522 14 C 3.280208 3.629356 3.629354 3.280198 3.457069 15 H 4.357792 4.623734 4.623732 4.357782 4.451264 16 H 2.918552 3.660777 3.660767 2.918539 2.841486 17 O 3.443344 3.734804 2.769253 2.938360 3.983186 18 C 2.519326 1.511509 2.539529 2.912740 3.474127 19 H 2.983585 2.142534 3.276577 3.472086 3.795808 20 H 3.416739 2.162147 3.303800 3.856978 4.314218 21 C 2.912738 2.539534 1.511508 2.519320 3.992679 22 H 3.856997 3.303830 2.162148 3.416741 4.941098 23 H 3.472044 3.276553 2.142534 2.983555 4.485699 6 7 8 9 10 6 H 0.000000 7 C 3.843757 0.000000 8 H 4.822687 1.076273 0.000000 9 C 3.344664 1.429738 2.271828 0.000000 10 H 4.029017 2.271823 2.799691 1.076273 0.000000 11 H 2.489519 3.632424 4.431968 2.500020 2.458439 12 H 4.287845 2.500020 2.458434 3.632405 4.431935 13 O 3.983162 1.414895 2.062125 2.308406 3.281291 14 C 3.457045 2.314895 3.233624 2.314897 3.233628 15 H 4.451240 3.081835 3.826482 3.081840 3.826491 16 H 2.841453 2.950567 3.926369 2.950565 3.926369 17 O 3.166519 2.308402 3.281287 1.414896 2.062128 18 C 3.992684 2.704543 2.738798 3.085543 3.438139 19 H 4.485751 3.750915 3.721346 4.162302 4.497007 20 H 4.941078 2.744227 2.365769 3.291863 3.474157 21 C 3.474119 3.085591 3.438209 2.704552 2.738793 22 H 4.314214 3.291960 3.474287 2.744279 2.365799 23 H 3.795780 4.162338 4.497068 3.750929 3.721366 11 12 13 14 15 11 H 0.000000 12 H 4.857066 0.000000 13 O 4.446240 2.909882 0.000000 14 C 4.049205 4.049227 1.451830 0.000000 15 H 4.927265 4.927289 2.072778 1.097272 0.000000 16 H 4.102640 4.102671 2.083381 1.097914 1.864683 17 O 2.909863 4.446244 2.326860 1.451830 2.072777 18 C 3.518660 2.210499 3.865850 4.639233 5.612917 19 H 4.215941 2.591230 4.801771 5.594669 6.601068 20 H 4.184005 2.505162 4.013760 4.969282 5.819524 21 C 2.210506 3.518663 4.305275 4.639246 5.612932 22 H 2.505155 4.184041 4.635819 4.969335 5.819582 23 H 2.591260 4.215908 5.324970 5.594667 6.601072 16 17 18 19 20 16 H 0.000000 17 O 2.083383 0.000000 18 C 4.817178 4.305244 0.000000 19 H 5.639269 5.324960 1.109963 0.000000 20 H 5.351998 4.635737 1.106311 1.762688 0.000000 21 C 4.817182 3.865855 1.543042 2.178417 2.188985 22 H 5.352035 4.013794 2.188985 2.893391 2.312143 23 H 5.639249 4.801776 2.178418 2.276986 2.893417 21 22 23 21 C 0.000000 22 H 1.106310 0.000000 23 H 1.109963 1.762689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604853 1.0870397 0.9989790 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4153471643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= -0.000037 0.000000 -0.000188 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111989804897E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 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 -0.002608304 0.008976417 0.006241946 2 6 -0.021194489 0.005906897 -0.022586978 3 6 -0.021194863 -0.005908801 -0.022587844 4 6 -0.002608534 -0.008975974 0.006244237 5 1 0.001689781 -0.000392362 0.000633864 6 1 0.001689799 0.000392255 0.000634150 7 6 0.021898237 -0.014008436 0.018814208 8 1 -0.002284627 0.001352962 -0.001989007 9 6 0.021895614 0.014008986 0.018811682 10 1 -0.002284837 -0.001352544 -0.001988912 11 1 0.000001686 -0.000135062 0.000148666 12 1 0.000001155 0.000134964 0.000148833 13 8 -0.000052141 0.000991685 -0.001417818 14 6 0.001488852 0.000000133 -0.000688782 15 1 0.000130652 -0.000000019 -0.000097173 16 1 0.000018572 0.000000075 -0.000032427 17 8 -0.000051757 -0.000991308 -0.001417258 18 6 0.001431165 -0.000198849 0.000263483 19 1 -0.000188977 -0.000129723 0.000379861 20 1 0.000491042 0.000086718 -0.000078975 21 6 0.001430179 0.000198912 0.000263405 22 1 0.000490887 -0.000086730 -0.000078981 23 1 -0.000189093 0.000129803 0.000379819 ------------------------------------------------------------------- Cartesian Forces: Max 0.022587844 RMS 0.007934014 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 = 0.000013084 at pt 13 Maximum DWI gradient std dev = 0.010876109 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51571 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633784 -0.687448 1.458840 2 6 0 0.991766 -1.346055 0.248067 3 6 0 0.991777 1.346056 0.248050 4 6 0 0.633783 0.687466 1.458827 5 1 0 0.209913 -1.257578 2.279701 6 1 0 0.209905 1.257610 2.279675 7 6 0 -0.546866 -0.722848 -0.926694 8 1 0 -0.302636 -1.391267 -1.736279 9 6 0 -0.546848 0.722815 -0.926710 10 1 0 -0.302596 1.391204 -1.736314 11 1 0 0.872757 2.427834 0.186815 12 1 0 0.872755 -2.427835 0.186855 13 8 0 -1.711394 -1.162987 -0.249837 14 6 0 -2.363597 0.000019 0.322786 15 1 0 -3.409122 0.000022 -0.010417 16 1 0 -2.199419 0.000036 1.408413 17 8 0 -1.711376 1.162994 -0.249879 18 6 0 2.121255 -0.771632 -0.578010 19 1 0 3.088459 -1.139489 -0.178421 20 1 0 2.066677 -1.155439 -1.614491 21 6 0 2.121280 0.771617 -0.577998 22 1 0 2.066752 1.155444 -1.614473 23 1 0 3.088480 1.139437 -0.178365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424038 0.000000 3 C 2.393598 2.692111 0.000000 4 C 1.374914 2.393595 1.424037 0.000000 5 H 1.085600 2.178682 3.393792 2.153298 0.000000 6 H 2.153298 3.393789 2.178680 1.085600 2.515188 7 C 2.661946 2.033676 2.833339 3.012246 3.337607 8 H 3.403091 2.369631 3.620222 3.925138 4.050762 9 C 3.012238 2.833312 2.033681 2.661940 3.843919 10 H 3.925125 3.620184 2.369629 3.403084 4.838087 11 H 3.373445 3.776262 1.090027 2.168871 4.289731 12 H 2.168871 1.090027 3.776264 3.373444 2.487743 13 O 2.940335 2.754722 3.721602 3.441448 3.177881 14 C 3.278341 3.616069 3.616067 3.278332 3.469008 15 H 4.356193 4.609398 4.609396 4.356184 4.463588 16 H 2.915856 3.652673 3.652663 2.915842 2.854053 17 O 3.441458 3.721593 2.754720 2.940336 3.993657 18 C 2.523572 1.512651 2.538247 2.913802 3.472158 19 H 2.985028 2.149578 3.279616 3.470415 3.787127 20 H 3.423092 2.158910 3.298779 3.859374 4.315406 21 C 2.913799 2.538252 1.512650 2.523566 3.992167 22 H 3.859391 3.298811 2.158911 3.423095 4.943189 23 H 3.470372 3.279593 2.149577 2.984998 4.480392 6 7 8 9 10 6 H 0.000000 7 C 3.843919 0.000000 8 H 4.838092 1.077897 0.000000 9 C 3.337602 1.445663 2.276924 0.000000 10 H 4.050762 2.276920 2.782471 1.077897 0.000000 11 H 2.487742 3.630706 4.434565 2.482399 2.480823 12 H 4.289728 2.482398 2.480819 3.630688 4.434534 13 O 3.993634 1.417033 2.060636 2.317450 3.273869 14 C 3.468986 2.320398 3.228466 2.320400 3.228470 15 H 4.463564 3.091054 3.816352 3.091058 3.816361 16 H 2.854020 2.950630 3.927162 2.950627 3.927161 17 O 3.177879 2.317447 3.273864 1.417034 2.060638 18 C 3.992173 2.691251 2.756951 3.077943 3.448852 19 H 4.480445 3.734848 3.740299 4.152537 4.508957 20 H 4.943170 2.736934 2.384133 3.291108 3.480472 21 C 3.472151 3.077989 3.448920 2.691261 2.756947 22 H 4.315404 3.291204 3.480599 2.736986 2.384164 23 H 3.787099 4.152571 4.509016 3.734863 3.740319 11 12 13 14 15 11 H 0.000000 12 H 4.855669 0.000000 13 O 4.445503 2.910045 0.000000 14 C 4.048056 4.048077 1.451155 0.000000 15 H 4.926222 4.926244 2.071761 1.097336 0.000000 16 H 4.101801 4.101831 2.083407 1.097971 1.864527 17 O 2.910028 4.445506 2.325982 1.451155 2.071760 18 C 3.518563 2.210607 3.866530 4.639049 5.612725 19 H 4.215272 2.588940 4.800441 5.592370 6.598884 20 H 4.184494 2.507845 4.016983 4.971464 5.821728 21 C 2.210611 3.518567 4.305783 4.639062 5.612740 22 H 2.507836 4.184531 4.638075 4.971517 5.821786 23 H 2.588967 4.215241 5.324007 5.592367 6.598887 16 17 18 19 20 16 H 0.000000 17 O 2.083409 0.000000 18 C 4.817631 4.305753 0.000000 19 H 5.637216 5.323997 1.109267 0.000000 20 H 5.354684 4.637993 1.106607 1.762552 0.000000 21 C 4.817635 3.866534 1.543249 2.178858 2.188800 22 H 5.354720 4.017017 2.188800 2.893587 2.310883 23 H 5.637196 4.800446 2.178859 2.278926 2.893613 21 22 23 21 C 0.000000 22 H 1.106606 0.000000 23 H 1.109267 1.762552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635101 1.0897583 1.0012010 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5416421140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173227175861E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.67D-09 NDo= 72 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 -0.003406359 0.010452089 0.007910467 2 6 -0.030320856 0.008574968 -0.030989101 3 6 -0.030321179 -0.008576905 -0.030989410 4 6 -0.003406370 -0.010451611 0.007912034 5 1 0.002460740 -0.000604723 0.000906553 6 1 0.002460827 0.000604670 0.000906784 7 6 0.030725602 -0.018562295 0.026390990 8 1 -0.003036851 0.001939364 -0.002580769 9 6 0.030723265 0.018563278 0.026388626 10 1 -0.003037028 -0.001939072 -0.002580694 11 1 -0.000031684 -0.000206784 0.000163518 12 1 -0.000031969 0.000206721 0.000163606 13 8 0.000148963 0.001448982 -0.001981705 14 6 0.002323226 0.000000070 -0.001007096 15 1 0.000198631 -0.000000019 -0.000147333 16 1 0.000030897 0.000000058 -0.000045035 17 8 0.000149117 -0.001448638 -0.001981211 18 6 0.001777835 -0.000215014 0.000292246 19 1 -0.000339728 -0.000227179 0.000612724 20 1 0.000748014 0.000140758 -0.000125005 21 6 0.001776899 0.000214805 0.000292125 22 1 0.000747851 -0.000140783 -0.000124989 23 1 -0.000339845 0.000227263 0.000612674 ------------------------------------------------------------------- Cartesian Forces: Max 0.030989410 RMS 0.010983964 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 = 0.000017666 at pt 28 Maximum DWI gradient std dev = 0.006645905 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77355 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632410 -0.683395 1.461980 2 6 0 0.978940 -1.342404 0.235200 3 6 0 0.978952 1.342404 0.235183 4 6 0 0.632409 0.683413 1.461968 5 1 0 0.222363 -1.260764 2.284327 6 1 0 0.222356 1.260797 2.284302 7 6 0 -0.533998 -0.730365 -0.915583 8 1 0 -0.317112 -1.381850 -1.748996 9 6 0 -0.533980 0.730333 -0.915600 10 1 0 -0.317073 1.381788 -1.749031 11 1 0 0.872408 2.426818 0.187413 12 1 0 0.872405 -2.426819 0.187453 13 8 0 -1.711296 -1.162518 -0.250458 14 6 0 -2.362571 0.000019 0.322356 15 1 0 -3.408076 0.000022 -0.011181 16 1 0 -2.199247 0.000036 1.408183 17 8 0 -1.711278 1.162526 -0.250500 18 6 0 2.121926 -0.771705 -0.577906 19 1 0 3.086532 -1.140741 -0.175092 20 1 0 2.070573 -1.154720 -1.615123 21 6 0 2.121950 0.771690 -0.577894 22 1 0 2.070647 1.154724 -1.615106 23 1 0 3.086552 1.140691 -0.175037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435049 0.000000 3 C 2.393530 2.684808 0.000000 4 C 1.366808 2.393528 1.435048 0.000000 5 H 1.085241 2.185862 3.398221 2.150404 0.000000 6 H 2.150404 3.398219 2.185861 1.085241 2.521561 7 C 2.648683 1.996967 2.812410 3.002003 3.330590 8 H 3.420497 2.370304 3.610860 3.934107 4.071043 9 C 3.001996 2.812385 1.996972 2.648678 3.843964 10 H 3.934094 3.610824 2.370303 3.420492 4.852016 11 H 3.369799 3.771030 1.090681 2.172913 4.291605 12 H 2.172912 1.090682 3.771031 3.369797 2.485783 13 O 2.941932 2.739634 3.707818 3.439887 3.189643 14 C 3.276539 3.602137 3.602134 3.276530 3.481492 15 H 4.354629 4.594423 4.594420 4.354620 4.476497 16 H 2.913461 3.644024 3.644013 2.913447 2.867306 17 O 3.439896 3.707810 2.739631 2.941932 4.004579 18 C 2.527369 1.514350 2.537117 2.914981 3.469855 19 H 2.985278 2.156606 3.282717 3.468462 3.777117 20 H 3.429143 2.156521 3.294070 3.862064 4.316577 21 C 2.914977 2.537122 1.514349 2.527363 3.991443 22 H 3.862081 3.294102 2.156523 3.429147 4.945333 23 H 3.468419 3.282694 2.156606 2.985248 4.474264 6 7 8 9 10 6 H 0.000000 7 C 3.843964 0.000000 8 H 4.852021 1.079839 0.000000 9 C 3.330587 1.460697 2.280986 0.000000 10 H 4.071044 2.280983 2.763639 1.079839 0.000000 11 H 2.485783 3.627999 4.435154 2.464270 2.501353 12 H 4.291602 2.464268 2.501349 3.627982 4.435124 13 O 4.004556 1.419570 2.058512 2.326235 3.265437 14 C 3.481470 2.325861 3.222416 2.325862 3.222420 15 H 4.476475 3.100279 3.805737 3.100283 3.805746 16 H 2.867274 2.950666 3.926809 2.950664 3.926809 17 O 3.189642 2.326232 3.265431 1.419570 2.058514 18 C 3.991449 2.677623 2.773559 3.069852 3.458002 19 H 4.474317 3.718195 3.757671 4.142147 4.519399 20 H 4.945315 2.730059 2.402196 3.290357 3.486066 21 C 3.469849 3.069897 3.458069 2.677634 2.773556 22 H 4.316574 3.290451 3.486191 2.730110 2.402228 23 H 3.777088 4.142179 4.519457 3.718210 3.757692 11 12 13 14 15 11 H 0.000000 12 H 4.853637 0.000000 13 O 4.444164 2.909593 0.000000 14 C 4.046313 4.046333 1.450437 0.000000 15 H 4.924563 4.924585 2.070705 1.097419 0.000000 16 H 4.100563 4.100592 2.083440 1.098042 1.864366 17 O 2.909577 4.444167 2.325044 1.450437 2.070703 18 C 3.518175 2.210539 3.866981 4.638614 5.612278 19 H 4.214407 2.586077 4.798469 5.589410 6.596070 20 H 4.184751 2.510602 4.020560 4.973932 5.824230 21 C 2.210542 3.518179 4.306060 4.638626 5.612292 22 H 2.510592 4.184789 4.640578 4.973984 5.824287 23 H 2.586102 4.214377 5.322575 5.589407 6.596072 16 17 18 19 20 16 H 0.000000 17 O 2.083441 0.000000 18 C 4.817953 4.306030 0.000000 19 H 5.634501 5.322566 1.108563 0.000000 20 H 5.357724 4.640497 1.106868 1.762401 0.000000 21 C 4.817956 3.866985 1.543395 2.179464 2.188502 22 H 5.357759 4.020593 2.188502 2.893929 2.309444 23 H 5.634479 4.798473 2.179464 2.281432 2.893954 21 22 23 21 C 0.000000 22 H 1.106867 0.000000 23 H 1.108563 1.762402 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668211 1.0926744 1.0035274 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6912494727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250395494850E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003724771 0.009910822 0.008213455 2 6 -0.037033745 0.010710145 -0.036075912 3 6 -0.037033962 -0.010712041 -0.036076092 4 6 -0.003724680 -0.009910422 0.008214745 5 1 0.003053562 -0.000770660 0.001065121 6 1 0.003053681 0.000770632 0.001065319 7 6 0.036731877 -0.020584166 0.031574163 8 1 -0.003346357 0.002415391 -0.002669690 9 6 0.036729752 0.020585404 0.031571979 10 1 -0.003346528 -0.002415139 -0.002669646 11 1 -0.000140015 -0.000308853 0.000091031 12 1 -0.000140180 0.000308793 0.000091091 13 8 0.000624615 0.001818606 -0.002363726 14 6 0.003112394 0.000000031 -0.001268856 15 1 0.000263986 -0.000000021 -0.000190401 16 1 0.000045336 0.000000047 -0.000055203 17 8 0.000624589 -0.001818286 -0.002363280 18 6 0.001672258 -0.000167524 0.000204105 19 1 -0.000536609 -0.000331262 0.000875057 20 1 0.000990202 0.000179416 -0.000156143 21 6 0.001671307 0.000167193 0.000203998 22 1 0.000990025 -0.000179449 -0.000156111 23 1 -0.000536736 0.000331344 0.000874997 ------------------------------------------------------------------- Cartesian Forces: Max 0.037033962 RMS 0.012957466 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 = 0.000015459 at pt 45 Maximum DWI gradient std dev = 0.004612351 at pt 35 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03138 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631147 -0.680216 1.464684 2 6 0 0.965627 -1.338510 0.222517 3 6 0 0.965638 1.338510 0.222499 4 6 0 0.631146 0.680234 1.464672 5 1 0 0.235489 -1.264167 2.288863 6 1 0 0.235482 1.264199 2.288838 7 6 0 -0.520938 -0.737377 -0.904299 8 1 0 -0.330499 -1.371770 -1.759835 9 6 0 -0.520921 0.737346 -0.904317 10 1 0 -0.330460 1.371708 -1.759870 11 1 0 0.871532 2.425449 0.187517 12 1 0 0.871528 -2.425451 0.187557 13 8 0 -1.711059 -1.162020 -0.251087 14 6 0 -2.361401 0.000019 0.321893 15 1 0 -3.406891 0.000022 -0.012019 16 1 0 -2.199033 0.000037 1.407944 17 8 0 -1.711041 1.162027 -0.251129 18 6 0 2.122423 -0.771747 -0.577859 19 1 0 3.083966 -1.142267 -0.171040 20 1 0 2.074977 -1.153962 -1.615786 21 6 0 2.122447 0.771733 -0.577847 22 1 0 2.075051 1.153967 -1.615769 23 1 0 3.083986 1.142216 -0.170985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445063 0.000000 3 C 2.393776 2.677021 0.000000 4 C 1.360450 2.393775 1.445062 0.000000 5 H 1.084811 2.192810 3.402485 2.148612 0.000000 6 H 2.148612 3.402484 2.192809 1.084811 2.528366 7 C 2.634890 1.959834 2.790859 2.991479 3.323548 8 H 3.435190 2.368705 3.599338 3.941183 4.089483 9 C 2.991472 2.790834 1.959840 2.634887 3.843775 10 H 3.941171 3.599303 2.368704 3.435185 4.864193 11 H 3.366615 3.765298 1.091566 2.175933 4.293422 12 H 2.175932 1.091566 3.765300 3.366614 2.483669 13 O 2.943116 2.723985 3.693459 3.438554 3.201691 14 C 3.274757 3.587569 3.587566 3.274748 3.494420 15 H 4.353060 4.578820 4.578817 4.353051 4.489896 16 H 2.911337 3.634834 3.634823 2.911323 2.881167 17 O 3.438564 3.693451 2.723983 2.943117 4.015838 18 C 2.530664 1.516574 2.536121 2.916177 3.467144 19 H 2.984193 2.163507 3.285794 3.466034 3.765608 20 H 3.434876 2.155011 3.289733 3.864990 4.317655 21 C 2.916172 2.536127 1.516574 2.530658 3.990429 22 H 3.865006 3.289765 2.155013 3.434879 4.947474 23 H 3.465991 3.285772 2.163506 2.984162 4.467154 6 7 8 9 10 6 H 0.000000 7 C 3.843775 0.000000 8 H 4.864198 1.081971 0.000000 9 C 3.323546 1.474723 2.283974 0.000000 10 H 4.089485 2.283971 2.743478 1.081971 0.000000 11 H 2.483670 3.624156 4.433501 2.445551 2.519419 12 H 4.293420 2.445548 2.519414 3.624140 4.433471 13 O 4.015816 1.422461 2.055787 2.334679 3.256110 14 C 3.494399 2.331224 3.215580 2.331224 3.215585 15 H 4.489874 3.109445 3.794847 3.109448 3.794856 16 H 2.881136 2.950636 3.925315 2.950633 3.925314 17 O 3.201691 2.334676 3.256104 1.422461 2.055788 18 C 3.990436 2.663663 2.788174 3.061242 3.465283 19 H 4.467208 3.700938 3.772998 4.131083 4.527998 20 H 4.947458 2.723698 2.419608 3.289669 3.490831 21 C 3.467138 3.061285 3.465348 2.663674 2.788172 22 H 4.317652 3.289761 3.490955 2.723748 2.419640 23 H 3.765579 4.131114 4.528054 3.700953 3.773019 11 12 13 14 15 11 H 0.000000 12 H 4.850901 0.000000 13 O 4.442081 2.908337 0.000000 14 C 4.043838 4.043857 1.449685 0.000000 15 H 4.922136 4.922157 2.069624 1.097519 0.000000 16 H 4.098834 4.098863 2.083478 1.098122 1.864194 17 O 2.908321 4.442084 2.324047 1.449684 2.069623 18 C 3.517470 2.210280 3.867127 4.637871 5.611517 19 H 4.213315 2.582642 4.795734 5.585680 6.592522 20 H 4.184778 2.513368 4.024492 4.976718 5.827060 21 C 2.210282 3.517474 4.306035 4.637884 5.611531 22 H 2.513357 4.184816 4.643358 4.976769 5.827117 23 H 2.582666 4.213286 5.320562 5.585677 6.592524 16 17 18 19 20 16 H 0.000000 17 O 2.083479 0.000000 18 C 4.818095 4.306005 0.000000 19 H 5.630997 5.320553 1.107859 0.000000 20 H 5.361140 4.643277 1.107083 1.762239 0.000000 21 C 4.818098 3.867131 1.543480 2.180231 2.188121 22 H 5.361174 4.024524 2.188121 2.894450 2.307929 23 H 5.630975 4.795738 2.180231 2.284483 2.894475 21 22 23 21 C 0.000000 22 H 1.107082 0.000000 23 H 1.107860 1.762240 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705022 1.0958192 1.0059853 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8689016317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337324730262E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003719404 0.008410408 0.007612096 2 6 -0.041694121 0.012342443 -0.038686584 3 6 -0.041694284 -0.012344284 -0.038686727 4 6 -0.003719238 -0.008410093 0.007613194 5 1 0.003491084 -0.000890374 0.001127509 6 1 0.003491220 0.000890359 0.001127683 7 6 0.040437429 -0.020812692 0.034867646 8 1 -0.003308402 0.002754659 -0.002430061 9 6 0.040435503 0.020814112 0.034865670 10 1 -0.003308578 -0.002754432 -0.002430037 11 1 -0.000302991 -0.000422709 -0.000042389 12 1 -0.000303082 0.000422650 -0.000042343 13 8 0.001314038 0.002105165 -0.002597215 14 6 0.003836671 0.000000003 -0.001477441 15 1 0.000324626 -0.000000024 -0.000226253 16 1 0.000061810 0.000000039 -0.000063507 17 8 0.001313861 -0.002104863 -0.002596805 18 6 0.001220794 -0.000088317 0.000055439 19 1 -0.000757676 -0.000427643 0.001148506 20 1 0.001209462 0.000197600 -0.000171103 21 6 0.001219820 0.000087910 0.000055347 22 1 0.001209272 -0.000197640 -0.000171057 23 1 -0.000757813 0.000427725 0.001148432 ------------------------------------------------------------------- Cartesian Forces: Max 0.041694284 RMS 0.014121046 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 = 0.000011433 at pt 45 Maximum DWI gradient std dev = 0.003375478 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28921 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629994 -0.677769 1.466947 2 6 0 0.951875 -1.334397 0.210031 3 6 0 0.951886 1.334396 0.210014 4 6 0 0.629993 0.677787 1.466935 5 1 0 0.249269 -1.267747 2.293226 6 1 0 0.249263 1.267779 2.293202 7 6 0 -0.507748 -0.743866 -0.892864 8 1 0 -0.342504 -1.361193 -1.768704 9 6 0 -0.507731 0.743835 -0.892882 10 1 0 -0.342466 1.361132 -1.768739 11 1 0 0.870027 2.423724 0.187047 12 1 0 0.870022 -2.423726 0.187087 13 8 0 -1.710652 -1.161491 -0.251721 14 6 0 -2.360080 0.000019 0.321398 15 1 0 -3.405556 0.000022 -0.012932 16 1 0 -2.198764 0.000037 1.407692 17 8 0 -1.710634 1.161499 -0.251763 18 6 0 2.122708 -0.771760 -0.577864 19 1 0 3.080701 -1.144040 -0.166192 20 1 0 2.079905 -1.153219 -1.616442 21 6 0 2.122731 0.771746 -0.577852 22 1 0 2.079977 1.153224 -1.616425 23 1 0 3.080720 1.143990 -0.166137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454168 0.000000 3 C 2.394223 2.668793 0.000000 4 C 1.355556 2.394222 1.454167 0.000000 5 H 1.084325 2.199499 3.406551 2.147745 0.000000 6 H 2.147745 3.406550 2.199498 1.084326 2.535526 7 C 2.620598 1.922395 2.768762 2.980638 3.316428 8 H 3.447065 2.364641 3.585661 3.946207 4.105873 9 C 2.980632 2.768739 1.922401 2.620595 3.843279 10 H 3.946195 3.585628 2.364640 3.447060 4.874496 11 H 3.363780 3.759083 1.092641 2.178079 4.295147 12 H 2.178078 1.092641 3.759084 3.363779 2.481419 13 O 2.943880 2.707797 3.678554 3.437345 3.213929 14 C 3.272953 3.572410 3.572406 3.272944 3.507711 15 H 4.351448 4.562629 4.562626 4.351439 4.503703 16 H 2.909433 3.625139 3.625127 2.909420 2.895568 17 O 3.437355 3.678546 2.707794 2.943881 4.027335 18 C 2.533433 1.519272 2.535246 2.917292 3.463947 19 H 2.981697 2.170179 3.288773 3.462965 3.752471 20 H 3.440288 2.154364 3.285817 3.868080 4.318547 21 C 2.917287 2.535252 1.519272 2.533427 3.989045 22 H 3.868096 3.285850 2.154365 3.440291 4.949541 23 H 3.462921 3.288751 2.170179 2.981666 4.458929 6 7 8 9 10 6 H 0.000000 7 C 3.843279 0.000000 8 H 4.874501 1.084202 0.000000 9 C 3.316428 1.487701 2.285936 0.000000 10 H 4.105876 2.285934 2.722325 1.084202 0.000000 11 H 2.481421 3.619129 4.429536 2.426210 2.534627 12 H 4.295145 2.426206 2.534623 3.619114 4.429508 13 O 4.027313 1.425641 2.052547 2.342728 3.246060 14 C 3.507691 2.336435 3.208120 2.336436 3.208125 15 H 4.503683 3.118484 3.783904 3.118486 3.783913 16 H 2.895537 2.950506 3.922772 2.950503 3.922772 17 O 3.213929 2.342725 3.246053 1.425641 2.052548 18 C 3.989052 2.649396 2.800499 3.052126 3.470518 19 H 4.458983 3.683090 3.785964 4.119344 4.534547 20 H 4.949525 2.717919 2.436082 3.289105 3.494716 21 C 3.463941 3.052169 3.470582 2.649407 2.800498 22 H 4.318544 3.289196 3.494838 2.717968 2.436116 23 H 3.752442 4.119373 4.534602 3.683106 3.785986 11 12 13 14 15 11 H 0.000000 12 H 4.847451 0.000000 13 O 4.439165 2.906144 0.000000 14 C 4.040543 4.040562 1.448906 0.000000 15 H 4.918834 4.918855 2.068534 1.097632 0.000000 16 H 4.096549 4.096578 2.083519 1.098207 1.864006 17 O 2.906128 4.439169 2.322990 1.448905 2.068532 18 C 3.516450 2.209833 3.866899 4.636777 5.610391 19 H 4.211982 2.578663 4.792148 5.581103 6.588163 20 H 4.184603 2.516093 4.028753 4.979824 5.830222 21 C 2.209835 3.516455 4.305647 4.636789 5.610406 22 H 2.516081 4.184641 4.646417 4.979874 5.830278 23 H 2.578687 4.211953 5.317877 5.581099 6.588164 16 17 18 19 20 16 H 0.000000 17 O 2.083520 0.000000 18 C 4.818010 4.305618 0.000000 19 H 5.626613 5.317868 1.107166 0.000000 20 H 5.364923 4.646338 1.107243 1.762073 0.000000 21 C 4.818013 3.866903 1.543506 2.181147 2.187691 22 H 5.364956 4.028785 2.187692 2.895175 2.306443 23 H 5.626590 4.792151 2.181148 2.288029 2.895200 21 22 23 21 C 0.000000 22 H 1.107242 0.000000 23 H 1.107166 1.762074 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745971 1.0992100 1.0085927 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0774618345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429624853364E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003531034 0.006710061 0.006543460 2 6 -0.044685082 0.013483382 -0.039617249 3 6 -0.044685240 -0.013485157 -0.039617407 4 6 -0.003530808 -0.006709831 0.006544404 5 1 0.003806535 -0.000969367 0.001118068 6 1 0.003806678 0.000969359 0.001118222 7 6 0.042370387 -0.019978156 0.036736063 8 1 -0.003034580 0.002960922 -0.002019341 9 6 0.042368651 0.019979712 0.036734316 10 1 -0.003034761 -0.002960709 -0.002019329 11 1 -0.000494958 -0.000529865 -0.000206420 12 1 -0.000495005 0.000529805 -0.000206383 13 8 0.002147532 0.002320997 -0.002718125 14 6 0.004486362 -0.000000021 -0.001636441 15 1 0.000380171 -0.000000026 -0.000256039 16 1 0.000080304 0.000000032 -0.000070230 17 8 0.002147234 -0.002320711 -0.002717749 18 6 0.000535418 -0.000000799 -0.000100831 19 1 -0.000984108 -0.000506955 0.001415460 20 1 0.001398171 0.000194786 -0.000169485 21 6 0.000534419 0.000000341 -0.000100911 22 1 0.001397968 -0.000194832 -0.000169428 23 1 -0.000984252 0.000507034 0.001415375 ------------------------------------------------------------------- Cartesian Forces: Max 0.044685240 RMS 0.014710728 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 = 0.000008363 at pt 45 Maximum DWI gradient std dev = 0.002543729 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54704 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628944 -0.675901 1.468785 2 6 0 0.937741 -1.330099 0.197750 3 6 0 0.937753 1.330098 0.197732 4 6 0 0.628943 0.675920 1.468774 5 1 0 0.263703 -1.271469 2.297350 6 1 0 0.263697 1.271501 2.297327 7 6 0 -0.494495 -0.749840 -0.881305 8 1 0 -0.352935 -1.350285 -1.775647 9 6 0 -0.494479 0.749809 -0.881324 10 1 0 -0.352898 1.350226 -1.775682 11 1 0 0.867828 2.421666 0.185966 12 1 0 0.867823 -2.421668 0.186007 13 8 0 -1.710051 -1.160932 -0.252358 14 6 0 -2.358601 0.000019 0.320872 15 1 0 -3.404057 0.000022 -0.013923 16 1 0 -2.198430 0.000037 1.407424 17 8 0 -1.710033 1.160940 -0.252400 18 6 0 2.122748 -0.771747 -0.577915 19 1 0 3.076691 -1.146026 -0.160503 20 1 0 2.085350 -1.152540 -1.617052 21 6 0 2.122772 0.771732 -0.577903 22 1 0 2.085422 1.152544 -1.617035 23 1 0 3.076710 1.145976 -0.160449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462485 0.000000 3 C 2.394780 2.660197 0.000000 4 C 1.351821 2.394780 1.462484 0.000000 5 H 1.083799 2.205920 3.410409 2.147618 0.000000 6 H 2.147618 3.410408 2.205920 1.083799 2.542971 7 C 2.605860 1.884771 2.746233 2.969474 3.309200 8 H 3.456186 2.358082 3.569952 3.949159 4.120164 9 C 2.969468 2.746211 1.884777 2.605858 3.842444 10 H 3.949148 3.569919 2.358082 3.456182 4.882936 11 H 3.361192 3.752435 1.093869 2.179517 4.296761 12 H 2.179516 1.093869 3.752436 3.361192 2.479050 13 O 2.944229 2.691100 3.663151 3.436162 3.226287 14 C 3.271084 3.556718 3.556714 3.271076 3.521310 15 H 4.349757 4.545904 4.545900 4.349749 4.517868 16 H 2.907697 3.614989 3.614977 2.907683 2.910463 17 O 3.436171 3.663143 2.691097 2.944230 4.038994 18 C 2.535670 1.522385 2.534481 2.918241 3.460191 19 H 2.977762 2.176542 3.291592 3.459118 3.737603 20 H 3.445388 2.154540 3.282364 3.871267 4.319153 21 C 2.918235 2.534488 1.522384 2.535664 3.987215 22 H 3.871282 3.282397 2.154542 3.445391 4.951455 23 H 3.459075 3.291571 2.176541 2.977731 4.449474 6 7 8 9 10 6 H 0.000000 7 C 3.842444 0.000000 8 H 4.882941 1.086472 0.000000 9 C 3.309201 1.499649 2.286973 0.000000 10 H 4.120168 2.286971 2.700511 1.086472 0.000000 11 H 2.479052 3.612954 4.423325 2.406261 2.546805 12 H 4.296760 2.406257 2.546801 3.612940 4.423298 13 O 4.038973 1.429037 2.048909 2.350350 3.235474 14 C 3.521290 2.341454 3.200220 2.341455 3.200225 15 H 4.517849 3.127330 3.773108 3.127332 3.773117 16 H 2.910433 2.950252 3.919332 2.950250 3.919332 17 O 3.226289 2.350348 3.235467 1.429037 2.048910 18 C 3.987223 2.634860 2.810387 3.042543 3.473649 19 H 4.449528 3.664681 3.796412 4.106949 4.538960 20 H 4.951440 2.712765 2.451426 3.288730 3.497721 21 C 3.460184 3.042584 3.473711 2.634871 2.810386 22 H 4.319150 3.288820 3.497842 2.712813 2.451460 23 H 3.737574 4.106976 4.539014 3.664696 3.796434 11 12 13 14 15 11 H 0.000000 12 H 4.843335 0.000000 13 O 4.435380 2.902939 0.000000 14 C 4.036386 4.036406 1.448108 0.000000 15 H 4.914602 4.914623 2.067443 1.097755 0.000000 16 H 4.093676 4.093706 2.083564 1.098294 1.863804 17 O 2.902923 4.435383 2.321872 1.448108 2.067442 18 C 3.515142 2.209220 3.866238 4.635291 5.608858 19 H 4.210409 2.574185 4.787646 5.575620 6.582933 20 H 4.184278 2.518746 4.033302 4.983236 5.833696 21 C 2.209222 3.515147 4.304846 4.635303 5.608872 22 H 2.518734 4.184316 4.649745 4.983285 5.833751 23 H 2.574208 4.210380 5.314447 5.575615 6.582934 16 17 18 19 20 16 H 0.000000 17 O 2.083565 0.000000 18 C 4.817655 4.304817 0.000000 19 H 5.621277 5.314439 1.106492 0.000000 20 H 5.369047 4.649666 1.107343 1.761912 0.000000 21 C 4.817657 3.866242 1.543479 2.182196 2.187248 22 H 5.369079 4.033333 2.187249 2.896121 2.305083 23 H 5.621255 4.787649 2.182196 2.292002 2.896146 21 22 23 21 C 0.000000 22 H 1.107342 0.000000 23 H 1.106492 1.761913 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791160 1.1028554 1.0113606 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3182341198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524167982512E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003243406 0.005165755 0.005281807 2 6 -0.046268849 0.014143821 -0.039362065 3 6 -0.046269043 -0.014145526 -0.039362268 4 6 -0.003243137 -0.005165603 0.005282619 5 1 0.004025150 -0.001013564 0.001056765 6 1 0.004025297 0.001013560 0.001056902 7 6 0.042889606 -0.018546704 0.037474580 8 1 -0.002617427 0.003050207 -0.001545934 9 6 0.042888073 0.018548366 0.037473078 10 1 -0.002617611 -0.003050007 -0.001545928 11 1 -0.000695344 -0.000617838 -0.000376935 12 1 -0.000695362 0.000617777 -0.000376903 13 8 0.003064302 0.002474307 -0.002753120 14 6 0.005058143 -0.000000040 -0.001750333 15 1 0.000430652 -0.000000028 -0.000280897 16 1 0.000100726 0.000000026 -0.000075668 17 8 0.003063900 -0.002474036 -0.002752771 18 6 -0.000295714 0.000081670 -0.000232229 19 1 -0.001202722 -0.000564405 0.001662820 20 1 0.001551296 0.000173280 -0.000152001 21 6 -0.000296738 -0.000082167 -0.000232304 22 1 0.001551082 -0.000173335 -0.000151934 23 1 -0.001202874 0.000564483 0.001662721 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269043 RMS 0.014867251 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 = 0.000006539 at pt 45 Maximum DWI gradient std dev = 0.002017604 at pt 47 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80488 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627991 -0.674478 1.470223 2 6 0 0.923284 -1.325660 0.185674 3 6 0 0.923295 1.325658 0.185656 4 6 0 0.627991 0.674496 1.470212 5 1 0 0.278819 -1.275309 2.301186 6 1 0 0.278814 1.275341 2.301164 7 6 0 -0.481243 -0.755325 -0.869650 8 1 0 -0.361698 -1.339180 -1.780798 9 6 0 -0.481227 0.755295 -0.869670 10 1 0 -0.361662 1.339122 -1.780833 11 1 0 0.864893 2.419317 0.184270 12 1 0 0.864889 -2.419320 0.184311 13 8 0 -1.709230 -1.160344 -0.252995 14 6 0 -2.356953 0.000019 0.320317 15 1 0 -3.402378 0.000022 -0.015001 16 1 0 -2.198017 0.000037 1.407138 17 8 0 -1.709212 1.160352 -0.253037 18 6 0 2.122516 -0.771709 -0.578001 19 1 0 3.071900 -1.148186 -0.153938 20 1 0 2.091303 -1.151968 -1.617577 21 6 0 2.122539 0.771694 -0.577989 22 1 0 2.091374 1.151972 -1.617559 23 1 0 3.071918 1.148136 -0.153883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470137 0.000000 3 C 2.395383 2.651317 0.000000 4 C 1.348974 2.395383 1.470136 0.000000 5 H 1.083245 2.212072 3.414066 2.148064 0.000000 6 H 2.148064 3.414066 2.212072 1.083245 2.550650 7 C 2.590742 1.847075 2.723396 2.957996 3.301861 8 H 3.462723 2.349122 3.552395 3.950120 4.132425 9 C 2.957991 2.723375 1.847081 2.590741 3.841269 10 H 3.950109 3.552364 2.349122 3.462720 4.889616 11 H 3.358774 3.745432 1.095219 2.180406 4.298265 12 H 2.180405 1.095219 3.745433 3.358774 2.476571 13 O 2.944172 2.673927 3.647301 3.434921 3.238734 14 C 3.269116 3.540552 3.540548 3.269108 3.535194 15 H 4.347956 4.528692 4.528689 4.347948 4.532373 16 H 2.906075 3.604436 3.604424 2.906061 2.925841 17 O 3.434930 3.647294 2.673924 2.944174 4.050774 18 C 2.537377 1.525850 2.533821 2.918954 3.455800 19 H 2.972371 2.182518 3.294196 3.454378 3.720900 20 H 3.450187 2.155493 3.279409 3.874493 4.319377 21 C 2.918948 2.533829 1.525849 2.537371 3.984869 22 H 3.874507 3.279442 2.155495 3.450189 4.953142 23 H 3.454334 3.294176 2.182517 2.972339 4.438677 6 7 8 9 10 6 H 0.000000 7 C 3.841269 0.000000 8 H 4.889621 1.088746 0.000000 9 C 3.301863 1.510619 2.287196 0.000000 10 H 4.132430 2.287194 2.678302 1.088746 0.000000 11 H 2.476572 3.605715 4.415011 2.385749 2.555952 12 H 4.298264 2.385746 2.555948 3.605701 4.414986 13 O 4.050754 1.432569 2.044995 2.357530 3.224524 14 C 3.535176 2.346242 3.192049 2.346243 3.192054 15 H 4.532354 3.135922 3.762610 3.135924 3.762619 16 H 2.925811 2.949855 3.915163 2.949853 3.915163 17 O 3.238736 2.357527 3.224517 1.432569 2.044996 18 C 3.984877 2.620093 2.817812 3.032539 3.474702 19 H 4.438731 3.645738 3.804306 4.093925 4.541237 20 H 4.953128 2.708267 2.465543 3.288606 3.499888 21 C 3.455793 3.032579 3.474763 2.620104 2.817812 22 H 4.319373 3.288694 3.500008 2.708315 2.465577 23 H 3.720870 4.093951 4.541290 3.645753 3.804328 11 12 13 14 15 11 H 0.000000 12 H 4.838637 0.000000 13 O 4.430720 2.898679 0.000000 14 C 4.031353 4.031372 1.447299 0.000000 15 H 4.909410 4.909430 2.066360 1.097885 0.000000 16 H 4.090200 4.090230 2.083612 1.098381 1.863590 17 O 2.898663 4.430724 2.320696 1.447299 2.066359 18 C 3.513591 2.208476 3.865093 4.633377 5.606870 19 H 4.208603 2.569259 4.782171 5.569177 6.576774 20 H 4.183875 2.521323 4.038094 4.986932 5.837453 21 C 2.208478 3.513596 4.303585 4.633388 5.606884 22 H 2.521310 4.183913 4.653325 4.986980 5.837508 23 H 2.569282 4.208574 5.310205 5.569172 6.576775 16 17 18 19 20 16 H 0.000000 17 O 2.083613 0.000000 18 C 4.816988 4.303557 0.000000 19 H 5.614926 5.310197 1.105845 0.000000 20 H 5.373479 4.653247 1.107379 1.761767 0.000000 21 C 4.816989 3.865096 1.543403 2.183356 2.186823 22 H 5.373511 4.038124 2.186824 2.897299 2.303941 23 H 5.614902 4.782174 2.183357 2.296322 2.897324 21 22 23 21 C 0.000000 22 H 1.107379 0.000000 23 H 1.105845 1.761768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840450 1.1067597 1.0142965 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5915788427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618525992138E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002898519 0.003889499 0.003980832 2 6 -0.046595923 0.014330610 -0.038182196 3 6 -0.046596188 -0.014332239 -0.038182464 4 6 -0.002898220 -0.003889419 0.003981528 5 1 0.004162708 -0.001028024 0.000958881 6 1 0.004162854 0.001028020 0.000959000 7 6 0.042207209 -0.016775541 0.037240562 8 1 -0.002127742 0.003041575 -0.001078826 9 6 0.042205890 0.016777284 0.037239316 10 1 -0.002127926 -0.003041388 -0.001078820 11 1 -0.000888433 -0.000678588 -0.000536486 12 1 -0.000888433 0.000678527 -0.000536458 13 8 0.004011567 0.002568371 -0.002719884 14 6 0.005550738 -0.000000054 -0.001823534 15 1 0.000475994 -0.000000029 -0.000301555 16 1 0.000122866 0.000000021 -0.000080017 17 8 0.004011075 -0.002568112 -0.002719560 18 6 -0.001205523 0.000152107 -0.000320955 19 1 -0.001404036 -0.000597890 0.001880924 20 1 0.001665517 0.000136500 -0.000120071 21 6 -0.001206574 -0.000152634 -0.000321033 22 1 0.001665296 -0.000136562 -0.000119999 23 1 -0.001404194 0.000597967 0.001880814 ------------------------------------------------------------------- Cartesian Forces: Max 0.046596188 RMS 0.014662250 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= -0.0010638533 Current lowest Hessian eigenvalue = 0.0005782210 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685944 at pt 47 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06272 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627132 -0.673387 1.471286 2 6 0 0.908552 -1.321125 0.173805 3 6 0 0.908563 1.321123 0.173787 4 6 0 0.627132 0.673406 1.471275 5 1 0 0.294688 -1.279252 2.304703 6 1 0 0.294684 1.279284 2.304681 7 6 0 -0.468054 -0.760347 -0.857929 8 1 0 -0.368775 -1.327964 -1.784345 9 6 0 -0.468039 0.760318 -0.857949 10 1 0 -0.368739 1.327906 -1.784380 11 1 0 0.861188 2.416731 0.181969 12 1 0 0.861184 -2.416734 0.182010 13 8 0 -1.708163 -1.159726 -0.253634 14 6 0 -2.355121 0.000019 0.319731 15 1 0 -3.400498 0.000022 -0.016176 16 1 0 -2.197506 0.000037 1.406831 17 8 0 -1.708145 1.159734 -0.253675 18 6 0 2.121982 -0.771651 -0.578109 19 1 0 3.066279 -1.150481 -0.146448 20 1 0 2.097759 -1.151547 -1.617974 21 6 0 2.122005 0.771636 -0.578097 22 1 0 2.097829 1.151550 -1.617955 23 1 0 3.066297 1.150432 -0.146394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477233 0.000000 3 C 2.395992 2.642248 0.000000 4 C 1.346794 2.395993 1.477232 0.000000 5 H 1.082670 2.217951 3.417542 2.148952 0.000000 6 H 2.148952 3.417542 2.217951 1.082670 2.558536 7 C 2.575313 1.809417 2.700376 2.946230 3.294432 8 H 3.466905 2.337939 3.533204 3.949224 4.142809 9 C 2.946225 2.700356 1.809424 2.575313 3.839787 10 H 3.949214 3.533175 2.337940 3.466903 4.894691 11 H 3.356479 3.738165 1.096663 2.180889 4.299676 12 H 2.180887 1.096663 3.738166 3.356479 2.473986 13 O 2.943718 2.656304 3.631054 3.433553 3.251274 14 C 3.267015 3.523957 3.523953 3.267007 3.549386 15 H 4.346012 4.511034 4.511031 4.346005 4.547243 16 H 2.904520 3.593524 3.593512 2.904506 2.941732 17 O 3.433562 3.631048 2.656301 2.943720 4.062671 18 C 2.538553 1.529611 2.533266 2.919374 3.450691 19 H 2.965488 2.188028 3.296531 3.448628 3.702221 20 H 3.454693 2.157183 3.276993 3.877712 4.319116 21 C 2.919367 2.533273 1.529610 2.538547 3.981929 22 H 3.877726 3.277027 2.157185 3.454695 4.954529 23 H 3.448584 3.296511 2.188028 2.965457 4.426404 6 7 8 9 10 6 H 0.000000 7 C 3.839787 0.000000 8 H 4.894696 1.091004 0.000000 9 C 3.294435 1.520665 2.286697 0.000000 10 H 4.142814 2.286695 2.655870 1.091004 0.000000 11 H 2.473988 3.597513 4.404764 2.364737 2.562185 12 H 4.299675 2.364734 2.562181 3.597500 4.404739 13 O 4.062652 1.436157 2.040917 2.364249 3.213340 14 C 3.549367 2.350758 3.183747 2.350758 3.183752 15 H 4.547225 3.144191 3.752507 3.144193 3.752516 16 H 2.941703 2.949293 3.910428 2.949290 3.910428 17 O 3.251277 2.364247 3.213332 1.436157 2.040918 18 C 3.981938 2.605132 2.822828 3.022159 3.473747 19 H 4.426458 3.626282 3.809698 4.080292 4.541429 20 H 4.954516 2.704459 2.478425 3.288796 3.501284 21 C 3.450684 3.022198 3.473807 2.605143 2.822829 22 H 4.319111 3.288882 3.501401 2.704505 2.478459 23 H 3.702190 4.080318 4.541480 3.626296 3.809720 11 12 13 14 15 11 H 0.000000 12 H 4.833466 0.000000 13 O 4.425197 2.893337 0.000000 14 C 4.025434 4.025454 1.446482 0.000000 15 H 4.903235 4.903256 2.065284 1.098019 0.000000 16 H 4.086111 4.086141 2.083662 1.098467 1.863368 17 O 2.893321 4.425201 2.319460 1.446482 2.065283 18 C 3.511852 2.207644 3.863405 4.630987 5.604376 19 H 4.206577 2.563928 4.775654 5.561704 6.569614 20 H 4.183480 2.523838 4.043084 4.990885 5.841462 21 C 2.207646 3.511856 4.301816 4.630998 5.604389 22 H 2.523825 4.183518 4.657139 4.990933 5.841516 23 H 2.563950 4.206548 5.305073 5.561699 6.569614 16 17 18 19 20 16 H 0.000000 17 O 2.083663 0.000000 18 C 4.815959 4.301788 0.000000 19 H 5.607477 5.305066 1.105233 0.000000 20 H 5.378186 4.657063 1.107351 1.761653 0.000000 21 C 4.815961 3.863408 1.543286 2.184607 2.186450 22 H 5.378217 4.043114 2.186451 2.898720 2.303097 23 H 5.607453 4.775656 2.184607 2.300913 2.898744 21 22 23 21 C 0.000000 22 H 1.107351 0.000000 23 H 1.105233 1.761653 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893573 1.1109291 1.0174082 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8975313298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710600693329E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002513675 0.002880836 0.002725823 2 6 -0.045732234 0.014041094 -0.036194816 3 6 -0.045732605 -0.014042641 -0.036195168 4 6 -0.002513359 -0.002880821 0.002726409 5 1 0.004227357 -0.001016376 0.000836166 6 1 0.004227501 0.001016372 0.000836267 7 6 0.040430865 -0.014793433 0.036095849 8 1 -0.001618307 0.002952880 -0.000660205 9 6 0.040429772 0.014795230 0.036094865 10 1 -0.001618486 -0.002952703 -0.000660194 11 1 -0.001061890 -0.000706667 -0.000672663 12 1 -0.001061879 0.000706606 -0.000672639 13 8 0.004940750 0.002602527 -0.002629285 14 6 0.005961523 -0.000000067 -0.001859201 15 1 0.000515795 -0.000000030 -0.000318222 16 1 0.000146447 0.000000016 -0.000083391 17 8 0.004940184 -0.002602276 -0.002628985 18 6 -0.002141259 0.000206653 -0.000356623 19 1 -0.001580085 -0.000606462 0.002061823 20 1 0.001738197 0.000088050 -0.000075437 21 6 -0.002142336 -0.000207204 -0.000356711 22 1 0.001737972 -0.000088121 -0.000075364 23 1 -0.001580248 0.000606538 0.002061702 ------------------------------------------------------------------- Cartesian Forces: Max 0.045732605 RMS 0.014124976 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487400 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32057 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626366 -0.672545 1.471994 2 6 0 0.893587 -1.316547 0.162151 3 6 0 0.893598 1.316544 0.162133 4 6 0 0.626366 0.672564 1.471983 5 1 0 0.311442 -1.283299 2.307878 6 1 0 0.311438 1.283330 2.307856 7 6 0 -0.454990 -0.764927 -0.846174 8 1 0 -0.374199 -1.316669 -1.786504 9 6 0 -0.454975 0.764898 -0.846194 10 1 0 -0.374165 1.316611 -1.786538 11 1 0 0.856671 2.413971 0.179078 12 1 0 0.856666 -2.413974 0.179119 13 8 0 -1.706819 -1.159078 -0.254274 14 6 0 -2.353077 0.000019 0.319110 15 1 0 -3.398380 0.000022 -0.017467 16 1 0 -2.196874 0.000037 1.406498 17 8 0 -1.706802 1.159086 -0.254315 18 6 0 2.121112 -0.771574 -0.578224 19 1 0 3.059758 -1.152874 -0.137959 20 1 0 2.104730 -1.151316 -1.618195 21 6 0 2.121134 0.771559 -0.578212 22 1 0 2.104799 1.151320 -1.618177 23 1 0 3.059775 1.152825 -0.137906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483857 0.000000 3 C 2.396586 2.633090 0.000000 4 C 1.345109 2.396587 1.483857 0.000000 5 H 1.082081 2.223543 3.420864 2.150185 0.000000 6 H 2.150185 3.420864 2.223543 1.082081 2.566629 7 C 2.559642 1.771910 2.677292 2.934206 3.286970 8 H 3.468981 2.324766 3.512592 3.946633 4.151527 9 C 2.934202 2.677273 1.771916 2.559643 3.838056 10 H 3.946624 3.512564 2.324767 3.468980 4.898350 11 H 3.354289 3.730739 1.098179 2.181088 4.301031 12 H 2.181086 1.098179 3.730739 3.354289 2.471298 13 O 2.942867 2.638241 3.614452 3.432000 3.263959 14 C 3.264746 3.506966 3.506961 3.264738 3.563953 15 H 4.343895 4.492950 4.492946 4.343887 4.562556 16 H 2.902988 3.582281 3.582269 2.902975 2.958223 17 O 3.432009 3.614446 2.638238 2.942869 4.074725 18 C 2.539185 1.533612 2.532815 2.919443 3.444757 19 H 2.957035 2.192978 3.298534 3.441734 3.681355 20 H 3.458908 2.159584 3.275170 3.880889 4.318258 21 C 2.919436 2.532823 1.533611 2.539179 3.978308 22 H 3.880902 3.275205 2.159586 3.458910 4.955542 23 H 3.441690 3.298515 2.192978 2.957004 4.412470 6 7 8 9 10 6 H 0.000000 7 C 3.838057 0.000000 8 H 4.898355 1.093236 0.000000 9 C 3.286974 1.529826 2.285526 0.000000 10 H 4.151533 2.285524 2.633280 1.093236 0.000000 11 H 2.471300 3.588452 4.392747 2.343297 2.565697 12 H 4.301030 2.343294 2.565693 3.588440 4.392724 13 O 4.074706 1.439714 2.036772 2.370478 3.202006 14 C 3.563936 2.354945 3.175411 2.354945 3.175416 15 H 4.562539 3.152055 3.742838 3.152056 3.742847 16 H 2.958195 2.948535 3.905267 2.948533 3.905268 17 O 3.263962 2.370476 3.201998 1.439713 2.036773 18 C 3.978317 2.590008 2.825534 3.011441 3.470871 19 H 4.412524 3.606317 3.812688 4.066054 4.539603 20 H 4.955530 2.701385 2.490132 3.289370 3.501988 21 C 3.444749 3.011480 3.470930 2.590019 2.825536 22 H 4.318253 3.289455 3.502104 2.701430 2.490166 23 H 3.681323 4.066078 4.539654 3.606332 3.812710 11 12 13 14 15 11 H 0.000000 12 H 4.827945 0.000000 13 O 4.418818 2.886875 0.000000 14 C 4.018614 4.018633 1.445657 0.000000 15 H 4.896044 4.896064 2.064212 1.098154 0.000000 16 H 4.081393 4.081423 2.083714 1.098550 1.863141 17 O 2.886859 4.418822 2.318164 1.445657 2.064211 18 C 3.509988 2.206777 3.861108 4.628059 5.601303 19 H 4.204342 2.558227 4.768000 5.553095 6.561344 20 H 4.183194 2.526322 4.048240 4.995074 5.845693 21 C 2.206779 3.509993 4.299479 4.628069 5.601316 22 H 2.526309 4.183231 4.661180 4.995121 5.845746 23 H 2.558249 4.204313 5.298948 5.553089 6.561344 16 17 18 19 20 16 H 0.000000 17 O 2.083714 0.000000 18 C 4.814509 4.299452 0.000000 19 H 5.598815 5.298942 1.104663 0.000000 20 H 5.383138 4.661105 1.107255 1.761585 0.000000 21 C 4.814510 3.861111 1.543133 2.185927 2.186157 22 H 5.383168 4.048268 2.186158 2.900396 2.302636 23 H 5.598791 4.768002 2.185928 2.305699 2.900420 21 22 23 21 C 0.000000 22 H 1.107255 0.000000 23 H 1.104663 1.761586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950190 1.1153761 1.0207077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2362732557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798397884315E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002091748 0.002098452 0.001567324 2 6 -0.043682222 0.013261430 -0.033433168 3 6 -0.043682724 -0.013262887 -0.033433610 4 6 -0.002091428 -0.002098496 0.001567804 5 1 0.004221207 -0.000980323 0.000697968 6 1 0.004221346 0.000980317 0.000698052 7 6 0.037596752 -0.012655904 0.034037331 8 1 -0.001128046 0.002798491 -0.000315131 9 6 0.037595891 0.012657726 0.034036610 10 1 -0.001128213 -0.002798323 -0.000315112 11 1 -0.001205341 -0.000698157 -0.000776372 12 1 -0.001205325 0.000698095 -0.000776351 13 8 0.005803483 0.002572631 -0.002487150 14 6 0.006283680 -0.000000074 -0.001858358 15 1 0.000549141 -0.000000031 -0.000330520 16 1 0.000171228 0.000000012 -0.000085768 17 8 0.005802858 -0.002572386 -0.002486874 18 6 -0.003057900 0.000242420 -0.000331115 19 1 -0.001722995 -0.000589279 0.002197635 20 1 0.001766375 0.000031416 -0.000019776 21 6 -0.003059002 -0.000242989 -0.000331223 22 1 0.001766148 -0.000031497 -0.000019703 23 1 -0.001723165 0.000589354 0.002197506 ------------------------------------------------------------------- Cartesian Forces: Max 0.043682724 RMS 0.013259112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401559 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57842 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625702 -0.671888 1.472360 2 6 0 0.878419 -1.311985 0.150730 3 6 0 0.878430 1.311982 0.150712 4 6 0 0.625701 0.671907 1.472350 5 1 0 0.329299 -1.287460 2.310704 6 1 0 0.329295 1.287492 2.310682 7 6 0 -0.442126 -0.769070 -0.834424 8 1 0 -0.378038 -1.305270 -1.787505 9 6 0 -0.442111 0.769042 -0.834444 10 1 0 -0.378004 1.305214 -1.787540 11 1 0 0.851273 2.411109 0.175603 12 1 0 0.851269 -2.411113 0.175644 13 8 0 -1.705153 -1.158398 -0.254918 14 6 0 -2.350778 0.000019 0.318449 15 1 0 -3.395975 0.000021 -0.018898 16 1 0 -2.196084 0.000037 1.406132 17 8 0 -1.705136 1.158406 -0.254959 18 6 0 2.119852 -0.771483 -0.578325 19 1 0 3.052223 -1.155324 -0.128341 20 1 0 2.112256 -1.151324 -1.618183 21 6 0 2.119874 0.771467 -0.578313 22 1 0 2.112325 1.151327 -1.618164 23 1 0 3.052239 1.155275 -0.128288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490066 0.000000 3 C 2.397158 2.623967 0.000000 4 C 1.343796 2.397159 1.490065 0.000000 5 H 1.081482 2.228816 3.424063 2.151700 0.000000 6 H 2.151700 3.424064 2.228816 1.081482 2.574952 7 C 2.543807 1.734683 2.654268 2.921964 3.279581 8 H 3.469206 2.309867 3.490760 3.942509 4.158841 9 C 2.921960 2.654250 1.734689 2.543808 3.836174 10 H 3.942500 3.490733 2.309869 3.469205 4.900799 11 H 3.352214 3.723277 1.099745 2.181114 4.302386 12 H 2.181113 1.099745 3.723277 3.352214 2.468507 13 O 2.941609 2.619730 3.597529 3.430212 3.276898 14 C 3.262270 3.489585 3.489580 3.262262 3.579035 15 H 4.341566 4.474436 4.474432 4.341558 4.578462 16 H 2.901439 3.570715 3.570702 2.901425 2.975476 17 O 3.430221 3.597523 2.619727 2.941612 4.087030 18 C 2.539235 1.537798 2.532479 2.919097 3.437849 19 H 2.946856 2.197236 3.300127 3.433510 3.657966 20 H 3.462825 2.162688 3.274018 3.883994 4.316667 21 C 2.919090 2.532487 1.537797 2.539229 3.973885 22 H 3.884006 3.274052 2.162690 3.462826 4.956094 23 H 3.433465 3.300108 2.197235 2.946824 4.396594 6 7 8 9 10 6 H 0.000000 7 C 3.836174 0.000000 8 H 4.900804 1.095437 0.000000 9 C 3.279585 1.538112 2.283681 0.000000 10 H 4.158847 2.283680 2.610484 1.095437 0.000000 11 H 2.468509 3.578627 4.379095 2.321513 2.566721 12 H 4.302385 2.321510 2.566717 3.578616 4.379073 13 O 4.087011 1.443136 2.032641 2.376163 3.190554 14 C 3.579018 2.358722 3.167101 2.358722 3.167106 15 H 4.578445 3.159400 3.733591 3.159402 3.733600 16 H 2.975448 2.947539 3.899799 2.947536 3.899800 17 O 3.276902 2.376160 3.190546 1.443135 2.032643 18 C 3.973894 2.574747 2.826040 3.000411 3.466144 19 H 4.396649 3.585835 3.813397 4.051189 4.535817 20 H 4.956083 2.699122 2.500786 3.290417 3.502093 21 C 3.437841 3.000448 3.466201 2.574758 2.826041 22 H 4.316661 3.290500 3.502207 2.699167 2.500821 23 H 3.657934 4.051211 4.535866 3.585849 3.813419 11 12 13 14 15 11 H 0.000000 12 H 4.822222 0.000000 13 O 4.411581 2.879231 0.000000 14 C 4.010847 4.010867 1.444822 0.000000 15 H 4.887769 4.887790 2.063133 1.098289 0.000000 16 H 4.076010 4.076040 2.083763 1.098628 1.862913 17 O 2.879215 4.411585 2.316804 1.444822 2.063132 18 C 3.508075 2.205938 3.858104 4.624495 5.597546 19 H 4.201905 2.552178 4.759060 5.543181 6.551797 20 H 4.183142 2.528828 4.053536 4.999481 5.850121 21 C 2.205939 3.508080 4.296487 4.624506 5.597559 22 H 2.528814 4.183179 4.665448 4.999527 5.850172 23 H 2.552199 4.201876 5.291682 5.543175 6.551796 16 17 18 19 20 16 H 0.000000 17 O 2.083764 0.000000 18 C 4.812548 4.296460 0.000000 19 H 5.588756 5.291676 1.104144 0.000000 20 H 5.388312 4.665374 1.107087 1.761585 0.000000 21 C 4.812549 3.858106 1.542950 2.187297 2.185981 22 H 5.388341 4.053564 2.185982 2.902347 2.302652 23 H 5.588731 4.759062 2.187298 2.310598 2.902370 21 22 23 21 C 0.000000 22 H 1.107086 0.000000 23 H 1.104144 1.761585 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009922 1.1201251 1.0242149 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6085769877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879894828142E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001625989 0.001492793 0.000540709 2 6 -0.040408244 0.011969072 -0.029884795 3 6 -0.040408887 -0.011970423 -0.029885326 4 6 -0.001625679 -0.001492890 0.000541084 5 1 0.004140770 -0.000919330 0.000552089 6 1 0.004140903 0.000919323 0.000552156 7 6 0.033696176 -0.010380536 0.031017913 8 1 -0.000685648 0.002587934 -0.000058057 9 6 0.033695544 0.010382348 0.031017450 10 1 -0.000685801 -0.002587775 -0.000058028 11 1 -0.001309162 -0.000649971 -0.000840214 12 1 -0.001309143 0.000649910 -0.000840196 13 8 0.006546279 0.002470439 -0.002295164 14 6 0.006503103 -0.000000079 -0.001818899 15 1 0.000574357 -0.000000031 -0.000337318 16 1 0.000197055 0.000000008 -0.000086943 17 8 0.006545608 -0.002470193 -0.002294910 18 6 -0.003912572 0.000256060 -0.000234995 19 1 -0.001823225 -0.000544981 0.002278993 20 1 0.001745938 -0.000029987 0.000045329 21 6 -0.003913696 -0.000256643 -0.000235131 22 1 0.001745712 0.000029897 0.000045396 23 1 -0.001823398 0.000545055 0.002278858 ------------------------------------------------------------------- Cartesian Forces: Max 0.040408887 RMS 0.012053699 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440206 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83626 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625160 -0.671372 1.472386 2 6 0 0.863071 -1.307523 0.139579 3 6 0 0.863082 1.307519 0.139561 4 6 0 0.625160 0.671391 1.472376 5 1 0 0.348620 -1.291762 2.313182 6 1 0 0.348618 1.291793 2.313161 7 6 0 -0.429560 -0.772753 -0.822738 8 1 0 -0.380364 -1.293681 -1.787596 9 6 0 -0.429545 0.772726 -0.822759 10 1 0 -0.380331 1.293625 -1.787631 11 1 0 0.844874 2.408239 0.171535 12 1 0 0.844870 -2.408242 0.171576 13 8 0 -1.703098 -1.157683 -0.255570 14 6 0 -2.348152 0.000019 0.317737 15 1 0 -3.393197 0.000021 -0.020508 16 1 0 -2.195077 0.000037 1.405722 17 8 0 -1.703081 1.157691 -0.255612 18 6 0 2.118124 -0.771380 -0.578383 19 1 0 3.043490 -1.157779 -0.117376 20 1 0 2.120421 -1.151635 -1.617850 21 6 0 2.118146 0.771364 -0.578371 22 1 0 2.120489 1.151638 -1.617831 23 1 0 3.043505 1.157730 -0.117324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495882 0.000000 3 C 2.397716 2.615042 0.000000 4 C 1.342763 2.397717 1.495882 0.000000 5 H 1.080877 2.233709 3.427179 2.153462 0.000000 6 H 2.153462 3.427180 2.233709 1.080877 2.583555 7 C 2.527906 1.697919 2.631440 2.909559 3.272450 8 H 3.467828 2.293541 3.467900 3.937004 4.165069 9 C 2.909555 2.631423 1.697924 2.527907 3.834289 10 H 3.936995 3.467875 2.293542 3.467828 4.902270 11 H 3.350297 3.715943 1.101334 2.181078 4.303826 12 H 2.181077 1.101335 3.715944 3.350297 2.465617 13 O 2.939918 2.600735 3.580312 3.428133 3.290291 14 C 3.259534 3.471795 3.471790 3.259526 3.594868 15 H 4.338974 4.455460 4.455456 4.338967 4.595216 16 H 2.899823 3.558806 3.558793 2.899810 2.993765 17 O 3.428142 3.580307 2.600731 2.939921 4.099756 18 C 2.538621 1.542101 2.532271 2.918243 3.429736 19 H 2.934665 2.200608 3.301195 3.423667 3.631513 20 H 3.466413 2.166515 3.273658 3.886995 4.314154 21 C 2.918236 2.532279 1.542100 2.538615 3.968474 22 H 3.887006 3.273692 2.166517 3.466414 4.956065 23 H 3.423623 3.301177 2.200608 2.934633 4.378330 6 7 8 9 10 6 H 0.000000 7 C 3.834290 0.000000 8 H 4.902275 1.097604 0.000000 9 C 3.272455 1.545479 2.281089 0.000000 10 H 4.165076 2.281087 2.587305 1.097604 0.000000 11 H 2.465620 3.568119 4.363899 2.299493 2.565506 12 H 4.303826 2.299490 2.565502 3.568108 4.363877 13 O 4.099738 1.446289 2.028602 2.381202 3.178967 14 C 3.594852 2.361961 3.158841 2.361961 3.158846 15 H 4.595200 3.166055 3.724705 3.166056 3.724714 16 H 2.993737 2.946234 3.894120 2.946231 3.894121 17 O 3.290295 2.381199 3.178959 1.446288 2.028603 18 C 3.968484 2.559375 2.824436 2.989080 3.459595 19 H 4.378385 3.564808 3.811939 4.035640 4.530086 20 H 4.956055 2.697806 2.510561 3.292061 3.501697 21 C 3.429728 2.989116 3.459651 2.559386 2.824438 22 H 4.314147 3.292142 3.501809 2.697848 2.510596 23 H 3.631480 4.035661 4.530134 3.564821 3.811961 11 12 13 14 15 11 H 0.000000 12 H 4.816481 0.000000 13 O 4.403451 2.870278 0.000000 14 C 4.002039 4.002059 1.443970 0.000000 15 H 4.878283 4.878304 2.062030 1.098422 0.000000 16 H 4.069884 4.069915 2.083807 1.098701 1.862693 17 O 2.870261 4.403456 2.315375 1.443970 2.062029 18 C 3.506211 2.205206 3.854242 4.620142 5.592937 19 H 4.199269 2.545797 4.748600 5.531693 6.540706 20 H 4.183494 2.531430 4.058959 5.004094 5.854725 21 C 2.205207 3.506216 4.292707 4.620151 5.592949 22 H 2.531416 4.183530 4.669961 5.004138 5.854775 23 H 2.545818 4.199241 5.283039 5.531686 6.540704 16 17 18 19 20 16 H 0.000000 17 O 2.083807 0.000000 18 C 4.809934 4.292681 0.000000 19 H 5.577002 5.283034 1.103691 0.000000 20 H 5.393688 4.669888 1.106838 1.761680 0.000000 21 C 4.809934 3.854244 1.542744 2.188692 2.185966 22 H 5.393715 4.058986 2.185967 2.904600 2.303273 23 H 5.576977 4.748601 2.188692 2.315509 2.904623 21 22 23 21 C 0.000000 22 H 1.106838 0.000000 23 H 1.103691 1.761681 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072337 1.1252207 1.0279644 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0162794089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952972990959E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101714 0.001018752 -0.000321504 2 6 -0.035852219 0.010140225 -0.025521843 3 6 -0.035852995 -0.010141447 -0.025522445 4 6 -0.001101429 -0.001018895 -0.000321232 5 1 0.003976165 -0.000830082 0.000405650 6 1 0.003976289 0.000830074 0.000405699 7 6 0.028704667 -0.007973880 0.026964756 8 1 -0.000312876 0.002324820 0.000103138 9 6 0.028704244 0.007975636 0.026964531 10 1 -0.000313009 -0.002324669 0.000103178 11 1 -0.001363177 -0.000559846 -0.000857081 12 1 -0.001363158 0.000559787 -0.000857065 13 8 0.007102546 0.002281874 -0.002051162 14 6 0.006593786 -0.000000080 -0.001734113 15 1 0.000588564 -0.000000031 -0.000336399 16 1 0.000223864 0.000000004 -0.000086469 17 8 0.007101841 -0.002281620 -0.002050933 18 6 -0.004657771 0.000242495 -0.000054433 19 1 -0.001867759 -0.000471148 0.002292909 20 1 0.001670603 -0.000092452 0.000118300 21 6 -0.004658911 -0.000243088 -0.000054608 22 1 0.001670382 0.000092352 0.000118358 23 1 -0.001867934 0.000471221 0.002292770 ------------------------------------------------------------------- Cartesian Forces: Max 0.035852995 RMS 0.010493058 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655425 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09409 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624792 -0.670967 1.472054 2 6 0 0.847558 -1.303287 0.128771 3 6 0 0.847568 1.303282 0.128752 4 6 0 0.624792 0.670985 1.472044 5 1 0 0.370013 -1.296234 2.315332 6 1 0 0.370011 1.296266 2.315312 7 6 0 -0.417452 -0.775912 -0.811228 8 1 0 -0.381241 -1.281739 -1.787059 9 6 0 -0.417438 0.775885 -0.811248 10 1 0 -0.381208 1.281684 -1.787093 11 1 0 0.837255 2.405492 0.166833 12 1 0 0.837251 -2.405496 0.166875 13 8 0 -1.700544 -1.156933 -0.256237 14 6 0 -2.345076 0.000019 0.316958 15 1 0 -3.389912 0.000021 -0.022357 16 1 0 -2.193746 0.000037 1.405253 17 8 0 -1.700528 1.156941 -0.256278 18 6 0 2.115786 -0.771274 -0.578341 19 1 0 3.033259 -1.160156 -0.104688 20 1 0 2.129374 -1.152347 -1.617056 21 6 0 2.115807 0.771258 -0.578329 22 1 0 2.129441 1.152349 -1.617036 23 1 0 3.033274 1.160108 -0.104636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501286 0.000000 3 C 2.398280 2.606569 0.000000 4 C 1.341952 2.398282 1.501286 0.000000 5 H 1.080273 2.238113 3.430259 2.155459 0.000000 6 H 2.155459 3.430260 2.238113 1.080273 2.592500 7 C 2.512103 1.661918 2.609001 2.897087 3.265917 8 H 3.465106 2.276140 3.444218 3.930265 4.170636 9 C 2.897083 2.608985 1.661923 2.512104 3.832658 10 H 3.930257 3.444194 2.276142 3.465106 4.903049 11 H 3.348633 3.708989 1.102916 2.181107 4.305478 12 H 2.181106 1.102916 3.708989 3.348633 2.462650 13 O 2.937744 2.581177 3.562829 3.425701 3.304479 14 C 3.256468 3.453539 3.453533 3.256461 3.611853 15 H 4.336050 4.435944 4.435939 4.336043 4.613253 16 H 2.898079 3.546489 3.546476 2.898066 3.013540 17 O 3.425710 3.562825 2.581173 2.937748 4.113197 18 C 2.537172 1.546431 2.532220 2.916719 3.420037 19 H 2.919954 2.202789 3.301555 3.411726 3.601096 20 H 3.469595 2.171117 3.274292 3.889839 4.310421 21 C 2.916712 2.532228 1.546430 2.537165 3.961767 22 H 3.889849 3.274327 2.171118 3.469595 4.955267 23 H 3.411681 3.301537 2.202789 2.919922 4.356928 6 7 8 9 10 6 H 0.000000 7 C 3.832658 0.000000 8 H 4.903054 1.099736 0.000000 9 C 3.265922 1.551797 2.277572 0.000000 10 H 4.170644 2.277570 2.563423 1.099736 0.000000 11 H 2.462653 3.556997 4.347195 2.277393 2.562309 12 H 4.305478 2.277391 2.562305 3.556987 4.347175 13 O 4.113180 1.448972 2.024736 2.385411 3.167179 14 C 3.611838 2.364446 3.150625 2.364446 3.150631 15 H 4.613238 3.171735 3.716071 3.171737 3.716080 16 H 3.013514 2.944504 3.888313 2.944501 3.888314 17 O 3.304484 2.385408 3.167171 1.448971 2.024737 18 C 3.961777 2.543925 2.820766 2.977443 3.451188 19 H 4.356982 3.543197 3.808407 4.019302 4.522351 20 H 4.955258 2.697663 2.519689 3.294489 3.500921 21 C 3.420028 2.977478 3.451242 2.543935 2.820768 22 H 4.310413 3.294568 3.501031 2.697704 2.519723 23 H 3.601063 4.019322 4.522397 3.543210 3.808428 11 12 13 14 15 11 H 0.000000 12 H 4.810989 0.000000 13 O 4.394348 2.859780 0.000000 14 C 3.992001 3.992022 1.443091 0.000000 15 H 4.867343 4.867364 2.060875 1.098552 0.000000 16 H 4.062864 4.062895 2.083837 1.098766 1.862494 17 O 2.859763 4.394353 2.313874 1.443091 2.060874 18 C 3.504535 2.204695 3.849268 4.614731 5.587193 19 H 4.196427 2.539108 4.736230 5.518177 6.527627 20 H 4.184502 2.534240 4.064496 5.008898 5.859482 21 C 2.204696 3.504540 4.287914 4.614740 5.587204 22 H 2.534226 4.184538 4.674756 5.008942 5.859532 23 H 2.539128 4.196399 5.272636 5.518169 6.527624 16 17 18 19 20 16 H 0.000000 17 O 2.083837 0.000000 18 C 4.806416 4.287889 0.000000 19 H 5.563052 5.272633 1.103328 0.000000 20 H 5.399232 4.674685 1.106495 1.761909 0.000000 21 C 4.806415 3.849270 1.542531 2.190071 2.186182 22 H 5.399259 4.064522 2.186184 2.907192 2.304697 23 H 5.563026 4.736231 2.190072 2.320264 2.907214 21 22 23 21 C 0.000000 22 H 1.106494 0.000000 23 H 1.103328 1.761910 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136836 1.1307423 1.0320152 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4628487407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101542745404 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496010 0.000639094 -0.000979264 2 6 -0.029972653 0.007768120 -0.020339480 3 6 -0.029973520 -0.007769177 -0.020340106 4 6 -0.000495769 -0.000639278 -0.000979094 5 1 0.003708496 -0.000705455 0.000265645 6 1 0.003708608 0.000705446 0.000265677 7 6 0.022629873 -0.005462740 0.021805675 8 1 -0.000027618 0.002005454 0.000165218 9 6 0.022629613 0.005464378 0.021805646 10 1 -0.000027728 -0.002005311 0.000165267 11 1 -0.001354988 -0.000427232 -0.000818740 12 1 -0.001354972 0.000427177 -0.000818725 13 8 0.007378228 0.001983999 -0.001748705 14 6 0.006509564 -0.000000074 -0.001590195 15 1 0.000586808 -0.000000030 -0.000323674 16 1 0.000251540 0.000000000 -0.000083454 17 8 0.007377501 -0.001983735 -0.001748503 18 6 -0.005230706 0.000193714 0.000231896 19 1 -0.001837403 -0.000364045 0.002219439 20 1 0.001530390 -0.000151052 0.000197232 21 6 -0.005231851 -0.000194313 0.000231670 22 1 0.001530178 0.000150942 0.000197276 23 1 -0.001837578 0.000364117 0.002219300 ------------------------------------------------------------------- Cartesian Forces: Max 0.029973520 RMS 0.008571936 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002174690 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35188 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624725 -0.670657 1.471314 2 6 0 0.831900 -1.299510 0.118462 3 6 0 0.831910 1.299505 0.118442 4 6 0 0.624725 0.670676 1.471304 5 1 0 0.394543 -1.300895 2.317215 6 1 0 0.394541 1.300926 2.317194 7 6 0 -0.406102 -0.778399 -0.800139 8 1 0 -0.380698 -1.269206 -1.786280 9 6 0 -0.406088 0.778373 -0.800160 10 1 0 -0.380666 1.269151 -1.786314 11 1 0 0.828004 2.403098 0.161422 12 1 0 0.828000 -2.403102 0.161463 13 8 0 -1.697300 -1.156155 -0.256925 14 6 0 -2.341330 0.000019 0.316088 15 1 0 -3.385875 0.000021 -0.024528 16 1 0 -2.191872 0.000037 1.404699 17 8 0 -1.697283 1.156163 -0.256966 18 6 0 2.112576 -0.771181 -0.578076 19 1 0 3.021028 -1.162277 -0.089620 20 1 0 2.139366 -1.153635 -1.615532 21 6 0 2.112597 0.771164 -0.578064 22 1 0 2.139431 1.153636 -1.615512 23 1 0 3.021041 1.162230 -0.089569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506183 0.000000 3 C 2.398901 2.599015 0.000000 4 C 1.341333 2.398903 1.506183 0.000000 5 H 1.079690 2.241830 3.433361 2.157693 0.000000 6 H 2.157693 3.433362 2.241830 1.079690 2.601821 7 C 2.496741 1.627278 2.587305 2.884766 3.260664 8 H 3.461366 2.258175 3.420038 3.922483 4.176203 9 C 2.884763 2.587291 1.627282 2.496743 3.831760 10 H 3.922475 3.420016 2.258176 3.461367 4.903574 11 H 3.347404 3.702859 1.104436 2.181376 4.307539 12 H 2.181375 1.104436 3.702859 3.347404 2.459677 13 O 2.935015 2.560921 3.545147 3.422847 3.320083 14 C 3.252973 3.434708 3.434702 3.252965 3.630686 15 H 4.332697 4.415750 4.415745 4.332690 4.633325 16 H 2.896115 3.533614 3.533600 2.896102 3.035564 17 O 3.422857 3.545144 2.560917 2.935019 4.127866 18 C 2.534523 1.550621 2.532387 2.914208 3.408070 19 H 2.901806 2.203273 3.300894 3.396833 3.565178 20 H 3.472179 2.176575 3.276279 3.892404 4.304950 21 C 2.914201 2.532395 1.550620 2.534516 3.953198 22 H 3.892413 3.276313 2.176577 3.472178 4.953352 23 H 3.396788 3.300875 2.203273 2.901773 4.331061 6 7 8 9 10 6 H 0.000000 7 C 3.831761 0.000000 8 H 4.903578 1.101821 0.000000 9 C 3.260670 1.556771 2.272808 0.000000 10 H 4.176211 2.272806 2.538357 1.101821 0.000000 11 H 2.459680 3.545354 4.329009 2.255516 2.557419 12 H 4.307539 2.255515 2.557416 3.545346 4.328990 13 O 4.127849 1.450852 2.021175 2.388457 3.155101 14 C 3.630671 2.365798 3.142444 2.365799 3.142450 15 H 4.633310 3.175934 3.707532 3.175935 3.707541 16 H 3.035538 2.942150 3.882483 2.942148 3.882484 17 O 3.320089 2.388454 3.155092 1.450851 2.021176 18 C 3.953209 2.528459 2.814996 2.965486 3.440793 19 H 4.331115 3.520998 3.802872 4.002014 4.512443 20 H 4.953344 2.699088 2.528485 3.298003 3.499946 21 C 3.408061 2.965520 3.440845 2.528468 2.814999 22 H 4.304941 3.298079 3.500053 2.699127 2.528519 23 H 3.565144 4.002032 4.512487 3.521009 3.802893 11 12 13 14 15 11 H 0.000000 12 H 4.806200 0.000000 13 O 4.384113 2.847291 0.000000 14 C 3.980375 3.980396 1.442170 0.000000 15 H 4.854496 4.854517 2.059620 1.098678 0.000000 16 H 4.054638 4.054669 2.083837 1.098823 1.862346 17 O 2.847275 4.384120 2.312317 1.442170 2.059620 18 C 3.503288 2.204590 3.842720 4.607771 5.579797 19 H 4.193361 2.532204 4.721297 5.501855 6.511803 20 H 4.186595 2.537432 4.070113 5.013851 5.864341 21 C 2.204591 3.503292 4.281705 4.607779 5.579808 22 H 2.537418 4.186630 4.679892 5.013893 5.864389 23 H 2.532225 4.193332 5.259815 5.501847 6.511800 16 17 18 19 20 16 H 0.000000 17 O 2.083837 0.000000 18 C 4.801504 4.281681 0.000000 19 H 5.546016 5.259813 1.103101 0.000000 20 H 5.404847 4.679823 1.106031 1.762332 0.000000 21 C 4.801503 3.842722 1.542345 2.191352 2.186757 22 H 5.404873 4.070139 2.186759 2.910157 2.307270 23 H 5.545989 4.721297 2.191352 2.324507 2.910179 21 22 23 21 C 0.000000 22 H 1.106031 0.000000 23 H 1.103101 1.762332 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202240 1.1368307 1.0364688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9537944954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106511385155 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221743 0.000325124 -0.001371681 2 6 -0.022831181 0.004910958 -0.014434130 3 6 -0.022832055 -0.004911796 -0.014434708 4 6 0.000221924 -0.000325341 -0.001371604 5 1 0.003304357 -0.000532967 0.000138896 6 1 0.003304452 0.000532956 0.000138910 7 6 0.015618851 -0.002951282 0.015532508 8 1 0.000152924 0.001616805 0.000130683 9 6 0.015618669 0.002952716 0.015532605 10 1 0.000152838 -0.001616673 0.000130736 11 1 -0.001267567 -0.000256471 -0.000714427 12 1 -0.001267555 0.000256423 -0.000714416 13 8 0.007223345 0.001541023 -0.001376525 14 6 0.006167772 -0.000000063 -0.001361476 15 1 0.000560205 -0.000000029 -0.000291403 16 1 0.000279395 -0.000000002 -0.000076240 17 8 0.007222612 -0.001540738 -0.001376353 18 6 -0.005531343 0.000098199 0.000654746 19 1 -0.001702570 -0.000219524 0.002025897 20 1 0.001309294 -0.000197381 0.000278873 21 6 -0.005532468 -0.000098795 0.000654453 22 1 0.001309094 0.000197262 0.000278897 23 1 -0.001702737 0.000219595 0.002025758 ------------------------------------------------------------------- Cartesian Forces: Max 0.022832055 RMS 0.006329879 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003328838 at pt 73 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60955 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625300 -0.670450 1.470072 2 6 0 0.816184 -1.296696 0.109029 3 6 0 0.816193 1.296690 0.109010 4 6 0 0.625301 0.670468 1.470062 5 1 0 0.424133 -1.305630 2.319013 6 1 0 0.424132 1.305661 2.318993 7 6 0 -0.396168 -0.779921 -0.790155 8 1 0 -0.378758 -1.255851 -1.785946 9 6 0 -0.396154 0.779896 -0.790176 10 1 0 -0.378727 1.255798 -1.785979 11 1 0 0.816332 2.401518 0.155225 12 1 0 0.816328 -2.401523 0.155266 13 8 0 -1.693023 -1.155397 -0.257635 14 6 0 -2.336490 0.000019 0.315106 15 1 0 -3.380640 0.000021 -0.027105 16 1 0 -2.188952 0.000037 1.404025 17 8 0 -1.693007 1.155405 -0.257676 18 6 0 2.107960 -0.771150 -0.577268 19 1 0 3.005998 -1.163686 -0.071036 20 1 0 2.150739 -1.155821 -1.612702 21 6 0 2.107979 0.771133 -0.577257 22 1 0 2.150802 1.155821 -1.612682 23 1 0 3.006009 1.163640 -0.070987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510318 0.000000 3 C 2.399702 2.593386 0.000000 4 C 1.340917 2.399704 1.510317 0.000000 5 H 1.079177 2.244507 3.436553 2.160127 0.000000 6 H 2.160127 3.436555 2.244508 1.079177 2.611291 7 C 2.482742 1.595427 2.567223 2.873258 3.258250 8 H 3.457236 2.240644 3.396208 3.914131 4.183037 9 C 2.873255 2.567210 1.595429 2.482744 3.832668 10 H 3.914124 3.396188 2.240645 3.457237 4.904738 11 H 3.346984 3.698502 1.105794 2.182161 4.310307 12 H 2.182160 1.105794 3.698502 3.346985 2.456949 13 O 2.931684 2.539789 3.527510 3.419553 3.338268 14 C 3.248950 3.415156 3.415149 3.248943 3.652588 15 H 4.328814 4.394694 4.394688 4.328807 4.656747 16 H 2.893775 3.519854 3.519840 2.893762 3.061075 17 O 3.419563 3.527508 2.539784 2.931688 4.144672 18 C 2.529827 1.554313 2.532904 2.910001 3.392549 19 H 2.878544 2.201227 3.298653 3.377399 3.521152 20 H 3.473622 2.182943 3.280261 3.894320 4.296743 21 C 2.909992 2.532912 1.554312 2.529819 3.941658 22 H 3.894328 3.280294 2.182945 3.473620 4.949581 23 H 3.377354 3.298635 2.201226 2.878511 4.298311 6 7 8 9 10 6 H 0.000000 7 C 3.832668 0.000000 8 H 4.904742 1.103817 0.000000 9 C 3.258255 1.559818 2.266303 0.000000 10 H 4.183045 2.266301 2.511648 1.103816 0.000000 11 H 2.456952 3.533477 4.309609 2.234628 2.551297 12 H 4.310307 2.234628 2.551294 3.533469 4.309592 13 O 4.144655 1.451342 2.018196 2.389734 3.142781 14 C 3.652574 2.365324 3.134380 2.365324 3.134386 15 H 4.656733 3.177676 3.698923 3.177678 3.698932 16 H 3.061050 2.938850 3.876851 2.938847 3.876852 17 O 3.338274 2.389731 3.142772 1.451341 2.018197 18 C 3.941669 2.513176 2.807063 2.953246 3.428281 19 H 4.298365 3.498448 3.795521 3.983631 4.500144 20 H 4.949575 2.702706 2.537395 3.303061 3.499160 21 C 3.392540 2.953278 3.428332 2.513184 2.807066 22 H 4.296732 3.303135 3.499264 2.702743 2.537428 23 H 3.521117 3.983647 4.500185 3.498458 3.795541 11 12 13 14 15 11 H 0.000000 12 H 4.803041 0.000000 13 O 4.372523 2.831988 0.000000 14 C 3.966490 3.966511 1.441204 0.000000 15 H 4.838906 4.838927 2.058200 1.098798 0.000000 16 H 4.044545 4.044576 2.083768 1.098869 1.862325 17 O 2.831972 4.372531 2.310803 1.441204 2.058199 18 C 3.502952 2.205229 3.833703 4.598279 5.569750 19 H 4.190049 2.525491 4.702731 5.481376 6.491940 20 H 4.190569 2.541287 4.075624 5.018728 5.869092 21 C 2.205230 3.502956 4.273324 4.598286 5.569760 22 H 2.541273 4.190603 4.685389 5.018768 5.869138 23 H 2.525510 4.190021 5.243441 5.481366 6.491935 16 17 18 19 20 16 H 0.000000 17 O 2.083768 0.000000 18 C 4.794133 4.273301 0.000000 19 H 5.524270 5.243440 1.103099 0.000000 20 H 5.410136 4.685322 1.105407 1.763027 0.000000 21 C 4.794131 3.833705 1.542284 2.192310 2.187950 22 H 5.410159 4.075648 2.187952 2.913442 2.311641 23 H 5.524242 4.702731 2.192310 2.327326 2.913463 21 22 23 21 C 0.000000 22 H 1.105407 0.000000 23 H 1.103099 1.763028 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265184 1.1437221 1.0414868 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4941828745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000464 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110043375582 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001072630 0.000060762 -0.001397174 2 6 -0.014839277 0.001834037 -0.008212643 3 6 -0.014840016 -0.001834593 -0.008213063 4 6 0.001072734 -0.000061001 -0.001397174 5 1 0.002708244 -0.000295456 0.000029339 6 1 0.002708316 0.000295443 0.000029338 7 6 0.008246512 -0.000750767 0.008409099 8 1 0.000209759 0.001136374 0.000016035 9 6 0.008246293 0.000751891 0.008409229 10 1 0.000209695 -0.001136257 0.000016083 11 1 -0.001076967 -0.000067017 -0.000531546 12 1 -0.001076965 0.000066981 -0.000531542 13 8 0.006378377 0.000908625 -0.000923440 14 6 0.005420265 -0.000000047 -0.001003733 15 1 0.000492250 -0.000000026 -0.000224274 16 1 0.000304189 -0.000000004 -0.000061690 17 8 0.006377655 -0.000908313 -0.000923308 18 6 -0.005370905 -0.000053829 0.001241215 19 1 -0.001419346 -0.000040579 0.001659454 20 1 0.000984096 -0.000213551 0.000354823 21 6 -0.005371960 0.000053254 0.001240839 22 1 0.000983914 0.000213426 0.000354817 23 1 -0.001419492 0.000040647 0.001659318 ------------------------------------------------------------------- Cartesian Forces: Max 0.014840016 RMS 0.003947753 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 = 0.000005909 at pt 28 Maximum DWI gradient std dev = 0.006052673 at pt 73 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 = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86675 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627550 -0.670385 1.468248 2 6 0 0.800886 -1.295998 0.101484 3 6 0 0.800894 1.295992 0.101464 4 6 0 0.627550 0.670403 1.468238 5 1 0 0.461499 -1.309660 2.321292 6 1 0 0.461499 1.309691 2.321271 7 6 0 -0.389206 -0.780055 -0.783435 8 1 0 -0.375765 -1.242353 -1.787562 9 6 0 -0.389193 0.780031 -0.783455 10 1 0 -0.375735 1.242302 -1.787594 11 1 0 0.801009 2.401760 0.148589 12 1 0 0.801005 -2.401765 0.148630 13 8 0 -1.687288 -1.154900 -0.258316 14 6 0 -2.329842 0.000019 0.314096 15 1 0 -3.373547 0.000020 -0.029790 16 1 0 -2.183716 0.000037 1.403239 17 8 0 -1.687273 1.154909 -0.258357 18 6 0 2.100952 -0.771328 -0.574976 19 1 0 2.987537 -1.163174 -0.047670 20 1 0 2.163344 -1.159352 -1.607290 21 6 0 2.100971 0.771310 -0.574965 22 1 0 2.163404 1.159350 -1.607270 23 1 0 2.987546 1.163129 -0.047623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513104 0.000000 3 C 2.400997 2.591991 0.000000 4 C 1.340788 2.400999 1.513103 0.000000 5 H 1.078855 2.245644 3.439803 2.162388 0.000000 6 H 2.162388 3.439805 2.245645 1.078855 2.619351 7 C 2.473034 1.570222 2.551344 2.864900 3.262439 8 H 3.454575 2.226180 3.375817 3.907110 4.193831 9 C 2.864898 2.551333 1.570224 2.473035 3.837960 10 H 3.907104 3.375799 2.226180 3.454576 4.908810 11 H 3.348084 3.698058 1.106771 2.183840 4.313994 12 H 2.183840 1.106771 3.698058 3.348085 2.455284 13 O 2.928183 2.518010 3.511035 3.416313 3.360895 14 C 3.244638 3.395043 3.395035 3.244630 3.679086 15 H 4.324620 4.372961 4.372954 4.324614 4.685128 16 H 2.890832 3.504586 3.504570 2.890819 3.091163 17 O 3.416324 3.511035 2.518005 2.928188 4.164842 18 C 2.521085 1.556615 2.534075 2.902452 3.371346 19 H 2.847874 2.195753 3.294108 3.351047 3.466165 20 H 3.472274 2.189720 3.287070 3.894296 4.283996 21 C 2.902443 2.534082 1.556614 2.521077 3.925125 22 H 3.894303 3.287101 2.189721 3.472271 4.942276 23 H 3.351003 3.294089 2.195752 2.847840 4.255273 6 7 8 9 10 6 H 0.000000 7 C 3.837960 0.000000 8 H 4.908814 1.105519 0.000000 9 C 3.262444 1.560086 2.257975 0.000000 10 H 4.193838 2.257974 2.484656 1.105519 0.000000 11 H 2.455286 3.522673 4.291042 2.217045 2.545167 12 H 4.313994 2.217046 2.545164 3.522667 4.291026 13 O 4.164825 1.449578 2.016515 2.388469 3.131364 14 C 3.679073 2.362023 3.127118 2.362024 3.127124 15 H 4.685116 3.175341 3.690522 3.175343 3.690531 16 H 3.091139 2.934339 3.872135 2.934337 3.872135 17 O 3.360902 2.388466 3.131355 1.449577 2.016516 18 C 3.925136 2.498884 2.797563 2.941259 3.414547 19 H 4.255327 3.477143 3.787518 3.964811 4.486118 20 H 4.942271 2.708896 2.546854 3.309888 3.499625 21 C 3.371335 2.941288 3.414594 2.498891 2.797566 22 H 4.283984 3.309957 3.499724 2.708931 2.546886 23 H 3.466129 3.964825 4.486156 3.477151 3.787536 11 12 13 14 15 11 H 0.000000 12 H 4.803525 0.000000 13 O 4.359705 2.812806 0.000000 14 C 3.949428 3.949449 1.440267 0.000000 15 H 4.819449 4.819470 2.056584 1.098899 0.000000 16 H 4.031253 4.031284 2.083527 1.098901 1.862598 17 O 2.812790 4.359713 2.309809 1.440267 2.056583 18 C 3.504552 2.207214 3.820755 4.584470 5.555390 19 H 4.186667 2.520627 4.679576 5.455127 6.466586 20 H 4.197688 2.546137 4.080088 5.022408 5.872804 21 C 2.207215 3.504556 4.261626 4.584476 5.555398 22 H 2.546124 4.197721 4.690764 5.022446 5.872847 23 H 2.520645 4.186639 5.222234 5.455115 6.466580 16 17 18 19 20 16 H 0.000000 17 O 2.083527 0.000000 18 C 4.781916 4.261606 0.000000 19 H 5.495457 5.222236 1.103461 0.000000 20 H 5.413354 4.690701 1.104594 1.764008 0.000000 21 C 4.781913 3.820756 1.542639 2.192321 2.190215 22 H 5.413375 4.080111 2.190217 2.916448 2.318702 23 H 5.495428 4.679574 2.192321 2.326303 2.916468 21 22 23 21 C 0.000000 22 H 1.104594 0.000000 23 H 1.103462 1.764008 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313807 1.1516044 1.0471608 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0625602250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112167821595 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001928740 -0.000133140 -0.000935651 2 6 -0.007456876 -0.000587186 -0.002944213 3 6 -0.007457340 0.000586934 -0.002944388 4 6 0.001928754 0.000132903 -0.000935681 5 1 0.001869874 -0.000003885 -0.000070026 6 1 0.001869913 0.000003864 -0.000070034 7 6 0.002234550 0.000414526 0.001725759 8 1 0.000134719 0.000566520 -0.000119062 9 6 0.002234222 -0.000413787 0.001725835 10 1 0.000134672 -0.000566431 -0.000119032 11 1 -0.000766574 0.000076461 -0.000277531 12 1 -0.000766586 -0.000076479 -0.000277538 13 8 0.004485703 0.000129635 -0.000435857 14 6 0.004070980 -0.000000029 -0.000470714 15 1 0.000358345 -0.000000023 -0.000097484 16 1 0.000313399 -0.000000004 -0.000035000 17 8 0.004485018 -0.000129306 -0.000435775 18 6 -0.004396384 -0.000227926 0.001887951 19 1 -0.000954902 0.000121731 0.001076080 20 1 0.000551102 -0.000162196 0.000394491 21 6 -0.004397269 0.000227411 0.001887482 22 1 0.000550942 0.000162074 0.000394444 23 1 -0.000955000 -0.000121667 0.001075946 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457340 RMS 0.001987361 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 = 0.000003542 at pt 33 Maximum DWI gradient std dev = 0.012520137 at pt 49 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 = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12198 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633426 -0.670485 1.466355 2 6 0 0.787483 -1.298481 0.097347 3 6 0 0.787490 1.298475 0.097327 4 6 0 0.633426 0.670503 1.466345 5 1 0 0.504208 -1.310846 2.324793 6 1 0 0.504209 1.310877 2.324772 7 6 0 -0.387134 -0.779256 -0.784282 8 1 0 -0.373688 -1.233367 -1.793069 9 6 0 -0.387121 0.779234 -0.784302 10 1 0 -0.373659 1.233318 -1.793101 11 1 0 0.782610 2.404619 0.143631 12 1 0 0.782606 -2.404624 0.143672 13 8 0 -1.681009 -1.155247 -0.258898 14 6 0 -2.321382 0.000019 0.313746 15 1 0 -3.365216 0.000020 -0.029904 16 1 0 -2.173964 0.000037 1.402755 17 8 0 -1.680995 1.155256 -0.258939 18 6 0 2.091531 -0.771932 -0.569417 19 1 0 2.968700 -1.159703 -0.022528 20 1 0 2.173891 -1.163318 -1.598152 21 6 0 2.091547 0.771913 -0.569407 22 1 0 2.173947 1.163312 -1.598134 23 1 0 2.968707 1.159659 -0.022486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514033 0.000000 3 C 2.403077 2.596956 0.000000 4 C 1.340988 2.403078 1.514032 0.000000 5 H 1.078737 2.245420 3.442442 2.163186 0.000000 6 H 2.163186 3.442443 2.245420 1.078737 2.621723 7 C 2.473609 1.557751 2.544394 2.865077 3.277716 8 H 3.457594 2.219511 3.366327 3.906760 4.211115 9 C 2.865076 2.544386 1.557752 2.473611 3.850892 10 H 3.906756 3.366311 2.219511 3.457596 4.919397 11 H 3.350839 3.703392 1.107123 2.186089 4.317366 12 H 2.186089 1.107123 3.703392 3.350839 2.455839 13 O 2.927132 2.498175 3.498733 3.415616 3.387453 14 C 3.241755 3.376088 3.376079 3.241747 3.707646 15 H 4.321748 4.352838 4.352831 4.321741 4.715443 16 H 2.887055 3.487177 3.487161 2.887042 3.121086 17 O 3.415628 3.498735 2.498170 2.927138 4.187176 18 C 2.506138 1.556396 2.536070 2.889812 3.344618 19 H 2.812403 2.188913 3.288568 3.319623 3.406828 20 H 3.465129 2.194337 3.295024 3.889354 4.266041 21 C 2.889802 2.536075 1.556395 2.506130 3.903066 22 H 3.889359 3.295052 2.194338 3.465126 4.929385 23 H 3.319580 3.288549 2.188912 2.812371 4.205576 6 7 8 9 10 6 H 0.000000 7 C 3.850892 0.000000 8 H 4.919400 1.106367 0.000000 9 C 3.277721 1.558490 2.251301 0.000000 10 H 4.211121 2.251300 2.466685 1.106367 0.000000 11 H 2.455841 3.516587 4.280511 2.207081 2.541620 12 H 4.317367 2.207082 2.541618 3.516582 4.280498 13 O 4.187158 1.446205 2.017144 2.385878 3.125409 14 C 3.707633 2.356746 3.123046 2.356746 3.123052 15 H 4.715431 3.169436 3.685000 3.169438 3.685010 16 H 3.121062 2.929708 3.869828 2.929706 3.869829 17 O 3.387461 2.385875 3.125400 1.446205 2.017144 18 C 3.903077 2.487971 2.790618 2.931895 3.405230 19 H 4.205627 3.462172 3.783094 3.949850 4.475807 20 H 4.929383 2.714542 2.555986 3.315818 3.503125 21 C 3.344607 2.931920 3.405272 2.487977 2.790620 22 H 4.266028 3.315880 3.503215 2.714573 2.556014 23 H 3.406793 3.949860 4.475840 3.462177 3.783110 11 12 13 14 15 11 H 0.000000 12 H 4.809243 0.000000 13 O 4.347884 2.791487 0.000000 14 C 3.930115 3.930137 1.439666 0.000000 15 H 4.797569 4.797589 2.055148 1.098947 0.000000 16 H 4.013569 4.013601 2.082973 1.098942 1.863221 17 O 2.791472 4.347893 2.310504 1.439666 2.055147 18 C 3.508872 2.210761 3.804656 4.566145 5.537424 19 H 4.184613 2.521202 4.655715 5.426141 6.439216 20 H 4.207094 2.551562 4.080922 5.021572 5.873199 21 C 2.210761 3.508874 4.247651 4.566150 5.537431 22 H 2.551550 4.207123 4.693608 5.021605 5.873237 23 H 2.521218 4.184587 5.199475 5.426128 6.439208 16 17 18 19 20 16 H 0.000000 17 O 2.082973 0.000000 18 C 4.762336 4.247635 0.000000 19 H 5.461083 5.199480 1.104029 0.000000 20 H 5.409500 4.693552 1.103749 1.764745 0.000000 21 C 4.762332 3.804657 1.543845 2.190803 2.193220 22 H 5.409517 4.080942 2.193221 2.917287 2.326630 23 H 5.461054 4.655713 2.190803 2.319362 2.917307 21 22 23 21 C 0.000000 22 H 1.103749 0.000000 23 H 1.104029 1.764745 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322313 1.1593764 1.0526200 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5231314480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113278708072 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002084060 -0.000168770 -0.000247617 2 6 -0.003202600 -0.000957980 -0.000592003 3 6 -0.003202806 0.000957896 -0.000592009 4 6 0.002084023 0.000168563 -0.000247627 5 1 0.000988021 0.000160000 -0.000141233 6 1 0.000988025 -0.000160026 -0.000141238 7 6 -0.000044131 0.000202891 -0.001410774 8 1 0.000016801 0.000113868 -0.000151262 9 6 -0.000044440 -0.000202441 -0.001410712 10 1 0.000016766 -0.000113809 -0.000151248 11 1 -0.000421778 0.000071572 -0.000071241 12 1 -0.000421802 -0.000071575 -0.000071256 13 8 0.001959557 -0.000288735 -0.000238779 14 6 0.002373407 -0.000000018 0.000123265 15 1 0.000180424 -0.000000018 0.000068529 16 1 0.000284833 -0.000000002 -0.000000522 17 8 0.001958978 0.000289014 -0.000238736 18 6 -0.002523666 -0.000249477 0.001960096 19 1 -0.000451877 0.000117380 0.000481626 20 1 0.000177258 -0.000044400 0.000315885 21 6 -0.002524276 0.000249082 0.001959561 22 1 0.000177122 0.000044302 0.000315794 23 1 -0.000451901 -0.000117318 0.000481500 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202806 RMS 0.001034991 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 = 0.000000571 at pt 24 Maximum DWI gradient std dev = 0.022123090 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 = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37516 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642683 -0.670596 1.465398 2 6 0 0.776137 -1.301495 0.095372 3 6 0 0.776144 1.301488 0.095352 4 6 0 0.642684 0.670612 1.465387 5 1 0 0.544233 -1.309881 2.328519 6 1 0 0.544233 1.309910 2.328499 7 6 0 -0.388259 -0.778981 -0.791547 8 1 0 -0.374149 -1.231832 -1.800909 9 6 0 -0.388248 0.778961 -0.791566 10 1 0 -0.374122 1.231786 -1.800940 11 1 0 0.764634 2.407621 0.141327 12 1 0 0.764628 -2.407627 0.141367 13 8 0 -1.677181 -1.156005 -0.260515 14 6 0 -2.312362 0.000019 0.315883 15 1 0 -3.358434 0.000019 -0.020857 16 1 0 -2.156841 0.000037 1.403870 17 8 0 -1.677169 1.156015 -0.260556 18 6 0 2.083013 -0.772725 -0.560731 19 1 0 2.954207 -1.156710 -0.001159 20 1 0 2.180134 -1.165000 -1.587221 21 6 0 2.083026 0.772705 -0.560724 22 1 0 2.180182 1.164988 -1.587208 23 1 0 2.954213 1.156670 -0.001126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514204 0.000000 3 C 2.404985 2.602984 0.000000 4 C 1.341208 2.404986 1.514204 0.000000 5 H 1.078590 2.245171 3.443844 2.162647 0.000000 6 H 2.162647 3.443846 2.245172 1.078590 2.619791 7 C 2.483624 1.554177 2.543772 2.873659 3.299425 8 H 3.466655 2.218985 3.367001 3.914324 4.231039 9 C 2.873660 2.543767 1.554177 2.483626 3.868813 10 H 3.914322 3.366988 2.218985 3.466656 4.935168 11 H 3.353126 3.709418 1.107147 2.187512 4.318819 12 H 2.187511 1.107147 3.709418 3.353126 2.457083 13 O 2.931922 2.483262 3.490661 3.420094 3.414887 14 C 3.240895 3.358778 3.358768 3.240887 3.731846 15 H 4.320604 4.336142 4.336134 4.320597 4.739854 16 H 2.879388 3.465330 3.465313 2.879374 3.141124 17 O 3.420108 3.490667 2.483259 2.931930 4.209344 18 C 2.488006 1.554990 2.537856 2.874530 3.317249 19 H 2.780331 2.185011 3.285729 3.291354 3.355420 20 H 3.453501 2.195668 3.299365 3.879645 4.246196 21 C 2.874522 2.537859 1.554989 2.487999 3.879791 22 H 3.879648 3.299387 2.195669 3.453497 4.912659 23 H 3.291316 3.285712 2.185009 2.780302 4.161625 6 7 8 9 10 6 H 0.000000 7 C 3.868810 0.000000 8 H 4.935169 1.106384 0.000000 9 C 3.299429 1.557942 2.249947 0.000000 10 H 4.231045 2.249946 2.463619 1.106384 0.000000 11 H 2.457085 3.514804 4.279571 2.202716 2.540030 12 H 4.318820 2.202717 2.540028 3.514801 4.279560 13 O 4.209324 1.444113 2.019023 2.384839 3.126087 14 C 3.731833 2.352746 3.123289 2.352745 3.123294 15 H 4.739842 3.165871 3.686732 3.165873 3.686742 16 H 3.141100 2.924826 3.868605 2.924823 3.868605 17 O 3.414896 2.384837 3.126078 1.444112 2.019024 18 C 3.879802 2.482036 2.790424 2.927139 3.404952 19 H 4.161670 3.455355 3.784534 3.942534 4.474584 20 H 4.912659 2.716386 2.564078 3.317927 3.509200 21 C 3.317240 2.927159 3.404988 2.482040 2.790425 22 H 4.246185 3.317978 3.509277 2.716412 2.564100 23 H 3.355389 3.942541 4.474612 3.455359 3.784546 11 12 13 14 15 11 H 0.000000 12 H 4.815247 0.000000 13 O 4.338590 2.773174 0.000000 14 C 3.910872 3.910892 1.439472 0.000000 15 H 4.777294 4.777312 2.054371 1.098936 0.000000 16 H 3.990676 3.990707 2.082471 1.099047 1.863779 17 O 2.773162 4.338601 2.312020 1.439472 2.054370 18 C 3.513632 2.214494 3.791581 4.548066 5.522494 19 H 4.185569 2.525740 4.638645 5.401416 6.417776 20 H 4.213685 2.556520 4.079107 5.016134 5.872521 21 C 2.214494 3.513633 4.236651 4.548068 5.522499 22 H 2.556510 4.213708 4.693226 5.016159 5.872552 23 H 2.525753 4.185546 5.183199 5.401402 6.417768 16 17 18 19 20 16 H 0.000000 17 O 2.082471 0.000000 18 C 4.736368 4.236639 0.000000 19 H 5.425402 5.183207 1.104330 0.000000 20 H 5.395674 4.693180 1.103175 1.764893 0.000000 21 C 4.736362 3.791583 1.545430 2.189683 2.194955 22 H 5.395686 4.079122 2.194956 2.916325 2.329988 23 H 5.425375 4.638642 2.189683 2.313380 2.916341 21 22 23 21 C 0.000000 22 H 1.103174 0.000000 23 H 1.104330 1.764893 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299659 1.1649072 1.0565656 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7795576273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820469433 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126884 -0.000106879 0.000068368 2 6 -0.001184761 -0.000246118 -0.000122007 3 6 -0.001184809 0.000246073 -0.000121961 4 6 0.001126868 0.000106724 0.000068367 5 1 0.000396072 0.000115895 -0.000148357 6 1 0.000396069 -0.000115913 -0.000148353 7 6 -0.000225293 0.000018618 -0.000967461 8 1 -0.000011404 -0.000005715 -0.000072777 9 6 -0.000225473 -0.000018320 -0.000967380 10 1 -0.000011426 0.000005756 -0.000072766 11 1 -0.000163398 0.000002520 -0.000011347 12 1 -0.000163422 -0.000002516 -0.000011364 13 8 0.000221485 -0.000045238 -0.000501834 14 6 0.001097170 -0.000000016 0.000535441 15 1 0.000065656 -0.000000011 0.000173650 16 1 0.000228370 -0.000000003 0.000010017 17 8 0.000221117 0.000045385 -0.000501787 18 6 -0.000758533 -0.000108598 0.001073252 19 1 -0.000149615 0.000027646 0.000169072 20 1 0.000053517 0.000008396 0.000153808 21 6 -0.000758898 0.000108360 0.001072752 22 1 0.000053412 -0.000008460 0.000153700 23 1 -0.000149589 -0.000027585 0.000168966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184809 RMS 0.000446734 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032169253 at pt 49 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 = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63022 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650834 -0.670645 1.465560 2 6 0 0.768283 -1.302394 0.094317 3 6 0 0.768290 1.302387 0.094297 4 6 0 0.650835 0.670659 1.465550 5 1 0 0.574012 -1.309518 2.330914 6 1 0 0.574013 1.309546 2.330894 7 6 0 -0.390353 -0.778992 -0.798046 8 1 0 -0.374261 -1.232737 -1.806854 9 6 0 -0.390343 0.778976 -0.798064 10 1 0 -0.374237 1.232697 -1.806883 11 1 0 0.752169 2.408469 0.140007 12 1 0 0.752159 -2.408476 0.140045 13 8 0 -1.679458 -1.154941 -0.267862 14 6 0 -2.300896 0.000018 0.326059 15 1 0 -3.354860 0.000018 0.014760 16 1 0 -2.118231 0.000036 1.410164 17 8 0 -1.679449 1.154953 -0.267901 18 6 0 2.079110 -0.773210 -0.552234 19 1 0 2.945524 -1.155911 0.015844 20 1 0 2.186318 -1.165351 -1.577410 21 6 0 2.079120 0.773188 -0.552235 22 1 0 2.186349 1.165327 -1.577409 23 1 0 2.945530 1.155878 0.015857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514335 0.000000 3 C 2.405621 2.604781 0.000000 4 C 1.341304 2.405621 1.514335 0.000000 5 H 1.078378 2.245030 3.444162 2.162374 0.000000 6 H 2.162374 3.444162 2.245030 1.078378 2.619064 7 C 2.493936 1.553286 2.543790 2.882607 3.316903 8 H 3.474977 2.219169 3.368479 3.922036 4.245733 9 C 2.882610 2.543788 1.553286 2.493939 3.883592 10 H 3.922036 3.368471 2.219169 3.474978 4.948070 11 H 3.353849 3.711180 1.107144 2.187993 4.319172 12 H 2.187993 1.107144 3.711180 3.353849 2.457510 13 O 2.944411 2.478780 3.487276 3.430422 3.443205 14 C 3.234341 3.342131 3.342122 3.234333 3.741580 15 H 4.312794 4.324686 4.324679 4.312788 4.745049 16 H 2.849667 3.429248 3.429231 2.849654 3.132233 17 O 3.430439 3.487283 2.478780 2.944421 4.231494 18 C 2.474265 1.554456 2.538574 2.862898 3.296285 19 H 2.757311 2.183574 3.284773 3.271637 3.317713 20 H 3.444142 2.196423 3.300779 3.871466 4.230286 21 C 2.862892 2.538575 1.554455 2.474261 3.862067 22 H 3.871467 3.300792 2.196424 3.444139 4.898926 23 H 3.271613 3.284762 2.183573 2.757294 4.130589 6 7 8 9 10 6 H 0.000000 7 C 3.883588 0.000000 8 H 4.948069 1.106272 0.000000 9 C 3.316906 1.557967 2.250534 0.000000 10 H 4.245738 2.250534 2.465434 1.106272 0.000000 11 H 2.457511 3.513575 4.279895 2.200128 2.538034 12 H 4.319172 2.200128 2.538031 3.513574 4.279887 13 O 4.231473 1.443685 2.019428 2.383897 3.126181 14 C 3.741568 2.349605 3.127447 2.349604 3.127451 15 H 4.745038 3.171090 3.704312 3.171091 3.704321 16 H 3.132210 2.910092 3.861394 2.910089 3.861394 17 O 3.443215 2.383896 3.126172 1.443684 2.019428 18 C 3.862075 2.481673 2.793612 2.927099 3.408330 19 H 4.130618 3.454354 3.788022 3.941350 4.477566 20 H 4.898927 2.719543 2.571722 3.320688 3.515641 21 C 3.296280 2.927111 3.408355 2.481675 2.793609 22 H 4.230279 3.320719 3.515691 2.719556 2.571730 23 H 3.317695 3.941354 4.477585 3.454355 3.788025 11 12 13 14 15 11 H 0.000000 12 H 4.816945 0.000000 13 O 4.333251 2.765954 0.000000 14 C 3.893129 3.893147 1.439743 0.000000 15 H 4.762774 4.762787 2.054453 1.098976 0.000000 16 H 3.956393 3.956422 2.083810 1.099386 1.864512 17 O 2.765947 4.333262 2.309894 1.439742 2.054452 18 C 3.516113 2.216786 3.788591 4.533622 5.517915 19 H 4.187007 2.528872 4.633676 5.381202 6.405545 20 H 4.216456 2.559652 4.081574 5.011623 5.881984 21 C 2.216787 3.516114 4.233847 4.533622 5.517917 22 H 2.559647 4.216469 4.695000 5.011636 5.882001 23 H 2.528879 4.186993 5.177924 5.381191 6.405538 16 17 18 19 20 16 H 0.000000 17 O 2.083811 0.000000 18 C 4.697509 4.233842 0.000000 19 H 5.377914 5.177932 1.104467 0.000000 20 H 5.367762 4.694973 1.102839 1.764920 0.000000 21 C 4.697502 3.788592 1.546398 2.189701 2.195543 22 H 5.367765 4.081582 2.195543 2.915981 2.330678 23 H 5.377893 4.633675 2.189701 2.311789 2.915992 21 22 23 21 C 0.000000 22 H 1.102838 0.000000 23 H 1.104467 1.764920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281880 1.1668937 1.0586554 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8798015223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000820 0.000000 0.001003 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008223390 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105184 -0.000051903 0.000076866 2 6 -0.000133248 0.000002024 0.000036337 3 6 -0.000133245 -0.000002033 0.000036370 4 6 0.000105231 0.000051868 0.000076860 5 1 0.000051916 0.000052834 -0.000091474 6 1 0.000051924 -0.000052843 -0.000091476 7 6 -0.000049392 -0.000006685 -0.000128957 8 1 0.000007268 -0.000000489 -0.000007768 9 6 -0.000049456 0.000006806 -0.000128906 10 1 0.000007258 0.000000505 -0.000007761 11 1 -0.000016099 -0.000010174 0.000003691 12 1 -0.000016108 0.000010184 0.000003685 13 8 -0.000303718 0.000196830 -0.000396358 14 6 0.000459191 -0.000000019 0.000508839 15 1 0.000188226 -0.000000004 0.000187831 16 1 0.000121907 -0.000000005 -0.000159309 17 8 -0.000303803 -0.000196813 -0.000396215 18 6 -0.000029490 -0.000020932 0.000180879 19 1 -0.000026978 0.000005119 0.000016182 20 1 0.000010026 0.000005635 0.000042023 21 6 -0.000029647 0.000020820 0.000180595 22 1 0.000009977 -0.000005654 0.000041921 23 1 -0.000026923 -0.000005073 0.000016146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508839 RMS 0.000141165 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087826232 at pt 39 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 = 0.24031 NET REACTION COORDINATE UP TO THIS POINT = 4.87053 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649305 -0.670670 1.465610 2 6 0 0.765488 -1.302379 0.094230 3 6 0 0.765496 1.302372 0.094210 4 6 0 0.649308 0.670686 1.465599 5 1 0 0.575860 -1.309552 2.331013 6 1 0 0.575867 1.309583 2.330992 7 6 0 -0.390655 -0.779323 -0.801569 8 1 0 -0.372226 -1.233572 -1.809946 9 6 0 -0.390647 0.779310 -0.801585 10 1 0 -0.372208 1.233537 -1.809971 11 1 0 0.748755 2.408437 0.139951 12 1 0 0.748740 -2.408442 0.139989 13 8 0 -1.683298 -1.152332 -0.277019 14 6 0 -2.285134 0.000016 0.342871 15 1 0 -3.349312 0.000017 0.068793 16 1 0 -2.064079 0.000030 1.420138 17 8 0 -1.683290 1.152343 -0.277051 18 6 0 2.078416 -0.773288 -0.548259 19 1 0 2.942917 -1.155902 0.022756 20 1 0 2.189092 -1.165411 -1.572978 21 6 0 2.078422 0.773263 -0.548268 22 1 0 2.189107 1.165373 -1.572991 23 1 0 2.942925 1.155877 0.022746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.405646 2.604751 0.000000 4 C 1.341355 2.405646 1.514344 0.000000 5 H 1.078187 2.244818 3.444039 2.162332 0.000000 6 H 2.162331 3.444038 2.244818 1.078187 2.619135 7 C 2.496682 1.553289 2.544122 2.885151 3.320898 8 H 3.477017 2.219237 3.369159 3.924146 4.248786 9 C 2.885154 2.544122 1.553289 2.496684 3.887242 10 H 3.924146 3.369155 2.219237 3.477019 4.951150 11 H 3.353827 3.711135 1.107136 2.187924 4.319038 12 H 2.187924 1.107136 3.711135 3.353827 2.457241 13 O 2.951236 2.481309 3.487116 3.435283 3.454034 14 C 3.212677 3.326312 3.326306 3.212673 3.721958 15 H 4.288339 4.316069 4.316065 4.288336 4.715887 16 H 2.795417 3.385372 3.385362 2.795409 3.084474 17 O 3.435293 3.487122 2.481309 2.951243 4.238713 18 C 2.471550 1.554513 2.538678 2.860600 3.291726 19 H 2.752805 2.183521 3.284719 3.267853 3.309776 20 H 3.442199 2.196587 3.300924 3.869773 4.226635 21 C 2.860599 2.538679 1.554513 2.471549 3.858248 22 H 3.869773 3.300927 2.196587 3.442199 4.895822 23 H 3.267847 3.284716 2.183521 2.752801 4.124249 6 7 8 9 10 6 H 0.000000 7 C 3.887239 0.000000 8 H 4.951149 1.106122 0.000000 9 C 3.320900 1.558633 2.251405 0.000000 10 H 4.248788 2.251405 2.467109 1.106122 0.000000 11 H 2.457240 3.513762 4.280528 2.199722 2.537546 12 H 4.319038 2.199723 2.537544 3.513762 4.280524 13 O 4.238700 1.444028 2.018755 2.382721 3.124304 14 C 3.721951 2.346522 3.132982 2.346521 3.132984 15 H 4.715881 3.180967 3.730206 3.180967 3.730211 16 H 3.084460 2.888550 3.849361 2.888547 3.849360 17 O 3.454041 2.382721 3.124298 1.444027 2.018755 18 C 3.858250 2.482037 2.794523 2.927627 3.409519 19 H 4.124257 3.454565 3.788799 3.941729 4.478656 20 H 4.895822 2.720153 2.573160 3.321452 3.517297 21 C 3.291725 2.927631 3.409530 2.482037 2.794519 22 H 4.226633 3.321462 3.517316 2.720155 2.573158 23 H 3.309772 3.941731 4.478666 3.454565 3.788797 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 O 4.332185 2.768848 0.000000 14 C 3.878936 3.878947 1.440270 0.000000 15 H 4.753914 4.753921 2.055017 1.098905 0.000000 16 H 3.918078 3.918095 2.086450 1.099713 1.864928 17 O 2.768845 4.332191 2.304675 1.440270 2.055016 18 C 3.516390 2.217082 3.790480 4.520252 5.517153 19 H 4.187194 2.529232 4.635919 5.363874 6.397688 20 H 4.216763 2.560078 4.083515 5.004738 5.893009 21 C 2.217083 3.516391 4.234624 4.520251 5.517152 22 H 2.560077 4.216767 4.695405 5.004740 5.893012 23 H 2.529234 4.187190 5.178767 5.363869 6.397685 16 17 18 19 20 16 H 0.000000 17 O 2.086451 0.000000 18 C 4.651115 4.234623 0.000000 19 H 5.325304 5.178771 1.104452 0.000000 20 H 5.329771 4.695397 1.102751 1.764854 0.000000 21 C 4.651110 3.790480 1.546551 2.189771 2.195617 22 H 5.329769 4.083514 2.195617 2.915983 2.330785 23 H 5.325295 4.635919 2.189771 2.311779 2.915986 21 22 23 21 C 0.000000 22 H 1.102751 0.000000 23 H 1.104452 1.764854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267739 1.1684939 1.0611300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9871815011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\TS\Endo\IRC PM6 3.chk" B after Tr= 0.000698 0.000000 0.000952 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056261339 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016457 -0.000008031 -0.000003244 2 6 -0.000014466 -0.000001384 -0.000009786 3 6 -0.000014451 0.000001395 -0.000009801 4 6 -0.000016428 0.000008074 -0.000003254 5 1 -0.000001821 0.000000782 -0.000002528 6 1 -0.000001816 -0.000000780 -0.000002532 7 6 -0.000032586 -0.000007708 -0.000036265 8 1 0.000004112 0.000003675 -0.000000890 9 6 -0.000032590 0.000007714 -0.000036241 10 1 0.000004104 -0.000003667 -0.000000891 11 1 -0.000000630 -0.000000615 -0.000000572 12 1 -0.000000636 0.000000618 -0.000000570 13 8 -0.000126725 0.000216220 0.000144432 14 6 0.000051651 -0.000000070 0.000037346 15 1 0.000384998 -0.000000012 0.000095636 16 1 -0.000055816 -0.000000016 -0.000373304 17 8 -0.000126696 -0.000216161 0.000144532 18 6 0.000000773 -0.000001650 0.000022223 19 1 -0.000003622 0.000000741 0.000001667 20 1 0.000000971 0.000000845 0.000005117 21 6 0.000000764 0.000001605 0.000022172 22 1 0.000000966 -0.000000846 0.000005086 23 1 -0.000003598 -0.000000731 0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384998 RMS 0.000083283 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 = 0.000000812 at pt 21 Maximum DWI gradient std dev = 0.425980096 at pt 139 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 = 0.25111 NET REACTION COORDINATE UP TO THIS POINT = 5.12163 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000341 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12163 2 -0.10785 -4.87053 3 -0.10767 -4.63022 4 -0.10712 -4.37516 5 -0.10601 -4.12198 6 -0.10389 -3.86675 7 -0.10036 -3.60955 8 -0.09539 -3.35188 9 -0.08914 -3.09409 10 -0.08184 -2.83626 11 -0.07369 -2.57842 12 -0.06491 -2.32057 13 -0.05570 -2.06272 14 -0.04626 -1.80488 15 -0.03681 -1.54704 16 -0.02758 -1.28921 17 -0.01889 -1.03138 18 -0.01117 -0.77355 19 -0.00505 -0.51571 20 -0.00121 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25778 23 -0.00328 0.51554 24 -0.00630 0.77331 25 -0.00962 1.03109 26 -0.01298 1.28889 27 -0.01627 1.54671 28 -0.01940 1.80453 29 -0.02234 2.06237 30 -0.02508 2.32021 31 -0.02760 2.57806 32 -0.02991 2.83592 33 -0.03201 3.09378 34 -0.03392 3.35164 35 -0.03565 3.60951 36 -0.03720 3.86736 37 -0.03860 4.12522 38 -0.03986 4.38307 39 -0.04098 4.64092 40 -0.04198 4.89876 41 -0.04288 5.15660 42 -0.04368 5.41443 43 -0.04440 5.67226 44 -0.04505 5.93010 45 -0.04562 6.18794 46 -0.04615 6.44579 47 -0.04661 6.70365 48 -0.04703 6.96151 49 -0.04741 7.21938 50 -0.04775 7.47726 51 -0.04806 7.73514 52 -0.04833 7.99302 53 -0.04858 8.25090 54 -0.04880 8.50879 55 -0.04899 8.76667 56 -0.04916 9.02456 57 -0.04931 9.28244 58 -0.04945 9.54033 59 -0.04956 9.79822 60 -0.04966 10.05611 61 -0.04975 10.31400 62 -0.04983 10.57189 63 -0.04989 10.82978 64 -0.04994 11.08767 65 -0.04999 11.34556 66 -0.05003 11.60344 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649305 -0.670670 1.465610 2 6 0 0.765488 -1.302379 0.094230 3 6 0 0.765496 1.302372 0.094210 4 6 0 0.649308 0.670686 1.465599 5 1 0 0.575860 -1.309552 2.331013 6 1 0 0.575867 1.309583 2.330992 7 6 0 -0.390655 -0.779323 -0.801569 8 1 0 -0.372226 -1.233572 -1.809946 9 6 0 -0.390647 0.779310 -0.801585 10 1 0 -0.372208 1.233537 -1.809971 11 1 0 0.748755 2.408437 0.139951 12 1 0 0.748740 -2.408442 0.139989 13 8 0 -1.683298 -1.152332 -0.277019 14 6 0 -2.285134 0.000016 0.342871 15 1 0 -3.349312 0.000017 0.068793 16 1 0 -2.064079 0.000030 1.420138 17 8 0 -1.683290 1.152343 -0.277051 18 6 0 2.078416 -0.773288 -0.548259 19 1 0 2.942917 -1.155902 0.022756 20 1 0 2.189092 -1.165411 -1.572978 21 6 0 2.078422 0.773263 -0.548268 22 1 0 2.189107 1.165373 -1.572991 23 1 0 2.942925 1.155877 0.022746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.405646 2.604751 0.000000 4 C 1.341355 2.405646 1.514344 0.000000 5 H 1.078187 2.244818 3.444039 2.162332 0.000000 6 H 2.162331 3.444038 2.244818 1.078187 2.619135 7 C 2.496682 1.553289 2.544122 2.885151 3.320898 8 H 3.477017 2.219237 3.369159 3.924146 4.248786 9 C 2.885154 2.544122 1.553289 2.496684 3.887242 10 H 3.924146 3.369155 2.219237 3.477019 4.951150 11 H 3.353827 3.711135 1.107136 2.187924 4.319038 12 H 2.187924 1.107136 3.711135 3.353827 2.457241 13 O 2.951236 2.481309 3.487116 3.435283 3.454034 14 C 3.212677 3.326312 3.326306 3.212673 3.721958 15 H 4.288339 4.316069 4.316065 4.288336 4.715887 16 H 2.795417 3.385372 3.385362 2.795409 3.084474 17 O 3.435293 3.487122 2.481309 2.951243 4.238713 18 C 2.471550 1.554513 2.538678 2.860600 3.291726 19 H 2.752805 2.183521 3.284719 3.267853 3.309776 20 H 3.442199 2.196587 3.300924 3.869773 4.226635 21 C 2.860599 2.538679 1.554513 2.471549 3.858248 22 H 3.869773 3.300927 2.196587 3.442199 4.895822 23 H 3.267847 3.284716 2.183521 2.752801 4.124249 6 7 8 9 10 6 H 0.000000 7 C 3.887239 0.000000 8 H 4.951149 1.106122 0.000000 9 C 3.320900 1.558633 2.251405 0.000000 10 H 4.248788 2.251405 2.467109 1.106122 0.000000 11 H 2.457240 3.513762 4.280528 2.199722 2.537546 12 H 4.319038 2.199723 2.537544 3.513762 4.280524 13 O 4.238700 1.444028 2.018755 2.382721 3.124304 14 C 3.721951 2.346522 3.132982 2.346521 3.132984 15 H 4.715881 3.180967 3.730206 3.180967 3.730211 16 H 3.084460 2.888550 3.849361 2.888547 3.849360 17 O 3.454041 2.382721 3.124298 1.444027 2.018755 18 C 3.858250 2.482037 2.794523 2.927627 3.409519 19 H 4.124257 3.454565 3.788799 3.941729 4.478656 20 H 4.895822 2.720153 2.573160 3.321452 3.517297 21 C 3.291725 2.927631 3.409530 2.482037 2.794519 22 H 4.226633 3.321462 3.517316 2.720155 2.573158 23 H 3.309772 3.941731 4.478666 3.454565 3.788797 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 O 4.332185 2.768848 0.000000 14 C 3.878936 3.878947 1.440270 0.000000 15 H 4.753914 4.753921 2.055017 1.098905 0.000000 16 H 3.918078 3.918095 2.086450 1.099713 1.864928 17 O 2.768845 4.332191 2.304675 1.440270 2.055016 18 C 3.516390 2.217082 3.790480 4.520252 5.517153 19 H 4.187194 2.529232 4.635919 5.363874 6.397688 20 H 4.216763 2.560078 4.083515 5.004738 5.893009 21 C 2.217083 3.516391 4.234624 4.520251 5.517152 22 H 2.560077 4.216767 4.695405 5.004740 5.893012 23 H 2.529234 4.187190 5.178767 5.363869 6.397685 16 17 18 19 20 16 H 0.000000 17 O 2.086451 0.000000 18 C 4.651115 4.234623 0.000000 19 H 5.325304 5.178771 1.104452 0.000000 20 H 5.329771 4.695397 1.102751 1.764854 0.000000 21 C 4.651110 3.790480 1.546551 2.189771 2.195617 22 H 5.329769 4.083514 2.195617 2.915983 2.330785 23 H 5.325295 4.635919 2.189771 2.311779 2.915986 21 22 23 21 C 0.000000 22 H 1.102751 0.000000 23 H 1.104452 1.764854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267739 1.1684939 1.0611300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04402 -0.96513 -0.96060 1 1 C 1S 0.18636 -0.23379 0.03720 0.40553 0.16681 2 1PX -0.00714 -0.02692 -0.00493 0.00434 0.00991 3 1PY 0.04464 -0.05453 -0.02885 0.13048 -0.12683 4 1PZ -0.07817 0.07968 -0.02209 0.03202 -0.07905 5 2 C 1S 0.23211 -0.27102 0.11100 0.00650 0.43033 6 1PX -0.03470 -0.05172 -0.04117 0.03776 0.01610 7 1PY 0.07920 -0.07872 -0.00673 0.02619 -0.02832 8 1PZ -0.01058 -0.00202 -0.01343 0.17164 -0.01704 9 3 C 1S 0.23211 -0.27102 -0.11100 0.00650 -0.43033 10 1PX -0.03470 -0.05172 0.04117 0.03776 -0.01611 11 1PY -0.07920 0.07872 -0.00673 -0.02619 -0.02832 12 1PZ -0.01058 -0.00202 0.01343 0.17164 0.01705 13 4 C 1S 0.18636 -0.23379 -0.03720 0.40553 -0.16680 14 1PX -0.00714 -0.02692 0.00493 0.00434 -0.00992 15 1PY -0.04464 0.05454 -0.02885 -0.13048 -0.12683 16 1PZ -0.07817 0.07968 0.02209 0.03202 0.07905 17 5 H 1S 0.04956 -0.06536 0.01751 0.16352 0.08315 18 6 H 1S 0.04956 -0.06535 -0.01751 0.16352 -0.08314 19 7 C 1S 0.33690 -0.03950 0.18854 -0.31428 0.17605 20 1PX -0.05474 -0.18242 -0.11480 0.00625 0.11473 21 1PY 0.06919 0.00226 -0.10435 -0.03598 -0.10012 22 1PZ 0.08050 0.00078 0.06287 0.07148 0.02903 23 8 H 1S 0.10649 -0.02198 0.07520 -0.16467 0.08890 24 9 C 1S 0.33690 -0.03950 -0.18854 -0.31428 -0.17605 25 1PX -0.05474 -0.18242 0.11480 0.00626 -0.11473 26 1PY -0.06919 -0.00226 -0.10436 0.03598 -0.10012 27 1PZ 0.08050 0.00078 -0.06287 0.07148 -0.02903 28 10 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08890 29 11 H 1S 0.07151 -0.08577 -0.05453 -0.00643 -0.20687 30 12 H 1S 0.07151 -0.08577 0.05453 -0.00644 0.20687 31 13 O 1S 0.35824 0.34673 0.60363 0.01733 -0.18710 32 1PX 0.08949 -0.01295 0.08237 -0.16267 0.08213 33 1PY 0.15966 0.13615 0.07759 0.05784 -0.04049 34 1PZ 0.00448 0.02170 0.00265 0.12183 -0.03391 35 14 C 1S 0.25577 0.27682 0.00000 0.30447 0.00000 36 1PX 0.12899 0.08088 0.00000 -0.02957 0.00000 37 1PY 0.00000 0.00000 -0.25044 0.00000 0.12148 38 1PZ -0.08825 -0.09113 0.00000 0.02280 0.00000 39 15 H 1S 0.06989 0.09616 0.00000 0.14397 0.00000 40 16 H 1S 0.09313 0.08481 0.00000 0.14898 0.00000 41 17 O 1S 0.35824 0.34673 -0.60363 0.01733 0.18710 42 1PX 0.08949 -0.01295 -0.08237 -0.16267 -0.08213 43 1PY -0.15966 -0.13615 0.07759 -0.05784 -0.04049 44 1PZ 0.00448 0.02171 -0.00265 0.12183 0.03391 45 18 C 1S 0.15686 -0.28628 0.03047 -0.07632 0.22737 46 1PX -0.05716 0.06242 -0.01676 0.01078 -0.07475 47 1PY 0.02734 -0.04721 -0.01895 -0.00882 -0.13150 48 1PZ 0.02226 -0.03398 0.00462 0.05673 0.03267 49 19 H 1S 0.05402 -0.10951 0.01240 -0.01300 0.10527 50 20 H 1S 0.05818 -0.10692 0.01545 -0.06232 0.10920 51 21 C 1S 0.15686 -0.28628 -0.03047 -0.07632 -0.22738 52 1PX -0.05716 0.06242 0.01676 0.01078 0.07475 53 1PY -0.02734 0.04721 -0.01895 0.00883 -0.13150 54 1PZ 0.02226 -0.03399 -0.00462 0.05673 -0.03266 55 22 H 1S 0.05818 -0.10692 -0.01545 -0.06232 -0.10921 56 23 H 1S 0.05402 -0.10951 -0.01240 -0.01300 -0.10527 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S -0.24286 -0.11356 -0.09912 -0.15133 0.31420 2 1PX 0.03837 -0.02970 -0.02626 0.01153 -0.01462 3 1PY -0.07583 -0.04374 0.07198 -0.18202 -0.22666 4 1PZ -0.01202 -0.05685 0.00639 -0.19079 0.00001 5 2 C 1S -0.02883 0.08353 -0.05506 0.34754 0.09685 6 1PX 0.15357 -0.07589 -0.18707 -0.00987 -0.11767 7 1PY -0.01448 0.02064 0.00706 -0.12655 -0.00992 8 1PZ -0.07392 -0.07125 -0.09354 0.01803 0.23869 9 3 C 1S -0.02883 0.08353 0.05506 0.34754 -0.09685 10 1PX 0.15357 -0.07589 0.18707 -0.00987 0.11768 11 1PY 0.01447 -0.02064 0.00706 0.12656 -0.00993 12 1PZ -0.07391 -0.07125 0.09354 0.01803 -0.23869 13 4 C 1S -0.24286 -0.11356 0.09912 -0.15133 -0.31420 14 1PX 0.03837 -0.02970 0.02626 0.01153 0.01462 15 1PY 0.07583 0.04374 0.07198 0.18201 -0.22666 16 1PZ -0.01202 -0.05685 -0.00639 -0.19079 -0.00001 17 5 H 1S -0.09662 -0.06186 -0.06667 -0.09512 0.22656 18 6 H 1S -0.09662 -0.06186 0.06667 -0.09512 -0.22656 19 7 C 1S -0.20465 0.18187 0.32928 -0.15488 -0.06310 20 1PX 0.01935 0.16850 -0.04347 0.08889 0.00315 21 1PY -0.02370 0.12980 -0.17184 -0.18281 0.03091 22 1PZ -0.01494 -0.03569 -0.03849 0.16095 0.07114 23 8 H 1S -0.07575 0.07404 0.20382 -0.11081 -0.07557 24 9 C 1S -0.20465 0.18187 -0.32928 -0.15487 0.06310 25 1PX 0.01934 0.16850 0.04347 0.08889 -0.00315 26 1PY 0.02369 -0.12980 -0.17184 0.18282 0.03091 27 1PZ -0.01494 -0.03569 0.03850 0.16095 -0.07114 28 10 H 1S -0.07575 0.07404 -0.20382 -0.11081 0.07557 29 11 H 1S -0.00815 0.02290 0.03011 0.22986 -0.05673 30 12 H 1S -0.00815 0.02290 -0.03011 0.22986 0.05673 31 13 O 1S 0.05931 -0.34430 -0.11169 0.14493 -0.01153 32 1PX -0.15467 -0.10684 0.28146 -0.02292 -0.02041 33 1PY 0.06607 0.14259 -0.06168 -0.10015 0.00764 34 1PZ 0.08367 0.10703 -0.17337 0.07487 0.04787 35 14 C 1S 0.28540 0.44806 0.00000 -0.03720 0.00000 36 1PX -0.03478 -0.10160 0.00000 0.00643 0.00000 37 1PY 0.00000 0.00000 0.24429 0.00000 -0.02792 38 1PZ -0.01587 0.10590 0.00000 0.01452 0.00000 39 15 H 1S 0.14325 0.24088 0.00000 -0.02217 0.00000 40 16 H 1S 0.10679 0.24342 0.00000 -0.01271 0.00000 41 17 O 1S 0.05932 -0.34430 0.11169 0.14493 0.01153 42 1PX -0.15467 -0.10684 -0.28147 -0.02291 0.02041 43 1PY -0.06607 -0.14259 -0.06167 0.10016 0.00764 44 1PZ 0.08367 0.10703 0.17337 0.07487 -0.04787 45 18 C 1S 0.40895 -0.14002 -0.21834 -0.11661 -0.30445 46 1PX 0.06024 -0.08879 -0.02130 -0.13932 -0.03993 47 1PY 0.08166 -0.03759 0.11856 -0.11914 0.16062 48 1PZ -0.02959 -0.00848 -0.02724 0.08558 0.06082 49 19 H 1S 0.18764 -0.09832 -0.13922 -0.06777 -0.16872 50 20 H 1S 0.18850 -0.05697 -0.10732 -0.08611 -0.20879 51 21 C 1S 0.40895 -0.14002 0.21834 -0.11661 0.30445 52 1PX 0.06024 -0.08879 0.02130 -0.13932 0.03993 53 1PY -0.08166 0.03759 0.11856 0.11914 0.16061 54 1PZ -0.02959 -0.00848 0.02723 0.08557 -0.06082 55 22 H 1S 0.18850 -0.05697 0.10732 -0.08611 0.20879 56 23 H 1S 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19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 O 1S 1.85963 32 1PX 0.00000 1.39270 33 1PY 0.00000 0.00000 1.44178 34 1PZ 0.00000 0.00000 0.00000 1.78981 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12130 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.85963 42 1PX 0.00000 1.39270 43 1PY 0.00000 0.00000 1.44179 44 1PZ 0.00000 0.00000 0.00000 1.78981 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.09421 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 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orbital populations: 1 1 1 C 1S 1.11708 2 1PX 1.00856 3 1PY 1.00972 4 1PZ 1.02372 5 2 C 1S 1.09984 6 1PX 0.96461 7 1PY 1.07683 8 1PZ 0.98122 9 3 C 1S 1.09984 10 1PX 0.96461 11 1PY 1.07683 12 1PZ 0.98122 13 4 C 1S 1.11708 14 1PX 1.00856 15 1PY 1.00972 16 1PZ 1.02372 17 5 H 1S 0.85460 18 6 H 1S 0.85460 19 7 C 1S 1.12688 20 1PX 0.79848 21 1PY 0.96707 22 1PZ 1.00668 23 8 H 1S 0.86271 24 9 C 1S 1.12688 25 1PX 0.79848 26 1PY 0.96706 27 1PZ 1.00668 28 10 H 1S 0.86271 29 11 H 1S 0.85897 30 12 H 1S 0.85897 31 13 O 1S 1.85963 32 1PX 1.39270 33 1PY 1.44178 34 1PZ 1.78981 35 14 C 1S 1.12130 36 1PX 0.98462 37 1PY 0.68514 38 1PZ 0.98223 39 15 H 1S 0.86575 40 16 H 1S 0.88392 41 17 O 1S 1.85963 42 1PX 1.39270 43 1PY 1.44179 44 1PZ 1.78981 45 18 C 1S 1.09421 46 1PX 1.05252 47 1PY 1.00224 48 1PZ 1.12220 49 19 H 1S 0.85861 50 20 H 1S 0.86785 51 21 C 1S 1.09421 52 1PX 1.05252 53 1PY 1.00223 54 1PZ 1.12220 55 22 H 1S 0.86785 56 23 H 1S 0.85861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159083 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159085 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862710 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899107 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862709 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 6.483927 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.773287 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865745 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.883921 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483927 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271159 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858614 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867850 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271159 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867850 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858614 Mulliken charges: 1 1 C -0.159083 2 C -0.122499 3 C -0.122499 4 C -0.159085 5 H 0.145401 6 H 0.145401 7 C 0.100893 8 H 0.137290 9 C 0.100893 10 H 0.137291 11 H 0.141026 12 H 0.141026 13 O -0.483927 14 C 0.226713 15 H 0.134255 16 H 0.116079 17 O -0.483927 18 C -0.271159 19 H 0.141386 20 H 0.132150 21 C -0.271159 22 H 0.132150 23 H 0.141386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013683 2 C 0.018527 3 C 0.018527 4 C -0.013684 7 C 0.238183 9 C 0.238183 13 O -0.483927 14 C 0.477046 17 O -0.483927 18 C 0.002377 21 C 0.002377 APT charges: 1 1 C -0.159083 2 C -0.122499 3 C -0.122499 4 C -0.159085 5 H 0.145401 6 H 0.145401 7 C 0.100893 8 H 0.137290 9 C 0.100893 10 H 0.137291 11 H 0.141026 12 H 0.141026 13 O -0.483927 14 C 0.226713 15 H 0.134255 16 H 0.116079 17 O -0.483927 18 C -0.271159 19 H 0.141386 20 H 0.132150 21 C -0.271159 22 H 0.132150 23 H 0.141386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013683 2 C 0.018527 3 C 0.018527 4 C -0.013684 7 C 0.238183 9 C 0.238183 13 O -0.483927 14 C 0.477046 17 O -0.483927 18 C 0.002377 21 C 0.002377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0000 Z= -0.0532 Tot= 2.2732 N-N= 3.879871815011D+02 E-N=-6.995766062014D+02 KE=-3.767438632328D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160865 -1.096090 2 O -1.105649 -1.060590 3 O -1.044015 -0.880838 4 O -0.965130 -0.968947 5 O -0.960599 -0.977914 6 O -0.952139 -0.970372 7 O -0.857263 -0.813599 8 O -0.802426 -0.762376 9 O -0.776101 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665869 12 O -0.639192 -0.620196 13 O -0.637546 -0.600647 14 O -0.617101 -0.571960 15 O -0.586814 -0.570275 16 O -0.558310 -0.553477 17 O -0.538781 -0.536010 18 O -0.519187 -0.512630 19 O -0.514950 -0.473706 20 O -0.509286 -0.489397 21 O -0.488228 -0.484704 22 O -0.485450 -0.504010 23 O -0.472104 -0.407356 24 O -0.469545 -0.454709 25 O -0.442201 -0.413399 26 O -0.418465 -0.423984 27 O -0.415921 -0.435090 28 O -0.380616 -0.365299 29 O -0.378898 -0.316803 30 O -0.350357 -0.319440 31 V 0.037034 -0.293500 32 V 0.061541 -0.199144 33 V 0.081771 -0.167068 34 V 0.113616 -0.178107 35 V 0.122884 -0.229320 36 V 0.126011 -0.214234 37 V 0.132962 -0.196248 38 V 0.135859 -0.212060 39 V 0.141738 -0.219163 40 V 0.148373 -0.205002 41 V 0.155024 -0.244251 42 V 0.165021 -0.119973 43 V 0.171564 -0.229256 44 V 0.190361 -0.272723 45 V 0.191048 -0.275536 46 V 0.195644 -0.269788 47 V 0.200166 -0.243904 48 V 0.203339 -0.252155 49 V 0.208833 -0.260443 50 V 0.209826 -0.273716 51 V 0.212797 -0.248365 52 V 0.224449 -0.266563 53 V 0.224962 -0.246065 54 V 0.227064 -0.257683 55 V 0.227441 -0.255289 56 V 0.230149 -0.230099 Total kinetic energy from orbitals=-3.767438632328D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 0.000 43.105 This type of calculation cannot be archived. A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:59:40 2018.