Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16544. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Endo\TS_PM6_IRC.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 2.40399 -0.0004 0.32807 C 0.62255 0.70008 -0.95557 C 0.62243 -0.69929 -0.95619 H 2.23786 -0.00078 1.41328 H 0.29559 1.41512 -1.68609 H 0.29477 -1.41367 -1.687 H 3.44949 -0.00048 -0.00462 O 1.7489 -1.16434 -0.24424 O 1.74937 1.16418 -0.2434 C -0.60023 0.7035 1.45274 C -0.60042 -0.70441 1.45234 C -0.99085 -1.35674 0.29064 C -2.08127 -0.77091 -0.57432 C -2.08079 0.77165 -0.57412 C -0.99017 1.35658 0.29126 H -0.13841 1.24864 2.27065 H -0.13856 -1.25012 2.26984 H -0.83645 -2.43006 0.18808 H -2.01907 -1.1566 -1.6087 H -2.0181 1.15752 -1.60839 H -0.83568 2.42999 0.18955 H -3.05424 1.13748 -0.1823 H -3.05486 -1.13622 -0.18235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403993 -0.000395 0.328067 2 6 0 0.622547 0.700080 -0.955567 3 6 0 0.622429 -0.699289 -0.956192 4 1 0 2.237860 -0.000782 1.413279 5 1 0 0.295593 1.415119 -1.686093 6 1 0 0.294767 -1.413669 -1.687003 7 1 0 3.449492 -0.000484 -0.004623 8 8 0 1.748903 -1.164340 -0.244235 9 8 0 1.749367 1.164182 -0.243398 10 6 0 -0.600227 0.703498 1.452739 11 6 0 -0.600419 -0.704406 1.452339 12 6 0 -0.990848 -1.356736 0.290636 13 6 0 -2.081271 -0.770913 -0.574315 14 6 0 -2.080785 0.771654 -0.574116 15 6 0 -0.990169 1.356581 0.291260 16 1 0 -0.138413 1.248642 2.270647 17 1 0 -0.138555 -1.250124 2.269841 18 1 0 -0.836453 -2.430061 0.188082 19 1 0 -2.019067 -1.156595 -1.608697 20 1 0 -2.018103 1.157523 -1.608385 21 1 0 -0.835678 2.429992 0.189551 22 1 0 -3.054242 1.137479 -0.182302 23 1 0 -3.054865 -1.136224 -0.182347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304763 0.000000 3 C 2.304722 1.399369 0.000000 4 H 1.097855 2.951589 2.951597 0.000000 5 H 3.241276 1.073242 2.260597 3.922153 0.000000 6 H 3.241402 2.260613 1.073213 3.922194 2.828788 7 H 1.097156 3.063773 3.063674 1.865073 3.844262 8 O 1.453080 2.291448 1.411417 2.083338 3.293125 9 O 1.453047 1.411488 2.291416 2.083350 2.063443 10 C 3.284157 2.700949 3.043953 2.924432 3.340833 11 C 3.284221 3.044050 2.701186 2.924456 3.891655 12 C 3.655955 2.895955 2.142307 3.677430 3.639446 13 C 4.639567 3.101581 2.731475 4.816485 3.415299 14 C 4.639313 2.731050 3.101132 4.816336 2.701428 15 C 3.655554 2.141594 2.895377 3.677164 2.359351 16 H 3.434755 3.359827 3.845232 2.818300 3.983951 17 H 3.434656 3.845235 3.360030 2.818138 4.789720 18 H 4.052575 3.637911 2.536389 4.105351 4.424869 19 H 4.965009 3.294229 2.759056 5.346931 3.460831 20 H 4.964429 2.758343 3.293253 5.346526 2.329288 21 H 4.052337 2.535806 3.637472 4.105217 2.414080 22 H 5.598889 3.782596 4.182168 5.643391 3.682372 23 H 5.599086 4.182492 3.783152 5.643420 4.471708 6 7 8 9 10 6 H 0.000000 7 H 3.844448 0.000000 8 O 2.063554 2.074603 0.000000 9 O 3.293201 2.074581 2.328522 0.000000 10 C 3.891194 4.361160 3.447746 2.934229 0.000000 11 C 3.340641 4.361195 2.934147 3.447991 1.407904 12 C 2.359471 4.652227 2.798096 3.761515 2.397422 13 C 2.701253 5.613150 3.864450 4.304403 2.911413 14 C 3.414294 5.612885 4.303882 3.864391 2.510944 15 C 3.638526 4.651856 3.760893 2.797845 1.388382 16 H 4.789419 4.428344 3.963468 3.145039 1.086015 17 H 3.983859 4.428190 3.144906 3.963520 2.167357 18 H 2.414261 4.930447 2.910844 4.448733 3.387381 19 H 2.329388 5.815048 4.007420 4.631538 3.852978 20 H 3.459274 5.814433 4.630582 4.007127 3.403967 21 H 4.424149 4.930274 4.448309 2.910701 2.152176 22 H 4.470832 6.604929 5.326576 4.804072 2.980585 23 H 3.682526 6.605161 4.804249 5.326935 3.476109 11 12 13 14 15 11 C 0.000000 12 C 1.388353 0.000000 13 C 2.510911 1.510083 0.000000 14 C 2.911487 2.542794 1.542567 0.000000 15 C 2.397431 2.713317 2.542824 1.510119 0.000000 16 H 2.167366 3.381580 3.993383 3.477500 2.157571 17 H 1.086018 2.157550 3.477501 3.993487 3.381559 18 H 2.152195 1.089212 2.209885 3.518563 3.791165 19 H 3.403965 2.169045 1.105697 2.189135 3.314290 20 H 3.852874 3.314066 2.189099 1.105684 2.169084 21 H 3.387393 3.791254 3.518634 2.209879 1.089231 22 H 3.476469 3.271448 2.177684 1.111290 2.129005 23 H 2.980431 2.128968 1.111295 2.177685 3.271292 16 17 18 19 20 16 H 0.000000 17 H 2.498766 0.000000 18 H 4.284529 2.492596 0.000000 19 H 4.936733 4.311395 2.499741 0.000000 20 H 4.311430 4.936608 4.182625 2.314118 0.000000 21 H 2.492534 4.284488 4.860053 4.183027 2.499976 22 H 3.812004 4.496097 4.217003 2.892916 1.762867 23 H 4.495604 3.811963 2.594722 1.762886 2.893049 21 22 23 21 H 0.000000 22 H 2.594396 0.000000 23 H 4.216752 2.273703 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): 1.9533688 1.0814655 0.9943195 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.542888395374 -0.000746441822 0.619956783237 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 1.176443334850 1.322959471111 -1.805759931623 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 1.176220347166 -1.321464697739 -1.806941010456 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 H4 Shell 4 S 6 bf 13 - 13 4.228942523739 -0.001477765836 2.670710259358 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 H5 Shell 5 S 6 bf 14 - 14 0.558589816798 2.674187355443 -3.186254004576 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 15 - 15 0.557028903012 -2.671447252550 -3.187973655356 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 H7 Shell 7 S 6 bf 16 - 16 6.518595177580 -0.000914627448 -0.008736203912 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 O8 Shell 8 SP 6 bf 17 - 20 3.304947702982 -2.200283725564 -0.461537262065 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 O9 Shell 9 SP 6 bf 21 - 24 3.305824535908 2.199985148835 -0.459955561292 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 C10 Shell 10 SP 6 bf 25 - 28 -1.134264647564 1.329418555033 2.745278852562 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.134627474981 -1.331134426361 2.744522962109 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 C12 Shell 12 SP 6 bf 33 - 36 -1.872431359317 -2.563859474627 0.549222444357 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 C13 Shell 13 SP 6 bf 37 - 40 -3.933032198317 -1.456814442281 -1.085298064008 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 C14 Shell 14 SP 6 bf 41 - 44 -3.932113791416 1.458214729346 -1.084922008508 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 C15 Shell 15 SP 6 bf 45 - 48 -1.871148235273 2.563566567076 0.550401633464 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 H16 Shell 16 S 6 bf 49 - 49 -0.261562663231 2.359591418019 4.290900974458 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 H17 Shell 17 S 6 bf 50 - 50 -0.261831004342 -2.362391992148 4.289377855195 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 H18 Shell 18 S 6 bf 51 - 51 -1.580667093031 -4.592149776206 0.355423470525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -3.815483673947 -2.185647796665 -3.039996760795 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 53 - 53 -3.813661977955 2.187401462516 -3.039407166241 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 H21 Shell 21 S 6 bf 54 - 54 -1.579202555278 4.592019385103 0.358199478215 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 H22 Shell 22 S 6 bf 55 - 55 -5.771680923557 2.149523791909 -0.344500853477 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 -5.772858222938 -2.147152185612 -0.344585891153 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 382.1437580349 Hartrees. Integral buffers will 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) = -0.615376270508E-02 A.U. after 16 cycles NFock= 15 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=2.39D-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=8.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-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 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -0.52880 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16242 0.16810 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 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 -0.96428 -0.95368 1 1 C 1S 0.32742 -0.12256 0.00009 0.32581 0.30499 2 1PX -0.15188 0.02442 0.00002 0.02602 0.03261 3 1PY 0.00006 0.00001 0.24857 0.00002 0.00005 4 1PZ -0.11808 0.03799 0.00007 0.03216 0.00051 5 2 C 1S 0.29771 0.08231 0.15949 -0.34016 -0.26045 6 1PX 0.13705 -0.09795 0.12181 0.00287 -0.00096 7 1PY -0.07181 -0.01738 0.11259 0.07167 0.05836 8 1PZ 0.09570 -0.00355 0.07642 0.05885 0.00782 9 3 C 1S 0.29774 0.08223 -0.15944 -0.34006 -0.26031 10 1PX 0.13710 -0.09795 -0.12174 0.00281 -0.00104 11 1PY 0.07167 0.01745 0.11275 -0.07179 -0.05847 12 1PZ 0.09580 -0.00358 -0.07636 0.05877 0.00777 13 4 H 1S 0.10655 -0.03310 0.00003 0.16312 0.12539 14 5 H 1S 0.07466 0.05562 0.06662 -0.15768 -0.09798 15 6 H 1S 0.07465 0.05561 -0.06659 -0.15758 -0.09784 16 7 H 1S 0.09841 -0.04773 0.00003 0.15050 0.14911 17 8 O 1S 0.46986 -0.14664 -0.62338 0.04729 0.07242 18 1PX -0.06619 -0.03278 0.06255 0.16025 0.15760 19 1PY 0.21025 -0.05236 -0.08798 0.04652 0.05133 20 1PZ -0.02411 -0.00930 0.02666 0.13811 0.10539 21 9 O 1S 0.46973 -0.14649 0.62347 0.04739 0.07258 22 1PX -0.06625 -0.03278 -0.06256 0.16029 0.15768 23 1PY -0.21019 0.05236 -0.08802 -0.04671 -0.05152 24 1PZ -0.02423 -0.00928 -0.02668 0.13809 0.10539 25 10 C 1S 0.07834 0.31891 0.02252 0.34717 -0.26116 26 1PX 0.00693 -0.04181 0.00278 0.00626 -0.03269 27 1PY -0.01518 -0.05625 0.01638 -0.08258 0.06020 28 1PZ -0.03271 -0.10653 -0.01276 0.00631 -0.00102 29 11 C 1S 0.07834 0.31891 -0.02259 0.34747 -0.26079 30 1PX 0.00693 -0.04181 -0.00275 0.00624 -0.03276 31 1PY 0.01520 0.05632 0.01636 0.08236 -0.06046 32 1PZ -0.03269 -0.10648 0.01278 0.00623 -0.00122 33 12 C 1S 0.07847 0.34274 -0.04743 0.07224 -0.02262 34 1PX 0.01942 -0.03422 -0.01567 0.03920 -0.12766 35 1PY 0.02806 0.10655 0.00218 0.03776 -0.01313 36 1PZ -0.00057 0.01498 0.00397 0.14890 -0.11338 37 13 C 1S 0.05197 0.35851 -0.01642 -0.16210 0.36159 38 1PX 0.01963 0.06178 -0.00807 0.01092 -0.05257 39 1PY 0.00818 0.05599 0.01025 -0.02756 0.06875 40 1PZ 0.00953 0.05336 -0.00312 0.05530 -0.03073 41 14 C 1S 0.05198 0.35853 0.01632 -0.16245 0.36115 42 1PX 0.01963 0.06175 0.00806 0.01084 -0.05274 43 1PY -0.00819 -0.05603 0.01026 0.02733 -0.06897 44 1PZ 0.00953 0.05335 0.00312 0.05524 -0.03083 45 15 C 1S 0.07850 0.34278 0.04737 0.07161 -0.02343 46 1PX 0.01942 -0.03426 0.01570 0.03917 -0.12762 47 1PY -0.02807 -0.10654 0.00221 -0.03787 0.01322 48 1PZ -0.00059 0.01492 -0.00397 0.14889 -0.11338 49 16 H 1S 0.02534 0.09112 0.01098 0.14472 -0.11121 50 17 H 1S 0.02534 0.09112 -0.01100 0.14485 -0.11105 51 18 H 1S 0.02763 0.10991 -0.02650 0.00913 -0.00912 52 19 H 1S 0.02106 0.13598 -0.00918 -0.09974 0.16268 53 20 H 1S 0.02106 0.13601 0.00915 -0.09992 0.16247 54 21 H 1S 0.02765 0.10994 0.02649 0.00884 -0.00949 55 22 H 1S 0.01688 0.13861 0.00626 -0.06371 0.16925 56 23 H 1S 0.01688 0.13860 -0.00630 -0.06355 0.16944 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76551 1 1 C 1S 0.00055 0.44577 0.00002 -0.00002 0.03931 2 1PX 0.00005 0.09705 0.00006 0.00001 0.02293 3 1PY -0.06683 -0.00009 0.28200 0.06813 0.00010 4 1PZ 0.00002 0.08243 0.00010 0.00001 0.01778 5 2 C 1S 0.08283 0.24793 -0.34473 -0.06158 -0.04224 6 1PX -0.05080 -0.12913 -0.02474 -0.01351 -0.06125 7 1PY 0.05964 -0.21358 -0.23466 -0.04139 0.08073 8 1PZ 0.00340 -0.09970 0.04229 -0.01753 0.03669 9 3 C 1S -0.08368 0.24795 0.34480 0.06154 -0.04206 10 1PX 0.05071 -0.12909 0.02462 0.01348 -0.06120 11 1PY 0.05946 0.21369 -0.23459 -0.04143 -0.08088 12 1PZ -0.00324 -0.09953 -0.04247 0.01746 0.03658 13 4 H 1S 0.00026 0.23520 0.00000 -0.00001 0.01925 14 5 H 1S 0.07468 0.10067 -0.25991 -0.02595 0.01395 15 6 H 1S -0.07505 0.10071 0.25992 0.02596 0.01411 16 7 H 1S 0.00026 0.23733 0.00001 -0.00001 0.02863 17 8 O 1S 0.09234 -0.37000 -0.11800 -0.03470 0.03686 18 1PX 0.05400 0.09859 -0.30259 -0.08114 0.01424 19 1PY 0.02205 0.16914 -0.06428 -0.01487 -0.03694 20 1PZ 0.02413 0.08002 -0.23242 -0.04212 0.03665 21 9 O 1S -0.09226 -0.37008 0.11791 0.03477 0.03692 22 1PX -0.05346 0.09853 0.30257 0.08116 0.01448 23 1PY 0.02191 -0.16922 -0.06459 -0.01490 0.03685 24 1PZ -0.02369 0.07987 0.23233 0.04210 0.03686 25 10 C 1S 0.22643 -0.04026 0.13052 -0.27367 -0.19908 26 1PX -0.03158 0.01985 -0.01662 -0.02374 -0.07295 27 1PY 0.16128 0.00336 0.08809 -0.18286 0.22230 28 1PZ -0.09480 -0.00557 -0.01023 0.01480 -0.21597 29 11 C 1S -0.22647 -0.04014 -0.13039 0.27373 -0.19906 30 1PX 0.03162 0.01984 0.01668 0.02370 -0.07303 31 1PY 0.16121 -0.00344 0.08822 -0.18281 -0.22217 32 1PZ 0.09490 -0.00560 0.01037 -0.01485 -0.21610 33 12 C 1S -0.45036 -0.01725 -0.08690 0.05581 0.36695 34 1PX 0.02337 0.03108 0.02987 0.18351 0.01683 35 1PY 0.01794 0.00423 -0.00673 0.00328 -0.13520 36 1PZ -0.01943 -0.02968 -0.10388 0.23224 -0.02726 37 13 C 1S -0.24922 -0.05801 -0.01004 -0.35330 -0.14476 38 1PX -0.06397 0.03202 0.00615 0.02919 0.16661 39 1PY 0.14721 -0.00954 0.00664 0.19064 -0.15119 40 1PZ -0.05243 -0.01770 -0.03334 0.03597 0.11401 41 14 C 1S 0.24957 -0.05805 0.01011 0.35335 -0.14468 42 1PX 0.06396 0.03203 -0.00623 -0.02911 0.16667 43 1PY 0.14709 0.00950 0.00651 0.19063 0.15109 44 1PZ 0.05250 -0.01773 0.03329 -0.03598 0.11410 45 15 C 1S 0.45040 -0.01738 0.08667 -0.05591 0.36695 46 1PX -0.02353 0.03110 -0.02994 -0.18347 0.01679 47 1PY 0.01794 -0.00426 -0.00690 0.00344 0.13521 48 1PZ 0.01943 -0.02975 0.10392 -0.23225 -0.02718 49 16 H 1S 0.10203 -0.01398 0.07696 -0.17634 -0.13885 50 17 H 1S -0.10203 -0.01391 -0.07689 0.17639 -0.13884 51 18 H 1S -0.21565 -0.00742 -0.02316 0.02651 0.25166 52 19 H 1S -0.11788 -0.01047 0.01808 -0.21518 -0.09227 53 20 H 1S 0.11801 -0.01047 -0.01805 0.21522 -0.09225 54 21 H 1S 0.21565 -0.00750 0.02299 -0.02657 0.25165 55 22 H 1S 0.11735 -0.04289 0.01547 0.19981 -0.09836 56 23 H 1S -0.11716 -0.04286 -0.01543 -0.19978 -0.09841 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.09629 0.00946 0.03681 -0.00005 0.12411 2 1PX 0.26675 -0.28872 -0.05808 -0.00014 0.19094 3 1PY -0.00009 -0.00004 -0.00014 -0.16707 -0.00029 4 1PZ 0.09169 0.34014 0.35267 -0.00012 0.27752 5 2 C 1S 0.06103 -0.01201 0.03059 -0.04220 0.04323 6 1PX -0.09783 -0.01035 -0.16209 0.12393 0.17895 7 1PY 0.25574 0.00584 0.10661 -0.03094 0.14728 8 1PZ -0.21768 0.18949 0.04909 0.05838 0.02779 9 3 C 1S 0.06104 -0.01202 0.03057 0.04214 0.04336 10 1PX -0.09795 -0.01034 -0.16220 -0.12403 0.17868 11 1PY -0.25555 -0.00600 -0.10663 -0.03069 -0.14742 12 1PZ -0.21788 0.18947 0.04894 -0.05847 0.02759 13 4 H 1S 0.09474 0.25504 0.25127 -0.00006 0.23575 14 5 H 1S 0.25942 -0.07176 0.07369 -0.09680 0.02675 15 6 H 1S 0.25944 -0.07172 0.07379 0.09679 0.02689 16 7 H 1S 0.19926 -0.24045 -0.08242 -0.00009 0.13921 17 8 O 1S 0.14880 -0.06995 0.10824 -0.02485 -0.07306 18 1PX 0.08774 -0.24893 -0.10142 0.14160 -0.24222 19 1PY -0.26458 0.04489 -0.20140 0.04044 -0.08567 20 1PZ -0.05539 0.19891 0.18916 0.12630 -0.14508 21 9 O 1S 0.14879 -0.06995 0.10823 0.02493 -0.07298 22 1PX 0.08783 -0.24889 -0.10140 -0.14144 -0.24243 23 1PY 0.26456 -0.04496 0.20128 0.04052 0.08599 24 1PZ -0.05521 0.19893 0.18925 -0.12613 -0.14517 25 10 C 1S 0.05640 -0.00353 -0.03821 0.21857 -0.01543 26 1PX 0.08939 0.15546 -0.01929 0.04435 -0.08011 27 1PY 0.03106 0.11671 -0.17269 0.12273 0.05501 28 1PZ 0.16904 0.13710 -0.17114 0.14088 -0.04026 29 11 C 1S 0.05637 -0.00350 -0.03814 -0.21855 -0.01557 30 1PX 0.08940 0.15546 -0.01925 -0.04431 -0.08018 31 1PY -0.03116 -0.11685 0.17275 0.12287 -0.05488 32 1PZ 0.16899 0.13705 -0.17099 -0.14084 -0.04045 33 12 C 1S -0.01961 0.00390 -0.05536 0.21926 -0.01718 34 1PX 0.04717 0.08960 0.03970 0.04697 -0.05506 35 1PY -0.14470 -0.18799 0.24663 -0.16939 0.00419 36 1PZ -0.05194 -0.04202 -0.07100 -0.13980 0.12704 37 13 C 1S -0.00587 0.01754 -0.00518 -0.17285 0.00355 38 1PX -0.00582 -0.06963 0.17209 0.17851 -0.25740 39 1PY -0.06729 -0.07296 0.13836 0.06649 0.01850 40 1PZ -0.14643 -0.15193 -0.00247 0.06923 0.26319 41 14 C 1S -0.00592 0.01753 -0.00524 0.17284 0.00370 42 1PX -0.00577 -0.06958 0.17209 -0.17814 -0.25766 43 1PY 0.06731 0.07304 -0.13849 0.06657 -0.01833 44 1PZ -0.14641 -0.15188 -0.00252 -0.06954 0.26312 45 15 C 1S -0.01962 0.00390 -0.05528 -0.21923 -0.01737 46 1PX 0.04725 0.08969 0.03970 -0.04695 -0.05517 47 1PY 0.14474 0.18794 -0.24658 -0.16948 -0.00424 48 1PZ -0.05183 -0.04190 -0.07120 0.13960 0.12713 49 16 H 1S 0.14209 0.14863 -0.16096 0.23329 -0.03031 50 17 H 1S 0.14206 0.14868 -0.16088 -0.23330 -0.03051 51 18 H 1S 0.09548 0.13323 -0.17547 0.23893 -0.02345 52 19 H 1S 0.11127 0.11458 -0.02557 -0.13281 -0.18416 53 20 H 1S 0.11125 0.11454 -0.02557 0.13299 -0.18408 54 21 H 1S 0.09548 0.13320 -0.17543 -0.23890 -0.02354 55 22 H 1S -0.01657 0.03089 -0.13475 0.18345 0.21558 56 23 H 1S -0.01657 0.03086 -0.13465 -0.18373 0.21539 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55265 -0.52880 -0.50293 -0.49928 1 1 C 1S 0.00009 0.09145 -0.02494 0.00013 -0.05311 2 1PX 0.00029 0.28155 0.06762 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16 H 1S 0.09738 0.01102 -0.07513 -0.03028 0.02026 50 17 H 1S -0.09750 0.01099 0.07514 -0.03030 0.02027 51 18 H 1S 0.02407 0.00791 0.19548 0.03518 0.00918 52 19 H 1S 0.03526 0.04551 0.08727 0.38970 0.01293 53 20 H 1S -0.03530 0.04553 -0.08717 0.38971 0.01292 54 21 H 1S -0.02408 0.00798 -0.19552 0.03512 0.00920 55 22 H 1S -0.08180 -0.03097 0.03109 -0.30995 -0.00606 56 23 H 1S 0.08196 -0.03095 -0.03117 -0.30994 -0.00606 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 1 1 C 1S -0.03179 0.07607 0.00020 -0.00002 -0.01212 2 1PX 0.00827 -0.01290 -0.00007 0.00001 0.00099 3 1PY 0.00000 0.00022 -0.06354 0.01198 -0.00002 4 1PZ -0.01529 -0.02994 -0.00010 0.00004 0.02882 5 2 C 1S 0.06861 -0.28791 0.10573 -0.02789 0.08289 6 1PX 0.00143 0.06305 -0.11904 0.01800 -0.01280 7 1PY 0.06523 -0.26491 0.33945 -0.07797 0.08406 8 1PZ -0.05050 0.17404 -0.28437 0.09601 -0.04700 9 3 C 1S 0.06860 -0.28721 -0.10735 0.02819 0.08290 10 1PX 0.00133 0.06269 0.11963 -0.01813 -0.01291 11 1PY 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0.00730 -0.04162 31 1PY 0.09676 0.02475 -0.07278 -0.08718 0.08154 32 1PZ 0.34746 0.05017 -0.00754 0.10954 -0.09652 33 12 C 1S 0.31182 0.02402 -0.00990 0.18426 -0.16779 34 1PX 0.00164 -0.01487 0.00121 0.07844 -0.06442 35 1PY 0.18269 0.11983 0.00049 0.00089 0.27488 36 1PZ 0.23134 0.02686 -0.04114 0.06893 0.05520 37 13 C 1S -0.06468 -0.10266 -0.05693 -0.07726 -0.17666 38 1PX 0.03226 0.05441 -0.05759 -0.19814 0.10714 39 1PY 0.03039 0.04882 0.01426 0.02289 0.07123 40 1PZ -0.19379 -0.05636 0.12596 0.30436 0.01485 41 14 C 1S -0.06467 -0.10294 0.05623 0.07710 -0.17699 42 1PX 0.03239 0.05424 0.05795 0.19829 0.10691 43 1PY -0.03034 -0.04890 0.01392 0.02279 -0.07128 44 1PZ -0.19381 -0.05587 -0.12623 -0.30429 0.01521 45 15 C 1S 0.31183 0.02391 0.01000 -0.18454 -0.16734 46 1PX 0.00157 -0.01490 -0.00136 -0.07849 -0.06435 47 1PY -0.18277 -0.11985 -0.00029 0.00050 -0.27506 48 1PZ 0.23130 0.02653 0.04130 -0.06889 0.05523 49 16 H 1S -0.18087 0.01230 0.00952 -0.08128 0.23774 50 17 H 1S -0.18084 0.01241 -0.00939 0.08161 0.23754 51 18 H 1S -0.04454 0.08735 -0.00941 -0.14748 0.38165 52 19 H 1S -0.11476 0.00096 0.14010 0.35373 0.13527 53 20 H 1S -0.11480 0.00150 -0.13998 -0.35357 0.13581 54 21 H 1S -0.04463 0.08734 0.01000 0.14811 0.38140 55 22 H 1S 0.15600 0.14841 0.05166 0.21465 0.20180 56 23 H 1S 0.15592 0.14850 -0.05073 -0.21450 0.20186 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.00001 -0.00031 0.00000 0.00002 0.01391 2 1PX 0.00000 0.00087 0.00000 0.00000 -0.00216 3 1PY -0.00872 0.00000 -0.00804 0.00699 -0.00001 4 1PZ 0.00001 -0.00203 0.00000 0.00002 0.01399 5 2 C 1S 0.02093 -0.01838 0.02272 -0.00308 -0.01988 6 1PX -0.02974 -0.00660 -0.00788 0.01242 -0.00024 7 1PY 0.04309 -0.01627 0.03877 -0.02334 -0.01861 8 1PZ -0.03078 0.00897 -0.02842 0.00085 0.00406 9 3 C 1S -0.02093 -0.01838 -0.02276 0.00303 -0.01989 10 1PX 0.02977 -0.00654 0.00792 -0.01244 -0.00020 11 1PY 0.04305 0.01633 0.03878 -0.02329 0.01867 12 1PZ 0.03081 0.00902 0.02848 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0.06972 0.07200 -0.17037 -0.10053 33 12 C 1S 0.28311 -0.16814 0.06240 -0.20126 0.11951 34 1PX 0.03034 0.03764 0.07974 -0.03090 0.11803 35 1PY -0.01507 0.23341 0.07720 0.28179 -0.07779 36 1PZ 0.17189 0.07488 0.13980 0.02086 0.18135 37 13 C 1S -0.14402 0.29001 0.35747 -0.10990 0.16077 38 1PX 0.17272 -0.11040 -0.17357 0.06845 -0.01497 39 1PY 0.01889 -0.18685 -0.07767 -0.07540 -0.09205 40 1PZ -0.20606 -0.07619 -0.12891 0.01657 -0.03432 41 14 C 1S 0.14383 0.29018 -0.35728 0.11034 0.16029 42 1PX -0.17266 -0.11042 0.17343 -0.06853 -0.01486 43 1PY 0.01886 0.18703 -0.07768 -0.07508 0.09230 44 1PZ 0.20601 -0.07620 0.12888 -0.01677 -0.03450 45 15 C 1S -0.28311 -0.16819 -0.06251 0.20131 0.11934 46 1PX -0.03029 0.03764 -0.07966 0.03116 0.11780 47 1PY -0.01525 -0.23375 0.07713 0.28170 0.07645 48 1PZ -0.17182 0.07481 -0.13970 -0.02023 0.18164 49 16 H 1S -0.16378 -0.10084 -0.09614 -0.25862 0.41073 50 17 H 1S 0.16396 -0.10106 0.09604 0.25939 0.41128 51 18 H 1S -0.21881 0.32308 0.02747 0.35927 -0.14110 52 19 H 1S -0.08185 -0.27160 -0.32671 0.05084 -0.13122 53 20 H 1S 0.08197 -0.27173 0.32653 -0.05126 -0.13115 54 21 H 1S 0.21907 0.32332 -0.02724 -0.35918 -0.14000 55 22 H 1S -0.31034 -0.27290 0.32959 -0.08920 -0.10962 56 23 H 1S 0.31055 -0.27267 -0.32977 0.08892 -0.10995 56 V Eigenvalues -- 0.24107 1 1 C 1S 0.00002 2 1PX 0.00000 3 1PY -0.00035 4 1PZ 0.00002 5 2 C 1S 0.00300 6 1PX -0.00580 7 1PY -0.00576 8 1PZ 0.00641 9 3 C 1S -0.00305 10 1PX 0.00579 11 1PY -0.00570 12 1PZ -0.00640 13 4 H 1S -0.00003 14 5 H 1S 0.00333 15 6 H 1S -0.00323 16 7 H 1S 0.00000 17 8 O 1S -0.00028 18 1PX -0.00082 19 1PY 0.00032 20 1PZ 0.00200 21 9 O 1S 0.00029 22 1PX 0.00081 23 1PY 0.00032 24 1PZ -0.00202 25 10 C 1S 0.00446 26 1PX -0.19510 27 1PY -0.22620 28 1PZ -0.36360 29 11 C 1S -0.00535 30 1PX 0.19488 31 1PY -0.22576 32 1PZ 0.36318 33 12 C 1S 0.06565 34 1PX -0.04388 35 1PY 0.25857 36 1PZ 0.06660 37 13 C 1S -0.09213 38 1PX -0.03124 39 1PY -0.03878 40 1PZ -0.07049 41 14 C 1S 0.09250 42 1PX 0.03118 43 1PY 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0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 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 46 47 48 49 50 46 1PX 0.95944 47 1PY 0.00000 1.04873 48 1PZ 0.00000 0.00000 0.96763 49 16 H 1S 0.00000 0.00000 0.00000 0.85668 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85669 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 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 18 H 1S 0.86793 52 19 H 1S 0.00000 0.87074 53 20 H 1S 0.00000 0.00000 0.87073 54 21 H 1S 0.00000 0.00000 0.00000 0.86795 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85782 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 1.12671 2 1PX 0.96815 3 1PY 0.68782 4 1PZ 1.00387 5 2 C 1S 1.12966 6 1PX 0.88915 7 1PY 0.97602 8 1PZ 0.99900 9 3 C 1S 1.12964 10 1PX 0.88922 11 1PY 0.97592 12 1PZ 0.99908 13 4 H 1S 0.87367 14 5 H 1S 0.82534 15 6 H 1S 0.82533 16 7 H 1S 0.87191 17 8 O 1S 1.85723 18 1PX 1.45285 19 1PY 1.40154 20 1PZ 1.71422 21 9 O 1S 1.85724 22 1PX 1.45281 23 1PY 1.40144 24 1PZ 1.71444 25 10 C 1S 1.10352 26 1PX 1.05087 27 1PY 1.00039 28 1PZ 1.01976 29 11 C 1S 1.10351 30 1PX 1.05075 31 1PY 1.00041 32 1PZ 1.01970 33 12 C 1S 1.12079 34 1PX 0.95954 35 1PY 1.04873 36 1PZ 0.96770 37 13 C 1S 1.08631 38 1PX 1.07750 39 1PY 1.00091 40 1PZ 1.09982 41 14 C 1S 1.08632 42 1PX 1.07750 43 1PY 1.00096 44 1PZ 1.09980 45 15 C 1S 1.12079 46 1PX 0.95944 47 1PY 1.04873 48 1PZ 0.96763 49 16 H 1S 0.85668 50 17 H 1S 0.85669 51 18 H 1S 0.86793 52 19 H 1S 0.87074 53 20 H 1S 0.87073 54 21 H 1S 0.86795 55 22 H 1S 0.85782 56 23 H 1S 0.85782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993833 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993857 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873666 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825343 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.871912 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425847 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174539 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174380 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096750 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264539 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264575 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096585 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856682 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856693 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867935 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870737 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870734 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867948 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857824 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857821 Mulliken charges: 1 1 C 0.213455 2 C 0.006167 3 C 0.006143 4 H 0.126334 5 H 0.174657 6 H 0.174673 7 H 0.128088 8 O -0.425847 9 O -0.425928 10 C -0.174539 11 C -0.174380 12 C -0.096750 13 C -0.264539 14 C -0.264575 15 C -0.096585 16 H 0.143318 17 H 0.143307 18 H 0.132065 19 H 0.129263 20 H 0.129266 21 H 0.132052 22 H 0.142176 23 H 0.142179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467877 2 C 0.180824 3 C 0.180815 8 O -0.425847 9 O -0.425928 10 C -0.031221 11 C -0.031074 12 C 0.035316 13 C 0.006903 14 C 0.006867 15 C 0.035467 APT charges: 1 1 C 0.213455 2 C 0.006167 3 C 0.006143 4 H 0.126334 5 H 0.174657 6 H 0.174673 7 H 0.128088 8 O -0.425847 9 O -0.425928 10 C -0.174539 11 C -0.174380 12 C -0.096750 13 C -0.264539 14 C -0.264575 15 C -0.096585 16 H 0.143318 17 H 0.143307 18 H 0.132065 19 H 0.129263 20 H 0.129266 21 H 0.132052 22 H 0.142176 23 H 0.142179 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467877 2 C 0.180824 3 C 0.180815 8 O -0.425847 9 O -0.425928 10 C -0.031221 11 C -0.031074 12 C 0.035316 13 C 0.006903 14 C 0.006867 15 C 0.035467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1528 Y= 0.0003 Z= -0.8207 Tot= 1.4151 N-N= 3.821437580349D+02 E-N=-6.880800533996D+02 KE=-3.752897293156D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023687 2 O -1.086773 -1.118409 3 O -1.057418 -0.868347 4 O -0.964276 -0.969605 5 O -0.953677 -0.967487 6 O -0.944920 -0.984032 7 O -0.867809 -0.803186 8 O -0.801069 -0.735987 9 O -0.787709 -0.817670 10 O -0.765505 -0.794925 11 O -0.658270 -0.633352 12 O -0.634234 -0.606758 13 O -0.621554 -0.602769 14 O -0.602483 -0.640944 15 O -0.583667 -0.555565 16 O -0.567811 -0.543488 17 O -0.552650 -0.507367 18 O -0.528800 -0.499502 19 O -0.502930 -0.527577 20 O -0.499281 -0.494004 21 O -0.493849 -0.487790 22 O -0.486203 -0.342738 23 O -0.463800 -0.415765 24 O -0.461726 -0.470810 25 O -0.443939 -0.404010 26 O -0.429382 -0.448087 27 O -0.423916 -0.445392 28 O -0.388787 -0.382047 29 O -0.308441 -0.370847 30 O -0.298960 -0.302339 31 V 0.016330 -0.300408 32 V 0.017880 -0.285191 33 V 0.061140 -0.190747 34 V 0.083463 -0.151134 35 V 0.089348 -0.257391 36 V 0.113457 -0.133734 37 V 0.143966 -0.214547 38 V 0.148817 -0.227470 39 V 0.162423 -0.159971 40 V 0.168103 -0.153988 41 V 0.173748 -0.219008 42 V 0.184886 -0.270747 43 V 0.185588 -0.196644 44 V 0.188630 -0.267232 45 V 0.192292 -0.245691 46 V 0.199758 -0.226018 47 V 0.207499 -0.259822 48 V 0.208363 -0.240233 49 V 0.212164 -0.257051 50 V 0.217987 -0.270276 51 V 0.219141 -0.261653 52 V 0.227084 -0.263246 53 V 0.230033 -0.261828 54 V 0.236033 -0.243495 55 V 0.239533 -0.246727 56 V 0.241074 -0.215535 Total kinetic energy from orbitals=-3.752897293156D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.136 0.004 83.071 -0.870 0.011 68.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000897 -0.000000238 0.000000147 2 6 -0.000009744 0.000010342 0.000022167 3 6 -0.000031917 -0.000008711 0.000024434 4 1 -0.000001359 -0.000000101 -0.000000190 5 1 -0.000003172 -0.000003122 -0.000008462 6 1 0.000008444 -0.000003597 -0.000007730 7 1 0.000000628 0.000000281 0.000001148 8 8 0.000010234 0.000000486 -0.000009502 9 8 0.000005116 -0.000000722 0.000000515 10 6 0.000014691 0.000010690 0.000005912 11 6 0.000010373 -0.000014189 -0.000001442 12 6 0.000016506 0.000002975 -0.000020766 13 6 -0.000003014 -0.000000505 0.000000768 14 6 -0.000005178 -0.000003046 0.000007299 15 6 0.000003413 0.000005572 -0.000025564 16 1 -0.000003208 0.000000974 0.000001532 17 1 -0.000006174 -0.000001490 0.000003976 18 1 -0.000004933 -0.000002562 0.000006229 19 1 0.000001159 0.000007393 0.000004252 20 1 0.000002042 -0.000001368 -0.000000600 21 1 -0.000001571 0.000001317 0.000002882 22 1 -0.000000574 0.000002470 -0.000002588 23 1 -0.000000864 -0.000002850 -0.000004419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031917 RMS 0.000008768 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 2.365295 -0.000388 0.323502 2 6 0 0.571966 0.707118 -0.948199 3 6 0 0.571859 -0.706320 -0.948836 4 1 0 2.199851 -0.000778 1.408844 5 1 0 0.272408 1.408336 -1.705969 6 1 0 0.271582 -1.406881 -1.706879 7 1 0 3.410807 -0.000477 -0.009342 8 8 0 1.710991 -1.163925 -0.249012 9 8 0 1.711454 1.163778 -0.248174 10 6 0 -0.636688 0.697877 1.451737 11 6 0 -0.636879 -0.698777 1.451340 12 6 0 -1.016296 -1.352805 0.273821 13 6 0 -2.119836 -0.771018 -0.578413 14 6 0 -2.119351 0.771771 -0.578214 15 6 0 -1.015605 1.352665 0.274434 16 1 0 -0.186922 1.251207 2.270893 17 1 0 -0.187068 -1.252677 2.270092 18 1 0 -0.872766 -2.428991 0.183944 19 1 0 -2.060740 -1.156184 -1.613486 20 1 0 -2.059781 1.157125 -1.613176 21 1 0 -0.872002 2.428934 0.185420 22 1 0 -3.090516 1.138341 -0.183236 23 1 0 -3.091140 -1.137077 -0.183285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309506 0.000000 3 C 2.309458 1.413438 0.000000 4 H 1.097879 2.950725 2.950729 0.000000 5 H 3.237813 1.075015 2.265986 3.924627 0.000000 6 H 3.237948 2.266014 1.074980 3.924676 2.815218 7 H 1.097215 3.072647 3.072538 1.864850 3.835733 8 O 1.452482 2.299356 1.413074 2.083359 3.287669 9 O 1.452448 1.413155 2.299320 2.083370 2.062966 10 C 3.282131 2.687121 3.032343 2.921628 3.361891 11 C 3.282196 3.032430 2.687368 2.921651 3.903246 12 C 3.642342 2.873881 2.105960 3.668768 3.633762 13 C 4.639366 3.093126 2.717834 4.816862 3.426923 14 C 4.639113 2.717399 3.092689 4.816715 2.719845 15 C 3.641929 2.105219 2.873299 3.668495 2.363064 16 H 3.445668 3.351790 3.843737 2.829714 4.006382 17 H 3.445577 3.843739 3.352011 2.829556 4.806368 18 H 4.050015 3.633755 2.517484 4.103361 4.428123 19 H 4.967652 3.293272 2.752220 5.349961 3.468270 20 H 4.967077 2.751508 3.292309 5.349562 2.347514 21 H 4.049786 2.516900 3.633330 4.103237 2.434881 22 H 5.596371 3.766284 4.171559 5.640949 3.701469 23 H 5.596568 4.171870 3.766853 5.640979 4.484546 6 7 8 9 10 6 H 0.000000 7 H 3.835928 0.000000 8 O 2.063081 2.073747 0.000000 9 O 3.287757 2.073724 2.327703 0.000000 10 C 3.902796 4.359434 3.445352 2.936074 0.000000 11 C 3.361705 4.359470 2.935993 3.445595 1.396654 12 C 2.363203 4.637695 2.783366 3.747838 2.395180 13 C 2.719676 5.612984 3.864986 4.304797 2.911853 14 C 3.425926 5.612720 4.304278 3.864927 2.514846 15 C 3.632843 4.637311 3.747205 2.783101 1.399416 16 H 4.806072 4.439577 3.973016 3.155499 1.086039 17 H 4.006300 4.439430 3.155375 3.973073 2.162528 18 H 2.435047 4.927884 2.909234 4.446674 3.382356 19 H 2.347615 5.817797 4.010960 4.634193 3.855004 20 H 3.466721 5.817187 4.633242 4.010672 3.410248 21 H 4.427421 4.927720 4.446259 2.909101 2.157658 22 H 4.483675 6.602602 5.325338 4.802477 2.981345 23 H 3.701626 6.602835 4.802656 5.325698 3.473426 11 12 13 14 15 11 C 0.000000 12 C 1.399379 0.000000 13 C 2.514811 1.510821 0.000000 14 C 2.911927 2.540968 1.542789 0.000000 15 C 2.395193 2.705470 2.541004 1.510861 0.000000 16 H 2.162537 3.384825 3.993006 3.475853 2.163991 17 H 1.086044 2.163965 3.475855 3.993113 3.384809 18 H 2.157678 1.089428 2.210259 3.518484 3.785433 19 H 3.410243 2.165976 1.105994 2.189117 3.309210 20 H 3.854903 3.308983 2.189081 1.105980 2.166013 21 H 3.382368 3.785524 3.518555 2.210250 1.089451 22 H 3.473784 3.273698 2.178081 1.110650 2.135568 23 H 2.981192 2.135524 1.110656 2.178082 3.273555 16 17 18 19 20 16 H 0.000000 17 H 2.503885 0.000000 18 H 4.285976 2.491166 0.000000 19 H 4.939142 4.313019 2.502413 0.000000 20 H 4.313055 4.939025 4.183165 2.313309 0.000000 21 H 2.491099 4.285937 4.857925 4.183567 2.502652 22 H 3.803465 4.490634 4.216526 2.893250 1.762809 23 H 4.490142 3.803427 2.593277 1.762829 2.893380 21 22 23 21 H 0.000000 22 H 2.592942 0.000000 23 H 4.216272 2.275417 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): 1.9575020 1.0844534 0.9968224 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 382.3024413209 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.071439 0.000010 -0.007988 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) = -0.737173514801E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-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=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-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 -0.000660012 0.000000630 -0.000320342 2 6 -0.010718880 0.007304938 0.009149453 3 6 -0.010734319 -0.007306435 0.009141683 4 1 -0.000009193 -0.000000195 -0.000017736 5 1 0.001150862 -0.000732240 -0.000917041 6 1 0.001162890 0.000725017 -0.000916693 7 1 -0.000062348 0.000000384 -0.000044160 8 8 0.000035270 0.000485092 -0.000701913 9 8 0.000029047 -0.000484945 -0.000690657 10 6 0.001383290 -0.005085632 0.003343163 11 6 0.001379868 0.005080065 0.003339459 12 6 0.010153237 0.002758274 -0.011323693 13 6 -0.000695224 -0.000109901 0.000139329 14 6 -0.000697891 0.000106919 0.000145618 15 6 0.010149138 -0.002745934 -0.011335979 16 1 -0.000802594 0.000161950 0.000282090 17 1 -0.000805935 -0.000162335 0.000284925 18 1 0.000007085 0.000072669 0.000071443 19 1 -0.000224757 0.000037199 -0.000020212 20 1 -0.000224207 -0.000031110 -0.000025173 21 1 0.000009651 -0.000073944 0.000068581 22 1 0.000087705 0.000052564 0.000174962 23 1 0.000087318 -0.000053029 0.000172894 ------------------------------------------------------------------- Cartesian Forces: Max 0.011335979 RMS 0.003938094 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 = 0.000015304 at pt 45 Maximum DWI gradient std dev = 0.025389264 at pt 33 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364494 -0.000389 0.323123 2 6 0 0.559520 0.715275 -0.937350 3 6 0 0.559399 -0.714487 -0.937990 4 1 0 2.199727 -0.000781 1.408602 5 1 0 0.287824 1.400540 -1.721569 6 1 0 0.287112 -1.399147 -1.722486 7 1 0 3.409994 -0.000472 -0.009952 8 8 0 1.711070 -1.163510 -0.249622 9 8 0 1.711525 1.163365 -0.248775 10 6 0 -0.635131 0.692021 1.455500 11 6 0 -0.635327 -0.692922 1.455107 12 6 0 -1.004354 -1.349503 0.260738 13 6 0 -2.120705 -0.771145 -0.578227 14 6 0 -2.120225 0.771900 -0.578023 15 6 0 -1.003668 1.349374 0.261346 16 1 0 -0.198021 1.253929 2.275444 17 1 0 -0.198219 -1.255400 2.274672 18 1 0 -0.872995 -2.428531 0.185097 19 1 0 -2.063848 -1.155611 -1.614020 20 1 0 -2.062898 1.156592 -1.613707 21 1 0 -0.872206 2.428470 0.186545 22 1 0 -3.089502 1.139098 -0.180933 23 1 0 -3.090124 -1.137844 -0.181005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314929 0.000000 3 C 2.314889 1.429762 0.000000 4 H 1.097913 2.950679 2.950686 0.000000 5 H 3.233562 1.076293 2.271803 3.926454 0.000000 6 H 3.233659 2.271877 1.076259 3.926478 2.799687 7 H 1.097274 3.081812 3.081715 1.864683 3.826279 8 O 1.451844 2.308435 1.414856 2.083370 3.281251 9 O 1.451812 1.414933 2.308407 2.083381 2.062110 10 C 3.280162 2.674596 3.022245 2.918663 3.383433 11 C 3.280231 3.022338 2.674836 2.918690 3.914852 12 C 3.629482 2.853844 2.070149 3.660981 3.627948 13 C 4.639343 3.085776 2.704735 4.817373 3.438671 14 C 4.639094 2.704321 3.085337 4.817229 2.738903 15 C 3.629076 2.069422 2.853262 3.660718 2.366965 16 H 3.457073 3.344557 3.843762 2.841638 4.029101 17 H 3.457035 3.843801 3.344812 2.841530 4.822883 18 H 4.049230 3.632561 2.500205 4.102750 4.432230 19 H 4.969635 3.292439 2.744637 5.352378 3.475031 20 H 4.969075 2.743956 3.291500 5.351993 2.365806 21 H 4.048980 2.499604 3.632114 4.102616 2.458294 22 H 5.594513 3.750620 4.162138 5.639317 3.721323 23 H 5.594712 4.162452 3.751170 5.639352 4.497473 6 7 8 9 10 6 H 0.000000 7 H 3.826416 0.000000 8 O 2.062161 2.072786 0.000000 9 O 3.281348 2.072764 2.326876 0.000000 10 C 3.914474 4.357768 3.443124 2.938284 0.000000 11 C 3.383304 4.357810 2.938220 3.443361 1.384943 12 C 2.367177 4.623811 2.769222 3.734985 2.394076 13 C 2.738849 5.612976 3.865802 4.305445 2.912701 14 C 3.437806 5.612716 4.304936 3.865741 2.519345 15 C 3.627130 4.623430 3.734365 2.768952 1.412068 16 H 4.822614 4.451329 3.983039 3.166425 1.085870 17 H 4.029079 4.451242 3.166368 3.983131 2.157402 18 H 2.458526 4.927222 2.909751 4.446314 3.377625 19 H 2.366028 5.819822 4.013932 4.636269 3.857063 20 H 3.473641 5.819225 4.635346 4.013646 3.416779 21 H 4.431599 4.927029 4.445884 2.909581 2.163726 22 H 4.496731 6.600857 5.324680 4.801568 2.983576 23 H 3.721581 6.601092 4.801753 5.325035 3.471821 11 12 13 14 15 11 C 0.000000 12 C 1.412019 0.000000 13 C 2.519308 1.511489 0.000000 14 C 2.912772 2.539495 1.543045 0.000000 15 C 2.394100 2.698877 2.539538 1.511528 0.000000 16 H 2.157410 3.389258 3.992627 3.474117 2.171351 17 H 1.085878 2.171322 3.474116 3.992733 3.389259 18 H 2.163735 1.089623 2.210514 3.518621 3.780934 19 H 3.416767 2.162138 1.106307 2.189010 3.303927 20 H 3.856979 3.303721 2.189003 1.106308 2.162165 21 H 3.377641 3.781012 3.518687 2.210507 1.089645 22 H 3.472161 3.276591 2.178403 1.109961 2.142553 23 H 2.983429 2.142515 1.109967 2.178405 3.276465 16 17 18 19 20 16 H 0.000000 17 H 2.509329 0.000000 18 H 4.287849 2.489555 0.000000 19 H 4.941166 4.314215 2.505051 0.000000 20 H 4.314248 4.941075 4.183859 2.312203 0.000000 21 H 2.489493 4.287824 4.857002 4.184218 2.505260 22 H 3.795739 4.485882 4.216024 2.893336 1.762687 23 H 4.485418 3.795693 2.591441 1.762695 2.893487 21 22 23 21 H 0.000000 22 H 2.591124 0.000000 23 H 4.215785 2.276941 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): 1.9604929 1.0870716 0.9990091 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 382.4170327359 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= 0.000035 0.000000 -0.000187 Rot= 1.000000 0.000000 0.000062 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) = -0.112101989432E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.25D-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=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-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 -0.001489079 0.000000336 -0.000688399 2 6 -0.021922132 0.014015172 0.018843141 3 6 -0.021920901 -0.014030122 0.018831046 4 1 -0.000019298 -0.000000229 -0.000032458 5 1 0.002285083 -0.001355439 -0.001990626 6 1 0.002289262 0.001354070 -0.001990930 7 1 -0.000130404 0.000000371 -0.000096257 8 8 0.000064277 0.000994036 -0.001426339 9 8 0.000054422 -0.000991969 -0.001419157 10 6 0.002616295 -0.008982789 0.006239039 11 6 0.002614047 0.008980235 0.006247493 12 6 0.021208897 0.005914459 -0.022605562 13 6 -0.001432239 -0.000196544 0.000264929 14 6 -0.001436481 0.000199531 0.000268270 15 6 0.021216314 -0.005902366 -0.022614286 16 1 -0.001692044 0.000393114 0.000634461 17 1 -0.001694861 -0.000392788 0.000635844 18 1 -0.000003982 0.000134616 0.000150690 19 1 -0.000489474 0.000088867 -0.000079489 20 1 -0.000490716 -0.000087558 -0.000079181 21 1 -0.000004623 -0.000134323 0.000150696 22 1 0.000188740 0.000130695 0.000379197 23 1 0.000188898 -0.000131377 0.000377881 ------------------------------------------------------------------- Cartesian Forces: Max 0.022614286 RMS 0.007941980 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 = 0.000013106 at pt 13 Maximum DWI gradient std dev = 0.010861058 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51570 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363599 -0.000389 0.322724 2 6 0 0.546891 0.723232 -0.926418 3 6 0 0.546771 -0.722453 -0.927065 4 1 0 2.199587 -0.000782 1.408375 5 1 0 0.303002 1.391922 -1.735912 6 1 0 0.302312 -1.390537 -1.736835 7 1 0 3.409076 -0.000470 -0.010638 8 8 0 1.711083 -1.163071 -0.250235 9 8 0 1.711534 1.162926 -0.249385 10 6 0 -0.633648 0.686996 1.459040 11 6 0 -0.633844 -0.687899 1.458652 12 6 0 -0.992046 -1.346092 0.247721 13 6 0 -2.121503 -0.771248 -0.578070 14 6 0 -2.121025 0.772004 -0.577865 15 6 0 -0.991356 1.345970 0.248324 16 1 0 -0.209760 1.256868 2.280066 17 1 0 -0.209974 -1.258338 2.279303 18 1 0 -0.873045 -2.427837 0.186067 19 1 0 -2.067269 -1.154970 -1.614596 20 1 0 -2.066326 1.155959 -1.614282 21 1 0 -0.872264 2.427777 0.187517 22 1 0 -3.088125 1.140072 -0.178226 23 1 0 -3.088746 -1.138822 -0.178305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320434 0.000000 3 C 2.320391 1.445685 0.000000 4 H 1.097970 2.950739 2.950744 0.000000 5 H 3.228401 1.077919 2.276892 3.927238 0.000000 6 H 3.228498 2.276975 1.077879 3.927266 2.782459 7 H 1.097339 3.091036 3.090937 1.864527 3.816153 8 O 1.451168 2.317478 1.416992 2.083395 3.273823 9 O 1.451138 1.417074 2.317451 2.083406 2.060623 10 C 3.278292 2.661841 3.012214 2.915961 3.403227 11 C 3.278364 3.012306 2.662084 2.915989 3.925376 12 C 3.616199 2.833554 2.033962 3.652876 3.620590 13 C 4.639159 3.078172 2.691442 4.817821 3.449366 14 C 4.638912 2.691030 3.077739 4.817680 2.757042 15 C 3.615790 2.033230 2.832975 3.652612 2.369529 16 H 3.469014 3.337488 3.843922 2.854205 4.050833 17 H 3.468993 3.843971 3.337758 2.854111 4.838282 18 H 4.048092 3.630850 2.482594 4.101914 4.434822 19 H 4.971806 3.291666 2.737329 5.355050 3.481316 20 H 4.971254 2.736661 3.290740 5.354673 2.384153 21 H 4.047849 2.482000 3.630413 4.101788 2.480690 22 H 5.592218 3.734553 4.152376 5.637264 3.740262 23 H 5.592417 4.152683 3.735102 5.637301 4.509408 6 7 8 9 10 6 H 0.000000 7 H 3.816284 0.000000 8 O 2.060669 2.071769 0.000000 9 O 3.273926 2.071748 2.325997 0.000000 10 C 3.925020 4.356165 3.441240 2.940255 0.000000 11 C 3.403120 4.356211 2.940198 3.441474 1.374896 12 C 2.369767 4.609482 2.754698 3.721778 2.393573 13 C 2.757015 5.612787 3.866486 4.305953 2.913762 14 C 3.448530 5.612529 4.305451 3.866423 2.523589 15 C 3.619793 4.609095 3.721159 2.754420 1.424091 16 H 4.838022 4.463653 3.993515 3.177785 1.085595 17 H 4.050836 4.463584 3.177750 3.993617 2.153289 18 H 2.480928 4.926192 2.909933 4.445587 3.373419 19 H 2.384396 5.822019 4.017149 4.638512 3.859450 20 H 3.479958 5.821428 4.637601 4.016867 3.423127 21 H 4.434217 4.926004 4.445165 2.909766 2.168877 22 H 4.508692 6.598677 5.323725 4.800241 2.985025 23 H 3.740541 6.598913 4.800429 5.324076 3.470162 11 12 13 14 15 11 C 0.000000 12 C 1.424037 0.000000 13 C 2.523551 1.512630 0.000000 14 C 2.913833 2.538211 1.543251 0.000000 15 C 2.393603 2.692062 2.538261 1.512673 0.000000 16 H 2.153297 3.393788 3.992112 3.472146 2.178717 17 H 1.085603 2.178684 3.472143 3.992218 3.393796 18 H 2.168887 1.090015 2.210620 3.518525 3.776174 19 H 3.423115 2.158901 1.106603 2.188819 3.298904 20 H 3.859370 3.298695 2.188813 1.106604 2.158927 21 H 3.373436 3.776250 3.518591 2.210611 1.090040 22 H 3.470496 3.279632 2.178847 1.109265 2.149600 23 H 2.984879 2.149560 1.109271 2.178850 3.279520 16 17 18 19 20 16 H 0.000000 17 H 2.515205 0.000000 18 H 4.289735 2.487776 0.000000 19 H 4.943248 4.315400 2.507737 0.000000 20 H 4.315433 4.943164 4.184347 2.310929 0.000000 21 H 2.487710 4.289713 4.855614 4.184702 2.507944 22 H 3.787060 4.480577 4.215360 2.893532 1.762550 23 H 4.480120 3.787011 2.589142 1.762558 2.893681 21 22 23 21 H 0.000000 22 H 2.588821 0.000000 23 H 4.215122 2.278894 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): 1.9635185 1.0897899 1.0012298 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 382.5432997653 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.173381847609E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=7.96D-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=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.70D-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 -0.002323284 0.000000788 -0.001006675 2 6 -0.030744213 0.018560802 0.026416710 3 6 -0.030742172 -0.018581047 0.026402377 4 1 -0.000031574 -0.000000250 -0.000045069 5 1 0.003036372 -0.001941210 -0.002580674 6 1 0.003040310 0.001940016 -0.002582155 7 1 -0.000198402 0.000000450 -0.000146498 8 8 -0.000135653 0.001450664 -0.001989477 9 8 -0.000148077 -0.001448947 -0.001982946 10 6 0.003412898 -0.010454400 0.007903258 11 6 0.003409926 0.010451695 0.007914492 12 6 0.030328734 0.008584897 -0.031000023 13 6 -0.001777725 -0.000212409 0.000292562 14 6 -0.001781974 0.000216156 0.000295823 15 6 0.030337897 -0.008568163 -0.031009585 16 1 -0.002462155 0.000605465 0.000906703 17 1 -0.002465050 -0.000605052 0.000908355 18 1 0.000030439 0.000206178 0.000164515 19 1 -0.000746503 0.000142455 -0.000125368 20 1 -0.000748069 -0.000141315 -0.000125167 21 1 0.000028722 -0.000205984 0.000165280 22 1 0.000339716 0.000227858 0.000612506 23 1 0.000339838 -0.000228648 0.000611057 ------------------------------------------------------------------- Cartesian Forces: Max 0.031009585 RMS 0.010989637 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 = 0.000017662 at pt 28 Maximum DWI gradient std dev = 0.006638777 at pt 24 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77353 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362573 -0.000389 0.322294 2 6 0 0.534022 0.730744 -0.915303 3 6 0 0.533902 -0.729973 -0.915955 4 1 0 2.199413 -0.000783 1.408145 5 1 0 0.317467 1.382502 -1.748620 6 1 0 0.316796 -1.381121 -1.749551 7 1 0 3.408031 -0.000467 -0.011398 8 8 0 1.710989 -1.162602 -0.250858 9 8 0 1.711436 1.162458 -0.250006 10 6 0 -0.632272 0.682945 1.462176 11 6 0 -0.632470 -0.683849 1.461792 12 6 0 -0.979224 -1.342438 0.234856 13 6 0 -2.122173 -0.771320 -0.577966 14 6 0 -2.121697 0.772077 -0.577760 15 6 0 -0.978530 1.342324 0.235456 16 1 0 -0.222210 1.260056 2.284690 17 1 0 -0.222437 -1.261524 2.283935 18 1 0 -0.872701 -2.426823 0.186667 19 1 0 -2.071156 -1.154244 -1.615230 20 1 0 -2.070221 1.155237 -1.614915 21 1 0 -0.871928 2.426765 0.188122 22 1 0 -3.086199 1.141327 -0.174899 23 1 0 -3.086819 -1.140081 -0.174985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325897 0.000000 3 C 2.325853 1.460718 0.000000 4 H 1.098041 2.950774 2.950777 0.000000 5 H 3.222349 1.079862 2.280949 3.926877 0.000000 6 H 3.222448 2.281038 1.079820 3.926911 2.763624 7 H 1.097421 3.100265 3.100164 1.864366 3.805540 8 O 1.450450 2.326262 1.419526 2.083428 3.265387 9 O 1.450420 1.419613 2.326235 2.083439 2.058498 10 C 3.276488 2.648572 3.001968 2.913562 3.420614 11 C 3.276562 3.002059 2.648818 2.913592 3.934328 12 C 3.602270 2.812626 1.997255 3.644225 3.611217 13 C 4.638723 3.070076 2.677813 4.818140 3.458500 14 C 4.638478 2.677403 3.069648 4.818000 2.773636 15 C 3.601859 1.996520 2.812048 3.643962 2.370186 16 H 3.481497 3.330467 3.843963 2.867456 4.071098 17 H 3.481490 3.844019 3.330749 2.867373 4.852203 18 H 4.046353 3.628145 2.464469 4.100678 4.435403 19 H 4.974267 3.290901 2.730443 5.358080 3.486889 20 H 4.973722 2.729786 3.289988 5.357709 2.402203 21 H 4.046118 2.463885 3.627719 4.100559 2.501223 22 H 5.589260 3.717899 4.141987 5.634548 3.757620 23 H 5.589460 4.142288 3.718447 5.634585 4.519836 6 7 8 9 10 6 H 0.000000 7 H 3.805669 0.000000 8 O 2.058545 2.070712 0.000000 9 O 3.265494 2.070692 2.325060 0.000000 10 C 3.933992 4.354598 3.439681 2.941848 0.000000 11 C 3.420530 4.354647 2.941798 3.439913 1.366794 12 C 2.370450 4.594511 2.739617 3.707998 2.393505 13 C 2.773633 5.612341 3.866941 4.306230 2.914940 14 C 3.457688 5.612084 4.305732 3.866876 2.527384 15 C 3.610440 4.594121 3.707380 2.739333 1.435101 16 H 4.851953 4.476560 4.004439 3.189545 1.085236 17 H 4.071128 4.476507 3.189529 4.004549 2.150398 18 H 2.501467 4.924540 2.909491 4.444253 3.369776 19 H 2.402463 5.824514 4.020721 4.641007 3.862134 20 H 3.485555 5.823930 4.640105 4.020442 3.429175 21 H 4.434821 4.924360 4.443841 2.909330 2.172914 22 H 4.519142 6.595866 5.322299 4.798269 2.985278 23 H 3.757919 6.596102 4.798461 5.322647 3.468216 11 12 13 14 15 11 C 0.000000 12 C 1.435044 0.000000 13 C 2.527347 1.514328 0.000000 14 C 2.915011 2.537078 1.543397 0.000000 15 C 2.393540 2.684762 2.537137 1.514375 0.000000 16 H 2.150405 3.398215 3.991385 3.469841 2.185897 17 H 1.085244 2.185863 3.469838 3.991493 3.398230 18 H 2.172928 1.090669 2.210551 3.518139 3.770948 19 H 3.429162 2.156514 1.106865 2.188518 3.294195 20 H 3.862058 3.293981 2.188511 1.106866 2.156539 21 H 3.369792 3.771020 3.518202 2.210540 1.090696 22 H 3.468545 3.282732 2.179455 1.108560 2.156631 23 H 2.985133 2.156589 1.108567 2.179458 3.282633 16 17 18 19 20 16 H 0.000000 17 H 2.521581 0.000000 18 H 4.291610 2.485819 0.000000 19 H 4.945384 4.316568 2.510495 0.000000 20 H 4.316601 4.945308 4.184604 2.309481 0.000000 21 H 2.485748 4.291590 4.853588 4.184955 2.510703 22 H 3.777050 4.474448 4.214498 2.893875 1.762399 23 H 4.473997 3.776999 2.586275 1.762407 2.894021 21 22 23 21 H 0.000000 22 H 2.585948 0.000000 23 H 4.214259 2.281408 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): 1.9668306 1.0927059 1.0035553 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 382.6929096984 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.250577810084E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=5.14D-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=6.13D-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=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.31D-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 -0.003112242 0.000001008 -0.001268395 2 6 -0.036743711 0.020575542 0.031595203 3 6 -0.036745206 -0.020601281 0.031582271 4 1 -0.000045976 -0.000000238 -0.000055240 5 1 0.003344766 -0.002416714 -0.002668414 6 1 0.003349234 0.002415893 -0.002670347 7 1 -0.000263756 0.000000528 -0.000189607 8 8 -0.000610164 0.001819717 -0.002370803 9 8 -0.000624994 -0.001818313 -0.002364874 10 6 0.003730686 -0.009910170 0.008203374 11 6 0.003726370 0.009907967 0.008216023 12 6 0.037038116 0.010721580 -0.036081990 13 6 -0.001671332 -0.000164694 0.000203786 14 6 -0.001675348 0.000168922 0.000206905 15 6 0.037044321 -0.010700854 -0.036089449 16 1 -0.003054293 0.000771368 0.001064860 17 1 -0.003057359 -0.000770776 0.001066635 18 1 0.000139428 0.000308435 0.000091462 19 1 -0.000988713 0.000180900 -0.000156360 20 1 -0.000990475 -0.000179736 -0.000156288 21 1 0.000137102 -0.000308147 0.000092606 22 1 0.000536735 0.000331709 0.000875124 23 1 0.000536812 -0.000332647 0.000873521 ------------------------------------------------------------------- Cartesian Forces: Max 0.037044321 RMS 0.012961219 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 = 0.000015451 at pt 45 Maximum DWI gradient std dev = 0.004608975 at pt 35 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03135 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361404 -0.000388 0.321831 2 6 0 0.520962 0.737751 -0.904016 3 6 0 0.520841 -0.736990 -0.904671 4 1 0 2.199195 -0.000784 1.407906 5 1 0 0.330843 1.372419 -1.759449 6 1 0 0.330190 -1.371041 -1.760389 7 1 0 3.406848 -0.000465 -0.012232 8 8 0 1.710756 -1.162103 -0.251488 9 8 0 1.711199 1.161960 -0.250635 10 6 0 -0.631008 0.679768 1.464875 11 6 0 -0.631208 -0.680672 1.464496 12 6 0 -0.965913 -1.338542 0.222174 13 6 0 -2.122670 -0.771361 -0.577919 14 6 0 -2.122195 0.772120 -0.577711 15 6 0 -0.965218 1.338434 0.222772 16 1 0 -0.235334 1.263461 2.289223 17 1 0 -0.235574 -1.264926 2.288475 18 1 0 -0.871826 -2.425456 0.186772 19 1 0 -2.075553 -1.153481 -1.615893 20 1 0 -2.074626 1.154479 -1.615578 21 1 0 -0.871064 2.425400 0.188232 22 1 0 -3.083633 1.142853 -0.170847 23 1 0 -3.084254 -1.141611 -0.170940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331260 0.000000 3 C 2.331214 1.474741 0.000000 4 H 1.098121 2.950743 2.950743 0.000000 5 H 3.215510 1.081996 2.283933 3.925375 0.000000 6 H 3.215611 2.284026 1.081952 3.925414 2.743461 7 H 1.097521 3.109433 3.109333 1.864193 3.794652 8 O 1.449696 2.334705 1.422416 2.083465 3.256057 9 O 1.449668 1.422505 2.334679 2.083476 2.055771 10 C 3.274704 2.634775 2.991439 2.911434 3.435286 11 C 3.274781 2.991532 2.635022 2.911466 3.941389 12 C 3.587704 2.791073 1.960122 3.635033 3.599682 13 C 4.637981 3.061462 2.663850 4.818279 3.465766 14 C 4.637737 2.663445 3.061038 4.818140 2.788235 15 C 3.587293 1.959388 2.790499 3.634771 2.368571 16 H 3.494423 3.323421 3.843770 2.881314 4.089520 17 H 3.494429 3.843834 3.323712 2.881243 4.864371 18 H 4.043881 3.624301 2.445749 4.098948 4.433740 19 H 4.977046 3.290201 2.724071 5.361488 3.491636 20 H 4.976507 2.723428 3.289299 5.361123 2.419602 21 H 4.043655 2.445179 3.623886 4.098837 2.519287 22 H 5.585531 3.700642 4.130925 5.631043 3.772930 23 H 5.585731 4.131221 3.701187 5.631081 4.528421 6 7 8 9 10 6 H 0.000000 7 H 3.794779 0.000000 8 O 2.055820 2.069631 0.000000 9 O 3.256168 2.069612 2.324063 0.000000 10 C 3.941072 4.353027 3.438350 2.943028 0.000000 11 C 3.435226 4.353079 2.942986 3.438580 1.360440 12 C 2.368859 4.578911 2.723975 3.693640 2.393750 13 C 2.788256 5.611582 3.867090 4.306204 2.916134 14 C 3.464976 5.611325 4.305712 3.867022 2.530677 15 C 3.598926 4.578519 3.693027 2.723686 1.445115 16 H 4.864131 4.489955 4.015699 3.201589 1.084806 17 H 4.089578 4.489917 3.201591 4.015816 2.148609 18 H 2.519538 4.922117 2.908241 4.442173 3.366594 19 H 2.419879 5.827340 4.024650 4.643779 3.865054 20 H 3.490324 5.826763 4.642887 4.024374 3.434905 21 H 4.433182 4.921944 4.441770 2.908086 2.175931 22 H 4.527748 6.592320 5.320291 4.795534 2.984193 23 H 3.773249 6.592556 4.795730 5.320635 3.465794 11 12 13 14 15 11 C 0.000000 12 C 1.445055 0.000000 13 C 2.530641 1.516552 0.000000 14 C 2.916206 2.536079 1.543481 0.000000 15 C 2.393790 2.676976 2.536146 1.516602 0.000000 16 H 2.148614 3.402478 3.990368 3.467127 2.192845 17 H 1.084813 2.192810 3.467124 3.990479 3.402498 18 H 2.175948 1.091554 2.210293 3.517436 3.765221 19 H 3.434892 2.155004 1.107080 2.188136 3.289860 20 H 3.864983 3.289639 2.188128 1.107081 2.155030 21 H 3.366610 3.765289 3.517497 2.210279 1.091582 22 H 3.466119 3.285807 2.180223 1.107856 2.163532 23 H 2.984049 2.163490 1.107863 2.180227 3.285719 16 17 18 19 20 16 H 0.000000 17 H 2.528387 0.000000 18 H 4.293429 2.483707 0.000000 19 H 4.947519 4.317642 2.513261 0.000000 20 H 4.317677 4.947450 4.184630 2.307960 0.000000 21 H 2.483630 4.293411 4.850857 4.184979 2.513470 22 H 3.765541 4.467338 4.213409 2.894397 1.762237 23 H 4.466891 3.765488 2.582838 1.762245 2.894540 21 22 23 21 H 0.000000 22 H 2.582504 0.000000 23 H 4.213168 2.284464 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): 1.9705129 1.0958506 1.0060124 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 382.8705774997 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.337523598506E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=2.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.24D-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=3.43D-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 -0.003836295 0.000001048 -0.001476894 2 6 -0.040442376 0.020798610 0.034883596 3 6 -0.040449883 -0.020829805 0.034874954 4 1 -0.000062418 -0.000000203 -0.000063544 5 1 0.003305934 -0.002755520 -0.002428160 6 1 0.003310946 0.002755027 -0.002430227 7 1 -0.000324387 0.000000578 -0.000225484 8 8 -0.001298531 0.002105785 -0.002603674 9 8 -0.001315576 -0.002104690 -0.002598488 10 6 0.003725197 -0.008408263 0.007600577 11 6 0.003719357 0.008407086 0.007613726 12 6 0.041697689 0.012355107 -0.038690790 13 6 -0.001219282 -0.000085315 0.000054715 14 6 -0.001223178 0.000089942 0.000057735 15 6 0.041697606 -0.012330698 -0.038693852 16 1 -0.003491262 0.000891067 0.001126958 17 1 -0.003494493 -0.000890285 0.001128765 18 1 0.000302846 0.000422452 -0.000042310 19 1 -0.001207995 0.000198951 -0.000171205 20 1 -0.001209851 -0.000197704 -0.000171224 21 1 0.000300146 -0.000422047 -0.000040958 22 1 0.000757856 0.000427859 0.001148745 23 1 0.000757951 -0.000428984 0.001147037 ------------------------------------------------------------------- Cartesian Forces: Max 0.041697689 RMS 0.014123426 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 = 0.000011425 at pt 45 Maximum DWI gradient std dev = 0.003373150 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28917 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360083 -0.000388 0.321336 2 6 0 0.507774 0.744233 -0.892578 3 6 0 0.507649 -0.743483 -0.893235 4 1 0 2.198925 -0.000785 1.407654 5 1 0 0.342836 1.361841 -1.768308 6 1 0 0.342202 -1.360465 -1.769256 7 1 0 3.405513 -0.000463 -0.013142 8 8 0 1.710353 -1.161574 -0.252124 9 8 0 1.710792 1.161431 -0.251269 10 6 0 -0.629853 0.677321 1.467134 11 6 0 -0.630054 -0.678226 1.466759 12 6 0 -0.952161 -1.334425 0.209689 13 6 0 -2.122954 -0.771373 -0.577925 14 6 0 -2.122480 0.772134 -0.577716 15 6 0 -0.951468 1.334326 0.210287 16 1 0 -0.249112 1.267043 2.293583 17 1 0 -0.249365 -1.268505 2.292842 18 1 0 -0.870321 -2.423732 0.186302 19 1 0 -2.080475 -1.152733 -1.616550 20 1 0 -2.079554 1.153736 -1.616234 21 1 0 -0.869569 2.423678 0.187767 22 1 0 -3.080367 1.144626 -0.165999 23 1 0 -3.080987 -1.143389 -0.166098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336471 0.000000 3 C 2.336426 1.487717 0.000000 4 H 1.098206 2.950612 2.950611 0.000000 5 H 3.208048 1.084227 2.285893 3.922825 0.000000 6 H 3.208150 2.285986 1.084183 3.922870 2.722307 7 H 1.097634 3.118473 3.118375 1.864005 3.783712 8 O 1.448916 2.342751 1.425595 2.083505 3.246005 9 O 1.448889 1.425687 2.342727 2.083517 2.052529 10 C 3.272897 2.620480 2.980594 2.909527 3.447141 11 C 3.272977 2.980691 2.620725 2.909561 3.946397 12 C 3.572545 2.768975 1.922681 3.625336 3.585992 13 C 4.636886 3.052343 2.649580 4.818191 3.470985 14 C 4.636643 2.649180 3.051922 4.818054 2.800544 15 C 3.572137 1.921954 2.768406 3.625077 2.364492 16 H 3.507711 3.316297 3.843268 2.895711 4.105892 17 H 3.507730 3.843341 3.316595 2.895651 4.874665 18 H 4.040587 3.619272 2.426405 4.096663 4.429765 19 H 4.980146 3.289627 2.718281 5.365263 3.495504 20 H 4.979614 2.717653 3.288737 5.364904 2.436063 21 H 4.040370 2.425851 3.618868 4.096559 2.534493 22 H 5.580954 3.682796 4.119186 5.626657 3.785881 23 H 5.581154 4.119478 3.683336 5.626696 4.534955 6 7 8 9 10 6 H 0.000000 7 H 3.783836 0.000000 8 O 2.052580 2.068540 0.000000 9 O 3.246118 2.068522 2.323006 0.000000 10 C 3.946098 4.351412 3.437142 2.943788 0.000000 11 C 3.447105 4.351468 2.943755 3.437371 1.355548 12 C 2.364800 4.562722 2.707791 3.678736 2.394196 13 C 2.800589 5.610458 3.866865 4.305815 2.917248 14 C 3.470217 5.610202 4.305328 3.866794 2.533444 15 C 3.585258 4.562331 3.678129 2.707500 1.454220 16 H 4.874434 4.503758 4.027196 3.213822 1.084321 17 H 4.105977 4.503734 3.213841 4.027320 2.147744 18 H 2.534750 4.918818 2.906052 4.439258 3.363761 19 H 2.436357 5.830498 4.028909 4.646832 3.868140 20 H 3.494213 5.829926 4.645951 4.028636 3.440315 21 H 4.429229 4.918653 4.438866 2.905905 2.178074 22 H 4.534302 6.587962 5.317610 4.791947 2.981697 23 H 3.786220 6.588199 4.792147 5.317950 3.462729 11 12 13 14 15 11 C 0.000000 12 C 1.454158 0.000000 13 C 2.533408 1.519249 0.000000 14 C 2.917320 2.535201 1.543507 0.000000 15 C 2.394241 2.668750 2.535276 1.519302 0.000000 16 H 2.147749 3.406541 3.988982 3.463928 2.199534 17 H 1.084327 2.199498 3.463925 3.989094 3.406568 18 H 2.178093 1.092628 2.209847 3.516417 3.759010 19 H 3.440301 2.154356 1.107240 2.187705 3.285947 20 H 3.868072 3.285720 2.187697 1.107241 2.154384 21 H 3.363777 3.759074 3.516477 2.209830 1.092659 22 H 3.463051 3.288783 2.181141 1.107162 2.170205 23 H 2.981555 2.170163 1.107169 2.181145 3.288706 16 17 18 19 20 16 H 0.000000 17 H 2.535548 0.000000 18 H 4.295155 2.481461 0.000000 19 H 4.949580 4.318531 2.515986 0.000000 20 H 4.318567 4.949517 4.184455 2.306470 0.000000 21 H 2.481377 4.295137 4.847410 4.184802 2.516195 22 H 3.752403 4.459111 4.212078 2.895124 1.762071 23 H 4.458668 3.752349 2.578858 1.762079 2.895263 21 22 23 21 H 0.000000 22 H 2.578517 0.000000 23 H 4.211835 2.288015 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): 1.9746091 1.0992415 1.0086191 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 383.0791608113 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000064 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) = -0.429832476516E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=3.75D-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=3.28D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.76D-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=2.54D-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 -0.004485795 0.000001029 -0.001635791 2 6 -0.042368641 0.019959822 0.036746676 3 6 -0.042383482 -0.019996409 0.036744238 4 1 -0.000080881 -0.000000153 -0.000070267 5 1 0.003031559 -0.002961439 -0.002017280 6 1 0.003036862 0.002961136 -0.002019124 7 1 -0.000379926 0.000000608 -0.000255293 8 8 -0.002131194 0.002321171 -0.002724067 9 8 -0.002149857 -0.002320442 -0.002719608 10 6 0.003536880 -0.006707272 0.006531579 11 6 0.003529683 0.006707383 0.006544469 12 6 0.044689859 0.013497168 -0.039621735 13 6 -0.000533391 0.000002333 -0.000101842 14 6 -0.000537458 0.000002640 -0.000098860 15 6 0.044680970 -0.013469137 -0.039618595 16 1 -0.003806252 0.000970049 0.001117312 17 1 -0.003809623 -0.000969098 0.001119102 18 1 0.000495115 0.000529764 -0.000206563 19 1 -0.001396740 0.000196053 -0.000169502 20 1 -0.001398599 -0.000194691 -0.000169573 21 1 0.000492193 -0.000529172 -0.000205099 22 1 0.000984262 0.000506934 0.001415776 23 1 0.000984456 -0.000508276 0.001414047 ------------------------------------------------------------------- Cartesian Forces: Max 0.044689859 RMS 0.014712097 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 = 0.000008359 at pt 45 Maximum DWI gradient std dev = 0.002542264 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54700 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358604 -0.000388 0.320811 2 6 0 0.494524 0.750201 -0.881017 3 6 0 0.494393 -0.749463 -0.881675 4 1 0 2.198589 -0.000785 1.407386 5 1 0 0.353255 1.350933 -1.775243 6 1 0 0.352641 -1.349558 -1.776198 7 1 0 3.404015 -0.000461 -0.014131 8 8 0 1.709755 -1.161016 -0.252761 9 8 0 1.710190 1.160873 -0.251906 10 6 0 -0.628801 0.675455 1.468969 11 6 0 -0.629005 -0.676360 1.468597 12 6 0 -0.938027 -1.330123 0.197407 13 6 0 -2.122994 -0.771359 -0.577976 14 6 0 -2.122522 0.772121 -0.577767 15 6 0 -0.937338 1.330033 0.198008 16 1 0 -0.263543 1.270767 2.297703 17 1 0 -0.263808 -1.272226 2.296969 18 1 0 -0.868121 -2.421674 0.185220 19 1 0 -2.085914 -1.152049 -1.617160 20 1 0 -2.085000 1.153057 -1.616845 21 1 0 -0.867380 2.421623 0.186691 22 1 0 -3.076357 1.146611 -0.160309 23 1 0 -3.076976 -1.145380 -0.160415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341489 0.000000 3 C 2.341446 1.499663 0.000000 4 H 1.098294 2.950357 2.950355 0.000000 5 H 3.200146 1.086497 2.286930 3.919378 0.000000 6 H 3.200249 2.287021 1.086453 3.919428 2.700492 7 H 1.097757 3.127319 3.127225 1.863803 3.772919 8 O 1.448119 2.350371 1.428990 2.083550 3.235419 9 O 1.448092 1.429082 2.350351 2.083562 2.048890 10 C 3.271027 2.605740 2.969424 2.907787 3.456243 11 C 3.271110 2.969525 2.605983 2.907823 3.949336 12 C 3.556853 2.746443 1.885049 3.615183 3.570269 13 C 4.635400 3.042758 2.635038 4.817834 3.474101 14 C 4.635159 2.634647 3.042338 4.817697 2.810417 15 C 3.556450 1.884338 2.745882 3.614929 2.357920 16 H 3.521305 3.309067 3.842426 2.910602 4.120165 17 H 3.521337 3.842509 3.309369 2.910553 4.883097 18 H 4.036430 3.613095 2.406450 4.093788 4.423544 19 H 4.983553 3.289243 2.713116 5.369381 3.498494 20 H 4.983028 2.712504 3.288363 5.369028 2.451394 21 H 4.036223 2.405917 3.612702 4.093693 2.546667 22 H 5.575472 3.664390 4.106790 5.621321 3.796314 23 H 5.575672 4.107080 3.664921 5.621359 4.539354 6 7 8 9 10 6 H 0.000000 7 H 3.773039 0.000000 8 O 2.048943 2.067450 0.000000 9 O 3.235531 2.067432 2.321888 0.000000 10 C 3.949052 4.349719 3.435961 2.944133 0.000000 11 C 3.456229 4.349779 2.944108 3.436188 1.351815 12 C 2.358245 4.545996 2.691097 3.663331 2.394751 13 C 2.810483 5.608925 3.866208 4.305013 2.918196 14 C 3.473354 5.608670 4.304532 3.866134 2.535679 15 C 3.569557 4.545610 3.662734 2.690807 1.462535 16 H 4.882874 4.517918 4.038855 3.226175 1.083795 17 H 4.120276 4.517908 3.226212 4.038985 2.147619 18 H 2.546930 4.914587 2.902850 4.435472 3.361175 19 H 2.451704 5.833968 4.033457 4.650154 3.871323 20 H 3.497224 5.833403 4.649283 4.033186 3.445412 21 H 4.423029 4.914432 4.435093 2.902710 2.179508 22 H 4.538721 6.582733 5.314185 4.787445 2.977762 23 H 3.796672 6.582970 4.787648 5.314520 3.458886 11 12 13 14 15 11 C 0.000000 12 C 1.462472 0.000000 13 C 2.535644 1.522361 0.000000 14 C 2.918269 2.534433 1.543480 0.000000 15 C 2.394802 2.660156 2.534517 1.522416 0.000000 16 H 2.147622 3.410396 3.987151 3.460170 2.205954 17 H 1.083801 2.205920 3.460166 3.987264 3.410430 18 H 2.179531 1.093856 2.209235 3.515110 3.752368 19 H 3.445397 2.154532 1.107340 2.187260 3.282498 20 H 3.871259 3.282262 2.187251 1.107341 2.154562 21 H 3.361190 3.752426 3.515169 2.209215 1.093888 22 H 3.459204 3.291600 2.182191 1.106488 2.176566 23 H 2.977621 2.176527 1.106495 2.182195 3.291532 16 17 18 19 20 16 H 0.000000 17 H 2.542993 0.000000 18 H 4.296769 2.479094 0.000000 19 H 4.951488 4.319134 2.518639 0.000000 20 H 4.319172 4.951432 4.184130 2.305107 0.000000 21 H 2.479004 4.296753 4.843297 4.184475 2.518849 22 H 3.737535 4.449654 4.210506 2.896072 1.761910 23 H 4.449216 3.737478 2.574380 1.761918 2.896207 21 22 23 21 H 0.000000 22 H 2.574032 0.000000 23 H 4.210262 2.291991 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): 1.9791293 1.1028868 1.0113863 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 383.3199585679 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.524378529439E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-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 -0.005057406 0.000000948 -0.001749576 2 6 -0.042881259 0.018524855 0.037479602 3 6 -0.042904266 -0.018566696 0.037484641 4 1 -0.000101280 -0.000000092 -0.000075702 5 1 0.002614163 -0.003050505 -0.001544048 6 1 0.002619439 0.003050238 -0.001545363 7 1 -0.000430402 0.000000612 -0.000280171 8 8 -0.003047383 0.002474039 -0.002758599 9 8 -0.003067095 -0.002473791 -0.002754888 10 6 0.003249280 -0.005162664 0.005270264 11 6 0.003241086 0.005164146 0.005282297 12 6 0.046276275 0.014158752 -0.039368213 13 6 0.000298289 0.000084917 -0.000233488 14 6 0.000293644 -0.000079628 -0.000230446 15 6 0.046256692 -0.014126979 -0.039357482 16 1 -0.004024483 0.001014237 0.001055898 17 1 -0.004027977 -0.001013141 0.001057593 18 1 0.000695715 0.000617892 -0.000377227 19 1 -0.001549925 0.000174503 -0.000151959 20 1 -0.001551697 -0.000173003 -0.000152047 21 1 0.000692648 -0.000617058 -0.000375684 22 1 0.001202774 0.000564147 0.001663128 23 1 0.001203168 -0.000565729 0.001661470 ------------------------------------------------------------------- Cartesian Forces: Max 0.046276275 RMS 0.014867802 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 = 0.000006536 at pt 45 Maximum DWI gradient std dev = 0.002016706 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80483 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356957 -0.000387 0.320256 2 6 0 0.481276 0.755678 -0.869363 3 6 0 0.481137 -0.754954 -0.870017 4 1 0 2.198173 -0.000786 1.407099 5 1 0 0.362005 1.339828 -1.780387 6 1 0 0.361411 -1.338454 -1.781346 7 1 0 3.402338 -0.000458 -0.015206 8 8 0 1.708938 -1.160428 -0.253400 9 8 0 1.709368 1.160284 -0.252544 10 6 0 -0.627847 0.674033 1.470403 11 6 0 -0.628054 -0.674937 1.470035 12 6 0 -0.923567 -1.325679 0.185329 13 6 0 -2.122761 -0.771320 -0.578062 14 6 0 -2.122290 0.772084 -0.577852 15 6 0 -0.922886 1.325599 0.185934 16 1 0 -0.278655 1.274609 2.301537 17 1 0 -0.278933 -1.276064 2.300808 18 1 0 -0.865185 -2.419325 0.183523 19 1 0 -2.091862 -1.151473 -1.617684 20 1 0 -2.090954 1.152487 -1.617369 21 1 0 -0.864456 2.419277 0.185000 22 1 0 -3.071567 1.148770 -0.153743 23 1 0 -3.072183 -1.147545 -0.153855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346275 0.000000 3 C 2.346235 1.510632 0.000000 4 H 1.098381 2.949958 2.949956 0.000000 5 H 3.191976 1.088771 2.287155 3.915205 0.000000 6 H 3.192077 2.287240 1.088727 3.915257 2.678282 7 H 1.097887 3.135910 3.135822 1.863590 3.762426 8 O 1.447309 2.357547 1.432523 2.083598 3.224468 9 O 1.447284 1.432614 2.357533 2.083610 2.044976 10 C 3.269057 2.590622 2.957940 2.906162 3.462763 11 C 3.269143 2.958049 2.590859 2.906200 3.950283 12 C 3.540684 2.723601 1.847343 3.604626 3.552698 13 C 4.633485 3.032752 2.620265 4.817163 3.475140 14 C 4.633245 2.619886 3.032332 4.817028 2.817827 15 C 3.540290 1.846655 2.723052 3.604380 2.348951 16 H 3.535186 3.301725 3.841245 2.925975 4.132409 17 H 3.535230 3.841338 3.302029 2.925937 4.889769 18 H 4.031396 3.605852 2.385930 4.090310 4.415220 19 H 4.987243 3.289111 2.708608 5.373807 3.500646 20 H 4.986725 2.708014 3.288240 5.373459 2.465499 21 H 4.031199 2.385422 3.605471 4.090223 2.555810 22 H 5.569031 3.645452 4.093765 5.614968 3.804194 23 H 5.569229 4.094054 3.645970 5.615006 4.541617 6 7 8 9 10 6 H 0.000000 7 H 3.762542 0.000000 8 O 2.045029 2.066366 0.000000 9 O 3.224580 2.066349 2.320712 0.000000 10 C 3.950013 4.347915 3.434721 2.944072 0.000000 11 C 3.462770 4.347979 2.944056 3.434946 1.348969 12 C 2.349285 4.528783 2.673926 3.647478 2.395352 13 C 2.817914 5.606938 3.865065 4.303751 2.918908 14 C 3.474412 5.606684 4.303276 3.864988 2.537385 15 C 3.552012 4.528405 3.646895 2.673641 1.470186 16 H 4.889551 4.532417 4.050634 3.238616 1.083241 17 H 4.132543 4.532422 3.238670 4.050770 2.148066 18 H 2.556077 4.909395 2.898592 4.430811 3.358758 19 H 2.465825 5.837722 4.038246 4.653727 3.874544 20 H 3.499396 5.837163 4.652867 4.037977 3.450209 21 H 4.414726 4.909249 4.430445 2.898461 2.180395 22 H 4.541003 6.576576 5.309948 4.781969 2.972371 23 H 3.804568 6.576812 4.782175 5.310278 3.454148 11 12 13 14 15 11 C 0.000000 12 C 1.470124 0.000000 13 C 2.537350 1.525826 0.000000 14 C 2.918981 2.533770 1.543404 0.000000 15 C 2.395409 2.651278 2.533863 1.525883 0.000000 16 H 2.148069 3.414051 3.984802 3.455778 2.212105 17 H 1.083246 2.212073 3.455772 3.984916 3.414091 18 H 2.180421 1.095205 2.208491 3.513559 3.745370 19 H 3.450193 2.155485 1.107377 2.186835 3.279547 20 H 3.874484 3.279302 2.186826 1.107378 2.155517 21 H 3.358774 3.745422 3.513617 2.208469 1.095238 22 H 3.454463 3.294202 2.183352 1.105842 2.182539 23 H 2.972229 2.182505 1.105848 2.183356 3.294143 16 17 18 19 20 16 H 0.000000 17 H 2.550673 0.000000 18 H 4.298273 2.476617 0.000000 19 H 4.953169 4.319353 2.521216 0.000000 20 H 4.319394 4.953120 4.183727 2.303961 0.000000 21 H 2.476521 4.298258 4.838603 4.184071 2.521426 22 H 3.720832 4.438856 4.208702 2.897251 1.761765 23 H 4.438420 3.720770 2.569454 1.761772 2.897384 21 22 23 21 H 0.000000 22 H 2.569100 0.000000 23 H 4.208456 2.296315 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): 1.9840597 1.1067911 1.0143216 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 383.5933288881 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000130 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) = -0.618734653037E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9983 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=2.93D-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=7.82D-09 Max=5.56D-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 -0.005549848 0.000000804 -0.001822658 2 6 -0.042192315 0.016750656 0.037239734 3 6 -0.042223903 -0.016797476 0.037253088 4 1 -0.000123397 -0.000000021 -0.000080049 5 1 0.002124505 -0.003041782 -0.001077338 6 1 0.002129440 0.003041376 -0.001077895 7 1 -0.000475741 0.000000590 -0.000300845 8 8 -0.003994330 0.002567624 -0.002724939 9 8 -0.004014513 -0.002568007 -0.002722001 10 6 0.002904260 -0.003886189 0.003970150 11 6 0.002895543 0.003889045 0.003980767 12 6 0.046606946 0.014346713 -0.038190858 13 6 0.001208763 0.000155464 -0.000322466 14 6 0.001203069 -0.000149860 -0.000319251 15 6 0.046575312 -0.014311073 -0.038171504 16 1 -0.004161702 0.001028680 0.000957977 17 1 -0.004165294 -0.001027477 0.000959498 18 1 0.000888967 0.000678804 -0.000536886 19 1 -0.001664235 0.000137702 -0.000119996 20 1 -0.001665838 -0.000136059 -0.000120073 21 1 0.000885788 -0.000677671 -0.000535266 22 1 0.001403911 0.000597393 0.001881148 23 1 0.001404613 -0.000599235 0.001879664 ------------------------------------------------------------------- Cartesian Forces: Max 0.046606946 RMS 0.014662070 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= -0.0010574869 Current lowest Hessian eigenvalue = 0.0005781654 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685383 at pt 47 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 = 2.06266 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355125 -0.000387 0.319670 2 6 0 0.468092 0.760692 -0.857643 3 6 0 0.467942 -0.759983 -0.858292 4 1 0 2.197660 -0.000785 1.406792 5 1 0 0.369070 1.328611 -1.783929 6 1 0 0.368493 -1.327238 -1.784889 7 1 0 3.400458 -0.000456 -0.016379 8 8 0 1.707876 -1.159810 -0.254040 9 8 0 1.708301 1.159667 -0.253183 10 6 0 -0.626986 0.672944 1.471462 11 6 0 -0.627195 -0.673846 1.471098 12 6 0 -0.908831 -1.321139 0.173457 13 6 0 -2.122226 -0.771260 -0.578171 14 6 0 -2.121758 0.772026 -0.577959 15 6 0 -0.908162 1.321071 0.174069 16 1 0 -0.294520 1.278555 2.305050 17 1 0 -0.294812 -1.280005 2.304326 18 1 0 -0.861478 -2.416738 0.181220 19 1 0 -2.098313 -1.151047 -1.618080 20 1 0 -2.097411 1.152068 -1.617766 21 1 0 -0.860761 2.416695 0.182704 22 1 0 -3.065947 1.151063 -0.146253 23 1 0 -3.066560 -1.149845 -0.146370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350787 0.000000 3 C 2.350753 1.520676 0.000000 4 H 1.098467 2.949393 2.949392 0.000000 5 H 3.183674 1.091028 2.286658 3.910465 0.000000 6 H 3.183773 2.286735 1.090986 3.910519 2.655849 7 H 1.098021 3.144176 3.144098 1.863367 3.752328 8 O 1.446491 2.364261 1.436112 2.083648 3.213285 9 O 1.446467 1.436200 2.364255 2.083660 2.040898 10 C 3.266953 2.575195 2.946167 2.904603 3.466929 11 C 3.267043 2.946284 2.575422 2.904644 3.949377 12 C 3.524085 2.700575 1.809670 3.593708 3.533492 13 C 4.631094 3.022372 2.605295 4.816132 3.474172 14 C 4.630857 2.604932 3.021950 4.815999 2.822831 15 C 3.523705 1.809014 2.700041 3.593473 2.337763 16 H 3.549372 3.294296 3.839754 2.941860 4.142777 17 H 3.549429 3.839859 3.294597 2.941834 4.894839 18 H 4.025475 3.597646 2.364906 4.086218 4.404963 19 H 4.991193 3.289293 2.704787 5.378507 3.502026 20 H 4.990680 2.704213 3.288430 5.378165 2.478368 21 H 4.025291 2.364428 3.597278 4.086141 2.562041 22 H 5.561559 3.626003 4.080131 5.607519 3.809573 23 H 5.561755 4.080420 3.626504 5.607554 4.541795 6 7 8 9 10 6 H 0.000000 7 H 3.752438 0.000000 8 O 2.040950 2.065289 0.000000 9 O 3.213395 2.065274 2.319477 0.000000 10 C 3.949117 4.345969 3.433354 2.943614 0.000000 11 C 3.466953 4.346037 2.943606 3.433578 1.346790 12 C 2.338100 4.511121 2.656301 3.631225 2.395959 13 C 2.822935 5.604444 3.863381 4.301980 2.919326 14 C 3.473462 5.604192 4.301512 3.863300 2.538560 15 C 3.532833 4.510755 3.630662 2.656026 1.477281 16 H 4.894624 4.547281 4.062530 3.251151 1.082666 17 H 4.142932 4.547300 3.251222 4.062673 2.148955 18 H 2.562308 4.903219 2.893250 4.425284 3.356463 19 H 2.478709 5.841728 4.043236 4.657537 3.877760 20 H 3.500796 5.841174 4.656687 4.042967 3.454713 21 H 4.404489 4.903085 4.424933 2.893129 2.180876 22 H 4.541198 6.569418 5.304822 4.775453 2.965490 23 H 3.809961 6.569651 4.775660 5.305144 3.448400 11 12 13 14 15 11 C 0.000000 12 C 1.477220 0.000000 13 C 2.538525 1.529587 0.000000 14 C 2.919400 2.533210 1.543287 0.000000 15 C 2.396022 2.642210 2.533312 1.529644 0.000000 16 H 2.148957 3.417524 3.981860 3.450667 2.217981 17 H 1.082671 2.217953 3.450660 3.981975 3.417571 18 H 2.180904 1.096650 2.207659 3.511820 3.738108 19 H 3.454697 2.157175 1.107349 2.186461 3.277137 20 H 3.877702 3.276881 2.186450 1.107349 2.157209 21 H 3.356480 3.738154 3.511878 2.207636 1.096683 22 H 3.448714 3.296535 2.184603 1.105230 2.188046 23 H 2.965346 2.188018 1.105235 2.184608 3.296482 16 17 18 19 20 16 H 0.000000 17 H 2.558560 0.000000 18 H 4.299684 2.474035 0.000000 19 H 4.954552 4.319088 2.523731 0.000000 20 H 4.319131 4.954508 4.183331 2.303115 0.000000 21 H 2.473933 4.299671 4.833434 4.183676 2.523941 22 H 3.702154 4.426581 4.206677 2.898673 1.761651 23 H 4.426148 3.702086 2.564122 1.761657 2.898803 21 22 23 21 H 0.000000 22 H 2.563763 0.000000 23 H 4.206430 2.300909 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): 1.9893732 1.1109605 1.0174327 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 383.8993062088 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000164 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) = -0.710803097047E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=3.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-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 -0.005960484 0.000000584 -0.001858208 2 6 -0.040409553 0.014765915 0.036088966 3 6 -0.040449646 -0.014817212 0.036111029 4 1 -0.000146960 0.000000055 -0.000083418 5 1 0.001615311 -0.002953117 -0.000659259 6 1 0.001619632 0.002952391 -0.000658912 7 1 -0.000515539 0.000000541 -0.000317526 8 8 -0.004923466 0.002601241 -0.002633921 9 8 -0.004943552 -0.002602446 -0.002631796 10 6 0.002519055 -0.002877273 0.002716417 11 6 0.002510340 0.002881476 0.002725068 12 6 0.045747348 0.014058326 -0.036206388 13 6 0.002145321 0.000210127 -0.000358418 14 6 0.002138068 -0.000204193 -0.000354900 15 6 0.045702937 -0.014018818 -0.036177836 16 1 -0.004226052 0.001016995 0.000835302 17 1 -0.004229708 -0.001015737 0.000836562 18 1 0.001062556 0.000707049 -0.000673154 19 1 -0.001737028 0.000089245 -0.000075351 20 1 -0.001738394 -0.000087463 -0.000075392 21 1 0.001059276 -0.000705574 -0.000671442 22 1 0.001579705 0.000605727 0.002061891 23 1 0.001580832 -0.000607841 0.002060688 ------------------------------------------------------------------- Cartesian Forces: Max 0.045747348 RMS 0.014124085 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487097 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32050 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353081 -0.000387 0.319050 2 6 0 0.455036 0.765263 -0.845891 3 6 0 0.454871 -0.764572 -0.846530 4 1 0 2.197026 -0.000785 1.406459 5 1 0 0.374484 1.317314 -1.786085 6 1 0 0.373922 -1.315945 -1.787042 7 1 0 3.398342 -0.000454 -0.017666 8 8 0 1.706536 -1.159162 -0.254681 9 8 0 1.706956 1.159018 -0.253824 10 6 0 -0.626219 0.672103 1.472167 11 6 0 -0.626431 -0.673004 1.471805 12 6 0 -0.893860 -1.316554 0.161798 13 6 0 -2.121354 -0.771183 -0.578286 14 6 0 -2.120888 0.771950 -0.578073 15 6 0 -0.893207 1.316501 0.162422 16 1 0 -0.311269 1.282604 2.308222 17 1 0 -0.311575 -1.284049 2.307503 18 1 0 -0.856957 -2.413976 0.178327 19 1 0 -2.105280 -1.150812 -1.618302 20 1 0 -2.104383 1.151840 -1.617987 21 1 0 -0.856254 2.413939 0.179817 22 1 0 -3.059427 1.153453 -0.137763 23 1 0 -3.060035 -1.152244 -0.137884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354970 0.000000 3 C 2.354944 1.529835 0.000000 4 H 1.098550 2.948633 2.948633 0.000000 5 H 3.175339 1.093259 2.285492 3.905302 0.000000 6 H 3.175435 2.285558 1.093219 3.905356 2.633259 7 H 1.098156 3.152035 3.151970 1.863140 3.742664 8 O 1.445665 2.370484 1.439671 2.083699 3.201952 9 O 1.445643 1.439753 2.370489 2.083711 2.036753 10 C 3.264682 2.559528 2.934135 2.903069 3.468993 11 C 3.264775 2.934262 2.559742 2.903112 3.946776 12 C 3.507086 2.677483 1.772141 3.582458 3.512862 13 C 4.628165 3.011654 2.590160 4.814679 3.471282 14 C 4.627930 2.589817 3.011229 4.814548 2.825525 15 C 3.506724 1.771529 2.676969 3.582236 2.324590 16 H 3.563935 3.286836 3.838015 2.958346 4.151483 17 H 3.564005 3.838133 3.287130 2.958332 4.898492 18 H 4.018652 3.588580 2.343450 4.081496 4.392935 19 H 4.995378 3.289860 2.701700 5.383454 3.502717 20 H 4.994870 2.701148 3.289006 5.383116 2.490064 21 H 4.018481 2.343009 3.588227 4.081429 2.565555 22 H 5.552952 3.606049 4.065890 5.598856 3.812553 23 H 5.553143 4.066181 3.606526 5.598888 4.539956 6 7 8 9 10 6 H 0.000000 7 H 3.742769 0.000000 8 O 2.036805 2.064216 0.000000 9 O 3.202059 2.064203 2.318181 0.000000 10 C 3.946525 4.343849 3.431804 2.942760 0.000000 11 C 3.469030 4.343920 2.942761 3.432025 1.345106 12 C 2.324919 4.493030 2.638235 3.614615 2.396551 13 C 2.825643 5.601371 3.861086 4.299640 2.919394 14 C 3.470589 5.601121 4.299180 3.861003 2.539191 15 C 3.512235 4.492682 3.614076 2.637975 1.483902 16 H 4.898278 4.562588 4.074583 3.263829 1.082077 17 H 4.151653 4.562621 3.263917 4.074732 2.150189 18 H 2.565816 4.896026 2.886789 4.418902 3.354272 19 H 2.490419 5.845957 4.048392 4.661573 3.880933 20 H 3.501505 5.845408 4.660734 4.048123 3.458927 21 H 4.392483 4.895904 4.418567 2.886679 2.181073 22 H 4.539376 6.561151 5.298704 4.767799 2.957039 23 H 3.812949 6.561380 4.768007 5.299017 3.441507 11 12 13 14 15 11 C 0.000000 12 C 1.483845 0.000000 13 C 2.539155 1.533589 0.000000 14 C 2.919468 2.532757 1.543133 0.000000 15 C 2.396619 2.633055 2.532867 1.533645 0.000000 16 H 2.150190 3.420843 3.978237 3.444733 2.223569 17 H 1.082082 2.223547 3.444722 3.978353 3.420895 18 H 2.181104 1.098166 2.206792 3.509956 3.730686 19 H 3.458910 2.159575 1.107253 2.186169 3.275321 20 H 3.880878 3.275053 2.186157 1.107253 2.159610 21 H 3.354291 3.730726 3.510014 2.206768 1.098199 22 H 3.441820 3.298538 2.185924 1.104660 2.192990 23 H 2.956890 2.192972 1.104665 2.185929 3.298488 16 17 18 19 20 16 H 0.000000 17 H 2.566653 0.000000 18 H 4.301038 2.471349 0.000000 19 H 4.955560 4.318226 2.526216 0.000000 20 H 4.318272 4.955521 4.183044 2.302652 0.000000 21 H 2.471241 4.301027 4.827915 4.183390 2.526425 22 H 3.681290 4.412644 4.204442 2.900349 1.761583 23 H 4.412214 3.681212 2.558419 1.761589 2.900479 21 22 23 21 H 0.000000 22 H 2.558058 0.000000 23 H 4.204194 2.305696 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): 1.9950361 1.1154075 1.0207315 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 384.2380722806 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.798589744984E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=9.87D-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 -0.006282485 0.000000261 -0.001857249 2 6 -0.037569385 0.012626229 0.034024369 3 6 -0.037617200 -0.012681139 0.034054930 4 1 -0.000171725 0.000000135 -0.000085791 5 1 0.001125452 -0.002798856 -0.000314797 6 1 0.001128965 0.002797655 -0.000313492 7 1 -0.000548881 0.000000467 -0.000329834 8 8 -0.005786402 0.002570725 -0.002491337 9 8 -0.005805874 -0.002572974 -0.002490098 10 6 0.002096503 -0.002094583 0.001559564 11 6 0.002088337 0.002100088 0.001565722 12 6 0.043701372 0.013279590 -0.033447589 13 6 0.003062954 0.000246025 -0.000333235 14 6 0.003053627 -0.000239723 -0.000329267 15 6 0.043644344 -0.013236503 -0.033409937 16 1 -0.004219636 0.000980879 0.000697222 17 1 -0.004223307 -0.000979622 0.000698121 18 1 0.001206117 0.000698696 -0.000776943 19 1 -0.001765334 0.000032615 -0.000019693 20 1 -0.001766410 -0.000030704 -0.000019685 21 1 0.001202734 -0.000696866 -0.000775117 22 1 0.001722280 0.000588308 0.002197480 23 1 0.001723955 -0.000590702 0.002196655 ------------------------------------------------------------------- Cartesian Forces: Max 0.043701372 RMS 0.013257491 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401456 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57834 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350783 -0.000387 0.318389 2 6 0 0.442180 0.769395 -0.834145 3 6 0 0.441997 -0.768724 -0.834772 4 1 0 2.196234 -0.000784 1.406093 5 1 0 0.378313 1.305912 -1.787086 6 1 0 0.377764 -1.304550 -1.788037 7 1 0 3.395937 -0.000452 -0.019095 8 8 0 1.704875 -1.158483 -0.255326 9 8 0 1.705289 1.158338 -0.254469 10 6 0 -0.625552 0.671447 1.472532 11 6 0 -0.625767 -0.672346 1.472171 12 6 0 -0.878683 -1.311985 0.150370 13 6 0 -2.120092 -0.771090 -0.578389 14 6 0 -2.119630 0.771860 -0.578174 15 6 0 -0.878053 1.311948 0.151009 16 1 0 -0.329121 1.286768 2.311045 17 1 0 -0.329443 -1.288208 2.310329 18 1 0 -0.851555 -2.411111 0.174849 19 1 0 -2.112803 -1.150815 -1.618289 20 1 0 -2.111910 1.151851 -1.617974 21 1 0 -0.850866 2.411083 0.176348 22 1 0 -3.051895 1.155898 -0.128146 23 1 0 -3.052494 -1.154700 -0.128269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358741 0.000000 3 C 2.358725 1.538120 0.000000 4 H 1.098628 2.947634 2.947635 0.000000 5 H 3.167030 1.095457 2.283653 3.899831 0.000000 6 H 3.167124 2.283705 1.095421 3.899885 2.610461 7 H 1.098291 3.159375 3.159324 1.862913 3.733421 8 O 1.444829 2.376161 1.443097 2.083749 3.190501 9 O 1.444808 1.443172 2.376179 2.083760 2.032624 10 C 3.262204 2.543698 2.921884 2.901515 3.469207 11 C 3.262299 2.922024 2.543894 2.901561 3.942644 12 C 3.489694 2.654448 1.734887 3.570883 3.491011 13 C 4.624599 3.000625 2.574886 4.812714 3.466542 14 C 4.624368 2.574568 3.000196 4.812586 2.826022 15 C 3.489358 1.734332 2.653958 3.570679 2.309698 16 H 3.579012 3.279451 3.836122 2.975593 4.158787 17 H 3.579095 3.836255 3.279732 2.975592 4.900938 18 H 4.010880 3.578748 2.321647 4.076108 4.379272 19 H 4.999781 3.290901 2.699425 5.388623 3.502807 20 H 4.999278 2.698896 3.290055 5.388289 2.500709 21 H 4.010726 2.321250 3.578412 4.076052 2.566585 22 H 5.543042 3.585580 4.051021 5.588798 3.813255 23 H 5.543225 4.051315 3.586028 5.588823 4.536157 6 7 8 9 10 6 H 0.000000 7 H 3.733523 0.000000 8 O 2.032673 2.063136 0.000000 9 O 3.190606 2.063125 2.316821 0.000000 10 C 3.942399 4.341517 3.430018 2.941499 0.000000 11 C 3.469252 4.341592 2.941508 3.430235 1.343793 12 C 2.310007 4.474506 2.619718 3.597680 2.397121 13 C 2.826148 5.597613 3.858084 4.296645 2.919047 14 C 3.465865 5.597367 4.296195 3.858000 2.539241 15 C 3.490420 4.474184 3.597173 2.619478 1.490107 16 H 4.900723 4.578487 4.086887 3.276764 1.081479 17 H 4.158967 4.578535 3.276868 4.087042 2.151705 18 H 2.566832 4.887747 2.879142 4.411659 3.352197 19 H 2.501075 5.850382 4.053689 4.665836 3.884035 20 H 3.501615 5.849837 4.665008 4.053419 3.462842 21 H 4.378843 4.887641 4.411344 2.879046 2.181099 22 H 4.535593 6.551609 5.291445 4.758862 2.946863 23 H 3.813654 6.551830 4.759067 5.291746 3.433282 11 12 13 14 15 11 C 0.000000 12 C 1.490055 0.000000 13 C 2.539203 1.537776 0.000000 14 C 2.919122 2.532418 1.542950 0.000000 15 C 2.397194 2.623934 2.532534 1.537829 0.000000 16 H 2.151705 3.424040 3.973812 3.437825 2.228837 17 H 1.081482 2.228823 3.437808 3.973928 3.424098 18 H 2.181130 1.099733 2.205952 3.508043 3.723230 19 H 3.462825 2.162680 1.107085 2.185992 3.274175 20 H 3.883982 3.273894 2.185980 1.107085 2.162715 21 H 3.352218 3.723263 3.508103 2.205928 1.099763 22 H 3.433597 3.300132 2.187294 1.104142 2.197241 23 H 2.946706 2.197234 1.104146 2.187300 3.300082 16 17 18 19 20 16 H 0.000000 17 H 2.574976 0.000000 18 H 4.302392 2.468559 0.000000 19 H 4.956107 4.316630 2.528723 0.000000 20 H 4.316681 4.956072 4.182991 2.302666 0.000000 21 H 2.468448 4.302385 4.822194 4.183339 2.528930 22 H 3.657906 4.396767 4.202006 2.902300 1.761584 23 H 4.396337 3.657813 2.552368 1.761589 2.902430 21 22 23 21 H 0.000000 22 H 2.552006 0.000000 23 H 4.201757 2.310598 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): 2.0010104 1.1201565 1.0242381 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 384.6104003505 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.880071730331E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=8.78D-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 -0.006501727 -0.000000185 -0.001817665 2 6 -0.033663609 0.010349400 0.030999209 3 6 -0.033717234 -0.010406493 0.031037149 4 1 -0.000197539 0.000000213 -0.000086958 5 1 0.000683557 -0.002588499 -0.000058343 6 1 0.000686157 0.002586695 -0.000056123 7 1 -0.000574088 0.000000369 -0.000336638 8 8 -0.006529620 0.002467802 -0.002298854 9 8 -0.006548005 -0.002471339 -0.002298581 10 6 0.001629815 -0.001488552 0.000534934 11 6 0.001622774 0.001495319 0.000538100 12 6 0.040430652 0.011987688 -0.029901435 13 6 0.003918767 0.000259816 -0.000237487 14 6 0.003906896 -0.000253099 -0.000232910 15 6 0.040362480 -0.011941837 -0.029855757 16 1 -0.004138970 0.000919786 0.000551535 17 1 -0.004142583 -0.000918602 0.000551978 18 1 0.001310021 0.000650647 -0.000840850 19 1 -0.001745025 -0.000028784 0.000045394 20 1 -0.001745785 0.000030803 0.000045464 21 1 0.001306545 -0.000648480 -0.000838902 22 1 0.001822093 0.000543776 0.002278549 23 1 0.001824428 -0.000546446 0.002278191 ------------------------------------------------------------------- Cartesian Forces: Max 0.040430652 RMS 0.012051306 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440376 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83618 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348157 -0.000387 0.317678 2 6 0 0.429626 0.773067 -0.822465 3 6 0 0.429420 -0.772419 -0.823076 4 1 0 2.195225 -0.000783 1.405683 5 1 0 0.380631 1.294316 -1.787180 6 1 0 0.380092 -1.292965 -1.788118 7 1 0 3.393160 -0.000451 -0.020702 8 8 0 1.702824 -1.157769 -0.255980 9 8 0 1.703234 1.157623 -0.255122 10 6 0 -0.625009 0.670933 1.472556 11 6 0 -0.625226 -0.671828 1.472196 12 6 0 -0.863322 -1.307515 0.139210 13 6 0 -2.118361 -0.770986 -0.578448 14 6 0 -2.117904 0.771758 -0.578231 15 6 0 -0.862722 1.307496 0.139868 16 1 0 -0.348438 1.291072 2.313522 17 1 0 -0.348777 -1.292507 2.312807 18 1 0 -0.845151 -2.408236 0.170777 19 1 0 -2.120966 -1.151120 -1.617956 20 1 0 -2.120076 1.152166 -1.617641 21 1 0 -0.844479 2.408219 0.172285 22 1 0 -3.043167 1.158347 -0.117181 23 1 0 -3.043754 -1.157163 -0.117305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361973 0.000000 3 C 2.361970 1.545486 0.000000 4 H 1.098701 2.946325 2.946329 0.000000 5 H 3.158771 1.097623 2.281068 3.894150 0.000000 6 H 3.158862 2.281102 1.097591 3.894201 2.587281 7 H 1.098423 3.166021 3.165990 1.862693 3.724540 8 O 1.443977 2.381190 1.446254 2.083794 3.178913 9 O 1.443957 1.446319 2.381225 2.083803 2.028586 10 C 3.259467 2.527807 2.909469 2.899896 3.467823 11 C 3.259563 2.909623 2.527978 2.899944 3.937131 12 C 3.471891 2.631606 1.698088 3.558962 3.468129 13 C 4.620242 2.989294 2.559499 4.810095 3.459981 14 C 4.620017 2.559211 2.988862 4.809971 2.824412 15 C 3.471586 1.697605 2.631148 3.558781 2.293385 16 H 3.594841 3.272327 3.834228 2.993874 4.165010 17 H 3.594936 3.834376 3.272590 2.993889 4.902406 18 H 4.002066 3.568231 2.299603 4.069977 4.364061 19 H 5.004390 3.292540 2.698095 5.393994 3.502397 20 H 5.003892 2.697591 3.291700 5.393663 2.510475 21 H 4.001930 2.299259 3.567916 4.069934 2.565381 22 H 5.531559 3.564570 4.035469 5.577047 3.811795 23 H 5.531730 4.035765 3.564979 5.577061 4.530413 6 7 8 9 10 6 H 0.000000 7 H 3.724638 0.000000 8 O 2.028631 2.062032 0.000000 9 O 3.179018 2.062023 2.315392 0.000000 10 C 3.936891 4.338924 3.427943 2.939805 0.000000 11 C 3.467870 4.339000 2.939821 3.428155 1.342761 12 C 2.293662 4.455517 2.600712 3.580448 2.397678 13 C 2.824541 5.593002 3.854224 4.292861 2.918192 14 C 3.459320 5.592761 4.292422 3.854139 2.538627 15 C 3.467580 4.455226 3.579979 2.600501 1.495920 16 H 4.902188 4.595236 4.099614 3.290152 1.080874 17 H 4.165193 4.595298 3.290271 4.099774 2.153467 18 H 2.565604 4.878255 2.870186 4.403522 3.350279 19 H 2.510850 5.854985 4.059113 4.670344 3.887033 20 H 3.501224 5.854444 4.669527 4.058840 3.466428 21 H 4.363659 4.878168 4.403230 2.870106 2.181063 22 H 4.529864 6.540522 5.282811 4.748405 2.934676 23 H 3.812188 6.540732 4.748603 5.283097 3.423436 11 12 13 14 15 11 C 0.000000 12 C 1.495874 0.000000 13 C 2.538587 1.542083 0.000000 14 C 2.918267 2.532207 1.542744 0.000000 15 C 2.397754 2.615011 2.532330 1.542130 0.000000 16 H 2.153467 3.427155 3.968400 3.429713 2.233725 17 H 1.080876 2.233720 3.429689 3.968514 3.427217 18 H 2.181094 1.101324 2.205219 3.506178 3.715902 19 H 3.466410 2.166509 1.106836 2.185978 3.273823 20 H 3.886981 3.273528 2.185964 1.106837 2.166542 21 H 3.350304 3.715929 3.506240 2.205196 1.101352 22 H 3.423755 3.301202 2.188689 1.103689 2.200605 23 H 2.934508 2.200611 1.103693 2.188695 3.301148 16 17 18 19 20 16 H 0.000000 17 H 2.583579 0.000000 18 H 4.303831 2.465671 0.000000 19 H 4.956075 4.314110 2.531326 0.000000 20 H 4.314167 4.956041 4.183341 2.303286 0.000000 21 H 2.465557 4.303827 4.816456 4.183692 2.531531 22 H 3.631460 4.378501 4.199371 2.904551 1.761680 23 H 4.378070 3.631344 2.545983 1.761683 2.904684 21 22 23 21 H 0.000000 22 H 2.545624 0.000000 23 H 4.199121 2.315510 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): 2.0072530 1.1252520 1.0279869 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 385.0181290377 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.953130283750E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=5.93D-09 Max=3.97D-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 -0.006592177 -0.000000783 -0.001732745 2 6 -0.028668561 0.007942398 0.026941257 3 6 -0.028724423 -0.007999407 0.026984106 4 1 -0.000224336 0.000000286 -0.000086477 5 1 0.000311325 -0.002325603 0.000102294 6 1 0.000313027 0.002323148 0.000105263 7 1 -0.000588281 0.000000252 -0.000335720 8 8 -0.007086462 0.002278377 -0.002054284 9 8 -0.007103388 -0.002283466 -0.002055075 10 6 0.001104283 -0.001014103 -0.000324996 11 6 0.001098952 0.001022074 -0.000325196 12 6 0.035876100 0.010158429 -0.025539332 13 6 0.004665191 0.000246414 -0.000057333 14 6 0.004650413 -0.000239232 -0.000051987 15 6 0.035800195 -0.010111428 -0.025488148 16 1 -0.003974168 0.000830397 0.000405362 17 1 -0.003977617 -0.000829350 0.000405248 18 1 0.001364077 0.000560608 -0.000857754 19 1 -0.001669802 -0.000091248 0.000118339 20 1 -0.001670243 0.000093344 0.000118469 21 1 0.001360547 -0.000558188 -0.000855700 22 1 0.001866129 0.000469722 0.002292119 23 1 0.001869220 -0.000472639 0.002292287 ------------------------------------------------------------------- Cartesian Forces: Max 0.035876100 RMS 0.010489842 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655979 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09400 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345080 -0.000388 0.316899 2 6 0 0.417531 0.776212 -0.810963 3 6 0 0.417300 -0.775590 -0.811553 4 1 0 2.193891 -0.000781 1.405214 5 1 0 0.381501 1.282366 -1.786648 6 1 0 0.380969 -1.281030 -1.787569 7 1 0 3.389875 -0.000450 -0.022548 8 8 0 1.700275 -1.157020 -0.256648 9 8 0 1.700679 1.156872 -0.255791 10 6 0 -0.624640 0.670530 1.472222 11 6 0 -0.624860 -0.671421 1.471861 12 6 0 -0.847792 -1.303269 0.128390 13 6 0 -2.116019 -0.770877 -0.578407 14 6 0 -2.115570 0.771654 -0.578187 15 6 0 -0.847229 1.303272 0.129073 16 1 0 -0.369826 1.295547 2.315672 17 1 0 -0.370183 -1.296977 2.314955 18 1 0 -0.837524 -2.405485 0.166070 19 1 0 -2.129918 -1.151826 -1.617161 20 1 0 -2.129029 1.152884 -1.616845 21 1 0 -0.836872 2.405482 0.167590 22 1 0 -3.032943 1.160717 -0.104494 23 1 0 -3.033511 -1.159549 -0.104615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364450 0.000000 3 C 2.364462 1.551802 0.000000 4 H 1.098767 2.944590 2.944598 0.000000 5 H 3.150557 1.099751 2.277559 3.888342 0.000000 6 H 3.150645 2.277573 1.099726 3.888391 2.563396 7 H 1.098554 3.171692 3.171683 1.862493 3.715909 8 O 1.443096 2.385389 1.448942 2.083825 3.167123 9 O 1.443079 1.448995 2.385444 2.083832 2.024723 10 C 3.256400 2.512016 2.896986 2.898148 3.465097 11 C 3.256496 2.897155 2.512156 2.898198 3.930386 12 C 3.453617 2.609151 1.662046 3.546630 3.444421 13 C 4.614827 2.977657 2.544029 4.806570 3.451559 14 C 4.614610 2.543778 2.977222 4.806452 2.820738 15 C 3.453352 1.661649 2.608731 3.546477 2.276006 16 H 3.611822 3.265806 3.832586 3.013644 4.170575 17 H 3.611929 3.832750 3.266042 3.013674 4.903182 18 H 3.992019 3.557099 2.277474 4.062949 4.347341 19 H 5.009192 3.294963 2.697940 5.399535 3.501605 20 H 5.008698 2.697462 3.294131 5.399205 2.519595 21 H 3.991907 2.277194 3.556808 4.062923 2.562200 22 H 5.518050 3.542982 4.019129 5.563101 3.808263 23 H 5.518203 4.019426 3.543343 5.563097 4.522663 6 7 8 9 10 6 H 0.000000 7 H 3.716006 0.000000 8 O 2.024764 2.060875 0.000000 9 O 3.167229 2.060869 2.313892 0.000000 10 C 3.930149 4.335998 3.425516 2.937629 0.000000 11 C 3.465141 4.336076 2.937652 3.425721 1.341951 12 C 2.276235 4.435983 2.581141 3.562947 2.398241 13 C 2.820864 5.587254 3.849251 4.288062 2.916666 14 C 3.450915 5.587021 4.287638 3.849167 2.537179 15 C 3.443922 4.435733 3.562526 2.580966 1.501319 16 H 4.902961 4.613267 4.113057 3.304337 1.080271 17 H 4.170754 4.613344 3.304471 4.113220 2.155465 18 H 2.562388 4.867307 2.859682 4.394409 3.348614 19 H 2.519978 5.859742 4.064653 4.675135 3.889875 20 H 3.500453 5.859204 4.674330 4.064376 3.469609 21 H 4.346970 4.867243 4.394145 2.859623 2.181093 22 H 4.522131 6.527451 5.272420 4.736041 2.919973 23 H 3.808643 6.527643 4.736227 5.272685 3.411489 11 12 13 14 15 11 C 0.000000 12 C 1.501281 0.000000 13 C 2.537133 1.546415 0.000000 14 C 2.916742 2.532156 1.542531 0.000000 15 C 2.398321 2.606541 2.532282 1.546455 0.000000 16 H 2.155464 3.430233 3.961690 3.420016 2.238122 17 H 1.080272 2.238128 3.419980 3.961803 3.430299 18 H 2.181122 1.102908 2.204707 3.504501 3.708954 19 H 3.469589 2.171113 1.106493 2.186194 3.274467 20 H 3.889823 3.274156 2.186179 1.106493 2.171143 21 H 3.348643 3.708974 3.504566 2.204687 1.102931 22 H 3.411817 3.301567 2.190068 1.103327 2.202777 23 H 2.919785 2.202796 1.103329 2.190075 3.301504 16 17 18 19 20 16 H 0.000000 17 H 2.592525 0.000000 18 H 4.305481 2.462703 0.000000 19 H 4.955274 4.310369 2.534138 0.000000 20 H 4.310434 4.955241 4.184347 2.304710 0.000000 21 H 2.462589 4.305483 4.810967 4.184703 2.534340 22 H 3.601052 4.357096 4.196530 2.907141 1.761910 23 H 4.356662 3.600905 2.539288 1.761912 2.907279 21 22 23 21 H 0.000000 22 H 2.538937 0.000000 23 H 4.196279 2.320266 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): 2.0137040 1.1307738 1.0320372 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 385.4647294972 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.101556028603 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=4.34D-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 -0.006507615 -0.000001518 -0.001588670 2 6 -0.022593106 0.005432668 0.021779230 3 6 -0.022645345 -0.005486150 0.021822653 4 1 -0.000252000 0.000000337 -0.000083449 5 1 0.000026583 -0.002006417 0.000163955 6 1 0.000027522 0.002003343 0.000167364 7 1 -0.000586499 0.000000121 -0.000322988 8 8 -0.007362774 0.001979491 -0.001751167 9 8 -0.007377974 -0.001986400 -0.001753106 10 6 0.000496975 -0.000634003 -0.000980241 11 6 0.000493921 0.000643120 -0.000983985 12 6 0.029994959 0.007784509 -0.020355551 13 6 0.005239262 0.000197782 0.000228601 14 6 0.005221472 -0.000190122 0.000234818 15 6 0.029917374 -0.007739151 -0.020303274 16 1 -0.003706337 0.000705576 0.000265674 17 1 -0.003709465 -0.000704735 0.000264951 18 1 0.001355848 0.000427997 -0.000819388 19 1 -0.001529644 -0.000149859 0.000197236 20 1 -0.001529828 0.000151985 0.000197428 21 1 0.001352372 -0.000425484 -0.000817302 22 1 0.001835215 0.000362427 0.002218258 23 1 0.001839082 -0.000365518 0.002218954 ------------------------------------------------------------------- Cartesian Forces: Max 0.029994959 RMS 0.008567871 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002176007 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35178 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341333 -0.000389 0.316029 2 6 0 0.406197 0.778683 -0.799884 3 6 0 0.405937 -0.778091 -0.800450 4 1 0 2.192012 -0.000779 1.404660 5 1 0 0.380953 1.269819 -1.785878 6 1 0 0.380425 -1.268506 -1.786775 7 1 0 3.385838 -0.000450 -0.024715 8 8 0 1.697036 -1.156243 -0.257337 9 8 0 1.697433 1.156091 -0.256482 10 6 0 -0.624573 0.670223 1.471483 11 6 0 -0.624793 -0.671109 1.471119 12 6 0 -0.832114 -1.299481 0.118067 13 6 0 -2.112801 -0.770782 -0.578143 14 6 0 -2.112364 0.771563 -0.577920 15 6 0 -0.831595 1.299510 0.118780 16 1 0 -0.394353 1.300210 2.317557 17 1 0 -0.394730 -1.301636 2.316834 18 1 0 -0.828263 -2.403084 0.160651 19 1 0 -2.139909 -1.153105 -1.615637 20 1 0 -2.139021 1.154178 -1.615319 21 1 0 -0.827634 2.403098 0.162185 22 1 0 -3.020723 1.162827 -0.089428 23 1 0 -3.021261 -1.161681 -0.089542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365791 0.000000 3 C 2.365820 1.556774 0.000000 4 H 1.098824 2.942229 2.942242 0.000000 5 H 3.142377 1.101833 2.272802 3.882511 0.000000 6 H 3.142462 2.272796 1.101815 3.882555 2.538325 7 H 1.098680 3.175878 3.175894 1.862346 3.707373 8 O 1.442174 2.388422 1.450829 2.083826 3.155042 9 O 1.442159 1.450867 2.388498 2.083830 2.021165 10 C 3.252905 2.496669 2.884656 2.896180 3.461358 11 C 3.252999 2.884838 2.496773 2.896231 3.922595 12 C 3.434763 2.587434 1.627357 3.533736 3.420211 13 C 4.607859 2.965698 2.528541 4.801649 3.441146 14 C 4.607654 2.528333 2.965263 4.801540 2.814969 15 C 3.434548 1.627063 2.587063 3.533616 2.258069 16 H 3.630654 3.260569 3.831679 3.035661 4.176147 17 H 3.630772 3.831859 3.260770 3.035708 4.903703 18 H 3.980380 3.545442 2.255564 4.054712 4.329133 19 H 5.014143 3.298472 2.699352 5.405145 3.500613 20 H 5.013652 2.698901 3.297649 5.404818 2.528385 21 H 3.980298 2.255358 3.545184 4.054705 2.557334 22 H 5.501738 3.520809 4.001839 5.546070 3.802735 23 H 5.501864 4.002133 3.521111 5.546040 4.512739 6 7 8 9 10 6 H 0.000000 7 H 3.707470 0.000000 8 O 2.021199 2.059618 0.000000 9 O 3.155151 2.059616 2.312335 0.000000 10 C 3.922364 4.332644 3.422669 2.934900 0.000000 11 C 3.461390 4.332721 2.934928 3.422864 1.341332 12 C 2.258237 4.415767 2.560868 3.545241 2.398863 13 C 2.815085 5.579851 3.842701 4.281845 2.914153 14 C 3.440525 5.579630 4.281440 3.842621 2.534530 15 C 3.419772 4.415567 3.544878 2.560737 1.506209 16 H 4.903481 4.633336 4.127729 3.319942 1.079688 17 H 4.176311 4.633425 3.320087 4.127895 2.157701 18 H 2.557472 4.854448 2.847184 4.384161 3.347384 19 H 2.528773 5.864601 4.070275 4.680266 3.892439 20 H 3.499487 5.864065 4.679476 4.069991 3.472191 21 H 4.328803 4.854413 4.383933 2.847152 2.181364 22 H 4.512226 6.511638 5.259613 4.721118 2.901834 23 H 3.803089 6.511804 4.721283 5.259849 3.396585 11 12 13 14 15 11 C 0.000000 12 C 1.506182 0.000000 13 C 2.534478 1.550610 0.000000 14 C 2.914229 2.532323 1.542345 0.000000 15 C 2.398943 2.598991 2.532449 1.550641 0.000000 16 H 2.157697 3.433335 3.953120 3.408052 2.241830 17 H 1.079688 2.241849 3.408001 3.953229 3.433402 18 H 2.181390 1.104431 2.204601 3.503254 3.702832 19 H 3.472169 2.176576 1.106029 2.186770 3.276463 20 H 3.892385 3.276138 2.186754 1.106030 2.176599 21 H 3.347417 3.702845 3.503321 2.204585 1.104449 22 H 3.396926 3.300913 2.191349 1.103100 2.203251 23 H 2.901617 2.203283 1.103102 2.191356 3.300833 16 17 18 19 20 16 H 0.000000 17 H 2.601846 0.000000 18 H 4.307540 2.459728 0.000000 19 H 4.953357 4.304886 2.537334 0.000000 20 H 4.304963 4.953322 4.186439 2.307284 0.000000 21 H 2.459618 4.307548 4.806182 4.186801 2.537530 22 H 3.565147 4.331225 4.193464 2.910102 1.762333 23 H 4.330783 3.564954 2.532374 1.762334 2.910249 21 22 23 21 H 0.000000 22 H 2.532039 0.000000 23 H 4.193211 2.324509 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): 2.0202452 1.1368625 1.0364902 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 385.9557146423 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.106521751686 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=1.31D-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 -0.006165279 -0.000002332 -0.001359749 2 6 -0.015585872 0.002925273 0.015506172 3 6 -0.015626173 -0.002970405 0.015543648 4 1 -0.000279841 0.000000345 -0.000076216 5 1 -0.000153540 -0.001617785 0.000129249 6 1 -0.000153060 0.001614325 0.000132585 7 1 -0.000559848 -0.000000006 -0.000290695 8 8 -0.007208362 0.001535338 -0.001378229 9 8 -0.007221787 -0.001544307 -0.001381340 10 6 -0.000222718 -0.000319629 -0.001370053 11 6 -0.000223012 0.000329728 -0.001377053 12 6 0.022847553 0.004923597 -0.014445650 13 6 0.005540577 0.000102335 0.000651159 14 6 0.005520189 -0.000094297 0.000658224 15 6 0.022777519 -0.004884116 -0.014398953 16 1 -0.003302066 0.000532852 0.000139262 17 1 -0.003304641 -0.000532234 0.000137939 18 1 0.001268240 0.000257112 -0.000714940 19 1 -0.001308486 -0.000196210 0.000278835 20 1 -0.001308555 0.000198300 0.000279078 21 1 0.001265032 -0.000254783 -0.000712982 22 1 0.001699806 0.000217786 0.002024312 23 1 0.001704322 -0.000220889 0.002025398 ------------------------------------------------------------------- Cartesian Forces: Max 0.022847553 RMS 0.006325050 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003332009 at pt 73 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60944 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336492 -0.000391 0.315048 2 6 0 0.396278 0.780188 -0.789912 3 6 0 0.395993 -0.779628 -0.790451 4 1 0 2.189086 -0.000776 1.403986 5 1 0 0.379006 1.256444 -1.785557 6 1 0 0.378483 -1.255165 -1.786425 7 1 0 3.380603 -0.000450 -0.027287 8 8 0 1.692764 -1.155489 -0.258048 9 8 0 1.693154 1.155331 -0.257195 10 6 0 -0.625151 0.670020 1.470242 11 6 0 -0.625370 -0.670897 1.469871 12 6 0 -0.816375 -1.296656 0.108619 13 6 0 -2.108174 -0.770748 -0.577338 14 6 0 -2.107754 0.771536 -0.577109 15 6 0 -0.815907 1.296714 0.109366 16 1 0 -0.423945 1.304947 2.319362 17 1 0 -0.424343 -1.306369 2.318625 18 1 0 -0.816575 -2.401498 0.154446 19 1 0 -2.151283 -1.155282 -1.612806 20 1 0 -2.150396 1.156375 -1.612485 21 1 0 -0.815976 2.401533 0.155997 22 1 0 -3.005709 1.164220 -0.070846 23 1 0 -3.006202 -1.163104 -0.070948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365305 0.000000 3 C 2.365349 1.559817 0.000000 4 H 1.098869 2.938920 2.938937 0.000000 5 H 3.134314 1.103824 2.266300 3.876877 0.000000 6 H 3.134397 2.266278 1.103814 3.876918 2.511609 7 H 1.098800 3.177607 3.177647 1.862325 3.698767 8 O 1.441206 2.389686 1.451324 2.083759 3.142716 9 O 1.441194 1.451346 2.389782 2.083759 2.018192 10 C 3.248884 2.482690 2.873142 2.893836 3.457232 11 C 3.248972 2.873331 2.482753 2.893884 3.914234 12 C 3.415184 2.567327 1.595456 3.519954 3.396345 13 C 4.598353 2.953450 2.513234 4.794261 3.428610 14 C 4.598166 2.513073 2.953027 4.794166 2.807037 15 C 3.415026 1.595272 2.567016 3.519872 2.240575 16 H 3.652560 3.258178 3.832583 3.061169 4.182995 17 H 3.652685 3.832772 3.258337 3.061233 4.904864 18 H 3.966477 3.533546 2.234639 4.044603 4.309706 19 H 5.019016 3.303523 2.702961 5.410427 3.499804 20 H 5.018531 2.702534 3.302718 5.410101 2.537291 21 H 3.966433 2.234516 3.533330 4.044621 2.551244 22 H 5.481272 3.498293 3.983460 5.524331 3.795397 23 H 5.481357 3.983738 3.498524 5.524261 4.500415 6 7 8 9 10 6 H 0.000000 7 H 3.698864 0.000000 8 O 2.018218 2.058195 0.000000 9 O 3.142832 2.058196 2.310820 0.000000 10 C 3.914012 4.328763 3.419386 2.931570 0.000000 11 C 3.457246 4.328834 2.931601 3.419564 1.340916 12 C 2.240669 4.394683 2.539715 3.527576 2.399666 13 C 2.807136 5.569792 3.833680 4.273449 2.909940 14 C 3.428022 5.569589 4.273074 3.833607 2.529834 15 C 3.395980 4.394543 3.527283 2.539635 1.510336 16 H 4.904646 4.656760 4.144544 3.338134 1.079176 17 H 4.183131 4.656860 3.338286 4.144708 2.160136 18 H 2.551318 4.838839 2.831868 4.372553 3.346966 19 H 2.537684 5.869350 4.075791 4.685756 3.894354 20 H 3.498716 5.868820 4.684986 4.075498 3.473632 21 H 4.309429 4.838842 4.372370 2.831868 2.182153 22 H 4.499933 6.491790 5.243257 4.702565 2.878583 23 H 3.795712 6.491915 4.702696 5.243451 3.377131 11 12 13 14 15 11 C 0.000000 12 C 1.510319 0.000000 13 C 2.529771 1.554304 0.000000 14 C 2.910017 2.532845 1.542284 0.000000 15 C 2.399743 2.593370 2.532966 1.554325 0.000000 16 H 2.160131 3.436528 3.941574 3.392534 2.244501 17 H 1.079175 2.244528 3.392459 3.941679 3.436595 18 H 2.182174 1.105791 2.205239 3.502921 3.698486 19 H 3.473606 2.182950 1.105404 2.187965 3.280456 20 H 3.894296 3.280118 2.187947 1.105406 2.182963 21 H 3.347001 3.698493 3.502988 2.205227 1.105803 22 H 3.377495 3.298683 2.192306 1.103099 2.201196 23 H 2.878325 2.201233 1.103100 2.192314 3.298577 16 17 18 19 20 16 H 0.000000 17 H 2.611315 0.000000 18 H 4.310307 2.456995 0.000000 19 H 4.949583 4.296661 2.541196 0.000000 20 H 4.296758 4.949544 4.190415 2.311657 0.000000 21 H 2.456896 4.310321 4.803031 4.190781 2.541383 22 H 3.521136 4.298468 4.190156 2.913379 1.763029 23 H 4.298012 3.520877 2.525646 1.763030 2.913541 21 22 23 21 H 0.000000 22 H 2.525338 0.000000 23 H 4.189897 2.327325 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): 2.0265396 1.1437547 1.0415079 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 386.4961428907 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000464 0.000000 0.000356 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) = -0.110050495494 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=9.31D-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=2.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 -0.005416839 -0.000003007 -0.001001716 2 6 -0.008223327 0.000732465 0.008387314 3 6 -0.008242670 -0.000763622 0.008411017 4 1 -0.000304601 0.000000272 -0.000061636 5 1 -0.000210122 -0.001137016 0.000014830 6 1 -0.000209628 0.001133734 0.000017349 7 1 -0.000491801 -0.000000087 -0.000223513 8 8 -0.006363315 0.000901686 -0.000924351 9 8 -0.006375204 -0.000912765 -0.000928464 10 6 -0.001075721 -0.000055057 -0.001393153 11 6 -0.001073026 0.000065716 -0.001402201 12 6 0.014845316 0.001841095 -0.008216701 13 6 0.005379510 -0.000049843 0.001237575 14 6 0.005358075 0.000057863 0.001245158 15 6 0.014794193 -0.001812836 -0.008183599 16 1 -0.002705842 0.000295102 0.000029952 17 1 -0.002707523 -0.000294628 0.000028234 18 1 0.001077206 0.000067406 -0.000531736 19 1 -0.000983011 -0.000212403 0.000354712 20 1 -0.000983254 0.000214355 0.000355006 21 1 0.001074652 -0.000065642 -0.000530204 22 1 0.001416120 0.000038904 0.001657528 23 1 0.001420811 -0.000041692 0.001658601 ------------------------------------------------------------------- Cartesian Forces: Max 0.014845316 RMS 0.003942640 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 = 0.000005906 at pt 28 Maximum DWI gradient std dev = 0.006061253 at pt 73 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 = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86663 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329840 -0.000395 0.314040 2 6 0 0.389329 0.780304 -0.783206 3 6 0 0.389032 -0.779776 -0.783725 4 1 0 2.183836 -0.000773 1.403199 5 1 0 0.376004 1.242925 -1.787190 6 1 0 0.375493 -1.241690 -1.788028 7 1 0 3.373509 -0.000451 -0.029962 8 8 0 1.687038 -1.154999 -0.258731 9 8 0 1.687415 1.154829 -0.257882 10 6 0 -0.627409 0.669963 1.468422 11 6 0 -0.627623 -0.670825 1.468038 12 6 0 -0.801053 -1.295952 0.101062 13 6 0 -2.101146 -0.770921 -0.575048 14 6 0 -2.100755 0.771719 -0.574808 15 6 0 -0.800640 1.296039 0.101843 16 1 0 -0.461324 1.308975 2.321655 17 1 0 -0.461738 -1.310392 2.320893 18 1 0 -0.801233 -2.401735 0.147801 19 1 0 -2.163884 -1.158799 -1.607391 20 1 0 -2.163006 1.159923 -1.607062 21 1 0 -0.800666 2.401793 0.149372 22 1 0 -2.987275 1.163683 -0.047480 23 1 0 -2.987701 -1.162608 -0.047568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361995 0.000000 3 C 2.362045 1.560080 0.000000 4 H 1.098902 2.934400 2.934417 0.000000 5 H 3.127057 1.105522 2.257971 3.872160 0.000000 6 H 3.127135 2.257945 1.105519 3.872197 2.484615 7 H 1.098901 3.175261 3.175312 1.862599 3.690376 8 O 1.440268 2.388413 1.449562 2.083521 3.131299 9 O 1.440259 1.449573 2.388515 2.083516 2.016518 10 C 3.244580 2.473006 2.864797 2.890889 3.454581 11 C 3.244653 2.864973 2.473033 2.890930 3.907201 12 C 3.395043 2.551426 1.570219 3.504656 3.375922 13 C 4.584520 2.941444 2.498922 4.782014 3.414841 14 C 4.584363 2.498804 2.941058 4.781942 2.797542 15 C 3.394949 1.570135 2.551188 3.504618 2.226154 16 H 3.679071 3.262402 3.837886 3.091257 4.193816 17 H 3.679193 3.838067 3.262516 3.091331 4.908929 18 H 3.949390 3.522724 2.217030 4.031287 4.291110 19 H 5.022684 3.310332 2.709145 5.413626 3.500234 20 H 5.022214 2.708739 3.309564 5.413310 2.546745 21 H 3.949392 2.216984 3.522561 4.031335 2.545152 22 H 5.455042 3.477029 3.964662 5.495527 3.787416 23 H 5.455066 3.964896 3.477185 5.495396 4.486355 6 7 8 9 10 6 H 0.000000 7 H 3.690470 0.000000 8 O 2.016535 2.056575 0.000000 9 O 3.131419 2.056583 2.309828 0.000000 10 C 3.907005 4.324576 3.416169 2.928077 0.000000 11 C 3.454576 4.324635 2.928107 3.416316 1.340788 12 C 2.226177 4.372923 2.517919 3.511074 2.400968 13 C 2.797621 5.555411 3.820721 4.261725 2.902381 14 C 3.414311 5.555238 4.261399 3.820661 2.521089 15 C 3.375643 4.372846 3.510861 2.517889 1.513114 16 H 4.908732 4.685152 4.164735 3.360782 1.078855 17 H 4.193913 4.685252 3.360929 4.164884 2.162397 18 H 2.545156 4.819360 2.812669 4.359712 3.348072 19 H 2.547143 5.873055 4.080257 4.691115 3.894323 20 H 3.499210 5.872539 4.690383 4.079958 3.472278 21 H 4.290901 4.819407 4.359586 2.812708 2.183838 22 H 4.485926 6.466459 5.222080 4.679432 2.847926 23 H 3.787681 6.466522 4.679512 5.222208 3.350749 11 12 13 14 15 11 C 0.000000 12 C 1.513105 0.000000 13 C 2.521010 1.556606 0.000000 14 C 2.902460 2.534026 1.542640 0.000000 15 C 2.401037 2.591990 2.534131 1.556620 0.000000 16 H 2.162389 3.439781 3.925031 3.371331 2.245633 17 H 1.078853 2.245661 3.371225 3.925130 3.439842 18 H 2.183854 1.106771 2.207224 3.504530 3.698059 19 H 3.472245 2.189733 1.104590 2.190232 3.287270 20 H 3.894263 3.286932 2.190214 1.104593 2.189732 21 H 3.348106 3.698061 3.504589 2.207217 1.106776 22 H 3.351145 3.294152 2.192315 1.103462 2.195720 23 H 2.847610 2.195746 1.103464 2.192322 3.294010 16 17 18 19 20 16 H 0.000000 17 H 2.619368 0.000000 18 H 4.313995 2.455323 0.000000 19 H 4.942270 4.283888 2.546057 0.000000 20 H 4.284012 4.942226 4.197544 2.318722 0.000000 21 H 2.455243 4.314012 4.803529 4.197904 2.546227 22 H 3.466171 4.255417 4.186780 2.916371 1.764010 23 H 4.254941 3.465824 2.520764 1.764012 2.916555 21 22 23 21 H 0.000000 22 H 2.520501 0.000000 23 H 4.186510 2.326291 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): 2.0313977 1.1516375 1.0471811 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 387.0644390898 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000580 0.000000 0.000477 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) = -0.112171883558 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.77D-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 -0.004066243 -0.000002999 -0.000468375 2 6 -0.002226682 -0.000421964 0.001714295 3 6 -0.002223766 0.000407420 0.001720466 4 1 -0.000313716 0.000000089 -0.000034901 5 1 -0.000135034 -0.000566388 -0.000119517 6 1 -0.000134074 0.000564279 -0.000118534 7 1 -0.000357751 -0.000000040 -0.000096636 8 8 -0.004469933 0.000122200 -0.000436377 9 8 -0.004480711 -0.000134580 -0.000440778 10 6 -0.001933112 0.000138391 -0.000930299 11 6 -0.001927908 -0.000128291 -0.000938507 12 6 0.007453757 -0.000584510 -0.002942411 13 6 0.004401536 -0.000224427 0.001884185 14 6 0.004382763 0.000231431 0.001891505 15 6 0.007428145 0.000598245 -0.002927164 16 1 -0.001867503 0.000003510 -0.000069487 17 1 -0.001867889 -0.000002936 -0.000071015 18 1 0.000766130 -0.000076268 -0.000277256 19 1 -0.000549545 -0.000161048 0.000394165 20 1 -0.000550403 0.000162705 0.000394571 21 1 0.000764718 0.000077163 -0.000276522 22 1 0.000951746 -0.000122890 0.001074174 23 1 0.000955474 0.000120909 0.001074416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453757 RMS 0.001983537 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 = 0.000003536 at pt 33 Maximum DWI gradient std dev = 0.012542895 at pt 49 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 = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12185 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321378 -0.000402 0.313695 2 6 0 0.387258 0.779494 -0.784068 3 6 0 0.386979 -0.778991 -0.784583 4 1 0 2.174059 -0.000773 1.402718 5 1 0 0.373911 1.233934 -1.792707 6 1 0 0.373436 -1.232736 -1.793533 7 1 0 3.365182 -0.000450 -0.030050 8 8 0 1.680777 -1.155359 -0.259316 9 8 0 1.681135 1.155165 -0.258475 10 6 0 -0.633306 0.670076 1.466538 11 6 0 -0.633504 -0.670913 1.466138 12 6 0 -0.787635 -1.298431 0.096921 13 6 0 -2.091700 -0.771517 -0.569491 14 6 0 -2.091351 0.772332 -0.569232 15 6 0 -0.787267 1.298540 0.097728 16 1 0 -0.504047 1.310160 2.325176 17 1 0 -0.504451 -1.311563 2.324383 18 1 0 -0.782822 -2.404591 0.142846 19 1 0 -2.174399 -1.162737 -1.598258 20 1 0 -2.173562 1.163908 -1.597907 21 1 0 -0.782281 2.404669 0.144426 22 1 0 -2.968483 1.160183 -0.022340 23 1 0 -2.968831 -1.159157 -0.022440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356723 0.000000 3 C 2.356760 1.558485 0.000000 4 H 1.098942 2.929762 2.929772 0.000000 5 H 3.123002 1.106367 2.251300 3.869855 0.000000 6 H 3.123065 2.251284 1.106367 3.869883 2.466670 7 H 1.098948 3.169366 3.169407 1.863222 3.684883 8 O 1.439666 2.385836 1.446192 2.082967 3.125366 9 O 1.439662 1.446200 2.385914 2.082962 2.017153 10 C 3.241719 2.473611 2.865017 2.887111 3.457615 11 C 3.241764 2.865146 2.473623 2.887130 3.906840 12 C 3.376067 2.544462 1.557750 3.487212 3.366416 13 C 4.566169 2.932049 2.488005 4.762390 3.405486 14 C 4.566055 2.487912 2.931739 4.762352 2.790607 15 C 3.376029 1.557718 2.544300 3.487215 2.219517 16 H 3.707648 3.277717 3.850854 3.121174 4.211126 17 H 3.707737 3.850991 3.277796 3.121226 4.919503 18 H 3.930060 3.516625 2.207065 4.013573 4.280568 19 H 5.021812 3.316211 2.714772 5.409723 3.503674 20 H 5.021387 2.714389 3.315527 5.409440 2.555870 21 H 3.930104 2.207060 3.516520 4.013651 2.541631 22 H 5.426095 3.462102 3.949751 5.461167 3.783020 23 H 5.426049 3.949909 3.462203 5.460975 4.476009 6 7 8 9 10 6 H 0.000000 7 H 3.684962 0.000000 8 O 2.017164 2.055139 0.000000 9 O 3.125468 2.055149 2.310525 0.000000 10 C 3.906697 4.321722 3.415518 2.927049 0.000000 11 C 3.457604 4.321757 2.927077 3.415612 1.340989 12 C 2.219508 4.352788 2.498086 3.498752 2.403058 13 C 2.790680 5.537427 3.804619 4.247719 2.889726 14 C 3.405052 5.537297 4.247469 3.804573 2.506135 15 C 3.366223 4.352762 3.498621 2.498088 1.514038 16 H 4.919355 4.715476 4.187104 3.387373 1.078738 17 H 4.211190 4.715551 3.387495 4.187205 2.163190 18 H 2.541601 4.797471 2.791350 4.347874 3.350834 19 H 2.556266 5.873427 4.081079 4.693914 3.889363 20 H 3.502766 5.872953 4.693267 4.080789 3.465123 21 H 4.280429 4.797550 4.347811 2.791416 2.186089 22 H 4.475668 6.439133 5.199376 4.655612 2.812474 23 H 3.783243 6.439129 4.655640 5.199421 3.319311 11 12 13 14 15 11 C 0.000000 12 C 1.514031 0.000000 13 C 2.506041 1.556384 0.000000 14 C 2.889810 2.536039 1.543849 0.000000 15 C 2.403109 2.596972 2.536112 1.556395 0.000000 16 H 2.163182 3.442425 3.902963 3.344606 2.245411 17 H 1.078736 2.245429 3.344475 3.903059 3.442472 18 H 2.186101 1.107123 2.210772 3.508866 3.703409 19 H 3.465079 2.194347 1.103745 2.193235 3.295207 20 H 3.889308 3.294898 2.193220 1.103749 2.194338 21 H 3.350859 3.703408 3.508905 2.210768 1.107125 22 H 3.319729 3.288632 2.190796 1.104029 2.188895 23 H 2.812117 2.188895 1.104032 2.190799 3.288455 16 17 18 19 20 16 H 0.000000 17 H 2.621723 0.000000 18 H 4.317367 2.455872 0.000000 19 H 4.929364 4.265909 2.551495 0.000000 20 H 4.266058 4.929325 4.206966 2.326645 0.000000 21 H 2.455816 4.317381 4.809260 4.207294 2.551641 22 H 3.406870 4.205720 4.184735 2.917198 1.764745 23 H 4.205234 3.406461 2.521321 1.764748 2.917393 21 22 23 21 H 0.000000 22 H 2.521117 0.000000 23 H 4.184459 2.319340 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): 2.0322379 1.1594046 1.0526359 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 387.5244759189 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000621 0.000000 0.000615 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) = -0.113280674126 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 -0.002368851 -0.000002018 0.000125381 2 6 0.000041782 -0.000204191 -0.001409711 3 6 0.000050195 0.000198966 -0.001411591 4 1 -0.000284991 -0.000000058 -0.000000425 5 1 -0.000017219 -0.000113534 -0.000150961 6 1 -0.000016147 0.000112906 -0.000151033 7 1 -0.000179864 0.000000092 0.000069275 8 8 -0.001946168 -0.000293473 -0.000240417 9 8 -0.001954976 0.000283076 -0.000243593 10 6 -0.002086470 0.000172500 -0.000243684 11 6 -0.002080515 -0.000164702 -0.000248104 12 6 0.003199501 -0.000954577 -0.000591220 13 6 0.002524141 -0.000246591 0.001954481 14 6 0.002512103 0.000251432 0.001961223 15 6 0.003189612 0.000959233 -0.000586515 16 1 -0.000986483 -0.000159821 -0.000141028 17 1 -0.000985719 0.000160450 -0.000141627 18 1 0.000421006 -0.000071296 -0.000070894 19 1 -0.000175786 -0.000043471 0.000315008 20 1 -0.000177293 0.000044685 0.000315812 21 1 0.000420645 0.000071574 -0.000070890 22 1 0.000449966 -0.000117700 0.000480733 23 1 0.000451533 0.000116516 0.000479781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199501 RMS 0.001032892 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 = 0.000000568 at pt 24 Maximum DWI gradient std dev = 0.022157664 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37502 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312356 -0.000410 0.315847 2 6 0 0.388373 0.779210 -0.791331 3 6 0 0.388126 -0.778729 -0.791854 4 1 0 2.156886 -0.000777 1.403843 5 1 0 0.374348 1.232400 -1.800541 6 1 0 0.373922 -1.231225 -1.801372 7 1 0 3.358413 -0.000445 -0.020942 8 8 0 1.676983 -1.156130 -0.260947 9 8 0 1.677313 1.155904 -0.260115 10 6 0 -0.642590 0.670203 1.465593 11 6 0 -0.642758 -0.671006 1.465179 12 6 0 -0.776278 -1.301435 0.094944 13 6 0 -2.083165 -0.772301 -0.560820 14 6 0 -2.082864 0.773133 -0.560525 15 6 0 -0.775945 1.301560 0.095766 16 1 0 -0.544099 1.309208 2.328917 17 1 0 -0.544446 -1.310579 2.328101 18 1 0 -0.764851 -2.407583 0.140552 19 1 0 -2.180579 -1.164373 -1.587356 20 1 0 -2.179844 1.165619 -1.586949 21 1 0 -0.764316 2.407676 0.142123 22 1 0 -2.954030 1.157166 -0.000944 23 1 0 -2.954323 -1.156203 -0.001132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.352735 0.000000 3 C 2.352752 1.557940 0.000000 4 H 1.099047 2.924860 2.924860 0.000000 5 H 3.123267 1.106383 2.249952 3.868623 0.000000 6 H 3.123308 2.249943 1.106383 3.868639 2.463626 7 H 1.098937 3.165833 3.165855 1.863781 3.686669 8 O 1.439472 2.384820 1.444107 2.082468 3.126066 9 O 1.439471 1.444110 2.384860 2.082464 2.019030 10 C 3.240886 2.483641 2.873646 2.879426 3.466678 11 C 3.240889 2.873708 2.483651 2.879406 3.914382 12 C 3.358739 2.543812 1.554178 3.465311 3.367065 13 C 4.548073 2.927255 2.482075 4.736368 3.405158 14 C 4.548006 2.481999 2.927043 4.736365 2.790422 15 C 3.358745 1.554164 2.543724 3.465350 2.218994 16 H 3.731875 3.299447 3.868816 3.141202 4.231060 17 H 3.731893 3.868879 3.299495 3.141183 4.935241 18 H 3.910807 3.514823 2.202703 3.990635 4.279614 19 H 5.016320 3.318236 2.716578 5.395816 3.509647 20 H 5.015987 2.716259 3.317700 5.395604 2.563977 21 H 3.910878 2.202709 3.514770 3.990740 2.540034 22 H 5.401404 3.455318 3.942491 5.425470 3.784483 23 H 5.401319 3.942570 3.455386 5.425258 4.474746 6 7 8 9 10 6 H 0.000000 7 H 3.686725 0.000000 8 O 2.019039 2.054366 0.000000 9 O 3.126130 2.054372 2.312035 0.000000 10 C 3.914305 4.320599 3.420066 2.931880 0.000000 11 C 3.466676 4.320600 2.931904 3.420083 1.341208 12 C 2.218988 4.336090 2.483196 3.490658 2.404975 13 C 2.790494 5.522500 3.791565 4.236696 2.874443 14 C 3.404843 5.522415 4.236538 3.791528 2.487998 15 C 3.366947 4.336099 3.490608 2.483212 1.514207 16 H 4.935165 4.739898 4.209334 3.414859 1.078591 17 H 4.231104 4.739911 3.414933 4.209348 2.162648 18 H 2.540018 4.777207 2.773065 4.338564 3.353124 19 H 2.564323 5.872718 4.079242 4.693462 3.879636 20 H 3.508926 5.872340 4.692965 4.079001 3.453491 21 H 4.279528 4.777293 4.338562 2.773135 2.187510 22 H 4.474508 6.417741 5.183168 4.638589 2.780399 23 H 3.784668 6.417695 4.638589 5.183143 3.291071 11 12 13 14 15 11 C 0.000000 12 C 1.514203 0.000000 13 C 2.487912 1.554980 0.000000 14 C 2.874529 2.537841 1.545434 0.000000 15 C 2.405005 2.602995 2.537878 1.554988 0.000000 16 H 2.162643 3.443835 3.879689 3.317235 2.245168 17 H 1.078588 2.245176 3.317117 3.879787 3.443861 18 H 2.187520 1.107147 2.214503 3.513634 3.709430 19 H 3.453444 2.195674 1.103171 2.194963 3.299503 20 H 3.879601 3.299260 2.194953 1.103176 2.195664 21 H 3.353138 3.709430 3.513651 2.214500 1.107147 22 H 3.291459 3.285805 2.189683 1.104329 2.185007 23 H 2.780075 2.184995 1.104332 2.189681 3.285623 16 17 18 19 20 16 H 0.000000 17 H 2.619787 0.000000 18 H 4.318820 2.457105 0.000000 19 H 4.912623 4.246070 2.556467 0.000000 20 H 4.246209 4.912606 4.213577 2.329991 0.000000 21 H 2.457070 4.318826 4.815259 4.213838 2.556583 22 H 3.355464 4.161768 4.185685 2.916243 1.764893 23 H 4.161318 3.355096 2.525829 1.764895 2.916417 21 22 23 21 H 0.000000 22 H 2.525686 0.000000 23 H 4.185437 2.313370 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): 2.0299685 1.1649241 1.0565745 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 387.7802674394 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000580 0.000000 0.000715 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) = -0.113821102082 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=5.56D-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=6.00D-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 -0.001094372 -0.000001067 0.000536726 2 6 0.000223126 -0.000019788 -0.000962993 3 6 0.000227007 0.000016901 -0.000963863 4 1 -0.000228405 -0.000000049 0.000009900 5 1 0.000011067 0.000005618 -0.000072423 6 1 0.000011556 -0.000005895 -0.000072479 7 1 -0.000065496 0.000000037 0.000174095 8 8 -0.000214049 -0.000046451 -0.000504082 9 8 -0.000218696 0.000041459 -0.000505185 10 6 -0.001126303 0.000109034 0.000070073 11 6 -0.001122250 -0.000104348 0.000068503 12 6 0.001181716 -0.000243594 -0.000121097 13 6 0.000757986 -0.000106816 0.001066471 14 6 0.000751680 0.000109364 0.001072603 15 6 0.001178211 0.000245510 -0.000120377 16 1 -0.000395282 -0.000115661 -0.000148449 17 1 -0.000394427 0.000115885 -0.000148228 18 1 0.000162734 -0.000002375 -0.000011132 19 1 -0.000052570 0.000008824 0.000152695 20 1 -0.000053993 -0.000008074 0.000153923 21 1 0.000162760 0.000002408 -0.000011360 22 1 0.000148967 -0.000027929 0.000168951 23 1 0.000149032 0.000027007 0.000167729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181716 RMS 0.000445338 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032233664 at pt 49 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 = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63006 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300883 -0.000420 0.326051 2 6 0 0.390450 0.779208 -0.797807 3 6 0 0.390231 -0.778759 -0.798329 4 1 0 2.118192 -0.000782 1.410153 5 1 0 0.374424 1.233284 -1.806468 6 1 0 0.374037 -1.232152 -1.807294 7 1 0 3.354856 -0.000448 0.014775 8 8 0 1.679303 -1.155072 -0.268322 9 8 0 1.679603 1.154818 -0.267495 10 6 0 -0.650745 0.670273 1.465769 11 6 0 -0.650886 -0.671031 1.465349 12 6 0 -0.768435 -1.302321 0.093902 13 6 0 -2.079243 -0.772774 -0.552387 14 6 0 -2.079004 0.773624 -0.552008 15 6 0 -0.768123 1.302461 0.094721 16 1 0 -0.573856 1.308872 2.331319 17 1 0 -0.574134 -1.310192 2.330495 18 1 0 -0.752429 -2.408419 0.139264 19 1 0 -2.186629 -1.164650 -1.577642 20 1 0 -2.186112 1.166029 -1.577094 21 1 0 -0.751878 2.408526 0.140795 22 1 0 -2.945386 1.156316 0.016126 23 1 0 -2.945655 -1.155472 0.015698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.349602 0.000000 3 C 2.349603 1.557967 0.000000 4 H 1.099388 2.910080 2.910068 0.000000 5 H 3.127444 1.106272 2.250536 3.861386 0.000000 6 H 3.127468 2.250534 1.106272 3.861388 2.465437 7 H 1.098977 3.171097 3.171105 1.864515 3.704322 8 O 1.439744 2.383891 1.443685 2.083816 3.126155 9 O 1.439744 1.443686 2.383902 2.083813 2.019427 10 C 3.234331 2.493939 2.882614 2.849635 3.474980 11 C 3.234295 2.882612 2.493946 2.849575 3.922048 12 C 3.342088 2.543801 1.553287 3.429160 3.368505 13 C 4.533618 2.927160 2.481698 4.697446 3.408441 14 C 4.533602 2.481663 2.927062 4.697471 2.793612 15 C 3.342127 1.553284 2.543777 3.429230 2.219171 16 H 3.741587 3.316905 3.883602 3.132230 4.245731 17 H 3.741527 3.883592 3.316921 3.132125 4.948080 18 H 3.893079 3.513579 2.200123 3.956304 4.279915 19 H 5.011710 3.320853 2.719641 5.367774 3.515884 20 H 5.011555 2.719484 3.320575 5.367693 2.571668 21 H 3.893160 2.200128 3.513567 3.956430 2.538027 22 H 5.381211 3.454345 3.941344 5.377919 3.787995 23 H 5.381136 3.941367 3.454372 5.377766 4.477652 6 7 8 9 10 6 H 0.000000 7 H 3.704364 0.000000 8 O 2.019429 2.054453 0.000000 9 O 3.126197 2.054456 2.309890 0.000000 10 C 3.922032 4.312782 3.430463 2.944403 0.000000 11 C 3.474984 4.312750 2.944434 3.430402 1.341304 12 C 2.219169 4.324657 2.478772 3.487267 2.405617 13 C 2.793637 5.517934 3.788603 4.233875 2.862855 14 C 3.408269 5.517904 4.233819 3.788586 2.474273 15 C 3.368450 4.324687 3.487286 2.478783 1.514335 16 H 4.948073 4.745047 4.231534 3.443203 1.078378 17 H 4.245753 4.744992 3.443239 4.231449 2.162374 18 H 2.538034 4.762731 2.765923 4.333231 3.353848 19 H 2.571830 5.882110 4.081647 4.695121 3.871464 20 H 3.515485 5.881925 4.694872 4.081535 3.444145 21 H 4.279869 4.762804 4.333272 2.765969 2.187992 22 H 4.477523 6.405556 5.177951 4.633677 2.757368 23 H 3.788078 6.405507 4.633671 5.177900 3.271492 11 12 13 14 15 11 C 0.000000 12 C 1.514335 0.000000 13 C 2.474229 1.554454 0.000000 14 C 2.862914 2.538570 1.546398 0.000000 15 C 2.405626 2.604782 2.538579 1.554456 0.000000 16 H 2.162372 3.444157 3.862020 3.296291 2.245028 17 H 1.078376 2.245031 3.296237 3.862091 3.444165 18 H 2.187996 1.107144 2.216788 3.516113 3.711180 19 H 3.444119 2.196426 1.102836 2.195545 3.300847 20 H 3.871455 3.300725 2.195542 1.102840 2.196422 21 H 3.353851 3.711180 3.516116 2.216787 1.107144 22 H 3.271723 3.284822 2.189703 1.104466 2.183576 23 H 2.757197 2.183568 1.104467 2.189700 3.284710 16 17 18 19 20 16 H 0.000000 17 H 2.619064 0.000000 18 H 4.319171 2.457516 0.000000 19 H 4.898910 4.230232 2.559620 0.000000 20 H 4.230303 4.898918 4.216397 2.330679 0.000000 21 H 2.457504 4.319172 4.816945 4.216530 2.559681 22 H 3.317761 4.130714 4.187070 2.915938 1.764920 23 H 4.130438 3.317580 2.528910 1.764919 2.916035 21 22 23 21 H 0.000000 22 H 2.528843 0.000000 23 H 4.186931 2.311788 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): 2.0281895 1.1668960 1.0586573 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 387.8799290417 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000821 0.000000 0.001004 Rot= 1.000000 -0.000001 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) = -0.114008323944 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=9.17D-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 -0.000458717 -0.000000305 0.000508407 2 6 0.000048844 0.000006309 -0.000128404 3 6 0.000049602 -0.000007370 -0.000128174 4 1 -0.000121672 0.000000025 -0.000160391 5 1 -0.000007360 0.000000394 -0.000007730 6 1 -0.000007291 -0.000000538 -0.000007689 7 1 -0.000189257 -0.000000010 0.000187993 8 8 0.000304619 0.000197131 -0.000395645 9 8 0.000303485 -0.000197820 -0.000396109 10 6 -0.000104644 0.000052414 0.000077013 11 6 -0.000104602 -0.000050941 0.000076805 12 6 0.000132929 0.000002293 0.000036911 13 6 0.000030685 -0.000020306 0.000178245 14 6 0.000028429 0.000021197 0.000181501 15 6 0.000132457 -0.000001850 0.000036344 16 1 -0.000051698 -0.000052631 -0.000091243 17 1 -0.000051610 0.000052576 -0.000090859 18 1 0.000015997 0.000010081 0.000003782 19 1 -0.000009591 0.000005677 0.000041129 20 1 -0.000010222 -0.000005541 0.000042346 21 1 0.000016028 -0.000010177 0.000003643 22 1 0.000027098 -0.000005366 0.000016274 23 1 0.000026492 0.000004758 0.000015851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508407 RMS 0.000141075 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 = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.088095126 at pt 39 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 = 0.24030 NET REACTION COORDINATE UP TO THIS POINT = 4.87036 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285119 -0.000418 0.342863 2 6 0 0.390743 0.779529 -0.801333 3 6 0 0.390538 -0.779105 -0.801841 4 1 0 2.064037 -0.000760 1.420124 5 1 0 0.372372 1.234099 -1.809566 6 1 0 0.372016 -1.233013 -1.810370 7 1 0 3.349302 -0.000457 0.068811 8 8 0 1.683149 -1.152463 -0.277460 9 8 0 1.683436 1.152206 -0.276666 10 6 0 -0.649202 0.670305 1.465821 11 6 0 -0.649359 -0.671050 1.465400 12 6 0 -0.765646 -1.302304 0.093820 13 6 0 -2.078525 -0.772845 -0.548465 14 6 0 -2.078327 0.773706 -0.548000 15 6 0 -0.765330 1.302447 0.094636 16 1 0 -0.575671 1.308915 2.331418 17 1 0 -0.575978 -1.310220 2.330596 18 1 0 -0.749033 -2.408385 0.139223 19 1 0 -2.189288 -1.164640 -1.573300 20 1 0 -2.188962 1.166145 -1.572604 21 1 0 -0.748452 2.408494 0.140732 22 1 0 -2.942778 1.156259 0.023132 23 1 0 -2.943058 -1.155520 0.022461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346521 0.000000 3 C 2.346516 1.558634 0.000000 4 H 1.099713 2.888535 2.888520 0.000000 5 H 3.132983 1.106121 2.251406 3.849351 0.000000 6 H 3.132995 2.251406 1.106121 3.849347 2.467112 7 H 1.098905 3.180975 3.180977 1.864928 3.730220 8 O 1.440270 2.382719 1.444027 2.086454 3.124286 9 O 1.440271 1.444029 2.382721 2.086452 2.018757 10 C 3.212654 2.496679 2.885159 2.795368 3.477015 11 C 3.212631 2.885147 2.496687 2.795327 3.924147 12 C 3.326274 2.544124 1.553289 3.385293 3.369169 13 C 4.520232 2.927643 2.482038 4.651051 3.409559 14 C 4.520240 2.482039 2.927619 4.651074 2.794536 15 C 3.326306 1.553289 2.544122 3.385348 2.219238 16 H 3.721939 3.320894 3.887249 3.084439 4.248780 17 H 3.721900 3.887233 3.320904 3.084367 4.951148 18 H 3.878898 3.513763 2.199722 3.918000 4.280539 19 H 5.004739 3.321489 2.720163 5.329726 3.517367 20 H 5.004725 2.720149 3.321429 5.329736 2.573169 21 H 3.878952 2.199723 3.513763 3.918092 2.537540 22 H 5.363864 3.454567 3.941727 5.325267 3.788807 23 H 5.363837 3.941736 3.454566 5.325216 4.478691 6 7 8 9 10 6 H 0.000000 7 H 3.730247 0.000000 8 O 2.018754 2.055016 0.000000 9 O 3.124314 2.055018 2.304670 0.000000 10 C 3.924148 4.288310 3.435313 2.951218 0.000000 11 C 3.477022 4.288292 2.951256 3.435257 1.341355 12 C 2.219238 4.316044 2.481310 3.487103 2.405647 13 C 2.794514 5.517148 3.790481 4.234625 2.860594 14 C 3.409498 5.517150 4.234622 3.790481 2.471552 15 C 3.369148 4.316066 3.487131 2.481308 1.514344 16 H 4.951153 4.715853 4.238738 3.454016 1.078187 17 H 4.248794 4.715822 3.454056 4.238668 2.162331 18 H 2.537551 4.753885 2.768840 4.332168 3.353828 19 H 2.573161 5.893033 4.083518 4.695426 3.869774 20 H 3.517257 5.893010 4.695378 4.083517 3.442200 21 H 4.280516 4.753926 4.332203 2.768855 2.187924 22 H 4.478639 6.397683 5.178779 4.635919 2.752815 23 H 3.788798 6.397665 4.635920 5.178757 3.267828 11 12 13 14 15 11 C 0.000000 12 C 1.514344 0.000000 13 C 2.471545 1.554512 0.000000 14 C 2.860604 2.538677 1.546551 0.000000 15 C 2.405646 2.604751 2.538680 1.554513 0.000000 16 H 2.162332 3.444039 3.858241 3.291728 2.244818 17 H 1.078187 2.244818 3.291720 3.858254 3.444038 18 H 2.187924 1.107136 2.217083 3.516390 3.711135 19 H 3.442196 2.196587 1.102750 2.195618 3.300937 20 H 3.869771 3.300914 2.195617 1.102751 2.196587 21 H 3.353827 3.711135 3.516391 2.217082 1.107136 22 H 3.267869 3.284727 2.189771 1.104452 2.183521 23 H 2.752788 2.183520 1.104452 2.189771 3.284708 16 17 18 19 20 16 H 0.000000 17 H 2.619135 0.000000 18 H 4.319038 2.457240 0.000000 19 H 4.895821 4.226627 2.560073 0.000000 20 H 4.226639 4.895822 4.216753 2.330785 0.000000 21 H 2.457241 4.319038 4.816879 4.216776 2.560082 22 H 3.309785 4.124276 4.187204 2.915976 1.764854 23 H 4.124226 3.309757 2.529239 1.764853 2.915994 21 22 23 21 H 0.000000 22 H 2.529227 0.000000 23 H 4.187180 2.311779 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): 2.0267733 1.1684974 1.0611338 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 387.9873849957 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000698 0.000000 0.000952 Rot= 1.000000 -0.000001 0.000211 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) = -0.114056269550 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.000051022 0.000000253 0.000036680 2 6 0.000032561 0.000007662 -0.000036163 3 6 0.000032633 -0.000007751 -0.000036068 4 1 0.000055975 0.000000147 -0.000373356 5 1 -0.000004121 -0.000003688 -0.000000880 6 1 -0.000004081 0.000003657 -0.000000875 7 1 -0.000384998 0.000000071 0.000095501 8 8 0.000126555 0.000215953 0.000145218 9 8 0.000126618 -0.000216237 0.000144486 10 6 0.000016343 0.000007955 -0.000003218 11 6 0.000016196 -0.000008136 -0.000003256 12 6 0.000014385 -0.000001414 -0.000009773 13 6 -0.000000716 -0.000001459 0.000021906 14 6 -0.000000841 0.000001777 0.000022260 15 6 0.000014385 0.000001368 -0.000009770 16 1 0.000001821 -0.000000771 -0.000002497 17 1 0.000001795 0.000000769 -0.000002520 18 1 0.000000619 0.000000602 -0.000000573 19 1 -0.000000955 0.000000830 0.000004920 20 1 -0.000000969 -0.000000858 0.000005230 21 1 0.000000634 -0.000000626 -0.000000565 22 1 0.000003708 -0.000000785 0.000001627 23 1 0.000003473 0.000000681 0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384998 RMS 0.000083277 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 = 0.000000809 at pt 23 Maximum DWI gradient std dev = 0.426767204 at pt 139 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 = 0.25110 NET REACTION COORDINATE UP TO THIS POINT = 5.12146 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000337 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367018 -0.000391 0.324405 2 6 0 0.597454 0.693053 -0.971162 3 6 0 0.597326 -0.692247 -0.971775 4 1 0 2.200195 -0.000775 1.409487 5 1 0 0.243104 1.421912 -1.674445 6 1 0 0.242279 -1.420446 -1.675354 7 1 0 3.412503 -0.000480 -0.008131 8 8 0 1.711142 -1.164744 -0.247685 9 8 0 1.711606 1.164597 -0.246849 10 6 0 -0.639440 0.709130 1.445514 11 6 0 -0.639632 -0.710025 1.445111 12 6 0 -1.041074 -1.360656 0.299224 13 6 0 -2.118380 -0.770797 -0.578444 14 6 0 -2.117893 0.771548 -0.578245 15 6 0 -1.040406 1.360508 0.299859 16 1 0 -0.165578 1.246087 2.262174 17 1 0 -0.165715 -1.247560 2.261363 18 1 0 -0.875814 -2.431121 0.183993 19 1 0 -2.053068 -1.156995 -1.612135 20 1 0 -2.052099 1.157932 -1.611821 21 1 0 -0.875028 2.431060 0.185455 22 1 0 -3.093641 1.136628 -0.189595 23 1 0 -3.094263 -1.135361 -0.189636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300155 0.000000 3 C 2.300121 1.385300 0.000000 4 H 1.097831 2.952570 2.952581 0.000000 5 H 3.244896 1.073036 2.255856 3.919806 0.000000 6 H 3.245012 2.255862 1.073012 3.919840 2.842359 7 H 1.097096 3.054983 3.054894 1.865296 3.852907 8 O 1.453677 2.283666 1.410017 2.083318 3.298722 9 O 1.453648 1.410077 2.283640 2.083329 2.064155 10 C 3.286197 2.714865 3.055607 2.927249 3.319802 11 C 3.286260 3.055714 2.715091 2.927273 3.880207 12 C 3.669610 2.918283 2.178660 3.686161 3.645157 13 C 4.639768 3.110119 2.745165 4.816108 3.403792 14 C 4.639514 2.744750 3.109658 4.815957 2.683083 15 C 3.669221 2.177976 2.917709 3.685901 2.355641 16 H 3.423843 3.367867 3.846764 2.806889 3.961679 17 H 3.423736 3.846768 3.368053 2.806723 4.773237 18 H 4.055135 3.642165 2.555312 4.107340 4.421723 19 H 4.962366 3.295268 2.765978 5.343902 3.453556 20 H 4.961781 2.765264 3.294279 5.343492 2.311182 21 H 4.054888 2.554728 3.641711 4.107198 2.393288 22 H 5.601411 3.798920 4.192831 5.645835 3.663337 23 H 5.601605 4.193168 3.799463 5.645863 4.458960 6 7 8 9 10 6 H 0.000000 7 H 3.853084 0.000000 8 O 2.064263 2.075459 0.000000 9 O 3.298787 2.075438 2.329341 0.000000 10 C 3.879734 4.362897 3.450154 2.932399 0.000000 11 C 3.319603 4.362931 2.932314 3.450400 1.419154 12 C 2.355743 4.666786 2.812860 3.775228 2.399855 13 C 2.682902 5.613315 3.863914 4.304009 2.910989 14 C 3.402778 5.613051 4.303487 3.863855 2.507054 15 C 3.644235 4.666428 3.774615 2.812622 1.377532 16 H 4.772931 4.417112 3.953932 3.134591 1.086187 17 H 3.961576 4.416951 3.134449 3.953980 2.172247 18 H 2.393484 4.933010 2.912455 4.450792 3.392415 19 H 2.311281 5.812299 4.003880 4.628884 3.850972 20 H 3.451990 5.811679 4.627923 4.003582 3.397695 21 H 4.420982 4.932827 4.450359 2.912300 2.146694 22 H 4.458079 6.607258 5.327817 4.805670 2.979839 23 H 3.663488 6.607489 4.805845 5.328176 3.478796 11 12 13 14 15 11 C 0.000000 12 C 1.377510 0.000000 13 C 2.507023 1.509577 0.000000 14 C 2.911062 2.544756 1.542345 0.000000 15 C 2.399860 2.721164 2.544780 1.509608 0.000000 16 H 2.172256 3.378576 3.993792 3.479181 2.151534 17 H 1.086190 2.151518 3.479182 3.993891 3.378550 18 H 2.146712 1.089258 2.209515 3.518644 3.796968 19 H 3.397696 2.172304 1.105410 2.189157 3.319492 20 H 3.850864 3.319270 2.189122 1.105396 2.172344 21 H 3.392427 3.797055 3.518715 2.209510 1.089275 22 H 3.479159 3.269313 2.177294 1.111943 2.122607 23 H 2.979685 2.122576 1.111948 2.177296 3.269143 16 17 18 19 20 16 H 0.000000 17 H 2.493647 0.000000 18 H 4.283122 2.494097 0.000000 19 H 4.934338 4.309790 2.497078 0.000000 20 H 4.309823 4.934206 4.182092 2.314927 0.000000 21 H 2.494041 4.283079 4.862181 4.182493 2.497309 22 H 3.820564 4.501588 4.217483 2.892598 1.762950 23 H 4.501096 3.820520 2.596172 1.762969 2.892734 21 22 23 21 H 0.000000 22 H 2.595855 0.000000 23 H 4.217234 2.271989 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): 1.9491337 1.0784194 0.9917780 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 381.9791181302 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= 0.005476 -0.000001 -0.004296 Rot= 1.000000 0.000001 -0.000505 0.000001 Ang= 0.06 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) = -0.710385370024E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-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=2.31D-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=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-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 0.000644288 -0.000001344 0.000358231 2 6 0.007921863 -0.002530055 -0.007678917 3 6 0.007891398 0.002534312 -0.007669270 4 1 0.000014364 -0.000000004 0.000019815 5 1 -0.000604118 0.000101564 0.000959707 6 1 -0.000592140 -0.000108120 0.000960266 7 1 0.000045449 0.000000201 0.000033489 8 8 0.000238238 -0.000323230 0.000603988 9 8 0.000233436 0.000322686 0.000612776 10 6 -0.000532988 0.002560338 -0.000934069 11 6 -0.000537180 -0.002563202 -0.000943121 12 6 -0.008141850 -0.003129248 0.007011895 13 6 0.000328115 0.000036596 0.000157371 14 6 0.000326524 -0.000040824 0.000164120 15 6 -0.008162560 0.003136733 0.007014684 16 1 0.000524827 -0.000158623 -0.000254507 17 1 0.000522065 0.000158069 -0.000252349 18 1 -0.000205410 -0.000073001 0.000090060 19 1 0.000264809 -0.000018800 0.000068519 20 1 0.000266021 0.000024696 0.000063829 21 1 -0.000201525 0.000071503 0.000086376 22 1 -0.000121693 -0.000064985 -0.000235657 23 1 -0.000121933 0.000064738 -0.000237235 ------------------------------------------------------------------- Cartesian Forces: Max 0.008162560 RMS 0.002765238 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 = 0.000021887 at pt 17 Maximum DWI gradient std dev = 0.030248230 at pt 21 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368049 -0.000395 0.324977 2 6 0 0.610670 0.687966 -0.983606 3 6 0 0.610504 -0.687164 -0.984195 4 1 0 2.200496 -0.000776 1.409912 5 1 0 0.230629 1.427709 -1.660153 6 1 0 0.229936 -1.426306 -1.661072 7 1 0 3.413524 -0.000477 -0.007431 8 8 0 1.711558 -1.165175 -0.246936 9 8 0 1.712013 1.165029 -0.246092 10 6 0 -0.640482 0.713656 1.443558 11 6 0 -0.640681 -0.714548 1.443151 12 6 0 -1.054332 -1.365494 0.311270 13 6 0 -2.118011 -0.770747 -0.578151 14 6 0 -2.117530 0.771499 -0.577944 15 6 0 -1.053694 1.365352 0.311921 16 1 0 -0.155153 1.243641 2.258064 17 1 0 -0.155345 -1.245118 2.257277 18 1 0 -0.880576 -2.433355 0.186278 19 1 0 -2.047806 -1.157211 -1.611212 20 1 0 -2.046838 1.158193 -1.610887 21 1 0 -0.879738 2.433283 0.187693 22 1 0 -3.096488 1.135389 -0.194612 23 1 0 -3.097103 -1.134131 -0.194672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296652 0.000000 3 C 2.296639 1.375130 0.000000 4 H 1.097797 2.954799 2.954818 0.000000 5 H 3.247889 1.072085 2.252535 3.917428 0.000000 6 H 3.247943 2.252568 1.072065 3.917420 2.854015 7 H 1.097047 3.046779 3.046725 1.865555 3.860314 8 O 1.454228 2.277887 1.408675 2.083274 3.303540 9 O 1.454206 1.408713 2.277880 2.083282 2.064720 10 C 3.288214 2.730781 3.069405 2.929624 3.301776 11 C 3.288281 3.069540 2.730975 2.929653 3.870264 12 C 3.684614 2.943744 2.215861 3.696400 3.652344 13 C 4.640454 3.120567 2.759828 4.816093 3.394120 14 C 4.640206 2.759459 3.120081 4.815945 2.667515 15 C 3.684259 2.215254 2.943178 3.696166 2.354241 16 H 3.413357 3.376934 3.850517 2.795893 3.941463 17 H 3.413303 3.850573 3.377125 2.795783 4.758071 18 H 4.061047 3.651724 2.577307 4.111901 4.421753 19 H 4.958511 3.296371 2.771408 5.339719 3.446081 20 H 4.957935 2.770730 3.295383 5.339314 2.293888 21 H 4.060758 2.576701 3.651210 4.111727 2.378787 22 H 5.605457 3.816506 4.205583 5.650080 3.647324 23 H 5.605647 4.205952 3.816998 5.650109 4.447972 6 7 8 9 10 6 H 0.000000 7 H 3.860408 0.000000 8 O 2.064745 2.076192 0.000000 9 O 3.303594 2.076175 2.330204 0.000000 10 C 3.869856 4.364667 3.452516 2.931362 0.000000 11 C 3.301632 4.364707 2.931295 3.452756 1.428204 12 C 2.354395 4.682583 2.828758 3.790364 2.403375 13 C 2.667457 5.613993 3.864049 4.304251 2.910988 14 C 3.393245 5.613732 4.303741 3.863986 2.504294 15 C 3.651542 4.682255 3.789790 2.828541 1.369692 16 H 4.757787 4.406331 3.944874 3.124626 1.086209 17 H 3.941412 4.406229 3.124548 3.944957 2.175843 18 H 2.379094 4.939202 2.918067 4.456101 3.397363 19 H 2.294124 5.808293 3.999266 4.625212 3.848678 20 H 3.444684 5.807679 4.624277 3.998959 3.391914 21 H 4.421056 4.938963 4.455627 2.917843 2.142792 22 H 4.447233 6.611012 5.330351 4.808868 2.982184 23 H 3.647586 6.611240 4.809045 5.330701 3.483260 11 12 13 14 15 11 C 0.000000 12 C 1.369669 0.000000 13 C 2.504261 1.508710 0.000000 14 C 2.911056 2.547122 1.542247 0.000000 15 C 2.403383 2.730846 2.547140 1.508731 0.000000 16 H 2.175851 3.377294 3.994332 3.480917 2.147013 17 H 1.086212 2.147001 3.480910 3.994420 3.377277 18 H 2.142797 1.089102 2.209041 3.519259 3.804726 19 H 3.391915 2.174007 1.105214 2.189162 3.324158 20 H 3.848582 3.323965 2.189159 1.105215 2.174037 21 H 3.397377 3.804794 3.519325 2.209040 1.089114 22 H 3.483608 3.268139 2.176666 1.112528 2.117183 23 H 2.982033 2.117172 1.112531 2.176669 3.267962 16 17 18 19 20 16 H 0.000000 17 H 2.488759 0.000000 18 H 4.282387 2.495377 0.000000 19 H 4.931280 4.307475 2.494382 0.000000 20 H 4.307500 4.931160 4.182007 2.315404 0.000000 21 H 2.495337 4.282354 4.866639 4.182355 2.494568 22 H 3.831291 4.508758 4.217971 2.891800 1.762986 23 H 4.508301 3.831229 2.597325 1.762993 2.891966 21 22 23 21 H 0.000000 22 H 2.597050 0.000000 23 H 4.217743 2.269520 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): 1.9432141 1.0746969 0.9887186 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 381.7336586345 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000083 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000033 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) = -0.942498404589E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=7.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-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=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-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 0.001063355 -0.000002528 0.000592216 2 6 0.012474801 -0.003636783 -0.012127667 3 6 0.012457307 0.003636075 -0.012109503 4 1 0.000031026 0.000000034 0.000033607 5 1 -0.000830851 0.000272043 0.001217006 6 1 -0.000829135 -0.000273572 0.001215327 7 1 0.000084049 0.000000009 0.000058711 8 8 0.000656672 -0.000534038 0.000976867 9 8 0.000650051 0.000534059 0.000980001 10 6 -0.000808119 0.003503887 -0.001261517 11 6 -0.000811142 -0.003501155 -0.001262679 12 6 -0.012830400 -0.004899845 0.010905523 13 6 0.000217927 0.000013709 0.000394851 14 6 0.000214092 -0.000012717 0.000399526 15 6 -0.012847266 0.004901539 0.010920450 16 1 0.000811402 -0.000217559 -0.000355076 17 1 0.000810098 0.000217252 -0.000354377 18 1 -0.000469384 -0.000198638 0.000241723 19 1 0.000463011 -0.000023434 0.000098449 20 1 0.000462839 0.000023993 0.000099392 21 1 -0.000468058 0.000197968 0.000240766 22 1 -0.000251462 -0.000118406 -0.000451698 23 1 -0.000250813 0.000118108 -0.000451897 ------------------------------------------------------------------- Cartesian Forces: Max 0.012847266 RMS 0.004322054 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 = 0.000015874 at pt 45 Maximum DWI gradient std dev = 0.019077859 at pt 24 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369204 -0.000397 0.325615 2 6 0 0.624039 0.684002 -0.996490 3 6 0 0.623856 -0.683201 -0.997061 4 1 0 2.200930 -0.000775 1.410388 5 1 0 0.220296 1.432875 -1.647520 6 1 0 0.219621 -1.431476 -1.648450 7 1 0 3.414691 -0.000477 -0.006644 8 8 0 1.712213 -1.165613 -0.246147 9 8 0 1.712663 1.165466 -0.245300 10 6 0 -0.641363 0.717320 1.442219 11 6 0 -0.641565 -0.718211 1.441811 12 6 0 -1.067983 -1.370637 0.322936 13 6 0 -2.117955 -0.770750 -0.577654 14 6 0 -2.117478 0.771502 -0.577442 15 6 0 -1.067362 1.370497 0.323602 16 1 0 -0.144915 1.241225 2.254044 17 1 0 -0.145120 -1.242705 2.253261 18 1 0 -0.887549 -2.436304 0.190133 19 1 0 -2.041646 -1.157393 -1.610094 20 1 0 -2.040679 1.158379 -1.609759 21 1 0 -0.886697 2.436228 0.191540 22 1 0 -3.100191 1.133884 -0.200853 23 1 0 -3.100798 -1.132629 -0.200914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293897 0.000000 3 C 2.293890 1.367204 0.000000 4 H 1.097747 2.957797 2.957816 0.000000 5 H 3.250436 1.071288 2.250275 3.915234 0.000000 6 H 3.250480 2.250301 1.071274 3.915224 2.864351 7 H 1.097014 3.039087 3.039046 1.865796 3.866669 8 O 1.454742 2.273371 1.407521 2.083218 3.307839 9 O 1.454726 1.407550 2.273372 2.083225 2.065160 10 C 3.290203 2.747663 3.084207 2.931775 3.286482 11 C 3.290271 3.084358 2.747838 2.931805 3.861858 12 C 3.700246 2.970752 2.253282 3.707407 3.660880 13 C 4.641544 3.132133 2.775084 4.816424 3.386443 14 C 4.641299 2.774738 3.131638 4.816277 2.654745 15 C 3.699911 2.252721 2.970193 3.707185 2.355265 16 H 3.403125 3.386408 3.855400 2.785194 3.923304 17 H 3.403083 3.855475 3.386585 2.785099 4.744296 18 H 4.069206 3.664599 2.601373 4.118194 4.424347 19 H 4.953908 3.297441 2.775890 5.334841 3.439080 20 H 4.953332 2.775221 3.296447 5.334432 2.277890 21 H 4.068907 2.600775 3.664066 4.118010 2.369449 22 H 5.610530 3.834751 4.219511 5.655566 3.634264 23 H 5.610713 4.219893 3.835216 5.655591 4.438936 6 7 8 9 10 6 H 0.000000 7 H 3.866750 0.000000 8 O 2.065180 2.076857 0.000000 9 O 3.307886 2.076844 2.331080 0.000000 10 C 3.861458 4.366465 3.454756 2.930870 0.000000 11 C 3.286351 4.366507 2.930809 3.454993 1.435531 12 C 2.355417 4.698971 2.845238 3.806141 2.407149 13 C 2.654699 5.615118 3.864712 4.305001 2.911111 14 C 3.385587 5.614861 4.304498 3.864649 2.502176 15 C 3.660105 4.698663 3.805589 2.845036 1.363606 16 H 4.744015 4.395831 3.936083 3.114974 1.086276 17 H 3.923266 4.395743 3.114911 3.936173 2.178473 18 H 2.369788 4.947852 2.926390 4.463570 3.402011 19 H 2.278140 5.803544 3.993980 4.620950 3.846032 20 H 3.437703 5.802929 4.620019 3.993667 3.386324 21 H 4.423644 4.947600 4.463088 2.926147 2.139867 22 H 4.438216 6.615753 5.333758 4.813163 2.986478 23 H 3.634536 6.615974 4.813337 5.334100 3.488699 11 12 13 14 15 11 C 0.000000 12 C 1.363589 0.000000 13 C 2.502145 1.507769 0.000000 14 C 2.911177 2.549683 1.542252 0.000000 15 C 2.407155 2.741135 2.549696 1.507786 0.000000 16 H 2.178479 3.376841 3.994928 3.482666 2.143415 17 H 1.086279 2.143408 3.482657 3.995010 3.376824 18 H 2.139872 1.088963 2.208500 3.520216 3.813383 19 H 3.386331 2.174879 1.105101 2.189237 3.328459 20 H 3.845932 3.328268 2.189235 1.105101 2.174908 21 H 3.402022 3.813443 3.520279 2.208499 1.088973 22 H 3.489046 3.267545 2.175867 1.113043 2.112684 23 H 2.986322 2.112677 1.113045 2.175869 3.267357 16 17 18 19 20 16 H 0.000000 17 H 2.483929 0.000000 18 H 4.281992 2.496473 0.000000 19 H 4.927730 4.304603 2.491661 0.000000 20 H 4.304621 4.927603 4.182233 2.315772 0.000000 21 H 2.496437 4.281959 4.872532 4.182571 2.491836 22 H 3.843397 4.517001 4.218401 2.890749 1.763003 23 H 4.516553 3.843322 2.598261 1.763010 2.890919 21 22 23 21 H 0.000000 22 H 2.598004 0.000000 23 H 4.218175 2.266513 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): 1.9365233 1.0705493 0.9853709 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 381.4410588540 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.124483964929E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=7.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-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=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.45D-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 0.001359848 -0.000002481 0.000754922 2 6 0.014690351 -0.003235743 -0.014501031 3 6 0.014672432 0.003236112 -0.014482588 4 1 0.000047577 0.000000064 0.000044329 5 1 -0.000760009 0.000307034 0.001162589 6 1 -0.000758670 -0.000307560 0.001161599 7 1 0.000114120 -0.000000048 0.000079020 8 8 0.001164700 -0.000629680 0.001171430 9 8 0.001158950 0.000628241 0.001173531 10 6 -0.000797172 0.003334992 -0.000939572 11 6 -0.000799805 -0.003333047 -0.000941688 12 6 -0.015265771 -0.005901598 0.012413390 13 6 -0.000155718 -0.000042479 0.000694839 14 6 -0.000159862 0.000043068 0.000699870 15 6 -0.015283989 0.005903544 0.012429324 16 1 0.000916138 -0.000235102 -0.000388754 17 1 0.000915050 0.000234870 -0.000388409 18 1 -0.000777773 -0.000312348 0.000450315 19 1 0.000623760 -0.000011774 0.000128727 20 1 0.000623775 0.000012187 0.000129642 21 1 -0.000776823 0.000311954 0.000449697 22 1 -0.000375890 -0.000156134 -0.000650609 23 1 -0.000375218 0.000155930 -0.000650572 ------------------------------------------------------------------- Cartesian Forces: Max 0.015283989 RMS 0.005053158 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 = 0.000010559 at pt 45 Maximum DWI gradient std dev = 0.010375424 at pt 47 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77329 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370480 -0.000399 0.326317 2 6 0 0.637500 0.681086 -1.009714 3 6 0 0.637302 -0.680284 -1.010269 4 1 0 2.201484 -0.000774 1.410915 5 1 0 0.212613 1.437278 -1.637250 6 1 0 0.211950 -1.435880 -1.638189 7 1 0 3.416028 -0.000478 -0.005721 8 8 0 1.713147 -1.166045 -0.245349 9 8 0 1.713595 1.165897 -0.244501 10 6 0 -0.642087 0.720214 1.441422 11 6 0 -0.642291 -0.721103 1.441012 12 6 0 -1.081915 -1.375950 0.334246 13 6 0 -2.118289 -0.770803 -0.576933 14 6 0 -2.117816 0.771556 -0.576716 15 6 0 -1.081310 1.375812 0.334926 16 1 0 -0.135106 1.238932 2.250197 17 1 0 -0.135322 -1.240414 2.249416 18 1 0 -0.897154 -2.440027 0.195905 19 1 0 -2.034512 -1.157415 -1.608772 20 1 0 -2.033545 1.158405 -1.608427 21 1 0 -0.896294 2.439946 0.197306 22 1 0 -3.104789 1.132227 -0.208456 23 1 0 -3.105389 -1.130973 -0.208516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291859 0.000000 3 C 2.291858 1.361370 0.000000 4 H 1.097685 2.961490 2.961509 0.000000 5 H 3.252522 1.070587 2.248896 3.913427 0.000000 6 H 3.252558 2.248914 1.070575 3.913414 2.873158 7 H 1.097005 3.031955 3.031926 1.866005 3.871808 8 O 1.455203 2.270058 1.406596 2.083156 3.311538 9 O 1.455190 1.406617 2.270064 2.083161 2.065513 10 C 3.292158 2.765311 3.099843 2.933709 3.274586 11 C 3.292225 3.100010 2.765467 2.933741 3.855537 12 C 3.716346 2.999002 2.290716 3.719009 3.671083 13 C 4.643105 3.144782 2.790924 4.817148 3.381272 14 C 4.642863 2.790598 3.144277 4.817003 2.645528 15 C 3.716030 2.290198 2.998451 3.718800 2.359553 16 H 3.393408 3.396341 3.861430 2.775053 3.908004 17 H 3.393374 3.861521 3.396504 2.774969 4.732575 18 H 4.079978 3.681036 2.627947 4.126471 4.430071 19 H 4.948455 3.298273 2.779289 5.329164 3.432610 20 H 4.947877 2.778628 3.297270 5.328751 2.263587 21 H 4.079674 2.627359 3.680488 4.126281 2.366562 22 H 5.616707 3.853605 4.234542 5.662384 3.624868 23 H 5.616883 4.234937 3.854045 5.662403 4.432418 6 7 8 9 10 6 H 0.000000 7 H 3.871879 0.000000 8 O 2.065529 2.077443 0.000000 9 O 3.311577 2.077432 2.331942 0.000000 10 C 3.855143 4.368285 3.456921 2.930905 0.000000 11 C 3.274464 4.368328 2.930849 3.457155 1.441318 12 C 2.359699 4.715823 2.862230 3.822408 2.411056 13 C 2.645488 5.616791 3.866015 4.306350 2.911368 14 C 3.380429 5.616538 4.305854 3.865951 2.500659 15 C 3.670329 4.715534 3.821877 2.862043 1.359065 16 H 4.732294 4.385870 3.927812 3.105889 1.086376 17 H 3.907976 4.385792 3.105837 3.927906 2.180305 18 H 2.366923 4.959394 2.937926 4.473550 3.406390 19 H 2.263846 5.797988 3.987976 4.615985 3.842919 20 H 3.431245 5.797372 4.615057 3.987656 3.380791 21 H 4.429365 4.959134 4.473064 2.937672 2.137738 22 H 4.431711 6.621569 5.338158 4.818636 2.992784 23 H 3.625144 6.621784 4.818805 5.338493 3.495290 11 12 13 14 15 11 C 0.000000 12 C 1.359053 0.000000 13 C 2.500628 1.506825 0.000000 14 C 2.911431 2.552396 1.542358 0.000000 15 C 2.411061 2.751762 2.552404 1.506839 0.000000 16 H 2.180310 3.377117 3.995586 3.484396 2.140630 17 H 1.086378 2.140627 3.484385 3.995663 3.377099 18 H 2.137743 1.088822 2.207885 3.521536 3.822808 19 H 3.380803 2.174976 1.105070 2.189293 3.332236 20 H 3.842813 3.332046 2.189293 1.105070 2.175003 21 H 3.406399 3.822862 3.521594 2.207884 1.088830 22 H 3.495637 3.267644 2.174967 1.113470 2.109281 23 H 2.992622 2.109278 1.113472 2.174969 3.267445 16 17 18 19 20 16 H 0.000000 17 H 2.479346 0.000000 18 H 4.282005 2.497271 0.000000 19 H 4.923602 4.301096 2.489083 0.000000 20 H 4.301108 4.923467 4.182787 2.315820 0.000000 21 H 2.497239 4.281972 4.879973 4.183117 2.489249 22 H 3.856861 4.526400 4.218786 2.889435 1.762999 23 H 4.525958 3.856774 2.598745 1.763006 2.889611 21 22 23 21 H 0.000000 22 H 2.598504 0.000000 23 H 4.218561 2.263201 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): 1.9291851 1.0659788 0.9817433 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 381.1019128851 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.157616374934E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=6.99D-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=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 0.001547446 -0.000002386 0.000852172 2 6 0.015443364 -0.002474486 -0.015418948 3 6 0.015426683 0.002476207 -0.015401219 4 1 0.000059785 0.000000072 0.000051354 5 1 -0.000544387 0.000281931 0.000937665 6 1 -0.000543487 -0.000282263 0.000936817 7 1 0.000136525 -0.000000099 0.000097502 8 8 0.001642551 -0.000633963 0.001205093 9 8 0.001637872 0.000631581 0.001206463 10 6 -0.000708819 0.002772328 -0.000529612 11 6 -0.000710788 -0.002770922 -0.000532077 12 6 -0.016162027 -0.006190407 0.012693047 13 6 -0.000633286 -0.000098298 0.000972420 14 6 -0.000637684 0.000098627 0.000977559 15 6 -0.016179808 0.006192533 0.012708782 16 1 0.000908243 -0.000227124 -0.000383679 17 1 0.000907342 0.000226873 -0.000383452 18 1 -0.001066051 -0.000401405 0.000656989 19 1 0.000739979 0.000007205 0.000155115 20 1 0.000740106 -0.000006939 0.000156081 21 1 -0.001065472 0.000401085 0.000656671 22 1 -0.000469388 -0.000171171 -0.000807482 23 1 -0.000468700 0.000171022 -0.000807259 ------------------------------------------------------------------- Cartesian Forces: Max 0.016179808 RMS 0.005287163 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 = 0.000006431 at pt 34 Maximum DWI gradient std dev = 0.007223099 at pt 47 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371867 -0.000402 0.327075 2 6 0 0.650995 0.678974 -1.023126 3 6 0 0.650783 -0.678171 -1.023666 4 1 0 2.202125 -0.000774 1.411485 5 1 0 0.207718 1.440908 -1.629616 6 1 0 0.207063 -1.439510 -1.630562 7 1 0 3.417538 -0.000479 -0.004623 8 8 0 1.714357 -1.166450 -0.244582 9 8 0 1.714801 1.166300 -0.243734 10 6 0 -0.642700 0.722478 1.441018 11 6 0 -0.642905 -0.723366 1.440606 12 6 0 -1.095988 -1.381236 0.345273 13 6 0 -2.119036 -0.770896 -0.575998 14 6 0 -2.118566 0.771648 -0.575777 15 6 0 -1.095398 1.381100 0.345966 16 1 0 -0.125904 1.236803 2.246549 17 1 0 -0.126129 -1.238288 2.245769 18 1 0 -0.909390 -2.444421 0.203607 19 1 0 -2.026475 -1.157243 -1.607228 20 1 0 -2.025506 1.158235 -1.606873 21 1 0 -0.908526 2.444338 0.205006 22 1 0 -3.110147 1.130560 -0.217314 23 1 0 -3.110740 -1.129308 -0.217371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290414 0.000000 3 C 2.290416 1.357146 0.000000 4 H 1.097615 2.965703 2.965720 0.000000 5 H 3.254160 1.069985 2.248105 3.912084 0.000000 6 H 3.254191 2.248117 1.069975 3.912070 2.880418 7 H 1.097019 3.025354 3.025335 1.866170 3.875712 8 O 1.455603 2.267699 1.405908 2.083094 3.314603 9 O 1.455593 1.405924 2.267709 2.083098 2.065764 10 C 3.294091 2.783441 3.116021 2.935472 3.266212 11 C 3.294159 3.116201 2.783578 2.935505 3.851480 12 C 3.732701 3.028024 2.327983 3.730956 3.682978 13 C 4.645149 3.158341 2.807294 4.818258 3.378752 14 C 4.644911 2.806988 3.157828 4.818114 2.640091 15 C 3.732402 2.327505 3.027480 3.730759 2.367406 16 H 3.384364 3.406688 3.868421 2.765619 3.895846 17 H 3.384337 3.868526 3.406836 2.765545 4.723151 18 H 4.093303 3.700713 2.657063 4.136655 4.438966 19 H 4.942188 3.298744 2.781684 5.322698 3.426734 20 H 4.941608 2.781026 3.297733 5.322279 2.251157 21 H 4.092998 2.656487 3.700154 4.136461 2.370382 22 H 5.623871 3.872913 4.250448 5.670374 3.619273 23 H 5.624041 4.250856 3.873331 5.670388 4.428612 6 7 8 9 10 6 H 0.000000 7 H 3.875776 0.000000 8 O 2.065778 2.077955 0.000000 9 O 3.314636 2.077946 2.332750 0.000000 10 C 3.851090 4.370135 3.459048 2.931412 0.000000 11 C 3.266095 4.370178 2.931359 3.459280 1.445844 12 C 2.367543 4.732952 2.879600 3.838932 2.414900 13 C 2.640054 5.619045 3.867971 4.308298 2.911715 14 C 3.377920 5.618794 4.307808 3.867907 2.499612 15 C 3.682242 4.732680 3.838421 2.879427 1.355675 16 H 4.722871 4.376600 3.920194 3.097527 1.086503 17 H 3.895825 4.376530 3.097483 3.920292 2.181530 18 H 2.370757 4.973784 2.952649 4.485956 3.410508 19 H 2.251424 5.791694 3.981295 4.610327 3.839269 20 H 3.425377 5.791075 4.609400 3.980968 3.375156 21 H 4.438257 4.973520 4.485469 2.952387 2.136162 22 H 4.427913 6.628361 5.343486 4.825153 3.000816 23 H 3.619551 6.628569 4.825316 5.343815 3.502940 11 12 13 14 15 11 C 0.000000 12 C 1.355666 0.000000 13 C 2.499582 1.505949 0.000000 14 C 2.911776 2.555174 1.542544 0.000000 15 C 2.414904 2.762336 2.555178 1.505960 0.000000 16 H 2.181536 3.377875 3.996273 3.486057 2.138446 17 H 1.086504 2.138445 3.486044 3.996345 3.377858 18 H 2.136167 1.088692 2.207196 3.523159 3.832685 19 H 3.375175 2.174452 1.105110 2.189291 3.335425 20 H 3.839158 3.335235 2.189292 1.105110 2.174477 21 H 3.410514 3.832732 3.523213 2.207195 1.088699 22 H 3.503288 3.268404 2.174049 1.113798 2.106958 23 H 3.000647 2.106956 1.113800 2.174051 3.268195 16 17 18 19 20 16 H 0.000000 17 H 2.475091 0.000000 18 H 4.282391 2.497735 0.000000 19 H 4.918864 4.296914 2.486731 0.000000 20 H 4.296920 4.918720 4.183622 2.315479 0.000000 21 H 2.497706 4.282358 4.888760 4.183944 2.486888 22 H 3.871384 4.536804 4.219123 2.887949 1.762977 23 H 4.536367 3.871284 2.598593 1.762984 2.888132 21 22 23 21 H 0.000000 22 H 2.598366 0.000000 23 H 4.218897 2.259869 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): 1.9214585 1.0610423 0.9778895 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 380.7252666445 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.191275098140E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.19D-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=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-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 0.001652220 -0.000002233 0.000901500 2 6 0.015348238 -0.001757324 -0.015397959 3 6 0.015333499 0.001760004 -0.015381826 4 1 0.000065346 0.000000066 0.000054994 5 1 -0.000284038 0.000231865 0.000648682 6 1 -0.000283400 -0.000232084 0.000648010 7 1 0.000152473 -0.000000140 0.000115200 8 8 0.002037595 -0.000571530 0.001111860 9 8 0.002034045 0.000568609 0.001112661 10 6 -0.000617264 0.002160152 -0.000196943 11 6 -0.000618558 -0.002159174 -0.000199482 12 6 -0.016112029 -0.005981356 0.012347090 13 6 -0.001108128 -0.000137044 0.001193789 14 6 -0.001112641 0.000137173 0.001198909 15 6 -0.016128535 0.005983476 0.012361769 16 1 0.000836165 -0.000205335 -0.000357048 17 1 0.000835402 0.000205081 -0.000356890 18 1 -0.001303851 -0.000457558 0.000833624 19 1 0.000813896 0.000028608 0.000178095 20 1 0.000814085 -0.000028448 0.000179089 21 1 -0.001303589 0.000457308 0.000833539 22 1 -0.000525791 -0.000164271 -0.000914496 23 1 -0.000525138 0.000164156 -0.000914166 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128535 RMS 0.005232834 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 = 0.000003885 at pt 34 Maximum DWI gradient std dev = 0.005232069 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373358 -0.000403 0.327884 2 6 0 0.664493 0.677455 -1.036590 3 6 0 0.664269 -0.676649 -1.037117 4 1 0 2.202804 -0.000773 1.412090 5 1 0 0.205568 1.443806 -1.624697 6 1 0 0.204919 -1.442409 -1.625650 7 1 0 3.419224 -0.000481 -0.003311 8 8 0 1.715830 -1.166807 -0.243891 9 8 0 1.716272 1.166656 -0.243042 10 6 0 -0.643241 0.724243 1.440888 11 6 0 -0.643448 -0.725130 1.440473 12 6 0 -1.110107 -1.386338 0.356072 13 6 0 -2.120198 -0.771014 -0.574867 14 6 0 -2.119732 0.771767 -0.574642 15 6 0 -1.109531 1.386204 0.356778 16 1 0 -0.117444 1.234868 2.243133 17 1 0 -0.117676 -1.236356 2.242354 18 1 0 -0.924142 -2.449351 0.213158 19 1 0 -2.017637 -1.156862 -1.605446 20 1 0 -2.016666 1.157856 -1.605080 21 1 0 -0.923276 2.449265 0.214557 22 1 0 -3.116100 1.129024 -0.227262 23 1 0 -3.116685 -1.127773 -0.227315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289433 0.000000 3 C 2.289437 1.354105 0.000000 4 H 1.097539 2.970257 2.970271 0.000000 5 H 3.255400 1.069475 2.247663 3.911245 0.000000 6 H 3.255426 2.247670 1.069467 3.911230 2.886215 7 H 1.097053 3.019240 3.019228 1.866290 3.878459 8 O 1.455942 2.266051 1.405434 2.083039 3.317050 9 O 1.455934 1.405445 2.266063 2.083042 2.065917 10 C 3.296023 2.801831 3.132505 2.937082 3.261298 11 C 3.296089 3.132698 2.801950 2.937116 3.849725 12 C 3.749152 3.057443 2.364961 3.743039 3.696507 13 C 4.647671 3.172657 2.824151 4.819711 3.378869 14 C 4.647436 2.823862 3.172137 4.819568 2.638422 15 C 3.748870 2.364521 3.056905 3.742853 2.378875 16 H 3.376118 3.417414 3.876211 2.756990 3.886914 17 H 3.376097 3.876330 3.417549 2.756925 4.716126 18 H 4.109017 3.723245 2.688626 4.148586 4.450914 19 H 4.935180 3.298808 2.783203 5.315467 3.421474 20 H 4.934595 2.782549 3.297787 5.315041 2.240641 21 H 4.108712 2.688064 3.722677 4.148391 2.380776 22 H 5.631868 3.892532 4.267025 5.679318 3.617373 23 H 5.632032 4.267444 3.892930 5.679326 4.427534 6 7 8 9 10 6 H 0.000000 7 H 3.878518 0.000000 8 O 2.065930 2.078401 0.000000 9 O 3.317079 2.078394 2.333463 0.000000 10 C 3.849339 4.372021 3.461180 2.932346 0.000000 11 C 3.261185 4.372063 2.932295 3.461410 1.449374 12 C 2.379003 4.750221 2.897252 3.855533 2.418542 13 C 2.638386 5.621885 3.870569 4.310821 2.912123 14 C 3.378046 5.621639 4.310337 3.870507 2.498929 15 C 3.695787 4.749966 3.855040 2.897093 1.353112 16 H 4.715846 4.368137 3.913340 3.090022 1.086645 17 H 3.886898 4.368074 3.089983 3.913442 2.182319 18 H 2.381161 4.990858 2.970398 4.500602 3.414371 19 H 2.240915 5.784766 3.974004 4.604016 3.835058 20 H 3.420122 5.784143 4.603088 3.973670 3.369308 21 H 4.450203 4.990594 4.500115 2.970135 2.134949 22 H 4.426841 6.635992 5.349641 4.832544 3.010249 23 H 3.617649 6.636195 4.832701 5.349965 3.511522 11 12 13 14 15 11 C 0.000000 12 C 1.353105 0.000000 13 C 2.498898 1.505176 0.000000 14 C 2.912182 2.557927 1.542781 0.000000 15 C 2.418545 2.772542 2.557929 1.505185 0.000000 16 H 2.182324 3.378920 3.996963 3.487618 2.136697 17 H 1.086646 2.136697 3.487602 3.997030 3.378904 18 H 2.134955 1.088579 2.206434 3.525006 3.842718 19 H 3.369334 2.173436 1.105210 2.189198 3.337988 20 H 3.834940 3.337798 2.189200 1.105211 2.173459 21 H 3.414376 3.842758 3.525054 2.206432 1.088585 22 H 3.511871 3.269761 2.173199 1.114026 2.105603 23 H 3.010074 2.105601 1.114027 2.173201 3.269543 16 17 18 19 20 16 H 0.000000 17 H 2.471224 0.000000 18 H 4.283111 2.497876 0.000000 19 H 4.913519 4.292055 2.484669 0.000000 20 H 4.292053 4.913366 4.184680 2.314718 0.000000 21 H 2.497848 4.283078 4.898617 4.184996 2.484818 22 H 3.886642 4.548029 4.219410 2.886397 1.762944 23 H 4.547596 3.886529 2.597659 1.762951 2.886586 21 22 23 21 H 0.000000 22 H 2.597444 0.000000 23 H 4.219182 2.256797 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): 1.9135608 1.0557941 0.9738573 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 380.3198093468 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.224134007453E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.15D-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 0.001695485 -0.000002045 0.000917889 2 6 0.014782850 -0.001204762 -0.014796318 3 6 0.014770379 0.001208035 -0.014782250 4 1 0.000063308 0.000000055 0.000055834 5 1 -0.000036479 0.000177815 0.000360484 6 1 -0.000036028 -0.000177953 0.000359988 7 1 0.000163139 -0.000000171 0.000132428 8 8 0.002337585 -0.000468559 0.000927292 9 8 0.002335089 0.000465408 0.000927592 10 6 -0.000547900 0.001630054 0.000029631 11 6 -0.000548591 -0.001629358 0.000027193 12 6 -0.015514299 -0.005468456 0.011689798 13 6 -0.001521782 -0.000153800 0.001347775 14 6 -0.001526262 0.000153783 0.001352776 15 6 -0.015529120 0.005470398 0.011702988 16 1 0.000732383 -0.000176974 -0.000318985 17 1 0.000731746 0.000176733 -0.000318871 18 1 -0.001478212 -0.000481236 0.000966689 19 1 0.000849807 0.000048734 0.000197777 20 1 0.000850007 -0.000048658 0.000198776 21 1 -0.001478212 0.000481051 0.000966783 22 1 -0.000547739 -0.000141460 -0.000972816 23 1 -0.000547157 0.000141365 -0.000972453 ------------------------------------------------------------------- Cartesian Forces: Max 0.015529120 RMS 0.005015717 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922789 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54666 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374943 -0.000405 0.328738 2 6 0 0.677980 0.676359 -1.049993 3 6 0 0.677746 -0.675550 -1.050508 4 1 0 2.203453 -0.000772 1.412718 5 1 0 0.205986 1.446053 -1.622407 6 1 0 0.205341 -1.444655 -1.623363 7 1 0 3.421086 -0.000483 -0.001744 8 8 0 1.717557 -1.167103 -0.243316 9 8 0 1.717998 1.166950 -0.242467 10 6 0 -0.643747 0.725621 1.440948 11 6 0 -0.643954 -0.726508 1.440531 12 6 0 -1.124213 -1.391142 0.366681 13 6 0 -2.121762 -0.771143 -0.573564 14 6 0 -2.121301 0.771895 -0.573334 15 6 0 -1.123650 1.391009 0.367399 16 1 0 -0.109815 1.233149 2.239979 17 1 0 -0.110053 -1.234639 2.239201 18 1 0 -0.941207 -2.454658 0.224399 19 1 0 -2.008135 -1.156275 -1.603409 20 1 0 -2.007161 1.157269 -1.603033 21 1 0 -0.940342 2.454569 0.225800 22 1 0 -3.122478 1.127727 -0.238099 23 1 0 -3.123057 -1.126477 -0.238149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288797 0.000000 3 C 2.288803 1.351909 0.000000 4 H 1.097461 2.974982 2.974994 0.000000 5 H 3.256315 1.069049 2.247404 3.910903 0.000000 6 H 3.256337 2.247408 1.069043 3.910887 2.890708 7 H 1.097103 3.013564 3.013559 1.866369 3.880191 8 O 1.456224 2.264906 1.405130 2.082996 3.318934 9 O 1.456218 1.405138 2.264919 2.082998 2.065990 10 C 3.297971 2.820315 3.149123 2.938536 3.259634 11 C 3.298037 3.149327 2.820419 2.938570 3.850195 12 C 3.765592 3.086977 2.401573 3.755088 3.711546 13 C 4.650650 3.187602 2.841454 4.821439 3.381484 14 C 4.650419 2.841181 3.187076 4.821299 2.640323 15 C 3.765327 2.401166 3.086447 3.754912 2.393802 16 H 3.368756 3.428492 3.884674 2.749205 3.881119 17 H 3.368740 3.884805 3.428614 2.749148 4.711476 18 H 4.126874 3.748214 2.722429 4.162036 4.465678 19 H 4.927534 3.298489 2.784017 5.307511 3.416840 20 H 4.926945 2.783363 3.297459 5.307079 2.231992 21 H 4.126574 2.721883 3.747641 4.161841 2.397299 22 H 5.640534 3.912338 4.284100 5.688958 3.618882 23 H 5.640691 4.284529 3.912718 5.688961 4.429063 6 7 8 9 10 6 H 0.000000 7 H 3.880245 0.000000 8 O 2.066001 2.078792 0.000000 9 O 3.318958 2.078787 2.334053 0.000000 10 C 3.849812 4.373952 3.463367 2.933683 0.000000 11 C 3.259523 4.373994 2.933632 3.463593 1.452129 12 C 2.393921 4.767538 2.915124 3.872087 2.421897 13 C 2.640286 5.625306 3.873786 4.313883 2.912575 14 C 3.380669 5.625064 4.313405 3.873726 2.498528 15 C 3.710842 4.767300 3.871611 2.914979 1.351131 16 H 4.711197 4.360554 3.907333 3.083475 1.086793 17 H 3.881107 4.360496 3.083442 3.907439 2.182809 18 H 2.397687 5.010361 2.990916 4.517230 3.417989 19 H 2.232272 5.777337 3.966200 4.597129 3.830299 20 H 3.415493 5.776710 4.596201 3.965859 3.363188 21 H 4.464969 5.010101 4.516748 2.990653 2.133967 22 H 4.428373 6.644317 5.356511 4.840636 3.020760 23 H 3.619156 6.644513 4.840787 5.356830 3.520882 11 12 13 14 15 11 C 0.000000 12 C 1.351126 0.000000 13 C 2.498498 1.504515 0.000000 14 C 2.912631 2.560575 1.543038 0.000000 15 C 2.421900 2.782151 2.560574 1.504523 0.000000 16 H 2.182814 3.380112 3.997643 3.489064 2.135261 17 H 1.086794 2.135262 3.489048 3.997706 3.380096 18 H 2.133972 1.088486 2.205602 3.526988 3.852647 19 H 3.363222 2.172035 1.105359 2.188995 3.339918 20 H 3.830174 3.339726 2.188997 1.105359 2.172056 21 H 3.417992 3.852681 3.527032 2.205600 1.088491 22 H 3.521231 3.271624 2.172481 1.114160 2.105055 23 H 3.020578 2.105052 1.114162 2.172482 3.271398 16 17 18 19 20 16 H 0.000000 17 H 2.467788 0.000000 18 H 4.284121 2.497737 0.000000 19 H 4.907606 4.286550 2.482945 0.000000 20 H 4.286540 4.907444 4.185903 2.313544 0.000000 21 H 2.497712 4.284089 4.909227 4.186213 2.483087 22 H 3.902323 4.559878 4.219636 2.884874 1.762909 23 H 4.559450 3.902198 2.595859 1.762917 2.885069 21 22 23 21 H 0.000000 22 H 2.595656 0.000000 23 H 4.219405 2.254204 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): 1.9056607 1.0502819 0.9696852 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 379.8931365067 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.255466018031E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 0.001693301 -0.000001833 0.000912608 2 6 0.013969820 -0.000813479 -0.013859006 3 6 0.013959660 0.000817031 -0.013847207 4 1 0.000054002 0.000000044 0.000054518 5 1 0.000171426 0.000129899 0.000107998 6 1 0.000171736 -0.000129972 0.000107661 7 1 0.000169582 -0.000000192 0.000149242 8 8 0.002553016 -0.000349687 0.000685094 9 8 0.002551458 0.000346534 0.000684942 10 6 -0.000505108 0.001210609 0.000171629 11 6 -0.000505290 -0.001210078 0.000169372 12 6 -0.014624509 -0.004803579 0.010884277 13 6 -0.001849529 -0.000150955 0.001436207 14 6 -0.001853832 0.000150828 0.001441012 15 6 -0.014637524 0.004805236 0.010895817 16 1 0.000617944 -0.000146636 -0.000276002 17 1 0.000617428 0.000146424 -0.000275919 18 1 -0.001587694 -0.000476501 0.001052994 19 1 0.000853168 0.000065170 0.000213978 20 1 0.000853338 -0.000065158 0.000214962 21 1 -0.001587897 0.000476376 0.001053215 22 1 -0.000542489 -0.000110525 -0.000988864 23 1 -0.000542005 0.000110444 -0.000988527 ------------------------------------------------------------------- Cartesian Forces: Max 0.014637524 RMS 0.004712115 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066667 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80448 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376613 -0.000407 0.329638 2 6 0 0.691456 0.675561 -1.063250 3 6 0 0.691212 -0.674749 -1.063754 4 1 0 2.203997 -0.000772 1.413359 5 1 0 0.208721 1.447748 -1.622540 6 1 0 0.208080 -1.446351 -1.623500 7 1 0 3.423125 -0.000485 0.000122 8 8 0 1.719532 -1.167330 -0.242897 9 8 0 1.719972 1.167174 -0.242049 10 6 0 -0.644248 0.726701 1.441143 11 6 0 -0.644455 -0.727587 1.440724 12 6 0 -1.138278 -1.395572 0.377124 13 6 0 -2.123709 -0.771267 -0.572114 14 6 0 -2.123252 0.772020 -0.571880 15 6 0 -1.137727 1.395441 0.377852 16 1 0 -0.103057 1.231657 2.237112 17 1 0 -0.103302 -1.233149 2.236334 18 1 0 -0.960322 -2.460174 0.237127 19 1 0 -1.998121 -1.155499 -1.601106 20 1 0 -1.997146 1.156494 -1.600719 21 1 0 -0.959460 2.460084 0.238530 22 1 0 -3.129133 1.126734 -0.249618 23 1 0 -3.129706 -1.125484 -0.249665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288411 0.000000 3 C 2.288417 1.350310 0.000000 4 H 1.097382 2.979731 2.979740 0.000000 5 H 3.256978 1.068696 2.247228 3.911013 0.000000 6 H 3.256998 2.247230 1.068691 3.910996 2.894099 7 H 1.097163 3.008291 3.008290 1.866416 3.881083 8 O 1.456455 2.264104 1.404949 2.082966 3.320331 9 O 1.456451 1.404955 2.264117 2.082967 2.066000 10 C 3.299959 2.838785 3.165758 2.939811 3.260923 11 C 3.300023 3.165970 2.838874 2.939845 3.852736 12 C 3.781957 3.116440 2.437776 3.766969 3.727940 13 C 4.654061 3.203074 2.859162 4.823361 3.386393 14 C 4.653833 2.858904 3.202544 4.823222 2.645486 15 C 3.781706 2.437399 3.115916 3.766803 2.411893 16 H 3.362321 3.439896 3.893708 2.742253 3.878249 17 H 3.362309 3.893850 3.440006 2.742202 4.709085 18 H 4.146583 3.775207 2.758187 4.176733 4.482954 19 H 4.919381 3.297863 2.784310 5.298886 3.412845 20 H 4.918787 2.783657 3.296824 5.298446 2.225119 21 H 4.146288 2.757658 3.774631 4.176541 2.419309 22 H 5.649710 3.932232 4.301534 5.699039 3.623428 23 H 5.649862 4.301972 3.932597 5.699037 4.432991 6 7 8 9 10 6 H 0.000000 7 H 3.881132 0.000000 8 O 2.066011 2.079138 0.000000 9 O 3.320351 2.079135 2.334504 0.000000 10 C 3.852356 4.375941 3.465660 2.935419 0.000000 11 C 3.260813 4.375981 2.935368 3.465884 1.454287 12 C 2.412002 4.784851 2.933189 3.888526 2.424921 13 C 2.645447 5.629292 3.877596 4.317451 2.913060 14 C 3.385585 5.629054 4.316978 3.877539 2.498353 15 C 3.727249 4.784627 3.888066 2.933058 1.349564 16 H 4.708806 4.353878 3.902232 3.077959 1.086938 17 H 3.878238 4.353825 3.077929 3.902340 2.183109 18 H 2.419697 5.031982 3.013882 4.535553 3.421364 19 H 2.225403 5.769566 3.958006 4.589778 3.825040 20 H 3.411501 5.768936 4.588848 3.957659 3.356781 21 H 4.482247 5.031728 4.535075 3.013624 2.133132 22 H 4.432302 6.653200 5.363984 4.849279 3.032054 23 H 3.623699 6.653391 4.849423 5.364300 3.530853 11 12 13 14 15 11 C 0.000000 12 C 1.349559 0.000000 13 C 2.498323 1.503956 0.000000 14 C 2.913114 2.563052 1.543288 0.000000 15 C 2.424924 2.791013 2.563049 1.503962 0.000000 16 H 2.183112 3.381356 3.998311 3.490399 2.134060 17 H 1.086939 2.134062 3.490382 3.998371 3.381342 18 H 2.133138 1.088414 2.204710 3.529019 3.862259 19 H 3.356822 2.170336 1.105546 2.188675 3.341235 20 H 3.824906 3.341041 2.188677 1.105546 2.170355 21 H 3.421366 3.862288 3.529058 2.204708 1.088419 22 H 3.531202 3.273887 2.171932 1.114213 2.105141 23 H 3.031866 2.105136 1.114214 2.171933 3.273655 16 17 18 19 20 16 H 0.000000 17 H 2.464806 0.000000 18 H 4.285377 2.497380 0.000000 19 H 4.901194 4.280458 2.481593 0.000000 20 H 4.280440 4.901022 4.187239 2.311993 0.000000 21 H 2.497356 4.285347 4.920258 4.187544 2.481729 22 H 3.918159 4.572162 4.219783 2.883452 1.762882 23 H 4.571737 3.918024 2.593182 1.762890 2.883654 21 22 23 21 H 0.000000 22 H 2.592989 0.000000 23 H 4.219550 2.252218 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): 1.8978792 1.0445442 0.9654012 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 379.4513099976 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000057 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) = -0.284891685108E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.45D-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 0.001657396 -0.000001633 0.000893407 2 6 0.013038245 -0.000546897 -0.012750753 3 6 0.013030201 0.000550479 -0.012741211 4 1 0.000038553 0.000000037 0.000051587 5 1 0.000331526 0.000091705 -0.000094029 6 1 0.000331740 -0.000091714 -0.000094246 7 1 0.000172661 -0.000000205 0.000165616 8 8 0.002702677 -0.000234413 0.000413997 9 8 0.002701897 0.000231427 0.000413434 10 6 -0.000487632 0.000892563 0.000257416 11 6 -0.000487409 -0.000892117 0.000255389 12 6 -0.013599519 -0.004092048 0.010020707 13 6 -0.002087636 -0.000134315 0.001467633 14 6 -0.002091652 0.000134104 0.001472185 15 6 -0.013610777 0.004093394 0.010030603 16 1 0.000505804 -0.000117256 -0.000232532 17 1 0.000505404 0.000117081 -0.000232482 18 1 -0.001637418 -0.000449329 0.001095579 19 1 0.000829975 0.000076676 0.000226505 20 1 0.000830094 -0.000076713 0.000227453 21 1 -0.001637772 0.000449243 0.001095885 22 1 -0.000518370 -0.000078384 -0.000971205 23 1 -0.000517987 0.000078312 -0.000970938 ------------------------------------------------------------------- Cartesian Forces: Max 0.013610777 RMS 0.004368833 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06230 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378360 -0.000409 0.330582 2 6 0 0.704922 0.674975 -1.076297 3 6 0 0.704671 -0.674158 -1.076792 4 1 0 2.204356 -0.000771 1.414002 5 1 0 0.213498 1.448999 -1.624824 6 1 0 0.212859 -1.447601 -1.625786 7 1 0 3.425341 -0.000488 0.002338 8 8 0 1.721759 -1.167487 -0.242668 9 8 0 1.722198 1.167329 -0.241820 10 6 0 -0.644774 0.727550 1.441441 11 6 0 -0.644981 -0.728436 1.441020 12 6 0 -1.152292 -1.399586 0.387417 13 6 0 -2.126014 -0.771378 -0.570541 14 6 0 -2.125561 0.772130 -0.570302 15 6 0 -1.151752 1.399455 0.388155 16 1 0 -0.097175 1.230394 2.234543 17 1 0 -0.097424 -1.231888 2.233766 18 1 0 -0.981192 -2.465740 0.251115 19 1 0 -1.987761 -1.154568 -1.598529 20 1 0 -1.986784 1.155562 -1.598131 21 1 0 -0.980336 2.465648 0.252523 22 1 0 -3.135948 1.126064 -0.261620 23 1 0 -3.136517 -1.124814 -0.261664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288196 0.000000 3 C 2.288203 1.349133 0.000000 4 H 1.097305 2.984380 2.984386 0.000000 5 H 3.257457 1.068407 2.247085 3.911498 0.000000 6 H 3.257473 2.247085 1.068404 3.911481 2.896600 7 H 1.097230 3.003395 3.003397 1.866441 3.881315 8 O 1.456644 2.263528 1.404849 2.082951 3.321326 9 O 1.456641 1.404854 2.263540 2.082950 2.065966 10 C 3.302010 2.857175 3.182339 2.940875 3.264828 11 C 3.302072 3.182559 2.857250 2.940908 3.857150 12 C 3.798214 3.145712 2.473553 3.778577 3.745522 13 C 4.657875 3.218994 2.877241 4.825386 3.393361 14 C 4.657650 2.876996 3.218462 4.825248 2.653557 15 C 3.797977 2.473203 3.145195 3.778420 2.432786 16 H 3.356817 3.451596 3.903232 2.736074 3.878018 17 H 3.356808 3.903384 3.451697 2.736028 4.708774 18 H 4.167824 3.803826 2.795574 4.192385 4.502401 19 H 4.910862 3.297043 2.784276 5.289653 3.409515 20 H 4.910263 2.783623 3.295998 5.289206 2.219923 21 H 4.167537 2.795061 3.803250 4.192197 2.446067 22 H 5.659261 3.952147 4.319220 5.709318 3.630620 23 H 5.659409 4.319667 3.952500 5.709313 4.439068 6 7 8 9 10 6 H 0.000000 7 H 3.881361 0.000000 8 O 2.065976 2.079449 0.000000 9 O 3.321343 2.079448 2.334816 0.000000 10 C 3.856773 4.378001 3.468121 2.937572 0.000000 11 C 3.264718 4.378040 2.937520 3.468344 1.455985 12 C 2.432886 4.802133 2.951448 3.904828 2.427601 13 C 2.653516 5.633826 3.881978 4.321502 2.913576 14 C 3.392560 5.633592 4.321033 3.881924 2.498364 15 C 3.744844 4.801924 3.904382 2.951329 1.348293 16 H 4.708495 4.348095 3.898068 3.073512 1.087074 17 H 3.878009 4.348045 3.073483 3.898179 2.183293 18 H 2.446451 5.055382 3.038951 4.555271 3.424493 19 H 2.220212 5.761627 3.949565 4.582102 3.819345 20 H 3.408174 5.760994 4.581171 3.949211 3.350101 21 H 4.501697 5.055136 4.554800 3.038700 2.132396 22 H 4.438379 6.662530 5.371969 4.858362 3.043875 23 H 3.630888 6.662716 4.858500 5.372283 3.541271 11 12 13 14 15 11 C 0.000000 12 C 1.348290 0.000000 13 C 2.498335 1.503484 0.000000 14 C 2.913628 2.565312 1.543508 0.000000 15 C 2.427604 2.799041 2.565307 1.503489 0.000000 16 H 2.183297 3.382594 3.998972 3.491635 2.133041 17 H 1.087074 2.133043 3.491617 3.999028 3.382582 18 H 2.132402 1.088365 2.203769 3.531021 3.871383 19 H 3.350150 2.168415 1.105761 2.188242 3.341984 20 H 3.819204 3.341789 2.188246 1.105762 2.168431 21 H 3.424494 3.871408 3.531055 2.203766 1.088369 22 H 3.541619 3.276438 2.171562 1.114198 2.105703 23 H 3.043682 2.105696 1.114199 2.171563 3.276201 16 17 18 19 20 16 H 0.000000 17 H 2.462282 0.000000 18 H 4.286826 2.496866 0.000000 19 H 4.894365 4.273855 2.480632 0.000000 20 H 4.273829 4.894183 4.188645 2.310130 0.000000 21 H 2.496844 4.286798 4.931388 4.188945 2.480763 22 H 3.933937 4.584705 4.219825 2.882176 1.762869 23 H 4.584283 3.933792 2.589681 1.762877 2.882385 21 22 23 21 H 0.000000 22 H 2.589497 0.000000 23 H 4.219588 2.250878 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): 1.8902965 1.0386099 0.9610224 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 378.9988578796 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.312235901523E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=5.57D-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=7.66D-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=2.16D-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 0.001596632 -0.000001441 0.000865602 2 6 0.012062832 -0.000368137 -0.011579624 3 6 0.012056642 0.000371576 -0.011572189 4 1 0.000018516 0.000000033 0.000047497 5 1 0.000445670 0.000063308 -0.000243634 6 1 0.000445816 -0.000063267 -0.000243770 7 1 0.000173071 -0.000000211 0.000181481 8 8 0.002805249 -0.000135283 0.000136240 9 8 0.002805108 0.000132567 0.000135336 10 6 -0.000493583 0.000656508 0.000309327 11 6 -0.000493052 -0.000656092 0.000307520 12 6 -0.012531774 -0.003400490 0.009151141 13 6 -0.002243728 -0.000110429 0.001454090 14 6 -0.002247385 0.000110150 0.001458346 15 6 -0.012541418 0.003401533 0.009159504 16 1 0.000403212 -0.000090660 -0.000191548 17 1 0.000402921 0.000090525 -0.000191526 18 1 -0.001635874 -0.000406280 0.001100743 19 1 0.000786395 0.000082949 0.000235241 20 1 0.000786448 -0.000083018 0.000236139 21 1 -0.001636329 0.000406224 0.001101093 22 1 -0.000482827 -0.000049771 -0.000928593 23 1 -0.000482542 0.000049707 -0.000928416 ------------------------------------------------------------------- Cartesian Forces: Max 0.012541418 RMS 0.004014331 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002304009 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32014 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380174 -0.000410 0.331572 2 6 0 0.718385 0.674538 -1.089094 3 6 0 0.718128 -0.673718 -1.089581 4 1 0 2.204445 -0.000771 1.414638 5 1 0 0.220047 1.449904 -1.628963 6 1 0 0.219411 -1.448505 -1.629926 7 1 0 3.427737 -0.000491 0.004957 8 8 0 1.724249 -1.167580 -0.242659 9 8 0 1.724689 1.167419 -0.241812 10 6 0 -0.645359 0.728221 1.441825 11 6 0 -0.645565 -0.729106 1.441402 12 6 0 -1.166258 -1.403166 0.397573 13 6 0 -2.128653 -0.771466 -0.568868 14 6 0 -2.128204 0.772218 -0.568624 15 6 0 -1.165728 1.403037 0.398319 16 1 0 -0.092142 1.229354 2.232274 17 1 0 -0.092394 -1.230849 2.231497 18 1 0 -1.003510 -2.471208 0.266135 19 1 0 -1.977217 -1.153519 -1.595675 20 1 0 -1.976240 1.154512 -1.595264 21 1 0 -1.002660 2.471115 0.267548 22 1 0 -3.142839 1.125699 -0.273922 23 1 0 -3.143405 -1.124450 -0.273964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288096 0.000000 3 C 2.288103 1.348256 0.000000 4 H 1.097230 2.988827 2.988830 0.000000 5 H 3.257799 1.068173 2.246951 3.912263 0.000000 6 H 3.257814 2.246951 1.068170 3.912246 2.898409 7 H 1.097299 2.998866 2.998872 1.866453 3.881059 8 O 1.456799 2.263098 1.404797 2.082947 3.322001 9 O 1.456796 1.404801 2.263109 2.082945 2.065898 10 C 3.304151 2.875453 3.198834 2.941692 3.271008 11 C 3.304212 3.199060 2.875517 2.941724 3.863225 12 C 3.814349 3.174730 2.508910 3.789824 3.764133 13 C 4.662064 3.235304 2.895662 4.827422 3.402158 14 C 4.661843 2.895428 3.234769 4.827285 2.664181 15 C 3.814124 2.508584 3.174220 3.789676 2.456103 16 H 3.352214 3.463562 3.913175 2.730576 3.880111 17 H 3.352207 3.913334 3.463654 2.730535 4.710330 18 H 4.190279 3.833704 2.834249 4.208692 4.523672 19 H 4.902121 3.296163 2.784102 5.279877 3.406889 20 H 4.901518 2.783449 3.295111 5.279423 2.216318 21 H 4.190000 2.833754 3.833130 4.208510 2.476820 22 H 5.669076 3.972041 4.337081 5.719582 3.640089 23 H 5.669220 4.337536 3.972383 5.719574 4.447036 6 7 8 9 10 6 H 0.000000 7 H 3.881102 0.000000 8 O 2.065906 2.079731 0.000000 9 O 3.322015 2.079731 2.335000 0.000000 10 C 3.862850 4.380151 3.470820 2.940180 0.000000 11 C 3.270898 4.380188 2.940126 3.471040 1.457326 12 C 2.456193 4.819381 2.969921 3.921007 2.429940 13 C 2.664138 5.638896 3.886924 4.326025 2.914121 14 C 3.401363 5.638666 4.325560 3.886872 2.498533 15 C 3.763467 4.819186 3.920574 2.969814 1.347243 16 H 4.710051 4.343156 3.894851 3.070149 1.087196 17 H 3.880101 4.343108 3.070122 3.894964 2.183416 18 H 2.477197 5.080217 3.065777 4.576100 3.427369 19 H 2.216610 5.753697 3.941028 4.574255 3.813291 20 H 3.405551 5.753061 4.573322 3.940669 3.343183 21 H 4.522973 5.079981 4.575637 3.065535 2.131730 22 H 4.446346 6.672223 5.380396 4.867813 3.056008 23 H 3.640353 6.672405 4.867946 5.380710 3.551978 11 12 13 14 15 11 C 0.000000 12 C 1.347241 0.000000 13 C 2.498505 1.503082 0.000000 14 C 2.914171 2.567328 1.543685 0.000000 15 C 2.429943 2.806204 2.567322 1.503087 0.000000 16 H 2.183419 3.383787 3.999632 3.492785 2.132169 17 H 1.087196 2.132171 3.492767 3.999684 3.383777 18 H 2.131736 1.088336 2.202793 3.532927 3.879892 19 H 3.343240 2.166336 1.105997 2.187715 3.342231 20 H 3.813142 3.342033 2.187719 1.105998 2.166349 21 H 3.427370 3.879913 3.532957 2.202790 1.088340 22 H 3.552325 3.279168 2.171360 1.114129 2.106607 23 H 3.055811 2.106598 1.114130 2.171361 3.278927 16 17 18 19 20 16 H 0.000000 17 H 2.460203 0.000000 18 H 4.288409 2.496251 0.000000 19 H 4.887206 4.266823 2.480069 0.000000 20 H 4.266787 4.887016 4.190090 2.308032 0.000000 21 H 2.496230 4.288382 4.942324 4.190386 2.480195 22 H 3.949496 4.597354 4.219731 2.881066 1.762875 23 H 4.596937 3.949344 2.585462 1.762883 2.881280 21 22 23 21 H 0.000000 22 H 2.585286 0.000000 23 H 4.219492 2.250149 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): 1.8829618 1.0324989 0.9565567 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 378.5389419126 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.337445760405E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.63D-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=6.94D-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=3.42D-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 0.001518083 -0.000001267 0.000832930 2 6 0.011087121 -0.000248712 -0.010414112 3 6 0.011082479 0.000251889 -0.010408503 4 1 -0.000004444 0.000000033 0.000042636 5 1 0.000520218 0.000043180 -0.000345949 6 1 0.000520319 -0.000043103 -0.000346043 7 1 0.000171377 -0.000000214 0.000196698 8 8 0.002875533 -0.000058166 -0.000132419 9 8 0.002875914 0.000055792 -0.000133567 10 6 -0.000521231 0.000483197 0.000342089 11 6 -0.000520484 -0.000482779 0.000340475 12 6 -0.011473198 -0.002766824 0.008305503 13 6 -0.002330432 -0.000084910 0.001408638 14 6 -0.002333700 0.000084570 0.001412575 15 6 -0.011481415 0.002767596 0.008312499 16 1 0.000313450 -0.000067852 -0.000154786 17 1 0.000313257 0.000067755 -0.000154790 18 1 -0.001592926 -0.000353697 0.001075991 19 1 0.000728323 0.000084413 0.000240261 20 1 0.000728308 -0.000084501 0.000241095 21 1 -0.001593439 0.000353660 0.001076355 22 1 -0.000441656 -0.000027038 -0.000868828 23 1 -0.000441458 0.000026980 -0.000868747 ------------------------------------------------------------------- Cartesian Forces: Max 0.011481415 RMS 0.003665445 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271262 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57799 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382047 -0.000412 0.332610 2 6 0 0.731851 0.674210 -1.101614 3 6 0 0.731588 -0.673386 -1.102095 4 1 0 2.204182 -0.000770 1.415258 5 1 0 0.228124 1.450548 -1.634667 6 1 0 0.227490 -1.449147 -1.635631 7 1 0 3.430318 -0.000494 0.008040 8 8 0 1.727025 -1.167619 -0.242897 9 8 0 1.727465 1.167456 -0.242051 10 6 0 -0.646041 0.728752 1.442289 11 6 0 -0.646246 -0.729636 1.441864 12 6 0 -1.180182 -1.406316 0.407600 13 6 0 -2.131607 -0.771530 -0.567109 14 6 0 -2.131162 0.772282 -0.566860 15 6 0 -1.179663 1.406188 0.408355 16 1 0 -0.087915 1.228519 2.230296 17 1 0 -0.088170 -1.230017 2.229518 18 1 0 -1.026969 -2.476454 0.281967 19 1 0 -1.966645 -1.152396 -1.592540 20 1 0 -1.965669 1.153388 -1.592118 21 1 0 -1.026127 2.476361 0.283386 22 1 0 -3.149751 1.125600 -0.286362 23 1 0 -3.150314 -1.124351 -0.286404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288069 0.000000 3 C 2.288075 1.347595 0.000000 4 H 1.097161 2.992992 2.992993 0.000000 5 H 3.258043 1.067983 2.246821 3.913205 0.000000 6 H 3.258056 2.246820 1.067981 3.913187 2.899695 7 H 1.097369 2.994709 2.994716 1.866459 3.880471 8 O 1.456927 2.262763 1.404771 2.082952 3.322428 9 O 1.456924 1.404773 2.262774 2.082951 2.065803 10 C 3.306416 2.893614 3.215235 2.942228 3.279148 11 C 3.306474 3.215465 2.893668 2.942260 3.870758 12 C 3.830361 3.203464 2.543862 3.800639 3.783630 13 C 4.666604 3.251961 2.914401 4.829381 3.412571 14 C 4.666386 2.914176 3.251426 4.829245 2.677030 15 C 3.830148 2.543557 3.202962 3.800499 2.481486 16 H 3.348462 3.475759 3.923475 2.725647 3.884213 17 H 3.348457 3.923640 3.475843 2.725609 4.713533 18 H 4.213637 3.864508 2.873883 4.225363 4.546437 19 H 4.893301 3.295357 2.783964 5.269620 3.405012 20 H 4.892695 2.783311 3.294301 5.269160 2.214236 21 H 4.213368 2.873405 3.863938 4.225187 2.510849 22 H 5.679069 3.991895 4.355062 5.729645 3.651515 23 H 5.679211 4.355524 3.992228 5.729635 4.456654 6 7 8 9 10 6 H 0.000000 7 H 3.880511 0.000000 8 O 2.065811 2.079990 0.000000 9 O 3.322440 2.079991 2.335075 0.000000 10 C 3.870386 4.382416 3.473832 2.943296 0.000000 11 C 3.279037 4.382451 2.943239 3.474051 1.458388 12 C 2.481566 4.836600 2.988641 3.937100 2.431954 13 C 2.676984 5.644494 3.892433 4.331024 2.914692 14 C 3.411781 5.644268 4.330562 3.892386 2.498832 15 C 3.782974 4.836417 3.936679 2.988547 1.346362 16 H 4.713255 4.338993 3.892578 3.067871 1.087303 17 H 3.884204 4.338946 3.067843 3.892693 2.183511 18 H 2.511217 5.106155 3.094028 4.597780 3.429985 19 H 2.214531 5.745951 3.932552 4.566398 3.806954 20 H 3.403678 5.745313 4.565463 3.932190 3.336069 21 H 4.545744 5.105930 4.597325 3.093797 2.131117 22 H 4.455963 6.682221 5.389219 4.877597 3.068271 23 H 3.651775 6.682400 4.877724 5.389534 3.562829 11 12 13 14 15 11 C 0.000000 12 C 1.346360 0.000000 13 C 2.498805 1.502738 0.000000 14 C 2.914739 2.569090 1.543812 0.000000 15 C 2.431958 2.812504 2.569082 1.502742 0.000000 16 H 2.183514 3.384911 4.000294 3.493865 2.131419 17 H 1.087303 2.131421 3.493847 4.000343 3.384902 18 H 2.131122 1.088326 2.201800 3.534690 3.887698 19 H 3.336134 2.164154 1.106246 2.187114 3.342047 20 H 3.806797 3.341847 2.187118 1.106247 2.164164 21 H 3.429985 3.887716 3.534717 2.201796 1.088329 22 H 3.563174 3.281978 2.171299 1.114018 2.107750 23 H 3.068072 2.107739 1.114020 2.171300 3.281735 16 17 18 19 20 16 H 0.000000 17 H 2.458536 0.000000 18 H 4.290062 2.495577 0.000000 19 H 4.879801 4.259439 2.479899 0.000000 20 H 4.259395 4.879602 4.191551 2.305784 0.000000 21 H 2.495558 4.290038 4.952815 4.191843 2.480022 22 H 3.964720 4.609974 4.219478 2.880122 1.762901 23 H 4.609562 3.964562 2.580663 1.762910 2.880342 21 22 23 21 H 0.000000 22 H 2.580494 0.000000 23 H 4.219236 2.249951 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): 1.8759011 1.0262239 0.9520048 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 378.0735935471 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.360542752222E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.47D-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 0.001427662 -0.000001118 0.000798068 2 6 0.010136817 -0.000168633 -0.009295552 3 6 0.010133414 0.000171489 -0.009291485 4 1 -0.000028762 0.000000034 0.000037291 5 1 0.000562851 0.000029345 -0.000409204 6 1 0.000562929 -0.000029239 -0.000409282 7 1 0.000168012 -0.000000213 0.000211071 8 8 0.002923520 -0.000003787 -0.000381756 9 8 0.002924290 0.000001769 -0.000383076 10 6 -0.000568593 0.000356536 0.000364696 11 6 -0.000567699 -0.000356096 0.000363255 12 6 -0.010451147 -0.002209410 0.007499837 13 6 -0.002361644 -0.000061677 0.001343658 14 6 -0.002364527 0.000061292 0.001347270 15 6 -0.010458123 0.002209959 0.007505642 16 1 0.000237180 -0.000049192 -0.000122955 17 1 0.000237070 0.000049129 -0.000122987 18 1 -0.001518509 -0.000297118 0.001028756 19 1 0.000661047 0.000081975 0.000241774 20 1 0.000660970 -0.000082074 0.000242538 21 1 -0.001519049 0.000297084 0.001029112 22 1 -0.000398921 -0.000010647 -0.000798331 23 1 -0.000398790 0.000010592 -0.000798341 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458123 RMS 0.003331686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83584 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383972 -0.000413 0.333701 2 6 0 0.745325 0.673960 -1.113844 3 6 0 0.745058 -0.673132 -1.114320 4 1 0 2.203489 -0.000770 1.415852 5 1 0 0.237519 1.450998 -1.641674 6 1 0 0.236886 -1.449595 -1.642641 7 1 0 3.433090 -0.000497 0.011651 8 8 0 1.730111 -1.167615 -0.243405 9 8 0 1.730552 1.167450 -0.242560 10 6 0 -0.646862 0.729173 1.442835 11 6 0 -0.647066 -0.730057 1.442408 12 6 0 -1.194073 -1.409049 0.417507 13 6 0 -2.134861 -0.771569 -0.565275 14 6 0 -2.134420 0.772320 -0.565021 15 6 0 -1.193563 1.408922 0.418269 16 1 0 -0.084448 1.227870 2.228594 17 1 0 -0.084704 -1.229368 2.227815 18 1 0 -1.051276 -2.481379 0.298407 19 1 0 -1.956192 -1.151239 -1.589127 20 1 0 -1.955217 1.152229 -1.588693 21 1 0 -1.050443 2.481285 0.299831 22 1 0 -3.156652 1.125716 -0.298795 23 1 0 -3.157213 -1.124468 -0.298837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288085 0.000000 3 C 2.288090 1.347092 0.000000 4 H 1.097098 2.996809 2.996808 0.000000 5 H 3.258215 1.067830 2.246693 3.914222 0.000000 6 H 3.258226 2.246691 1.067828 3.914205 2.900594 7 H 1.097435 2.990938 2.990947 1.866466 3.879690 8 O 1.457033 2.262491 1.404755 2.082966 3.322668 9 O 1.457031 1.404757 2.262500 2.082964 2.065688 10 C 3.308842 2.911673 3.231554 2.942456 3.288976 11 C 3.308897 3.231786 2.911719 2.942487 3.879569 12 C 3.846256 3.231908 2.578430 3.810954 3.803887 13 C 4.671477 3.268938 2.933441 4.831178 3.424417 14 C 4.671262 2.933225 3.268403 4.831043 2.691818 15 C 3.846054 2.578144 3.231413 3.810822 2.508612 16 H 3.345504 3.488156 3.934077 2.721169 3.890042 17 H 3.345499 3.934246 3.488233 2.721133 4.718171 18 H 4.237614 3.895946 2.914168 4.242122 4.570394 19 H 4.884536 3.294759 2.784022 5.258937 3.403934 20 H 4.883927 2.783370 3.293700 5.258472 2.213631 21 H 4.237355 2.913706 3.895381 4.241954 2.547505 22 H 5.689177 4.011709 4.373132 5.739346 3.664633 23 H 5.689317 4.373600 4.012036 5.739336 4.467711 6 7 8 9 10 6 H 0.000000 7 H 3.879727 0.000000 8 O 2.065695 2.080229 0.000000 9 O 3.322678 2.080230 2.335066 0.000000 10 C 3.879201 4.384828 3.477242 2.946989 0.000000 11 C 3.288864 4.384859 2.946929 3.477459 1.459230 12 C 2.508684 4.853800 3.007648 3.953160 2.433666 13 C 2.691769 5.650617 3.898521 4.336515 2.915282 14 C 3.423633 5.650395 4.336056 3.898477 2.499235 15 C 3.803242 4.853629 3.952749 3.007566 1.345613 16 H 4.717895 4.335527 3.891240 3.066673 1.087394 17 H 3.890032 4.335479 3.066643 3.891356 2.183597 18 H 2.547863 5.132888 3.123404 4.620084 3.432333 19 H 2.213927 5.738559 3.924292 4.558689 3.800406 20 H 3.402604 5.737920 4.557753 3.923926 3.328803 21 H 4.569708 5.132675 4.619638 3.123185 2.130547 22 H 4.467018 6.692491 5.398415 4.887706 3.080514 23 H 3.664890 6.692667 4.887828 5.398731 3.573690 11 12 13 14 15 11 C 0.000000 12 C 1.345611 0.000000 13 C 2.499210 1.502439 0.000000 14 C 2.915327 2.570600 1.543889 0.000000 15 C 2.433670 2.817972 2.570592 1.502443 0.000000 16 H 2.183599 3.385949 4.000957 3.494882 2.130773 17 H 1.087394 2.130775 3.494864 4.001003 3.385941 18 H 2.130553 1.088332 2.200807 3.536279 3.894747 19 H 3.328875 2.161914 1.106501 2.186467 3.341506 20 H 3.800241 3.341306 2.186471 1.106503 2.161921 21 H 3.432333 3.894763 3.536302 2.200804 1.088335 22 H 3.574032 3.284789 2.171350 1.113878 2.109054 23 H 3.080313 2.109040 1.113880 2.171351 3.284544 16 17 18 19 20 16 H 0.000000 17 H 2.457238 0.000000 18 H 4.291726 2.494877 0.000000 19 H 4.872225 4.251778 2.480107 0.000000 20 H 4.251726 4.872017 4.193013 2.303468 0.000000 21 H 2.494859 4.291703 4.962664 4.193301 2.480228 22 H 3.979519 4.622450 4.219051 2.879337 1.762948 23 H 4.622043 3.979357 2.575437 1.762956 2.879561 21 22 23 21 H 0.000000 22 H 2.575274 0.000000 23 H 4.218807 2.250184 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): 1.8691245 1.0197918 0.9473618 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 377.6039593854 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.381594507193E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.001330320 -0.000000992 0.000762858 2 6 0.009227261 -0.000114570 -0.008247415 3 6 0.009224831 0.000117088 -0.008244587 4 1 -0.000053081 0.000000036 0.000031670 5 1 0.000580923 0.000019970 -0.000442126 6 1 0.000580994 -0.000019846 -0.000442206 7 1 0.000163292 -0.000000208 0.000224334 8 8 0.002954962 0.000030378 -0.000605713 9 8 0.002956013 -0.000032048 -0.000607125 10 6 -0.000632939 0.000264091 0.000382401 11 6 -0.000631959 -0.000263622 0.000381105 12 6 -0.009478733 -0.001733996 0.006741583 13 6 -0.002350403 -0.000042825 0.001269605 14 6 -0.002352926 0.000042404 0.001272893 15 6 -0.009484652 0.001734368 0.006746379 16 1 0.000173468 -0.000034584 -0.000095983 17 1 0.000173424 0.000034550 -0.000096040 18 1 -0.001421832 -0.000240950 0.000965683 19 1 0.000588978 0.000076780 0.000240099 20 1 0.000588849 -0.000076882 0.000240788 21 1 -0.001422374 0.000240912 0.000966016 22 1 -0.000357250 0.000000119 -0.000722066 23 1 -0.000357167 -0.000000172 -0.000722154 ------------------------------------------------------------------- Cartesian Forces: Max 0.009484652 RMS 0.003018068 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592774 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09369 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385942 -0.000415 0.334851 2 6 0 0.758812 0.673768 -1.125778 3 6 0 0.758543 -0.672937 -1.126250 4 1 0 2.202287 -0.000769 1.416412 5 1 0 0.248054 1.451306 -1.649760 6 1 0 0.247422 -1.449901 -1.650728 7 1 0 3.436057 -0.000501 0.015859 8 8 0 1.733540 -1.167581 -0.244207 9 8 0 1.733983 1.167414 -0.243364 10 6 0 -0.647874 0.729506 1.443469 11 6 0 -0.648076 -0.730390 1.443040 12 6 0 -1.207933 -1.411392 0.427293 13 6 0 -2.138407 -0.771586 -0.563367 14 6 0 -2.137969 0.772336 -0.563108 15 6 0 -1.207431 1.411265 0.428062 16 1 0 -0.081700 1.227379 2.227156 17 1 0 -0.081957 -1.228877 2.226375 18 1 0 -1.076158 -2.485911 0.315264 19 1 0 -1.945992 -1.150081 -1.585438 20 1 0 -1.945019 1.151070 -1.584992 21 1 0 -1.075334 2.485816 0.316694 22 1 0 -3.163528 1.125997 -0.311088 23 1 0 -3.164087 -1.124750 -0.311132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288124 0.000000 3 C 2.288128 1.346705 0.000000 4 H 1.097043 3.000225 3.000223 0.000000 5 H 3.258333 1.067706 2.246568 3.915222 0.000000 6 H 3.258343 2.246567 1.067705 3.915205 2.901207 7 H 1.097496 2.987577 2.987586 1.866477 3.878839 8 O 1.457125 2.262262 1.404740 2.082985 3.322773 9 O 1.457123 1.404742 2.262270 2.082983 2.065558 10 C 3.311474 2.929659 3.247817 2.942355 3.300265 11 C 3.311527 3.248049 2.929698 2.942384 3.889507 12 C 3.862038 3.260063 2.612631 3.820709 3.824799 13 C 4.676669 3.286219 2.952776 4.832733 3.437542 14 C 4.676456 2.952567 3.285684 4.832599 2.708306 15 C 3.861846 2.612361 3.259576 3.820583 2.537200 16 H 3.343285 3.500730 3.944939 2.717030 3.897353 17 H 3.343278 3.945109 3.500801 2.716995 4.724057 18 H 4.261949 3.927759 2.954821 4.258716 4.595274 19 H 4.875950 3.294492 2.784426 5.247880 3.403703 20 H 4.875339 2.783774 3.293431 5.247410 2.214477 21 H 4.261702 2.954376 3.927202 4.258555 2.586216 22 H 5.699355 4.031499 4.391274 5.748550 3.679234 23 H 5.699495 4.391748 4.031820 5.748540 4.480033 6 7 8 9 10 6 H 0.000000 7 H 3.878874 0.000000 8 O 2.065564 2.080450 0.000000 9 O 3.322781 2.080452 2.334995 0.000000 10 C 3.889142 4.387422 3.481138 2.951341 0.000000 11 C 3.300154 4.387451 2.951277 3.481354 1.459896 12 C 2.537265 4.870990 3.026982 3.969243 2.435103 13 C 2.708255 5.657272 3.905208 4.342525 2.915880 14 C 3.436764 5.657053 4.342069 3.905168 2.499714 15 C 3.824164 4.870829 3.968842 3.026911 1.344973 16 H 4.723783 4.332683 3.890831 3.066556 1.087471 17 H 3.897342 4.332633 3.066523 3.890946 2.183683 18 H 2.586563 5.160135 3.153634 4.642817 3.434412 19 H 2.214773 5.731679 3.916397 4.551282 3.793711 20 H 3.402376 5.731040 4.550346 3.916030 3.321427 21 H 4.594595 5.159935 4.642380 3.153429 2.130016 22 H 4.479337 6.703015 5.407980 4.898154 3.092603 23 H 3.679488 6.703190 4.898272 5.408299 3.584441 11 12 13 14 15 11 C 0.000000 12 C 1.344971 0.000000 13 C 2.499691 1.502178 0.000000 14 C 2.915922 2.571873 1.543923 0.000000 15 C 2.435107 2.822657 2.571864 1.502181 0.000000 16 H 2.183684 3.386889 4.001614 3.495837 2.130217 17 H 1.087471 2.130219 3.495821 4.001657 3.386883 18 H 2.130021 1.088351 2.199835 3.537677 3.901018 19 H 3.321507 2.159653 1.106757 2.185796 3.340681 20 H 3.793538 3.340478 2.185800 1.106759 2.159658 21 H 3.434412 3.901031 3.537697 2.199831 1.088353 22 H 3.584779 3.287537 2.171484 1.113715 2.110458 23 H 3.092403 2.110443 1.113717 2.171485 3.287291 16 17 18 19 20 16 H 0.000000 17 H 2.456257 0.000000 18 H 4.293344 2.494176 0.000000 19 H 4.864542 4.243908 2.480670 0.000000 20 H 4.243849 4.864326 4.194463 2.301151 0.000000 21 H 2.494160 4.293324 4.971727 4.194747 2.480788 22 H 3.993823 4.634677 4.218449 2.878697 1.763015 23 H 4.634277 3.993659 2.569937 1.763024 2.878923 21 22 23 21 H 0.000000 22 H 2.569780 0.000000 23 H 4.218203 2.250747 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): 1.8626316 1.0132057 0.9426191 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 377.1305283579 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.400697599760E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=5.73D-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=2.23D-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 0.001230116 -0.000000882 0.000728368 2 6 0.008367641 -0.000077811 -0.007281747 3 6 0.008365959 0.000079998 -0.007279874 4 1 -0.000076298 0.000000039 0.000025888 5 1 0.000580754 0.000013613 -0.000452553 6 1 0.000580821 -0.000013481 -0.000452641 7 1 0.000157433 -0.000000204 0.000236183 8 8 0.002972510 0.000048410 -0.000801018 9 8 0.002973746 -0.000049761 -0.000802444 10 6 -0.000710676 0.000196628 0.000398239 11 6 -0.000709655 -0.000196127 0.000397060 12 6 -0.008561367 -0.001338686 0.006033187 13 6 -0.002307987 -0.000028956 0.001194361 14 6 -0.002310191 0.000028510 0.001197335 15 6 -0.008566389 0.001338919 0.006037140 16 1 0.000120603 -0.000023579 -0.000073285 17 1 0.000120612 0.000023568 -0.000073361 18 1 -0.001310895 -0.000188380 0.000892334 19 1 0.000515562 0.000069960 0.000235579 20 1 0.000515393 -0.000070060 0.000236194 21 1 -0.001311422 0.000188334 0.000892636 22 1 -0.000318161 0.000006482 -0.000643716 23 1 -0.000318110 -0.000006536 -0.000643864 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566389 RMS 0.002726920 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845540 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35154 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387951 -0.000416 0.336065 2 6 0 0.772318 0.673621 -1.137415 3 6 0 0.772046 -0.672786 -1.137885 4 1 0 2.200505 -0.000768 1.416930 5 1 0 0.259581 1.451509 -1.658734 6 1 0 0.258951 -1.450101 -1.659704 7 1 0 3.439228 -0.000505 0.020733 8 8 0 1.737348 -1.167528 -0.245324 9 8 0 1.737792 1.167360 -0.244483 10 6 0 -0.649129 0.729770 1.444204 11 6 0 -0.649329 -0.730652 1.443773 12 6 0 -1.221757 -1.413373 0.436954 13 6 0 -2.142238 -0.771585 -0.561379 14 6 0 -2.141804 0.772334 -0.561116 15 6 0 -1.221263 1.413247 0.437729 16 1 0 -0.079645 1.227020 2.225973 17 1 0 -0.079901 -1.228518 2.225191 18 1 0 -1.101359 -2.490003 0.332361 19 1 0 -1.936171 -1.148950 -1.581479 20 1 0 -1.935202 1.149936 -1.581021 21 1 0 -1.100545 2.489907 0.333798 22 1 0 -3.170376 1.126399 -0.323118 23 1 0 -3.170934 -1.125152 -0.323165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288174 0.000000 3 C 2.288178 1.346406 0.000000 4 H 1.096998 3.003198 3.003195 0.000000 5 H 3.258415 1.067606 2.246449 3.916121 0.000000 6 H 3.258423 2.246447 1.067605 3.916104 2.901611 7 H 1.097551 2.984655 2.984664 1.866494 3.878029 8 O 1.457205 2.262065 1.404722 2.083010 3.322781 9 O 1.457204 1.404723 2.262072 2.083007 2.065418 10 C 3.314362 2.947613 3.264059 2.941912 3.312836 11 C 3.314413 3.264291 2.947646 2.941940 3.900448 12 C 3.877708 3.287935 2.646476 3.829841 3.846274 13 C 4.682170 3.303797 2.972402 4.833972 3.451822 14 C 4.681961 2.972200 3.303264 4.833839 2.726297 15 C 3.877525 2.646222 3.287456 3.829722 2.567006 16 H 3.341763 3.513470 3.956031 2.713135 3.905946 17 H 3.341754 3.956201 3.513535 2.713100 4.731032 18 H 4.286413 3.959725 2.995588 4.274913 4.620837 19 H 4.867662 3.294672 2.785309 5.236494 3.404362 20 H 4.867050 2.784659 3.293611 5.236020 2.216767 21 H 4.286177 2.995159 3.959175 4.274760 2.626480 22 H 5.709573 4.051286 4.409490 5.757138 3.695155 23 H 5.709712 4.409968 4.051604 5.757129 4.493480 6 7 8 9 10 6 H 0.000000 7 H 3.878061 0.000000 8 O 2.065424 2.080655 0.000000 9 O 3.322788 2.080657 2.334887 0.000000 10 C 3.900088 4.390243 3.485616 2.956441 0.000000 11 C 3.312725 4.390269 2.956372 3.485830 1.460422 12 C 2.567064 4.888171 3.046678 3.985407 2.436292 13 C 2.726244 5.664467 3.912525 4.349088 2.916471 14 C 3.451049 5.664252 4.348633 3.912489 2.500240 15 C 3.845649 4.888022 3.985014 3.046618 1.344422 16 H 4.730761 4.330401 3.891353 3.067538 1.087535 17 H 3.905934 4.330349 3.067500 3.891469 2.183770 18 H 2.626815 5.187643 3.184480 4.665815 3.436225 19 H 2.217063 5.725463 3.909015 4.544321 3.786927 20 H 3.403041 5.724825 4.543385 3.908647 3.313987 21 H 4.620167 5.187456 4.665388 3.184289 2.129521 22 H 4.492782 6.713793 5.417924 4.908969 3.104420 23 H 3.695407 6.713966 4.909082 5.418246 3.594973 11 12 13 14 15 11 C 0.000000 12 C 1.344420 0.000000 13 C 2.500218 1.501948 0.000000 14 C 2.916510 2.572926 1.543919 0.000000 15 C 2.436296 2.826620 2.572917 1.501951 0.000000 16 H 2.183771 3.387725 4.002255 3.496727 2.129739 17 H 1.087535 2.129741 3.496712 4.002294 3.387720 18 H 2.129526 1.088378 2.198901 3.538880 3.906512 19 H 3.314074 2.157401 1.107010 2.185122 3.339632 20 H 3.786748 3.339428 2.185126 1.107011 2.157404 21 H 3.436225 3.906524 3.538898 2.198897 1.088380 22 H 3.595305 3.290177 2.171676 1.113537 2.111921 23 H 3.104222 2.111905 1.113540 2.171678 3.289931 16 17 18 19 20 16 H 0.000000 17 H 2.455538 0.000000 18 H 4.294871 2.493496 0.000000 19 H 4.856810 4.235894 2.481556 0.000000 20 H 4.235827 4.856586 4.195889 2.298886 0.000000 21 H 2.493481 4.294853 4.979910 4.196169 2.481674 22 H 4.007568 4.646563 4.217683 2.878184 1.763103 23 H 4.646169 4.007404 2.564308 1.763111 2.878413 21 22 23 21 H 0.000000 22 H 2.564156 0.000000 23 H 4.217436 2.251551 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): 1.8564150 1.0064661 0.9377659 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 376.6533251982 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.417966633714E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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 0.001130274 -0.000000791 0.000694980 2 6 0.007563329 -0.000052695 -0.006403468 3 6 0.007562203 0.000054577 -0.006402302 4 1 -0.000097541 0.000000042 0.000019987 5 1 0.000567432 0.000009255 -0.000446890 6 1 0.000567500 -0.000009120 -0.000446986 7 1 0.000150572 -0.000000199 0.000246287 8 8 0.002976812 0.000054737 -0.000966149 9 8 0.002978149 -0.000055806 -0.000967529 10 6 -0.000797416 0.000147357 0.000414067 11 6 -0.000796392 -0.000146830 0.000412991 12 6 -0.007700664 -0.001017232 0.005374517 13 6 -0.002243596 -0.000019646 0.001123004 14 6 -0.002245524 0.000019186 0.001125677 15 6 -0.007704940 0.001017361 0.005377774 16 1 0.000076665 -0.000015621 -0.000054049 17 1 0.000076711 0.000015629 -0.000054140 18 1 -0.001192292 -0.000141471 0.000813154 19 1 0.000443331 0.000062462 0.000228561 20 1 0.000443137 -0.000062556 0.000229102 21 1 -0.001192790 0.000141417 0.000813421 22 1 -0.000282496 0.000009721 -0.000565909 23 1 -0.000282464 -0.000009776 -0.000566100 ------------------------------------------------------------------- Cartesian Forces: Max 0.007704940 RMS 0.002459021 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003113743 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60940 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389994 -0.000417 0.337351 2 6 0 0.785844 0.673506 -1.148759 3 6 0 0.785571 -0.672668 -1.149227 4 1 0 2.198076 -0.000767 1.417395 5 1 0 0.271975 1.451636 -1.668433 6 1 0 0.271346 -1.450225 -1.669405 7 1 0 3.442607 -0.000510 0.026341 8 8 0 1.741569 -1.167465 -0.246777 9 8 0 1.742015 1.167296 -0.245938 10 6 0 -0.650688 0.729976 1.445054 11 6 0 -0.650887 -0.730858 1.444621 12 6 0 -1.235532 -1.415027 0.446477 13 6 0 -2.146357 -0.771570 -0.559301 14 6 0 -2.145926 0.772318 -0.559033 15 6 0 -1.235045 1.414901 0.447257 16 1 0 -0.078277 1.226765 2.225048 17 1 0 -0.078531 -1.228263 2.224264 18 1 0 -1.126640 -2.493630 0.349530 19 1 0 -1.926851 -1.147861 -1.577258 20 1 0 -1.925886 1.148846 -1.576789 21 1 0 -1.125836 2.493533 0.350973 22 1 0 -3.177204 1.126884 -0.334764 23 1 0 -3.177761 -1.125638 -0.334816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288229 0.000000 3 C 2.288233 1.346174 0.000000 4 H 1.096963 3.005693 3.005689 0.000000 5 H 3.258471 1.067524 2.246335 3.916845 0.000000 6 H 3.258478 2.246333 1.067524 3.916829 2.901861 7 H 1.097598 2.982205 2.982214 1.866518 3.877356 8 O 1.457278 2.261892 1.404697 2.083039 3.322725 9 O 1.457277 1.404698 2.261898 2.083036 2.065275 10 C 3.317564 2.965583 3.280327 2.941124 3.326545 11 C 3.317611 3.280557 2.965610 2.941149 3.912296 12 C 3.893259 3.315526 2.679967 3.838290 3.868226 13 C 4.687979 3.321673 2.992323 4.834828 3.467152 14 C 4.687771 2.992126 3.321143 4.834696 2.745630 15 C 3.893085 2.679725 3.315056 3.838177 2.597807 16 H 3.340918 3.526382 3.967343 2.709413 3.915665 17 H 3.340907 3.967512 3.526442 2.709377 4.738966 18 H 4.310797 3.991644 3.036235 4.290505 4.646872 19 H 4.859785 3.295407 2.786799 5.224825 3.405955 20 H 4.859173 2.786151 3.294347 5.224348 2.220511 21 H 4.310573 3.035822 3.991103 4.290359 2.667850 22 H 5.719811 4.071104 4.427789 5.765006 3.712273 23 H 5.719950 4.428272 4.071418 5.764998 4.507943 6 7 8 9 10 6 H 0.000000 7 H 3.877387 0.000000 8 O 2.065280 2.080843 0.000000 9 O 3.322731 2.080845 2.334761 0.000000 10 C 3.911940 4.393339 3.490770 2.962386 0.000000 11 C 3.326433 4.393361 2.962313 3.490982 1.460835 12 C 2.597859 4.905340 3.066760 4.001702 2.437261 13 C 2.745576 5.672216 3.920507 4.356241 2.917037 14 C 3.466385 5.672004 4.355787 3.920475 2.500779 15 C 3.867611 4.905200 4.001316 3.066711 1.343947 16 H 4.738699 4.328642 3.892826 3.069653 1.087587 17 H 3.915652 4.328586 3.069610 3.892941 2.183857 18 H 2.668175 5.215181 3.215730 4.688938 3.437782 19 H 2.220807 5.720055 3.902291 4.537945 3.780111 20 H 3.404640 5.719419 4.537010 3.901923 3.306526 21 H 4.646210 5.215008 4.688521 3.215553 2.129064 22 H 4.507244 6.724828 5.428269 4.920187 3.115858 23 H 3.712522 6.725000 4.920296 5.428595 3.605182 11 12 13 14 15 11 C 0.000000 12 C 1.343945 0.000000 13 C 2.500759 1.501743 0.000000 14 C 2.917073 2.573781 1.543888 0.000000 15 C 2.437265 2.829929 2.573773 1.501745 0.000000 16 H 2.183858 3.388454 4.002862 3.497543 2.129330 17 H 1.087586 2.129332 3.497529 4.002898 3.388450 18 H 2.129068 1.088412 2.198020 3.539895 3.911256 19 H 3.306620 2.155181 1.107256 2.184460 3.338415 20 H 3.779925 3.338210 2.184465 1.107257 2.155182 21 H 3.437782 3.911266 3.539910 2.198017 1.088414 22 H 3.605509 3.292680 2.171909 1.113349 2.113408 23 H 3.115661 2.113391 1.113352 2.171910 3.292435 16 17 18 19 20 16 H 0.000000 17 H 2.455028 0.000000 18 H 4.296274 2.492852 0.000000 19 H 4.849084 4.227803 2.482730 0.000000 20 H 4.227730 4.848852 4.197278 2.296708 0.000000 21 H 2.492838 4.296258 4.987164 4.197554 2.482847 22 H 4.020692 4.658016 4.216776 2.877784 1.763209 23 H 4.657629 4.020528 2.558678 1.763217 2.878015 21 22 23 21 H 0.000000 22 H 2.558530 0.000000 23 H 4.216528 2.252522 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): 1.8504629 0.9995722 0.9327905 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 376.1720688034 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.433526962375E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.001033275 -0.000000712 0.000662492 2 6 0.006817184 -0.000035503 -0.005613043 3 6 0.006816452 0.000037111 -0.005612368 4 1 -0.000116145 0.000000044 0.000013947 5 1 0.000544904 0.000006214 -0.000430096 6 1 0.000544973 -0.000006083 -0.000430197 7 1 0.000142787 -0.000000193 0.000254311 8 8 0.002967391 0.000053417 -0.001100673 9 8 0.002968760 -0.000054246 -0.001101957 10 6 -0.000888319 0.000111345 0.000431070 11 6 -0.000887319 -0.000110801 0.000430084 12 6 -0.006896684 -0.000761145 0.004764386 13 6 -0.002164452 -0.000013965 0.001058103 14 6 -0.002166142 0.000013502 0.001060489 15 6 -0.006900339 0.000761196 0.004767077 16 1 0.000039906 -0.000010100 -0.000037459 17 1 0.000039977 0.000010120 -0.000037556 18 1 -0.001071212 -0.000101336 0.000731593 19 1 0.000374058 0.000054955 0.000219353 20 1 0.000373849 -0.000055040 0.000219824 21 1 -0.001071675 0.000101274 0.000731824 22 1 -0.000250626 0.000010914 -0.000490495 23 1 -0.000250602 -0.000010970 -0.000490711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006900339 RMS 0.002214262 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003373910 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86725 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392069 -0.000419 0.338715 2 6 0 0.799395 0.673417 -1.159814 3 6 0 0.799120 -0.672576 -1.160281 4 1 0 2.194940 -0.000766 1.417797 5 1 0 0.285125 1.451705 -1.678716 6 1 0 0.284497 -1.450291 -1.679691 7 1 0 3.446198 -0.000514 0.032745 8 8 0 1.746239 -1.167401 -0.248582 9 8 0 1.746688 1.167230 -0.247745 10 6 0 -0.652612 0.730138 1.446040 11 6 0 -0.652809 -0.731018 1.445605 12 6 0 -1.249233 -1.416391 0.455842 13 6 0 -2.150768 -0.771545 -0.557117 14 6 0 -2.150340 0.772292 -0.556845 15 6 0 -1.248753 1.416265 0.456628 16 1 0 -0.077606 1.226590 2.224396 17 1 0 -0.077859 -1.228087 2.223609 18 1 0 -1.151776 -2.496788 0.366607 19 1 0 -1.918152 -1.146827 -1.572790 20 1 0 -1.917191 1.147810 -1.572310 21 1 0 -1.150983 2.496690 0.368055 22 1 0 -3.184024 1.127424 -0.345906 23 1 0 -3.184581 -1.126179 -0.345963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288286 0.000000 3 C 2.288290 1.345994 0.000000 4 H 1.096940 3.007681 3.007678 0.000000 5 H 3.258513 1.067457 2.246227 3.917328 0.000000 6 H 3.258519 2.246226 1.067457 3.917313 2.901997 7 H 1.097636 2.980259 2.980268 1.866551 3.876909 8 O 1.457347 2.261740 1.404664 2.083071 3.322628 9 O 1.457346 1.404665 2.261746 2.083069 2.065132 10 C 3.321139 2.983625 3.296671 2.939996 3.341274 11 C 3.321183 3.296899 2.983648 2.940019 3.924969 12 C 3.908679 3.342831 2.713091 3.845995 3.890574 13 C 4.694093 3.339853 3.012547 4.835242 3.483446 14 C 4.693888 3.012355 3.339325 4.835110 2.766168 15 C 3.908514 2.712861 3.342370 3.845887 2.629397 16 H 3.340754 3.539492 3.978884 2.705822 3.926389 17 H 3.340739 3.979051 3.539547 2.705784 4.747756 18 H 4.334913 4.023336 3.076545 4.305303 4.673182 19 H 4.852433 3.296801 2.789022 5.212925 3.408521 20 H 4.851821 2.788376 3.295742 5.212446 2.225729 21 H 4.334701 3.076147 4.022805 4.305165 2.709921 22 H 5.730057 4.090990 4.446194 5.772064 3.730487 23 H 5.730196 4.446680 4.091301 5.772058 4.523337 6 7 8 9 10 6 H 0.000000 7 H 3.876937 0.000000 8 O 2.065136 2.081016 0.000000 9 O 3.322633 2.081018 2.334631 0.000000 10 C 3.924619 4.396760 3.496696 2.969276 0.000000 11 C 3.341163 4.396779 2.969197 3.496908 1.461156 12 C 2.629445 4.922478 3.087242 4.018168 2.438038 13 C 2.766113 5.680532 3.929193 4.364025 2.917560 14 C 3.482685 5.680324 4.363573 3.929166 2.501302 15 C 3.889969 4.922347 4.017789 3.087204 1.343537 16 H 4.747494 4.327391 3.895282 3.072955 1.087628 17 H 3.926375 4.327331 3.072905 3.895395 2.183941 18 H 2.710234 5.242538 3.247187 4.712064 3.439097 19 H 2.226023 5.715594 3.896372 4.532290 3.773317 20 H 3.407212 5.714962 4.531355 3.896005 3.299098 21 H 4.672529 5.242378 4.711656 3.247025 2.128646 22 H 4.522636 6.736131 5.439043 4.931850 3.126812 23 H 3.730735 6.736302 4.931955 5.439374 3.614976 11 12 13 14 15 11 C 0.000000 12 C 1.343536 0.000000 13 C 2.501284 1.501559 0.000000 14 C 2.917593 2.574463 1.543837 0.000000 15 C 2.438042 2.832656 2.574455 1.501561 0.000000 16 H 2.183942 3.389076 4.003418 3.498273 2.128982 17 H 1.087628 2.128984 3.498259 4.003451 3.389073 18 H 2.128650 1.088448 2.197207 3.540732 3.915290 19 H 3.299197 2.153014 1.107492 2.183821 3.337075 20 H 3.773125 3.336869 2.183826 1.107494 2.153013 21 H 3.439098 3.915298 3.540745 2.197203 1.088450 22 H 3.615297 3.295028 2.172167 1.113156 2.114891 23 H 3.126618 2.114873 1.113159 2.172169 3.294784 16 17 18 19 20 16 H 0.000000 17 H 2.454677 0.000000 18 H 4.297530 2.492259 0.000000 19 H 4.841419 4.219707 2.484148 0.000000 20 H 4.219627 4.841181 4.198614 2.294637 0.000000 21 H 2.492247 4.297516 4.993479 4.198886 2.484264 22 H 4.033128 4.668951 4.215759 2.877481 1.763335 23 H 4.668571 4.032965 2.553160 1.763342 2.877713 21 22 23 21 H 0.000000 22 H 2.553016 0.000000 23 H 4.215510 2.253602 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): 1.8447609 0.9925232 0.9276816 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 375.6863047224 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.447509585701E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=5.80D-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 0.000940996 -0.000000644 0.000630267 2 6 0.006130253 -0.000023752 -0.004908041 3 6 0.006129795 0.000025122 -0.004907704 4 1 -0.000131614 0.000000047 0.000007714 5 1 0.000516173 0.000004054 -0.000405920 6 1 0.000516239 -0.000003928 -0.000406019 7 1 0.000134121 -0.000000185 0.000259938 8 8 0.002943282 0.000047772 -0.001204884 9 8 0.002944624 -0.000048403 -0.001206048 10 6 -0.000978449 0.000084897 0.000449976 11 6 -0.000977484 -0.000084349 0.000449076 12 6 -0.006149062 -0.000561047 0.004201395 13 6 -0.002075952 -0.000010872 0.001000189 14 6 -0.002077446 0.000010416 0.001002303 15 6 -0.006152193 0.000561045 0.004203625 16 1 0.000008950 -0.000006432 -0.000022838 17 1 0.000009035 0.000006461 -0.000022939 18 1 -0.000951583 -0.000068349 0.000650277 19 1 0.000308919 0.000047840 0.000208261 20 1 0.000308708 -0.000047915 0.000208666 21 1 -0.000952008 0.000068282 0.000650477 22 1 -0.000222663 0.000010865 -0.000418772 23 1 -0.000222640 -0.000010924 -0.000418998 ------------------------------------------------------------------- Cartesian Forces: Max 0.006152193 RMS 0.001992005 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606116 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12510 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394173 -0.000420 0.340159 2 6 0 0.812970 0.673348 -1.170589 3 6 0 0.812694 -0.672504 -1.171055 4 1 0 2.191054 -0.000765 1.418119 5 1 0 0.298930 1.451734 -1.689458 6 1 0 0.298305 -1.450317 -1.690435 7 1 0 3.449999 -0.000519 0.039995 8 8 0 1.751390 -1.167341 -0.250754 9 8 0 1.751841 1.167169 -0.249919 10 6 0 -0.654963 0.730262 1.447186 11 6 0 -0.655157 -0.731141 1.446749 12 6 0 -1.262829 -1.417499 0.465023 13 6 0 -2.155476 -0.771514 -0.554810 14 6 0 -2.155052 0.772260 -0.554533 15 6 0 -1.262356 1.417373 0.465813 16 1 0 -0.077661 1.226472 2.224042 17 1 0 -0.077912 -1.227969 2.223252 18 1 0 -1.176551 -2.499487 0.383428 19 1 0 -1.910193 -1.145851 -1.568094 20 1 0 -1.909238 1.146832 -1.567603 21 1 0 -1.175769 2.499388 0.384882 22 1 0 -3.190855 1.127995 -0.356421 23 1 0 -3.191411 -1.126751 -0.356484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288346 0.000000 3 C 2.288349 1.345852 0.000000 4 H 1.096930 3.009144 3.009141 0.000000 5 H 3.258549 1.067402 2.246126 3.917514 0.000000 6 H 3.258555 2.246124 1.067401 3.917500 2.902051 7 H 1.097665 2.978848 2.978856 1.866593 3.876762 8 O 1.457413 2.261606 1.404623 2.083108 3.322508 9 O 1.457411 1.404624 2.261611 2.083105 2.064994 10 C 3.325152 3.001801 3.313149 2.938546 3.356928 11 C 3.325193 3.313374 3.001820 2.938568 3.938403 12 C 3.923948 3.369838 2.745827 3.852899 3.913231 13 C 4.700517 3.358345 3.033083 4.835165 3.500624 14 C 4.700314 3.032897 3.357821 4.835034 2.787789 15 C 3.923790 2.745607 3.369385 3.852796 2.661576 16 H 3.341294 3.552842 3.990680 2.702349 3.938025 17 H 3.341274 3.990843 3.552892 2.702308 4.757322 18 H 4.358586 4.054633 3.116309 4.319138 4.699580 19 H 4.845720 3.298956 2.792098 5.200857 3.412096 20 H 4.845110 2.791455 3.297900 5.200375 2.232447 21 H 4.358385 3.115925 4.054112 4.319008 2.752308 22 H 5.740303 4.110983 4.464731 5.778237 3.749719 23 H 5.740443 4.465220 4.111293 5.778234 4.539591 6 7 8 9 10 6 H 0.000000 7 H 3.876787 0.000000 8 O 2.064998 2.081173 0.000000 9 O 3.322512 2.081175 2.334510 0.000000 10 C 3.938059 4.400561 3.503488 2.977206 0.000000 11 C 3.356818 4.400576 2.977122 3.503698 1.461403 12 C 2.661619 4.939557 3.108123 4.034834 2.438652 13 C 2.787733 5.689427 3.938620 4.372479 2.918023 14 C 3.499869 5.689222 4.372027 3.938598 2.501781 15 C 3.912635 4.939436 4.034461 3.108095 1.343183 16 H 4.757066 4.326657 3.898767 3.077511 1.087661 17 H 3.938010 4.326592 3.077454 3.898878 2.184018 18 H 2.752611 5.269511 3.278664 4.735079 3.440191 19 H 2.232740 5.712214 3.891405 4.527487 3.766605 20 H 3.410794 5.711585 4.526553 3.891041 3.291761 21 H 4.698936 5.269365 4.734679 3.278517 2.128270 22 H 4.538889 6.747713 5.450276 4.943998 3.137186 23 H 3.749965 6.747883 4.944099 5.450611 3.624265 11 12 13 14 15 11 C 0.000000 12 C 1.343182 0.000000 13 C 2.501765 1.501391 0.000000 14 C 2.918053 2.574996 1.543775 0.000000 15 C 2.438656 2.834873 2.574988 1.501394 0.000000 16 H 2.184018 3.389595 4.003908 3.498905 2.128688 17 H 1.087661 2.128689 3.498893 4.003938 3.389592 18 H 2.128274 1.088485 2.196469 3.541408 3.918666 19 H 3.291866 2.150916 1.107717 2.183212 3.335654 20 H 3.766407 3.335447 2.183217 1.107718 2.150914 21 H 3.440191 3.918674 3.541419 2.196466 1.088486 22 H 3.624579 3.297210 2.172441 1.112961 2.116345 23 H 3.136996 2.116327 1.112964 2.172443 3.296968 16 17 18 19 20 16 H 0.000000 17 H 2.454441 0.000000 18 H 4.298626 2.491730 0.000000 19 H 4.833879 4.211686 2.485760 0.000000 20 H 4.211601 4.833634 4.199881 2.292683 0.000000 21 H 2.491718 4.298614 4.998875 4.200150 2.485877 22 H 4.044806 4.679283 4.214667 2.877259 1.763479 23 H 4.678912 4.044646 2.547850 1.763486 2.877492 21 22 23 21 H 0.000000 22 H 2.547709 0.000000 23 H 4.214418 2.254746 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): 1.8392932 0.9853191 0.9224298 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 375.1955197955 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.460047398726E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=2.70D-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 0.000854807 -0.000000580 0.000597412 2 6 0.005502196 -0.000015761 -0.004284162 3 6 0.005501922 0.000016927 -0.004284036 4 1 -0.000143582 0.000000045 0.000001227 5 1 0.000483513 0.000002490 -0.000377185 6 1 0.000483576 -0.000002374 -0.000377281 7 1 0.000124611 -0.000000174 0.000262867 8 8 0.002903466 0.000040287 -0.001279609 9 8 0.002904747 -0.000040758 -0.001280631 10 6 -0.001063106 0.000065261 0.000471055 11 6 -0.001062201 -0.000064723 0.000470242 12 6 -0.005457363 -0.000407524 0.003684271 13 6 -0.001982052 -0.000009374 0.000948457 14 6 -0.001983369 0.000008933 0.000950315 15 6 -0.005460074 0.000407483 0.003686131 16 1 -0.000017187 -0.000004114 -0.000009722 17 1 -0.000017093 0.000004148 -0.000009821 18 1 -0.000836318 -0.000042374 0.000571207 19 1 0.000248713 0.000041293 0.000195553 20 1 0.000248505 -0.000041356 0.000195900 21 1 -0.000836705 0.000042305 0.000571377 22 1 -0.000198515 0.000010135 -0.000351671 23 1 -0.000198490 -0.000010194 -0.000351894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502196 RMS 0.001791271 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791872 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38294 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396306 -0.000422 0.341684 2 6 0 0.826569 0.673295 -1.181091 3 6 0 0.826292 -0.672447 -1.181557 4 1 0 2.186387 -0.000764 1.418344 5 1 0 0.313294 1.451733 -1.700542 6 1 0 0.312671 -1.450312 -1.701523 7 1 0 3.454006 -0.000525 0.048124 8 8 0 1.757046 -1.167288 -0.253301 9 8 0 1.757499 1.167116 -0.252467 10 6 0 -0.657798 0.730357 1.448521 11 6 0 -0.657990 -0.731235 1.448082 12 6 0 -1.276277 -1.418388 0.473986 13 6 0 -2.160491 -0.771481 -0.552363 14 6 0 -2.160070 0.772226 -0.552081 15 6 0 -1.275811 1.418262 0.474781 16 1 0 -0.078481 1.226393 2.224022 17 1 0 -0.078728 -1.227889 2.223229 18 1 0 -1.200755 -2.501749 0.399833 19 1 0 -1.903095 -1.144934 -1.563197 20 1 0 -1.902145 1.145914 -1.562695 21 1 0 -1.199985 2.501648 0.401293 22 1 0 -3.197715 1.128579 -0.366188 23 1 0 -3.198272 -1.127337 -0.366258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288409 0.000000 3 C 2.288411 1.345742 0.000000 4 H 1.096933 3.010070 3.010067 0.000000 5 H 3.258586 1.067355 2.246031 3.917355 0.000000 6 H 3.258591 2.246029 1.067354 3.917342 2.902046 7 H 1.097683 2.977991 2.977999 1.866645 3.876978 8 O 1.457476 2.261488 1.404575 2.083148 3.322379 9 O 1.457475 1.404576 2.261492 2.083146 2.064862 10 C 3.329666 3.020176 3.329819 2.936807 3.373426 11 C 3.329704 3.330040 3.020191 2.936827 3.952541 12 C 3.939035 3.396524 2.778138 3.858952 3.936103 13 C 4.707255 3.377158 3.053943 4.834567 3.518608 14 C 4.707055 3.053760 3.376637 4.834436 2.810378 15 C 3.938886 2.777928 3.396080 3.858855 2.694143 16 H 3.342580 3.566486 4.002771 2.699011 3.950502 17 H 3.342556 4.002931 3.566531 2.698967 4.767602 18 H 4.381652 4.085373 3.155323 4.331862 4.725880 19 H 4.839765 3.301973 2.796148 5.188696 3.416713 20 H 4.839156 2.795509 3.300921 5.188213 2.240692 21 H 4.381463 3.154954 4.084862 4.331740 2.794646 22 H 5.750548 4.131127 4.483432 5.783470 3.769896 23 H 5.750689 4.483923 4.131435 5.783469 4.556645 6 7 8 9 10 6 H 0.000000 7 H 3.877001 0.000000 8 O 2.064866 2.081314 0.000000 9 O 3.322382 2.081316 2.334404 0.000000 10 C 3.952202 4.404797 3.511228 2.986265 0.000000 11 C 3.373317 4.404808 2.986175 3.511437 1.461592 12 C 2.694181 4.956539 3.129384 4.051711 2.439127 13 C 2.810321 5.698906 3.948822 4.381636 2.918414 14 C 3.517860 5.698705 4.381185 3.948804 2.502196 15 C 3.935516 4.956426 4.051345 3.129366 1.342879 16 H 4.767353 4.326468 3.903331 3.083396 1.087686 17 H 3.950486 4.326398 3.083332 3.903441 2.184083 18 H 2.794937 5.295907 3.309979 4.757871 3.441084 19 H 2.240983 5.710040 3.887539 4.523664 3.760043 20 H 3.415417 5.709415 4.522732 3.887177 3.284587 21 H 4.725246 5.295775 4.757480 3.309847 2.127940 22 H 4.555942 6.759581 5.461997 4.956669 3.146892 23 H 3.770140 6.759750 4.956766 5.462337 3.632968 11 12 13 14 15 11 C 0.000000 12 C 1.342878 0.000000 13 C 2.502181 1.501238 0.000000 14 C 2.918440 2.575402 1.543707 0.000000 15 C 2.439130 2.836650 2.575394 1.501240 0.000000 16 H 2.184083 3.390016 4.004320 3.499433 2.128440 17 H 1.087686 2.128442 3.499422 4.004346 3.390014 18 H 2.127943 1.088519 2.195814 3.541940 3.921446 19 H 3.284697 2.148904 1.107928 2.182635 3.334188 20 H 3.759839 3.333981 2.182640 1.107930 2.148901 21 H 3.441084 3.921453 3.541949 2.195811 1.088520 22 H 3.633276 3.299221 2.172722 1.112768 2.117749 23 H 3.146706 2.117731 1.112770 2.172725 3.298981 16 17 18 19 20 16 H 0.000000 17 H 2.454282 0.000000 18 H 4.299559 2.491272 0.000000 19 H 4.826534 4.203833 2.487511 0.000000 20 H 4.203743 4.826283 4.201061 2.290849 0.000000 21 H 2.491263 4.299548 5.003398 4.201327 2.487628 22 H 4.055660 4.688934 4.213540 2.877105 1.763641 23 H 4.688570 4.055503 2.542828 1.763648 2.877338 21 22 23 21 H 0.000000 22 H 2.542690 0.000000 23 H 4.213291 2.255916 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): 1.8340427 0.9779620 0.9170282 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 374.6992485539 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 0.000104 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) = -0.471272282049E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=3.07D-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 0.000775725 -0.000000521 0.000562946 2 6 0.004931518 -0.000010383 -0.003735835 3 6 0.004931347 0.000011372 -0.003735820 4 1 -0.000151823 0.000000047 -0.000005545 5 1 0.000448677 0.000001342 -0.000346038 6 1 0.000448732 -0.000001235 -0.000346126 7 1 0.000114328 -0.000000167 0.000262865 8 8 0.002847195 0.000032660 -0.001326154 9 8 0.002848378 -0.000033005 -0.001327015 10 6 -0.001138107 0.000050409 0.000494014 11 6 -0.001137265 -0.000049892 0.000493284 12 6 -0.004821287 -0.000291733 0.003212025 13 6 -0.001885439 -0.000008685 0.000901366 14 6 -0.001886604 0.000008268 0.000902977 15 6 -0.004823647 0.000291667 0.003213592 16 1 -0.000039152 -0.000002722 0.000002141 17 1 -0.000039056 0.000002757 0.000002049 18 1 -0.000727513 -0.000022904 0.000495893 19 1 0.000193974 0.000035351 0.000181524 20 1 0.000193778 -0.000035404 0.000181816 21 1 -0.000727863 0.000022835 0.000496039 22 1 -0.000177963 0.000009082 -0.000289895 23 1 -0.000177934 -0.000009143 -0.000290105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931518 RMS 0.001610830 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914868 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64078 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398470 -0.000423 0.343283 2 6 0 0.840187 0.673253 -1.191330 3 6 0 0.839911 -0.672403 -1.191796 4 1 0 2.180935 -0.000762 1.418448 5 1 0 0.328121 1.451711 -1.711861 6 1 0 0.327499 -1.450287 -1.712845 7 1 0 3.458208 -0.000530 0.057139 8 8 0 1.763224 -1.167246 -0.256223 9 8 0 1.763679 1.167073 -0.255391 10 6 0 -0.661171 0.730428 1.450076 11 6 0 -0.661361 -0.731305 1.449635 12 6 0 -1.289530 -1.419090 0.482694 13 6 0 -2.165818 -0.771447 -0.549763 14 6 0 -2.165401 0.772191 -0.549477 15 6 0 -1.289071 1.418964 0.483493 16 1 0 -0.080107 1.226337 2.224378 17 1 0 -0.080351 -1.227832 2.223582 18 1 0 -1.224190 -2.503608 0.415662 19 1 0 -1.896971 -1.144079 -1.558132 20 1 0 -1.896028 1.145057 -1.557621 21 1 0 -1.223430 2.503505 0.417127 22 1 0 -3.204628 1.129161 -0.375092 23 1 0 -3.205184 -1.127921 -0.375168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288476 0.000000 3 C 2.288478 1.345656 0.000000 4 H 1.096950 3.010455 3.010452 0.000000 5 H 3.258628 1.067315 2.245942 3.916814 0.000000 6 H 3.258633 2.245941 1.067315 3.916802 2.901999 7 H 1.097690 2.977699 2.977706 1.866705 3.877603 8 O 1.457539 2.261384 1.404519 2.083192 3.322249 9 O 1.457538 1.404520 2.261388 2.083189 2.064740 10 C 3.334747 3.038811 3.346740 2.934827 3.390692 11 C 3.334781 3.346958 3.038823 2.934844 3.967328 12 C 3.953909 3.422858 2.809979 3.864120 3.959087 13 C 4.714312 3.396297 3.075130 4.833433 3.537321 14 C 4.714114 3.074951 3.395780 4.833303 2.833820 15 C 3.953767 2.809779 3.422422 3.864027 2.726896 16 H 3.344668 3.580489 4.015208 2.695850 3.963763 17 H 3.344638 4.015362 3.580529 2.695803 4.778547 18 H 4.403957 4.115401 3.193391 4.343350 4.751902 19 H 4.834681 3.305945 2.801286 5.176536 3.422396 20 H 4.834074 2.800650 3.304898 5.176052 2.250482 21 H 4.403779 3.193035 4.114900 4.343237 2.836578 22 H 5.760793 4.151461 4.502326 5.787729 3.790951 23 H 5.760934 4.502819 4.151767 5.787730 4.574440 6 7 8 9 10 6 H 0.000000 7 H 3.877625 0.000000 8 O 2.064743 2.081440 0.000000 9 O 3.322252 2.081442 2.334319 0.000000 10 C 3.966996 4.409519 3.519988 2.996528 0.000000 11 C 3.390584 4.409527 2.996432 3.520195 1.461733 12 C 2.726930 4.973372 3.150989 4.068796 2.439486 13 C 2.833764 5.708968 3.959823 4.391522 2.918723 14 C 3.536578 5.708770 4.391071 3.959809 2.502531 15 C 3.958510 4.973268 4.068435 3.150981 1.342618 16 H 4.778303 4.326870 3.909027 3.090682 1.087706 17 H 3.963746 4.326794 3.090610 3.909133 2.184135 18 H 2.836858 5.321540 3.340948 4.780332 3.441800 19 H 2.250771 5.709181 3.884911 4.520942 3.753704 20 H 3.421108 5.708560 4.520012 3.884552 3.277656 21 H 4.751277 5.321421 4.779949 3.340832 2.127656 22 H 4.573736 6.771736 5.474228 4.969894 3.155852 23 H 3.791194 6.771904 4.969987 5.474573 3.641013 11 12 13 14 15 11 C 0.000000 12 C 1.342617 0.000000 13 C 2.502518 1.501096 0.000000 14 C 2.918747 2.575702 1.543638 0.000000 15 C 2.439489 2.838055 2.575695 1.501098 0.000000 16 H 2.184135 3.390347 4.004646 3.499852 2.128234 17 H 1.087706 2.128235 3.499843 4.004669 3.390345 18 H 2.127659 1.088550 2.195243 3.542347 3.923694 19 H 3.277770 2.146995 1.108125 2.182093 3.332711 20 H 3.753495 3.332503 2.182098 1.108127 2.146990 21 H 3.441801 3.923700 3.542355 2.195240 1.088551 22 H 3.641315 3.301058 2.173004 1.112579 2.119083 23 H 3.155669 2.119065 1.112582 2.173007 3.300820 16 17 18 19 20 16 H 0.000000 17 H 2.454169 0.000000 18 H 4.300333 2.490892 0.000000 19 H 4.819465 4.196246 2.489341 0.000000 20 H 4.196152 4.819209 4.202138 2.289136 0.000000 21 H 2.490884 4.300324 5.007113 4.202401 2.489457 22 H 4.065626 4.697832 4.212415 2.877007 1.763820 23 H 4.697476 4.065472 2.538161 1.763827 2.877240 21 22 23 21 H 0.000000 22 H 2.538026 0.000000 23 H 4.212165 2.257083 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): 1.8289927 0.9704574 0.9114739 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 374.1971704104 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.481312706734E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.80D-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 0.000704449 -0.000000472 0.000526008 2 6 0.004415783 -0.000006799 -0.003256650 3 6 0.004415670 0.000007644 -0.003256701 4 1 -0.000156233 0.000000048 -0.000012584 5 1 0.000413015 0.000000488 -0.000314121 6 1 0.000413060 -0.000000390 -0.000314194 7 1 0.000103397 -0.000000156 0.000259771 8 8 0.002774160 0.000025933 -0.001346300 9 8 0.002775223 -0.000026179 -0.001347014 10 6 -0.001199982 0.000038883 0.000517934 11 6 -0.001199201 -0.000038402 0.000517287 12 6 -0.004240564 -0.000205792 0.002783871 13 6 -0.001787781 -0.000008237 0.000857104 14 6 -0.001788810 0.000007849 0.000858487 15 6 -0.004242631 0.000205717 0.002785201 16 1 -0.000057340 -0.000001932 0.000012835 17 1 -0.000057247 0.000001969 0.000012750 18 1 -0.000626651 -0.000009196 0.000425490 19 1 0.000145078 0.000029992 0.000166531 20 1 0.000144901 -0.000030035 0.000166775 21 1 -0.000626966 0.000009129 0.000425617 22 1 -0.000160681 0.000007935 -0.000233954 23 1 -0.000160648 -0.000007996 -0.000234143 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415783 RMS 0.001449259 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964830 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89861 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400668 -0.000425 0.344945 2 6 0 0.853819 0.673221 -1.201314 3 6 0 0.853542 -0.672368 -1.201780 4 1 0 2.174723 -0.000761 1.418405 5 1 0 0.343316 1.451675 -1.723314 6 1 0 0.342695 -1.450248 -1.724300 7 1 0 3.462587 -0.000536 0.067015 8 8 0 1.769928 -1.167214 -0.259514 9 8 0 1.770386 1.167040 -0.258683 10 6 0 -0.665125 0.730481 1.451883 11 6 0 -0.665312 -0.731357 1.451440 12 6 0 -1.302538 -1.419636 0.491109 13 6 0 -2.171462 -0.771414 -0.547001 14 6 0 -2.171048 0.772157 -0.546711 15 6 0 -1.302084 1.419510 0.491911 16 1 0 -0.082578 1.226293 2.225153 17 1 0 -0.082818 -1.227786 2.224353 18 1 0 -1.246669 -2.505101 0.430766 19 1 0 -1.891925 -1.143284 -1.552941 20 1 0 -1.890988 1.144260 -1.552421 21 1 0 -1.245921 2.504997 0.432236 22 1 0 -3.211615 1.129729 -0.383027 23 1 0 -3.212170 -1.128491 -0.383110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288549 0.000000 3 C 2.288551 1.345589 0.000000 4 H 1.096981 3.010309 3.010306 0.000000 5 H 3.258679 1.067281 2.245860 3.915867 0.000000 6 H 3.258683 2.245859 1.067281 3.915856 2.901923 7 H 1.097687 2.977965 2.977971 1.866775 3.878665 8 O 1.457601 2.261292 1.404458 2.083238 3.322125 9 O 1.457600 1.404459 2.261296 2.083236 2.064628 10 C 3.340453 3.057764 3.363965 2.932673 3.408658 11 C 3.340483 3.364179 3.057773 2.932688 3.982715 12 C 3.968534 3.448800 2.841296 3.868388 3.982076 13 C 4.721692 3.415761 3.096643 4.831775 3.556676 14 C 4.721496 3.096468 3.415247 4.831646 2.858000 15 C 3.968399 2.841105 3.448372 3.868300 2.759637 16 H 3.347616 3.594913 4.028040 2.692937 3.977759 17 H 3.347581 4.028190 3.594948 2.692886 4.790113 18 H 4.425363 4.144570 3.230326 4.353513 4.777467 19 H 4.830576 3.310958 2.807609 5.164483 3.429160 20 H 4.829971 2.806977 3.309915 5.163999 2.261819 21 H 4.425197 3.229984 4.144080 4.353407 2.877769 22 H 5.771041 4.172019 4.521439 5.791010 3.812814 23 H 5.771182 4.521934 4.172323 5.791014 4.592917 6 7 8 9 10 6 H 0.000000 7 H 3.878685 0.000000 8 O 2.064631 2.081550 0.000000 9 O 3.322127 2.081552 2.334254 0.000000 10 C 3.982389 4.414776 3.529817 3.008045 0.000000 11 C 3.408549 4.414780 3.007944 3.530022 1.461838 12 C 2.759668 4.990001 3.172885 4.086067 2.439751 13 C 2.857943 5.719596 3.971632 4.402147 2.918952 14 C 3.555939 5.719402 4.401697 3.971624 2.502782 15 C 3.981508 4.989906 4.085711 3.172886 1.342394 16 H 4.789875 4.327917 3.915893 3.099424 1.087721 17 H 3.977740 4.327834 3.099344 3.915997 2.184171 18 H 2.878039 5.346237 3.371392 4.802352 3.442363 19 H 2.262105 5.709723 3.883645 4.519428 3.747666 20 H 3.427880 5.709107 4.518499 3.883290 3.271054 21 H 4.776852 5.346132 4.801978 3.371291 2.127419 22 H 4.592213 6.784173 5.486982 4.983692 3.164001 23 H 3.813054 6.784340 4.983781 5.487332 3.648344 11 12 13 14 15 11 C 0.000000 12 C 1.342394 0.000000 13 C 2.502770 1.500964 0.000000 14 C 2.918972 2.575915 1.543572 0.000000 15 C 2.439754 2.839146 2.575909 1.500966 0.000000 16 H 2.184171 3.390598 4.004886 3.500168 2.128063 17 H 1.087721 2.128064 3.500159 4.004906 3.390596 18 H 2.127421 1.088575 2.194753 3.542649 3.925478 19 H 3.271173 2.145202 1.108307 2.181587 3.331253 20 H 3.747453 3.331044 2.181592 1.108308 2.145196 21 H 3.442364 3.925483 3.542655 2.194751 1.088576 22 H 3.648639 3.302719 2.173282 1.112398 2.120329 23 H 3.163822 2.120311 1.112401 2.173284 3.302483 16 17 18 19 20 16 H 0.000000 17 H 2.454080 0.000000 18 H 4.300957 2.490589 0.000000 19 H 4.812757 4.189029 2.491184 0.000000 20 H 4.188931 4.812495 4.203096 2.287544 0.000000 21 H 2.490582 4.300949 5.010098 4.203357 2.491301 22 H 4.074653 4.705920 4.211326 2.876955 1.764015 23 H 4.705570 4.074501 2.533898 1.764021 2.877188 21 22 23 21 H 0.000000 22 H 2.533766 0.000000 23 H 4.211076 2.258221 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): 1.8241267 0.9628146 0.9057687 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 373.6891940791 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.490291640471E-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=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-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=9.65D-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 0.000641409 -0.000000424 0.000485991 2 6 0.003951828 -0.000004462 -0.002839854 3 6 0.003951746 0.000005185 -0.002839932 4 1 -0.000156837 0.000000050 -0.000019782 5 1 0.000377591 -0.000000150 -0.000282672 6 1 0.000377623 0.000000239 -0.000282730 7 1 0.000092017 -0.000000146 0.000253524 8 8 0.002684613 0.000020621 -0.001342268 9 8 0.002685556 -0.000020793 -0.001342844 10 6 -0.001246139 0.000029660 0.000541332 11 6 -0.001245416 -0.000029221 0.000540760 12 6 -0.003714720 -0.000143007 0.002399079 13 6 -0.001690008 -0.000007677 0.000814056 14 6 -0.001690913 0.000007319 0.000815227 15 6 -0.003716539 0.000142928 0.002400217 16 1 -0.000072018 -0.000001506 0.000022316 17 1 -0.000071929 0.000001541 0.000022239 18 1 -0.000534764 -0.000000352 0.000360882 19 1 0.000102264 0.000025171 0.000150943 20 1 0.000102109 -0.000025205 0.000151146 21 1 -0.000535046 0.000000289 0.000360995 22 1 -0.000146232 0.000006829 -0.000184230 23 1 -0.000146196 -0.000006889 -0.000184394 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951828 RMS 0.001304977 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943089 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15644 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402909 -0.000426 0.346647 2 6 0 0.867453 0.673196 -1.211050 3 6 0 0.867176 -0.672340 -1.211517 4 1 0 2.167807 -0.000759 1.418184 5 1 0 0.358784 1.451629 -1.734809 6 1 0 0.358164 -1.450198 -1.735798 7 1 0 3.467120 -0.000543 0.077689 8 8 0 1.777149 -1.167191 -0.263155 9 8 0 1.777609 1.167017 -0.262326 10 6 0 -0.669688 0.730519 1.453971 11 6 0 -0.669873 -0.731393 1.453526 12 6 0 -1.315248 -1.420053 0.499194 13 6 0 -2.177421 -0.771384 -0.544075 14 6 0 -2.177009 0.772126 -0.543781 15 6 0 -1.314801 1.419926 0.500000 16 1 0 -0.085920 1.226253 2.226385 17 1 0 -0.086157 -1.227745 2.225583 18 1 0 -1.268031 -2.506275 0.445013 19 1 0 -1.888039 -1.142550 -1.547671 20 1 0 -1.887108 1.143525 -1.547142 21 1 0 -1.267294 2.506169 0.446488 22 1 0 -3.218694 1.130273 -0.389910 23 1 0 -3.219248 -1.129037 -0.390000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288627 0.000000 3 C 2.288629 1.345536 0.000000 4 H 1.097026 3.009653 3.009650 0.000000 5 H 3.258738 1.067252 2.245784 3.914507 0.000000 6 H 3.258742 2.245782 1.067252 3.914497 2.901828 7 H 1.097672 2.978765 2.978771 1.866854 3.880169 8 O 1.457661 2.261211 1.404393 2.083286 3.322010 9 O 1.457660 1.404394 2.261214 2.083284 2.064528 10 C 3.346835 3.077081 3.381537 2.930431 3.427254 11 C 3.346862 3.381746 3.077086 2.930444 3.998650 12 C 3.982877 3.474307 2.872034 3.871771 4.004961 13 C 4.729396 3.435538 3.118470 4.829631 3.576586 14 C 4.729202 3.118299 3.435028 4.829502 2.882797 15 C 3.982749 2.871852 3.473888 3.871688 2.792179 16 H 3.351481 3.609814 4.041314 2.690359 3.992445 17 H 3.351441 4.041459 3.609844 2.690305 4.802262 18 H 4.445757 4.172753 3.265963 4.362300 4.802412 19 H 4.827538 3.317074 2.815191 5.152657 3.437004 20 H 4.826935 2.814564 3.316035 5.152172 2.274681 21 H 4.445602 3.265635 4.172274 4.362201 2.917918 22 H 5.781299 4.192826 4.540791 5.793344 3.835410 23 H 5.781441 4.541287 4.193127 5.793350 4.612012 6 7 8 9 10 6 H 0.000000 7 H 3.880186 0.000000 8 O 2.064531 2.081645 0.000000 9 O 3.322012 2.081647 2.334209 0.000000 10 C 3.998329 4.420610 3.540740 3.020840 0.000000 11 C 3.427146 4.420609 3.020733 3.540944 1.461913 12 C 2.792205 5.006369 3.195002 4.103488 2.439940 13 C 2.882739 5.730762 3.984244 4.413507 2.919102 14 C 3.575854 5.730571 4.413057 3.984240 2.502950 15 C 4.004401 5.006281 4.103138 3.195013 1.342204 16 H 4.802031 4.329667 3.923954 3.109652 1.087732 17 H 3.992423 4.329579 3.109564 3.924054 2.184192 18 H 2.918175 5.369849 3.401143 4.823830 3.442796 19 H 2.274965 5.711717 3.883837 4.519202 3.742007 20 H 3.435730 5.711105 4.518275 3.883485 3.264868 21 H 4.801805 5.369758 4.823464 3.401056 2.127225 22 H 4.611308 6.796875 5.500260 4.998067 3.171298 23 H 3.835648 6.797040 4.998152 5.500613 3.654918 11 12 13 14 15 11 C 0.000000 12 C 1.342204 0.000000 13 C 2.502940 1.500841 0.000000 14 C 2.919121 2.576059 1.543510 0.000000 15 C 2.439942 2.839979 2.576053 1.500842 0.000000 16 H 2.184191 3.390778 4.005045 3.500387 2.127925 17 H 1.087732 2.127925 3.500380 4.005062 3.390776 18 H 2.127227 1.088597 2.194341 3.542862 3.926865 19 H 3.264990 2.143538 1.108472 2.181120 3.329841 20 H 3.741789 3.329632 2.181124 1.108474 2.143531 21 H 3.442797 3.926869 3.542867 2.194339 1.088598 22 H 3.655208 3.304205 2.173549 1.112228 2.121473 23 H 3.171122 2.121454 1.112231 2.173552 3.303972 16 17 18 19 20 16 H 0.000000 17 H 2.453998 0.000000 18 H 4.301446 2.490360 0.000000 19 H 4.806492 4.182282 2.492979 0.000000 20 H 4.182180 4.806225 4.203924 2.286075 0.000000 21 H 2.490354 4.301439 5.012445 4.204182 2.493097 22 H 4.082706 4.713156 4.210304 2.876939 1.764223 23 H 4.712813 4.082557 2.530074 1.764229 2.877172 21 22 23 21 H 0.000000 22 H 2.529944 0.000000 23 H 4.210055 2.259310 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): 1.8194296 0.9550478 0.8999197 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 373.1755101241 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.498324651705E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-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 0.000586767 -0.000000377 0.000442679 2 6 0.003535995 -0.000002969 -0.002478599 3 6 0.003535920 0.000003592 -0.002478678 4 1 -0.000153798 0.000000049 -0.000026943 5 1 0.000343219 -0.000000625 -0.000252598 6 1 0.000343241 0.000000703 -0.000252646 7 1 0.000080468 -0.000000134 0.000244184 8 8 0.002579415 0.000016866 -0.001316714 9 8 0.002580238 -0.000016984 -0.001317165 10 6 -0.001274959 0.000022121 0.000562286 11 6 -0.001274296 -0.000021731 0.000561783 12 6 -0.003242937 -0.000097873 0.002056790 13 6 -0.001592489 -0.000006878 0.000770950 14 6 -0.001593270 0.000006553 0.000771924 15 6 -0.003244556 0.000097796 0.002057776 16 1 -0.000083390 -0.000001278 0.000030483 17 1 -0.000083305 0.000001311 0.000030414 18 1 -0.000452489 0.000004623 0.000302702 19 1 0.000065638 0.000020858 0.000135216 20 1 0.000065509 -0.000020886 0.000135385 21 1 -0.000452743 -0.000004680 0.000302803 22 1 -0.000134108 0.000005829 -0.000140949 23 1 -0.000134072 -0.000005885 -0.000141083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535995 RMS 0.001176293 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872449 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41427 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405204 -0.000428 0.348363 2 6 0 0.881076 0.673176 -1.220546 3 6 0 0.880798 -0.672319 -1.221013 4 1 0 2.160283 -0.000757 1.417757 5 1 0 0.374435 1.451576 -1.746267 6 1 0 0.373816 -1.450142 -1.747258 7 1 0 3.471783 -0.000549 0.089059 8 8 0 1.784862 -1.167177 -0.267119 9 8 0 1.785325 1.167003 -0.266292 10 6 0 -0.674874 0.730546 1.456363 11 6 0 -0.675056 -0.731419 1.455916 12 6 0 -1.327619 -1.420365 0.506920 13 6 0 -2.183684 -0.771357 -0.540991 14 6 0 -2.183276 0.772097 -0.540693 15 6 0 -1.327178 1.420238 0.507730 16 1 0 -0.090144 1.226212 2.228105 17 1 0 -0.090377 -1.227702 2.227300 18 1 0 -1.288153 -2.507177 0.458299 19 1 0 -1.885361 -1.141878 -1.542370 20 1 0 -1.884435 1.142852 -1.541833 21 1 0 -1.287427 2.507070 0.459780 22 1 0 -3.225880 1.130783 -0.395691 23 1 0 -3.226432 -1.129550 -0.395786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288708 0.000000 3 C 2.288709 1.345495 0.000000 4 H 1.097082 3.008521 3.008518 0.000000 5 H 3.258805 1.067227 2.245713 3.912745 0.000000 6 H 3.258809 2.245711 1.067227 3.912736 2.901719 7 H 1.097647 2.980056 2.980061 1.866941 3.882094 8 O 1.457720 2.261140 1.404326 2.083335 3.321905 9 O 1.457719 1.404326 2.261142 2.083333 2.064442 10 C 3.353933 3.096791 3.399484 2.928209 3.446414 11 C 3.353956 3.399689 3.096793 2.928220 4.015081 12 C 3.996914 3.499341 2.902143 3.874321 4.027640 13 C 4.737423 3.455608 3.140588 4.827066 3.596957 14 C 4.737231 3.140420 3.455101 4.826938 2.908089 15 C 3.996794 2.901969 3.498929 3.874243 2.824353 16 H 3.356313 3.625233 4.055067 2.688222 4.007775 17 H 3.356267 4.055207 3.625258 2.688164 4.814957 18 H 4.465060 4.199848 3.300173 4.369715 4.826596 19 H 4.825632 3.324329 2.824074 5.141181 3.445904 20 H 4.825031 2.823450 3.323294 5.140696 2.289017 21 H 4.464916 3.299858 4.199378 4.369624 2.956771 22 H 5.791576 4.213891 4.560388 5.794801 3.858656 23 H 5.791718 4.560885 4.214190 5.794809 4.631658 6 7 8 9 10 6 H 0.000000 7 H 3.882110 0.000000 8 O 2.064445 2.081726 0.000000 9 O 3.321907 2.081728 2.334180 0.000000 10 C 4.014765 4.427051 3.552752 3.034900 0.000000 11 C 3.446305 4.427047 3.034788 3.552954 1.461965 12 C 2.824374 5.022423 3.217263 4.121013 2.440069 13 C 2.908030 5.742422 3.997629 4.425577 2.919185 14 C 3.596230 5.742235 4.425127 3.997629 2.503045 15 C 4.027088 5.022344 4.120668 3.217284 1.342043 16 H 4.814732 4.332180 3.933206 3.121363 1.087741 17 H 4.007751 4.332085 3.121268 3.933303 2.184197 18 H 2.957016 5.392264 3.430052 4.844677 3.443122 19 H 2.289298 5.715171 3.885543 4.520314 3.736796 20 H 3.444636 5.714564 4.519389 3.885193 3.259173 21 H 4.825999 5.392185 4.844320 3.429980 2.127072 22 H 4.630952 6.809815 5.514045 5.013006 3.177723 23 H 3.858891 6.809978 5.013087 5.514402 3.660718 11 12 13 14 15 11 C 0.000000 12 C 1.342042 0.000000 13 C 2.503036 1.500726 0.000000 14 C 2.919201 2.576147 1.543455 0.000000 15 C 2.440071 2.840603 2.576142 1.500727 0.000000 16 H 2.184197 3.390898 4.005132 3.500524 2.127813 17 H 1.087741 2.127814 3.500517 4.005148 3.390897 18 H 2.127074 1.088614 2.193998 3.543003 3.927920 19 H 3.259299 2.142014 1.108622 2.180690 3.328501 20 H 3.736574 3.328290 2.180695 1.108623 2.142006 21 H 3.443123 3.927923 3.543007 2.193996 1.088615 22 H 3.661003 3.305520 2.173803 1.112072 2.122504 23 H 3.177550 2.122485 1.112074 2.173807 3.305288 16 17 18 19 20 16 H 0.000000 17 H 2.453914 0.000000 18 H 4.301817 2.490198 0.000000 19 H 4.800743 4.176092 2.494669 0.000000 20 H 4.175986 4.800472 4.204615 2.284730 0.000000 21 H 2.490193 4.301811 5.014247 4.204871 2.494787 22 H 4.089774 4.719525 4.209375 2.876951 1.764443 23 H 4.719186 4.089628 2.526705 1.764448 2.877184 21 22 23 21 H 0.000000 22 H 2.526577 0.000000 23 H 4.209125 2.260334 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): 1.8148877 0.9471757 0.8939388 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 372.6566054524 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.505518232656E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.000540409 -0.000000331 0.000396285 2 6 0.003164282 -0.000002039 -0.002166205 3 6 0.003164209 0.000002579 -0.002166277 4 1 -0.000147440 0.000000047 -0.000033786 5 1 0.000310511 -0.000000967 -0.000224515 6 1 0.000310523 0.000001037 -0.000224549 7 1 0.000069106 -0.000000122 0.000231962 8 8 0.002460046 0.000014568 -0.001272683 9 8 0.002460757 -0.000014649 -0.001273026 10 6 -0.001285813 0.000015910 0.000578730 11 6 -0.001285194 -0.000015570 0.000578284 12 6 -0.002823881 -0.000066002 0.001755872 13 6 -0.001495293 -0.000005845 0.000726972 14 6 -0.001495959 0.000005552 0.000727765 15 6 -0.002825324 0.000065929 0.001756733 16 1 -0.000091655 -0.000001151 0.000037217 17 1 -0.000091575 0.000001181 0.000037157 18 1 -0.000380098 0.000006744 0.000251320 19 1 0.000035162 0.000017040 0.000119816 20 1 0.000035062 -0.000017064 0.000119955 21 1 -0.000380327 -0.000006796 0.000251414 22 1 -0.000123770 0.000004956 -0.000104169 23 1 -0.000123736 -0.000005008 -0.000104272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164282 RMS 0.001061467 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797507 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.67210 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407568 -0.000429 0.350057 2 6 0 0.894673 0.673161 -1.229810 3 6 0 0.894395 -0.672301 -1.230277 4 1 0 2.152279 -0.000755 1.417092 5 1 0 0.390188 1.451518 -1.757621 6 1 0 0.389569 -1.450081 -1.758614 7 1 0 3.476547 -0.000556 0.100985 8 8 0 1.793029 -1.167169 -0.271370 9 8 0 1.793494 1.166994 -0.270543 10 6 0 -0.680678 0.730564 1.459074 11 6 0 -0.680857 -0.731435 1.458625 12 6 0 -1.339617 -1.420594 0.514269 13 6 0 -2.190235 -0.771333 -0.537759 14 6 0 -2.189830 0.772072 -0.537458 15 6 0 -1.339182 1.420466 0.515083 16 1 0 -0.095240 1.226166 2.230329 17 1 0 -0.095468 -1.227655 2.229520 18 1 0 -1.306959 -2.507854 0.470559 19 1 0 -1.883903 -1.141267 -1.537083 20 1 0 -1.882982 1.142240 -1.536539 21 1 0 -1.306245 2.507746 0.472045 22 1 0 -3.233179 1.131255 -0.400356 23 1 0 -3.233730 -1.130025 -0.400455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288789 0.000000 3 C 2.288790 1.345463 0.000000 4 H 1.097149 3.006962 3.006960 0.000000 5 H 3.258878 1.067207 2.245646 3.910609 0.000000 6 H 3.258881 2.245645 1.067207 3.910601 2.901600 7 H 1.097612 2.981774 2.981779 1.867036 3.884398 8 O 1.457776 2.261076 1.404258 2.083383 3.321811 9 O 1.457775 1.404259 2.261079 2.083381 2.064370 10 C 3.361775 3.116909 3.417820 2.926129 3.466072 11 C 3.361794 3.418021 3.116907 2.926137 4.031955 12 C 4.010639 3.523872 2.931585 3.876128 4.050029 13 C 4.745767 3.475940 3.162963 4.824175 3.617695 14 C 4.745578 3.162798 3.475436 4.824047 2.933758 15 C 4.010526 2.931420 3.523468 3.876053 2.856023 16 H 3.362143 3.641195 4.069318 2.686639 4.023701 17 H 3.362091 4.069453 3.641215 2.686576 4.828160 18 H 4.483237 4.225790 3.332875 4.375820 4.849920 19 H 4.824887 3.332725 2.834255 5.130174 3.455816 20 H 4.824288 2.833634 3.331693 5.129688 2.304741 21 H 4.483105 3.332574 4.225330 4.375737 2.994146 22 H 5.801884 4.235211 4.580225 5.795491 3.882464 23 H 5.802026 4.580723 4.235509 5.795500 4.651779 6 7 8 9 10 6 H 0.000000 7 H 3.884413 0.000000 8 O 2.064373 2.081794 0.000000 9 O 3.321813 2.081795 2.334163 0.000000 10 C 4.031644 4.434124 3.565817 3.050176 0.000000 11 C 3.465962 4.434115 3.050059 3.566016 1.461999 12 C 2.856038 5.038129 3.239587 4.138590 2.440151 13 C 2.933697 5.754521 4.011738 4.438312 2.919212 14 C 3.616972 5.754336 4.437862 4.011742 2.503079 15 C 4.049484 5.038058 4.138250 3.239617 1.341906 16 H 4.827940 4.335506 3.943616 3.134514 1.087747 17 H 4.023674 4.335404 3.134411 3.943709 2.184188 18 H 2.994379 5.413415 3.458009 4.864828 3.443362 19 H 2.305021 5.720045 3.888770 4.522770 3.732085 20 H 3.454553 5.719441 4.521845 3.888423 3.254030 21 H 4.849331 5.413350 4.864479 3.457952 2.126955 22 H 4.651072 6.822958 5.528306 5.028476 3.183284 23 H 3.882696 6.823119 5.028554 5.528667 3.665749 11 12 13 14 15 11 C 0.000000 12 C 1.341906 0.000000 13 C 2.503071 1.500618 0.000000 14 C 2.919226 2.576194 1.543405 0.000000 15 C 2.440153 2.841060 2.576189 1.500620 0.000000 16 H 2.184188 3.390969 4.005162 3.500594 2.127725 17 H 1.087747 2.127726 3.500588 4.005175 3.390969 18 H 2.126956 1.088629 2.193715 3.543088 3.928705 19 H 3.254159 2.140635 1.108755 2.180300 3.327249 20 H 3.731859 3.327037 2.180305 1.108757 2.140626 21 H 3.443362 3.928708 3.543092 2.193714 1.088629 22 H 3.666030 3.306668 2.174041 1.111930 2.123416 23 H 3.183114 2.123397 1.111933 2.174045 3.306437 16 17 18 19 20 16 H 0.000000 17 H 2.453822 0.000000 18 H 4.302089 2.490094 0.000000 19 H 4.795566 4.170523 2.496207 0.000000 20 H 4.170415 4.795290 4.205167 2.283507 0.000000 21 H 2.490089 4.302083 5.015600 4.205422 2.496325 22 H 4.095873 4.725033 4.208555 2.876987 1.764672 23 H 4.724699 4.095728 2.523792 1.764676 2.877220 21 22 23 21 H 0.000000 22 H 2.523665 0.000000 23 H 4.208305 2.261280 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): 1.8104891 0.9392204 0.8878420 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 372.1332273244 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.511968467395E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=3.94D-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 0.000501886 -0.000000290 0.000347468 2 6 0.002832551 -0.000001476 -0.001896362 3 6 0.002832470 0.000001944 -0.001896420 4 1 -0.000138215 0.000000047 -0.000039986 5 1 0.000279886 -0.000001202 -0.000198780 6 1 0.000279890 0.000001264 -0.000198806 7 1 0.000058314 -0.000000112 0.000217206 8 8 0.002328556 0.000013447 -0.001213505 9 8 0.002329165 -0.000013499 -0.001213758 10 6 -0.001279018 0.000010861 0.000588809 11 6 -0.001278442 -0.000010570 0.000588411 12 6 -0.002455468 -0.000043932 0.001494648 13 6 -0.001398435 -0.000004694 0.000681755 14 6 -0.001398981 0.000004433 0.000682382 15 6 -0.002456765 0.000043865 0.001495410 16 1 -0.000097035 -0.000001066 0.000042429 17 1 -0.000096959 0.000001092 0.000042374 18 1 -0.000317524 0.000006973 0.000206866 19 1 0.000010641 0.000013703 0.000105182 20 1 0.000010567 -0.000013725 0.000105297 21 1 -0.000317730 -0.000007018 0.000206952 22 1 -0.000114691 0.000004205 -0.000073751 23 1 -0.000114662 -0.000004251 -0.000073823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832551 RMS 0.000958770 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003778090 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92992 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.410024 -0.000430 0.351691 2 6 0 0.908231 0.673150 -1.238849 3 6 0 0.907953 -0.672288 -1.239317 4 1 0 2.143953 -0.000753 1.416166 5 1 0 0.405974 1.451457 -1.768822 6 1 0 0.405356 -1.450016 -1.769816 7 1 0 3.481389 -0.000562 0.113296 8 8 0 1.801599 -1.167164 -0.275861 9 8 0 1.802067 1.166989 -0.275035 10 6 0 -0.687075 0.730575 1.462107 11 6 0 -0.687251 -0.731445 1.461656 12 6 0 -1.351228 -1.420758 0.521237 13 6 0 -2.197048 -0.771312 -0.534398 14 6 0 -2.196645 0.772049 -0.534094 15 6 0 -1.350799 1.420630 0.522054 16 1 0 -0.101173 1.226116 2.233055 17 1 0 -0.101397 -1.227603 2.232243 18 1 0 -1.324432 -2.508353 0.481772 19 1 0 -1.883632 -1.140717 -1.531851 20 1 0 -1.882713 1.141689 -1.531300 21 1 0 -1.323729 2.508244 0.483264 22 1 0 -3.240593 1.131685 -0.403933 23 1 0 -3.241143 -1.130457 -0.404035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288866 0.000000 3 C 2.288868 1.345438 0.000000 4 H 1.097224 3.005039 3.005036 0.000000 5 H 3.258951 1.067190 2.245584 3.908149 0.000000 6 H 3.258954 2.245583 1.067190 3.908141 2.901473 7 H 1.097568 2.983844 2.983849 1.867138 3.887017 8 O 1.457830 2.261019 1.404192 2.083429 3.321728 9 O 1.457829 1.404192 2.261022 2.083427 2.064314 10 C 3.370373 3.137429 3.436543 2.924324 3.486162 11 C 3.370388 3.436740 3.137424 2.924329 4.049221 12 C 4.024063 3.547888 2.960347 3.877318 4.072068 13 C 4.754421 3.496495 3.185553 4.821073 3.638712 14 C 4.754233 3.185391 3.495994 4.820946 2.959691 15 C 4.023957 2.960190 3.547491 3.877249 2.887094 16 H 3.368985 3.657703 4.084072 2.685722 4.040173 17 H 3.368926 4.084201 3.657717 2.685655 4.841829 18 H 4.500306 4.250563 3.364049 4.380736 4.872327 19 H 4.825294 3.342225 2.845689 5.119742 3.466672 20 H 4.824695 2.845071 3.341195 5.119255 2.321737 21 H 4.500185 3.363761 4.250114 4.380660 3.029944 22 H 5.812239 4.256769 4.600285 5.795560 3.906741 23 H 5.812380 4.600785 4.257066 5.795569 4.672299 6 7 8 9 10 6 H 0.000000 7 H 3.887031 0.000000 8 O 2.064317 2.081849 0.000000 9 O 3.321730 2.081851 2.334153 0.000000 10 C 4.048914 4.441840 3.579867 3.066585 0.000000 11 C 3.486050 4.441827 3.066463 3.580063 1.462020 12 C 2.887103 5.053469 3.261900 4.156170 2.440198 13 C 2.959628 5.766993 4.026502 4.451651 2.919197 14 C 3.637992 5.766811 4.451201 4.026510 2.503066 15 C 4.071530 5.053406 4.155835 3.261939 1.341792 16 H 4.841615 4.339685 3.955122 3.149021 1.087752 17 H 4.040142 4.339576 3.148910 3.955211 2.184168 18 H 3.030164 5.433296 3.484949 4.884249 3.443535 19 H 2.322016 5.726248 3.893474 4.526529 3.727904 20 H 3.465413 5.725647 4.525604 3.893128 3.249469 21 H 4.871747 5.433244 4.883909 3.484907 2.126868 22 H 4.671591 6.836268 5.542997 5.044430 3.188016 23 H 3.906972 6.836427 5.044505 5.543362 3.670039 11 12 13 14 15 11 C 0.000000 12 C 1.341791 0.000000 13 C 2.503059 1.500519 0.000000 14 C 2.919209 2.576210 1.543361 0.000000 15 C 2.440200 2.841388 2.576205 1.500520 0.000000 16 H 2.184168 3.391002 4.005147 3.500613 2.127658 17 H 1.087752 2.127658 3.500608 4.005159 3.391002 18 H 2.126869 1.088641 2.193485 3.543132 3.929278 19 H 3.249602 2.139403 1.108874 2.179948 3.326099 20 H 3.727673 3.325886 2.179952 1.108876 2.139393 21 H 3.443535 3.929281 3.543135 2.193484 1.088642 22 H 3.670317 3.307659 2.174260 1.111804 2.124208 23 H 3.187848 2.124190 1.111807 2.174264 3.307429 16 17 18 19 20 16 H 0.000000 17 H 2.453719 0.000000 18 H 4.302280 2.490037 0.000000 19 H 4.790989 4.165611 2.497561 0.000000 20 H 4.165500 4.790709 4.205586 2.282407 0.000000 21 H 2.490033 4.302275 5.016597 4.205841 2.497680 22 H 4.101047 4.729717 4.207853 2.877039 1.764907 23 H 4.729386 4.100903 2.521316 1.764911 2.877274 21 22 23 21 H 0.000000 22 H 2.521190 0.000000 23 H 4.207602 2.262142 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): 1.8062237 0.9312061 0.8816475 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 371.6062979544 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.517760236077E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=5.73D-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=8.53D-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 0.000470476 -0.000000254 0.000297233 2 6 0.002536688 -0.000001134 -0.001663239 3 6 0.002536603 0.000001544 -0.001663289 4 1 -0.000126694 0.000000045 -0.000045218 5 1 0.000251594 -0.000001349 -0.000175551 6 1 0.000251591 0.000001404 -0.000175569 7 1 0.000048455 -0.000000100 0.000200387 8 8 0.002187412 0.000013157 -0.001142637 9 8 0.002187931 -0.000013188 -0.001142821 10 6 -0.001255730 0.000006881 0.000591194 11 6 -0.001255188 -0.000006638 0.000590835 12 6 -0.002134790 -0.000028965 0.001270804 13 6 -0.001302009 -0.000003554 0.000635326 14 6 -0.001302438 0.000003322 0.000635800 15 6 -0.002135962 0.000028907 0.001271483 16 1 -0.000099794 -0.000000999 0.000046085 17 1 -0.000099719 0.000001022 0.000046033 18 1 -0.000264384 0.000006134 0.000169190 19 1 -0.000008302 0.000010870 0.000091677 20 1 -0.000008347 -0.000010893 0.000091772 21 1 -0.000264571 -0.000006173 0.000169272 22 1 -0.000106423 0.000003548 -0.000049364 23 1 -0.000106400 -0.000003588 -0.000049404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536688 RMS 0.000866561 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003864569 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18776 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412595 -0.000432 0.353222 2 6 0 0.921739 0.673142 -1.247677 3 6 0 0.921460 -0.672277 -1.248145 4 1 0 2.135483 -0.000750 1.414959 5 1 0 0.421741 1.451392 -1.779837 6 1 0 0.421122 -1.449948 -1.780832 7 1 0 3.486291 -0.000569 0.125804 8 8 0 1.810515 -1.167160 -0.280545 9 8 0 1.810984 1.166986 -0.279720 10 6 0 -0.694029 0.730581 1.465452 11 6 0 -0.694202 -0.731450 1.464999 12 6 0 -1.362455 -1.420872 0.527834 13 6 0 -2.204090 -0.771293 -0.530929 14 6 0 -2.203689 0.772029 -0.530623 15 6 0 -1.362033 1.420744 0.528654 16 1 0 -0.107891 1.226060 2.236267 17 1 0 -0.108110 -1.227546 2.235451 18 1 0 -1.340611 -2.508715 0.491967 19 1 0 -1.884472 -1.140226 -1.526704 20 1 0 -1.883555 1.141197 -1.526148 21 1 0 -1.339920 2.508604 0.493465 22 1 0 -3.248116 1.132072 -0.406493 23 1 0 -3.248664 -1.130846 -0.406597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288936 0.000000 3 C 2.288938 1.345419 0.000000 4 H 1.097305 3.002821 3.002819 0.000000 5 H 3.259023 1.067176 2.245526 3.905426 0.000000 6 H 3.259026 2.245525 1.067176 3.905418 2.901340 7 H 1.097516 2.986179 2.986183 1.867246 3.889875 8 O 1.457881 2.260968 1.404128 2.083471 3.321654 9 O 1.457880 1.404129 2.260970 2.083469 2.064275 10 C 3.379726 3.158334 3.455637 2.922932 3.506624 11 C 3.379738 3.455830 3.158325 2.922934 4.066828 12 C 4.037220 3.571397 2.988438 3.878055 4.093727 13 C 4.763374 3.517233 3.208312 4.817895 3.659930 14 C 4.763188 3.208153 3.516734 4.817768 2.985792 15 C 4.037120 2.988290 3.571008 3.877989 2.917520 16 H 3.376832 3.674741 4.099313 2.685579 4.057138 17 H 3.376766 4.099437 3.674749 2.685506 4.855923 18 H 4.516337 4.274202 3.393739 4.384636 4.893815 19 H 4.826805 3.352758 2.858291 5.109974 3.478388 20 H 4.826205 2.857674 3.351729 5.109483 2.339866 21 H 4.516226 3.393464 4.273763 4.384568 3.064155 22 H 5.822661 4.278539 4.620543 5.795179 3.931397 23 H 5.822801 4.621044 4.278834 5.795189 4.693145 6 7 8 9 10 6 H 0.000000 7 H 3.889887 0.000000 8 O 2.064278 2.081894 0.000000 9 O 3.321655 2.081895 2.334146 0.000000 10 C 4.066525 4.450204 3.594811 3.084017 0.000000 11 C 3.506510 4.450186 3.083890 3.595005 1.462030 12 C 2.917521 5.068455 3.284141 4.173711 2.440220 13 C 2.985728 5.779771 4.041838 4.465518 2.919152 14 C 3.659213 5.779592 4.465068 4.041849 2.503020 15 C 4.093195 5.068399 4.173382 3.284189 1.341695 16 H 4.855714 4.344746 3.967634 3.164768 1.087755 17 H 4.057103 4.344629 3.164649 3.967718 2.184138 18 H 3.064362 5.451960 3.510860 4.902941 3.443658 19 H 2.340144 5.733647 3.899560 4.531511 3.724255 20 H 3.477130 5.733047 4.530584 3.899213 3.245497 21 H 4.893243 5.451921 4.902609 3.510833 2.126806 22 H 4.692434 6.849704 5.558063 5.060808 3.191980 23 H 3.931625 6.849861 5.060879 5.558431 3.673641 11 12 13 14 15 11 C 0.000000 12 C 1.341695 0.000000 13 C 2.503014 1.500427 0.000000 14 C 2.919163 2.576203 1.543322 0.000000 15 C 2.440221 2.841617 2.576200 1.500428 0.000000 16 H 2.184137 3.391006 4.005101 3.500599 2.127607 17 H 1.087755 2.127608 3.500594 4.005112 3.391005 18 H 2.126807 1.088653 2.193296 3.543145 3.929689 19 H 3.245633 2.138315 1.108980 2.179633 3.325058 20 H 3.724020 3.324843 2.179638 1.108982 2.138304 21 H 3.443658 3.929691 3.543148 2.193295 1.088653 22 H 3.673918 3.308505 2.174459 1.111695 2.124886 23 H 3.191812 2.124867 1.111697 2.174463 3.308275 16 17 18 19 20 16 H 0.000000 17 H 2.453605 0.000000 18 H 4.302409 2.490018 0.000000 19 H 4.787014 4.161358 2.498716 0.000000 20 H 4.161243 4.786729 4.205881 2.281423 0.000000 21 H 2.490015 4.302405 5.017319 4.206136 2.498835 22 H 4.105365 4.733635 4.207271 2.877105 1.765144 23 H 4.733306 4.105222 2.519247 1.765148 2.877341 21 22 23 21 H 0.000000 22 H 2.519122 0.000000 23 H 4.207019 2.262918 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): 1.8020833 0.9231566 0.8753744 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 371.0768068207 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000395 0.000000 0.000256 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) = -0.522967108566E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000445157 -0.000000222 0.000246837 2 6 0.002272704 -0.000000918 -0.001461583 3 6 0.002272614 0.000001278 -0.001461622 4 1 -0.000113517 0.000000045 -0.000049215 5 1 0.000225741 -0.000001428 -0.000154815 6 1 0.000225733 0.000001477 -0.000154827 7 1 0.000039821 -0.000000089 0.000182079 8 8 0.002039396 0.000013331 -0.001063525 9 8 0.002039838 -0.000013347 -0.001063657 10 6 -0.001217762 0.000003891 0.000585266 11 6 -0.001217245 -0.000003691 0.000584933 12 6 -0.001858137 -0.000019024 0.001081334 13 6 -0.001206315 -0.000002547 0.000588032 14 6 -0.001206628 0.000002340 0.000588368 15 6 -0.001859199 0.000018970 0.001081946 16 1 -0.000100235 -0.000000938 0.000048223 17 1 -0.000100161 0.000000958 0.000048174 18 1 -0.000220005 0.000004858 0.000137906 19 1 -0.000022186 0.000008516 0.000079540 20 1 -0.000022202 -0.000008540 0.000079619 21 1 -0.000220176 -0.000004891 0.000137986 22 1 -0.000098625 0.000002988 -0.000030495 23 1 -0.000098612 -0.000003020 -0.000030505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272704 RMS 0.000783356 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004068036 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44560 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415311 -0.000433 0.354610 2 6 0 0.935191 0.673136 -1.256307 3 6 0 0.934912 -0.672269 -1.256775 4 1 0 2.127053 -0.000748 1.413464 5 1 0 0.437454 1.451325 -1.790650 6 1 0 0.436834 -1.449877 -1.791647 7 1 0 3.491244 -0.000575 0.138312 8 8 0 1.819713 -1.167156 -0.285372 9 8 0 1.820184 1.166981 -0.284547 10 6 0 -0.701489 0.730583 1.469092 11 6 0 -0.701660 -0.731451 1.468637 12 6 0 -1.373323 -1.420951 0.534086 13 6 0 -2.211327 -0.771276 -0.527376 14 6 0 -2.210928 0.772012 -0.527068 15 6 0 -1.372907 1.420823 0.534910 16 1 0 -0.115325 1.225998 2.239930 17 1 0 -0.115538 -1.227483 2.239111 18 1 0 -1.355593 -2.508974 0.501213 19 1 0 -1.886314 -1.139791 -1.521663 20 1 0 -1.885397 1.140759 -1.521101 21 1 0 -1.354914 2.508862 0.502717 22 1 0 -3.255735 1.132416 -0.408142 23 1 0 -3.256282 -1.131192 -0.408246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288996 0.000000 3 C 2.288997 1.345405 0.000000 4 H 1.097390 3.000388 3.000386 0.000000 5 H 3.259089 1.067166 2.245471 3.902513 0.000000 6 H 3.259091 2.245470 1.067166 3.902506 2.901203 7 H 1.097459 2.988688 2.988691 1.867358 3.892884 8 O 1.457929 2.260922 1.404069 2.083509 3.321588 9 O 1.457928 1.404070 2.260924 2.083507 2.064252 10 C 3.389823 3.179595 3.475076 2.922087 3.527404 11 C 3.389831 3.475265 3.179582 2.922086 4.084733 12 C 4.050164 3.594432 3.015900 3.878520 4.115006 13 C 4.772618 3.538113 3.231199 4.814781 3.681285 14 C 4.772433 3.231042 3.537616 4.814655 3.011982 15 C 4.050071 3.015761 3.594050 3.878459 2.947298 16 H 3.385659 3.692277 4.115017 2.686301 4.074544 17 H 3.385587 4.115134 3.692279 2.686222 4.870399 18 H 4.531444 4.296789 3.422049 4.387736 4.914430 19 H 4.829339 3.364225 2.871943 5.100931 3.490864 20 H 4.828737 2.871324 3.363195 5.100437 2.358971 21 H 4.531346 3.421788 4.296360 4.387675 3.096853 22 H 5.833172 4.300486 4.640968 5.794542 3.956346 23 H 5.833313 4.641471 4.300781 5.794552 4.714247 6 7 8 9 10 6 H 0.000000 7 H 3.892896 0.000000 8 O 2.064255 2.081931 0.000000 9 O 3.321589 2.081932 2.334137 0.000000 10 C 4.084434 4.459213 3.610542 3.102343 0.000000 11 C 3.527288 4.459191 3.102210 3.610733 1.462033 12 C 2.947293 5.083120 3.306266 4.191186 2.440224 13 C 3.011916 5.792792 4.057656 4.479832 2.919088 14 C 3.680570 5.792615 4.479381 4.057669 2.502954 15 C 4.114481 5.083073 4.190861 3.306324 1.341614 16 H 4.870195 4.350703 3.981044 3.181613 1.087757 17 H 4.074504 4.350579 3.181485 3.981122 2.184099 18 H 3.097045 5.469514 3.535782 4.920937 3.443743 19 H 2.359250 5.742077 3.906891 4.537596 3.721118 20 H 3.489606 5.741477 4.536665 3.906543 3.242088 21 H 4.913866 5.469489 4.920614 3.535770 2.126763 22 H 4.713533 6.863235 5.573443 5.077540 3.195254 23 H 3.956573 6.863390 5.077609 5.573814 3.676624 11 12 13 14 15 11 C 0.000000 12 C 1.341614 0.000000 13 C 2.502948 1.500343 0.000000 14 C 2.919097 2.576182 1.543288 0.000000 15 C 2.440225 2.841774 2.576179 1.500344 0.000000 16 H 2.184099 3.390988 4.005036 3.500562 2.127572 17 H 1.087757 2.127572 3.500558 4.005045 3.390988 18 H 2.126764 1.088664 2.193142 3.543138 3.929979 19 H 3.242228 2.137361 1.109073 2.179353 3.324127 20 H 3.720878 3.323909 2.179358 1.109075 2.137349 21 H 3.443744 3.929981 3.543140 2.193141 1.088664 22 H 3.676901 3.309222 2.174638 1.111600 2.125456 23 H 3.195086 2.125438 1.111603 2.174642 3.308991 16 17 18 19 20 16 H 0.000000 17 H 2.453481 0.000000 18 H 4.302490 2.490029 0.000000 19 H 4.783611 4.157734 2.499671 0.000000 20 H 4.157616 4.783321 4.206067 2.280550 0.000000 21 H 2.490026 4.302486 5.017836 4.206324 2.499791 22 H 4.108919 4.736867 4.206803 2.877180 1.765382 23 H 4.736538 4.108776 2.517542 1.765385 2.877418 21 22 23 21 H 0.000000 22 H 2.517417 0.000000 23 H 4.206548 2.263608 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): 1.7980608 0.9150937 0.8690409 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 370.5457019277 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.527651963131E-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=4.08D-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=7.39D-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 0.000424721 -0.000000188 0.000197644 2 6 0.002036862 -0.000000765 -0.001286713 3 6 0.002036774 0.000001085 -0.001286743 4 1 -0.000099354 0.000000041 -0.000051812 5 1 0.000202306 -0.000001452 -0.000136444 6 1 0.000202296 0.000001494 -0.000136453 7 1 0.000032583 -0.000000077 0.000162906 8 8 0.001887391 0.000013646 -0.000979435 9 8 0.001887775 -0.000013654 -0.000979528 10 6 -0.001167389 0.000001773 0.000571170 11 6 -0.001166890 -0.000001612 0.000570854 12 6 -0.001621111 -0.000012536 0.000922642 13 6 -0.001111870 -0.000001737 0.000540425 14 6 -0.001112070 0.000001553 0.000540639 15 6 -0.001622083 0.000012489 0.000923198 16 1 -0.000098696 -0.000000880 0.000048959 17 1 -0.000098621 0.000000896 0.000048911 18 1 -0.000183499 0.000003562 0.000112423 19 1 -0.000031650 0.000006608 0.000068876 20 1 -0.000031638 -0.000006637 0.000068941 21 1 -0.000183656 -0.000003589 0.000112499 22 1 -0.000091092 0.000002499 -0.000016488 23 1 -0.000091089 -0.000002521 -0.000016469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036862 RMS 0.000707875 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004357077 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70345 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418202 -0.000434 0.355817 2 6 0 0.948587 0.673132 -1.264756 3 6 0 0.948307 -0.672263 -1.265224 4 1 0 2.118848 -0.000745 1.411678 5 1 0 0.453095 1.451256 -1.801261 6 1 0 0.452474 -1.449806 -1.802259 7 1 0 3.496245 -0.000582 0.150630 8 8 0 1.829133 -1.167150 -0.290294 9 8 0 1.829606 1.166975 -0.289470 10 6 0 -0.709401 0.730582 1.472999 11 6 0 -0.709568 -0.731449 1.472542 12 6 0 -1.383869 -1.421003 0.540031 13 6 0 -2.218723 -0.771262 -0.523763 14 6 0 -2.218325 0.771996 -0.523454 15 6 0 -1.383460 1.420875 0.540859 16 1 0 -0.123395 1.225933 2.244001 17 1 0 -0.123602 -1.227416 2.243178 18 1 0 -1.369511 -2.509159 0.509613 19 1 0 -1.889021 -1.139406 -1.516734 20 1 0 -1.888102 1.140372 -1.516168 21 1 0 -1.368844 2.509046 0.511122 22 1 0 -3.263435 1.132722 -0.409010 23 1 0 -3.263983 -1.131498 -0.409111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289043 0.000000 3 C 2.289043 1.345395 0.000000 4 H 1.097477 2.997819 2.997817 0.000000 5 H 3.259147 1.067159 2.245419 3.899490 0.000000 6 H 3.259149 2.245418 1.067159 3.899483 2.901062 7 H 1.097397 2.991282 2.991285 1.867476 3.895956 8 O 1.457974 2.260879 1.404014 2.083541 3.321529 9 O 1.457973 1.404015 2.260881 2.083539 2.064246 10 C 3.400644 3.201176 3.494830 2.921916 3.548457 11 C 3.400647 3.495015 3.201159 2.921912 4.102899 12 C 4.062966 3.617045 3.042796 3.878908 4.135936 13 C 4.782145 3.559101 3.254174 4.811876 3.702729 14 C 4.781960 3.254018 3.558604 4.811749 3.038202 15 C 4.062880 3.042665 3.616670 3.878852 2.976472 16 H 3.395427 3.710271 4.131145 2.687964 4.092341 17 H 3.395347 4.131256 3.710266 2.687879 4.885218 18 H 4.545780 4.318442 3.449132 4.390274 4.934260 19 H 4.832792 3.376508 2.886506 5.092658 3.503997 20 H 4.832186 2.885884 3.375475 5.092158 2.378892 21 H 4.545693 3.448886 4.318023 4.390222 3.128178 22 H 5.843800 4.322576 4.661529 5.793844 3.981511 23 H 5.843940 4.662034 4.322871 5.793853 4.735544 6 7 8 9 10 6 H 0.000000 7 H 3.895968 0.000000 8 O 2.064248 2.081960 0.000000 9 O 3.321530 2.081962 2.334125 0.000000 10 C 4.102604 4.468861 3.626947 3.121425 0.000000 11 C 3.548338 4.468835 3.121286 3.627134 1.462031 12 C 2.976459 5.097523 3.328252 4.208578 2.440216 13 C 3.038136 5.805998 4.073864 4.494510 2.919014 14 C 3.702015 5.805822 4.494058 4.073880 2.502876 15 C 4.135415 5.097484 4.208258 3.328318 1.341546 16 H 4.885020 4.357560 3.995230 3.199400 1.087759 17 H 4.092295 4.357427 3.199263 3.995301 2.184054 18 H 3.128356 5.486111 3.559798 4.938303 3.443803 19 H 2.379175 5.751358 3.915303 4.544641 3.718449 20 H 3.502737 5.750755 4.543705 3.914951 3.239195 21 H 4.933704 5.486099 4.937989 3.559801 2.126736 22 H 4.734826 6.876835 5.589074 5.094559 3.197931 23 H 3.981737 6.876988 5.094626 5.589449 3.679071 11 12 13 14 15 11 C 0.000000 12 C 1.341546 0.000000 13 C 2.502872 1.500267 0.000000 14 C 2.919023 2.576153 1.543258 0.000000 15 C 2.440218 2.841878 2.576150 1.500268 0.000000 16 H 2.184054 3.390956 4.004960 3.500513 2.127548 17 H 1.087759 2.127548 3.500510 4.004967 3.390955 18 H 2.126737 1.088675 2.193014 3.543118 3.930183 19 H 3.239338 2.136529 1.109155 2.179106 3.323299 20 H 3.718204 3.323078 2.179111 1.109157 2.136517 21 H 3.443803 3.930184 3.543120 2.193013 1.088675 22 H 3.679349 3.309828 2.174798 1.111520 2.125932 23 H 3.197763 2.125913 1.111523 2.174802 3.309594 16 17 18 19 20 16 H 0.000000 17 H 2.453349 0.000000 18 H 4.302536 2.490061 0.000000 19 H 4.780731 4.154683 2.500439 0.000000 20 H 4.154561 4.780435 4.206162 2.279778 0.000000 21 H 2.490058 4.302533 5.018205 4.206422 2.500560 22 H 4.111813 4.739504 4.206437 2.877261 1.765616 23 H 4.739174 4.111669 2.516152 1.765619 2.877503 21 22 23 21 H 0.000000 22 H 2.516026 0.000000 23 H 4.206179 2.264220 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): 1.7941500 0.9070359 0.8626627 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 370.0138128603 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 0.000077 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) = -0.531868197695E-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 0.000407848 -0.000000161 0.000150947 2 6 0.001825702 -0.000000649 -0.001134566 3 6 0.001825615 0.000000934 -0.001134589 4 1 -0.000084856 0.000000038 -0.000052963 5 1 0.000181188 -0.000001441 -0.000120252 6 1 0.000181177 0.000001479 -0.000120258 7 1 0.000026796 -0.000000067 0.000143510 8 8 0.001734265 0.000013862 -0.000893277 9 8 0.001734601 -0.000013862 -0.000893340 10 6 -0.001107143 0.000000392 0.000549718 11 6 -0.001106656 -0.000000265 0.000549413 12 6 -0.001418890 -0.000008352 0.000790720 13 6 -0.001019365 -0.000001148 0.000493182 14 6 -0.001019455 0.000000986 0.000493282 15 6 -0.001419783 0.000008309 0.000791231 16 1 -0.000095534 -0.000000822 0.000048473 17 1 -0.000095457 0.000000836 0.000048425 18 1 -0.000153832 0.000002465 0.000092009 19 1 -0.000037409 0.000005102 0.000059667 20 1 -0.000037370 -0.000005136 0.000059722 21 1 -0.000153979 -0.000002488 0.000092084 22 1 -0.000083727 0.000002074 -0.000006593 23 1 -0.000083735 -0.000002086 -0.000006545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825702 RMS 0.000639064 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678848 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96131 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421296 -0.000435 0.356813 2 6 0 0.961932 0.673130 -1.273044 3 6 0 0.961651 -0.672259 -1.273512 4 1 0 2.111035 -0.000743 1.409611 5 1 0 0.468661 1.451187 -1.811681 6 1 0 0.468039 -1.449733 -1.812679 7 1 0 3.501302 -0.000588 0.162585 8 8 0 1.838717 -1.167141 -0.295268 9 8 0 1.839192 1.166966 -0.294444 10 6 0 -0.717706 0.730579 1.477142 11 6 0 -0.717870 -0.731445 1.476683 12 6 0 -1.394145 -1.421038 0.545713 13 6 0 -2.226242 -0.771249 -0.520112 14 6 0 -2.225844 0.771982 -0.519803 15 6 0 -1.393743 1.420909 0.546545 16 1 0 -0.132017 1.225863 2.248429 17 1 0 -0.132217 -1.227345 2.247601 18 1 0 -1.382528 -2.509290 0.517288 19 1 0 -1.892449 -1.139067 -1.511919 20 1 0 -1.891524 1.140030 -1.511349 21 1 0 -1.381874 2.509177 0.518805 22 1 0 -3.271202 1.132992 -0.409238 23 1 0 -3.271750 -1.131769 -0.409333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289075 0.000000 3 C 2.289076 1.345388 0.000000 4 H 1.097563 2.995192 2.995190 0.000000 5 H 3.259195 1.067155 2.245370 3.896436 0.000000 6 H 3.259197 2.245369 1.067155 3.896429 2.900920 7 H 1.097332 2.993881 2.993884 1.867596 3.899011 8 O 1.458015 2.260839 1.403964 2.083567 3.321476 9 O 1.458015 1.403965 2.260841 2.083565 2.064254 10 C 3.412163 3.223043 3.514867 2.922528 3.569748 11 C 3.412161 3.515047 3.223021 2.922520 4.121295 12 C 4.075706 3.639301 3.069206 3.879413 4.156564 13 C 4.791948 3.580166 3.277206 4.809312 3.724229 14 C 4.791763 3.277051 3.579670 4.809185 3.064413 15 C 4.075627 3.069084 3.638933 3.879361 3.005111 16 H 3.406087 3.728674 4.147655 2.690625 4.110484 17 H 3.405997 4.147759 3.728661 2.690532 4.900343 18 H 4.559515 4.339306 3.475173 4.392497 4.953421 19 H 4.837048 3.389484 2.901833 5.085174 3.517686 20 H 4.836435 2.901205 3.388445 5.084667 2.399477 21 H 4.559440 3.474941 4.338898 4.392453 3.158320 22 H 5.854573 4.344774 4.682195 5.793275 4.006828 23 H 5.854713 4.682704 4.345070 5.793285 4.756986 6 7 8 9 10 6 H 0.000000 7 H 3.899022 0.000000 8 O 2.064256 2.081985 0.000000 9 O 3.321477 2.081986 2.334107 0.000000 10 C 4.121004 4.479140 3.643910 3.141127 0.000000 11 C 3.569624 4.479109 3.140983 3.644094 1.462024 12 C 3.005090 5.111738 3.350091 4.225884 2.440201 13 C 3.064347 5.819344 4.090377 4.509475 2.918937 14 C 3.723514 5.819169 4.509022 4.090394 2.502795 15 C 4.156050 5.111706 4.225571 3.350167 1.341488 16 H 4.900151 4.365311 4.010069 3.217971 1.087760 17 H 4.110430 4.365168 3.217824 4.010134 2.184003 18 H 3.158482 5.501926 3.583020 4.955124 3.443844 19 H 2.399766 5.761306 3.924618 4.552491 3.716191 20 H 3.516420 5.760697 4.551548 3.924261 3.236754 21 H 4.952874 5.501928 4.954819 3.583039 2.126720 22 H 4.756263 6.890486 5.604898 5.111796 3.200110 23 H 4.007057 6.890638 5.111862 5.605275 3.681068 11 12 13 14 15 11 C 0.000000 12 C 1.341488 0.000000 13 C 2.502791 1.500198 0.000000 14 C 2.918944 2.576118 1.543232 0.000000 15 C 2.440202 2.841946 2.576115 1.500199 0.000000 16 H 2.184003 3.390913 4.004879 3.500461 2.127534 17 H 1.087760 2.127534 3.500457 4.004886 3.390912 18 H 2.126721 1.088686 2.192907 3.543090 3.930324 19 H 3.236901 2.135805 1.109229 2.178888 3.322567 20 H 3.715941 3.322342 2.178893 1.109231 2.135791 21 H 3.443844 3.930325 3.543092 2.192906 1.088686 22 H 3.681349 3.310338 2.174941 1.111452 2.126328 23 H 3.199940 2.126309 1.111455 2.174946 3.310102 16 17 18 19 20 16 H 0.000000 17 H 2.453208 0.000000 18 H 4.302557 2.490109 0.000000 19 H 4.778308 4.152132 2.501043 0.000000 20 H 4.152006 4.778005 4.206184 2.279097 0.000000 21 H 2.490107 4.302554 5.018467 4.206448 2.501166 22 H 4.114158 4.741646 4.206158 2.877345 1.765846 23 H 4.741312 4.114012 2.515025 1.765848 2.877592 21 22 23 21 H 0.000000 22 H 2.514897 0.000000 23 H 4.205895 2.264761 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): 1.7903457 0.8989981 0.8562530 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 369.4818139256 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.535661281145E-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=4.06D-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=7.78D-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 0.000393196 -0.000000135 0.000107924 2 6 0.001636147 -0.000000540 -0.001001634 3 6 0.001636064 0.000000796 -0.001001654 4 1 -0.000070612 0.000000035 -0.000052741 5 1 0.000162216 -0.000001408 -0.000106003 6 1 0.000162202 0.000001441 -0.000106006 7 1 0.000022380 -0.000000058 0.000124486 8 8 0.001582682 0.000013826 -0.000807581 9 8 0.001582978 -0.000013822 -0.000807626 10 6 -0.001039633 -0.000000429 0.000522193 11 6 -0.001039151 0.000000528 0.000521892 12 6 -0.001246483 -0.000005670 0.000681435 13 6 -0.000929582 -0.000000756 0.000447003 14 6 -0.000929563 0.000000615 0.000447002 15 6 -0.001247310 0.000005630 0.000681906 16 1 -0.000091111 -0.000000765 0.000046986 17 1 -0.000091032 0.000000776 0.000046936 18 1 -0.000129919 0.000001641 0.000075865 19 1 -0.000040202 0.000003938 0.000051802 20 1 -0.000040137 -0.000003979 0.000051849 21 1 -0.000130056 -0.000001661 0.000075938 22 1 -0.000076527 0.000001708 -0.000000022 23 1 -0.000076547 -0.000001709 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636147 RMS 0.000576095 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983603 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21917 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.424621 -0.000437 0.357571 2 6 0 0.975233 0.673129 -1.281189 3 6 0 0.974951 -0.672255 -1.281658 4 1 0 2.103763 -0.000740 1.407277 5 1 0 0.484160 1.451118 -1.821926 6 1 0 0.483537 -1.449660 -1.822925 7 1 0 3.506428 -0.000594 0.174026 8 8 0 1.848415 -1.167129 -0.300256 9 8 0 1.848892 1.166954 -0.299433 10 6 0 -0.726348 0.730575 1.481488 11 6 0 -0.726507 -0.731440 1.481026 12 6 0 -1.404205 -1.421059 0.551181 13 6 0 -2.233855 -0.771238 -0.516443 14 6 0 -2.233456 0.771970 -0.516134 15 6 0 -1.403809 1.420929 0.552017 16 1 0 -0.141109 1.225790 2.253161 17 1 0 -0.141301 -1.227271 2.252328 18 1 0 -1.394812 -2.509385 0.524371 19 1 0 -1.896450 -1.138767 -1.507209 20 1 0 -1.895516 1.139726 -1.506635 21 1 0 -1.394172 2.509270 0.525895 22 1 0 -3.279019 1.133232 -0.408967 23 1 0 -3.279568 -1.132008 -0.409054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289094 0.000000 3 C 2.289095 1.345384 0.000000 4 H 1.097648 2.992579 2.992577 0.000000 5 H 3.259234 1.067153 2.245324 3.893425 0.000000 6 H 3.259236 2.245323 1.067153 3.893418 2.900778 7 H 1.097268 2.996415 2.996418 1.867720 3.901973 8 O 1.458054 2.260802 1.403919 2.083587 3.321429 9 O 1.458053 1.403920 2.260804 2.083585 2.064274 10 C 3.424349 3.245159 3.535155 2.924014 3.591247 11 C 3.424342 3.535331 3.245132 2.924002 4.139899 12 C 4.088466 3.661274 3.095220 3.880212 4.176956 13 C 4.802023 3.601288 3.300271 4.807212 3.745765 14 C 4.801838 3.300116 3.600790 4.807084 3.090594 15 C 4.088394 3.095108 3.660914 3.880165 3.033306 16 H 3.417581 3.747437 4.164506 2.694318 4.128930 17 H 3.417481 4.164602 3.747415 2.694216 4.915741 18 H 4.572823 4.359536 3.500366 4.394638 4.972045 19 H 4.841988 3.403030 2.917782 5.078487 3.531835 20 H 4.841365 2.917145 3.401981 5.077970 2.420585 21 H 4.572760 3.500150 4.359140 4.394603 3.187488 22 H 5.865517 4.367049 4.702939 5.793011 4.032247 23 H 5.865657 4.703452 4.367349 5.793019 4.778535 6 7 8 9 10 6 H 0.000000 7 H 3.901984 0.000000 8 O 2.064276 2.082007 0.000000 9 O 3.321430 2.082008 2.334084 0.000000 10 C 4.139612 4.490040 3.661324 3.161323 0.000000 11 C 3.591119 4.490003 3.161173 3.661504 1.462015 12 C 3.033276 5.125845 3.371790 4.243112 2.440182 13 C 3.090529 5.832794 4.107115 4.524655 2.918860 14 C 3.745049 5.832619 4.524200 4.107133 2.502715 15 C 4.176447 5.125821 4.242804 3.371874 1.341439 16 H 4.915556 4.373940 4.025445 3.237174 1.087760 17 H 4.128869 4.373786 3.237016 4.025502 2.183949 18 H 3.187633 5.517148 3.605577 4.971493 3.443872 19 H 2.420882 5.771748 3.934661 4.560994 3.714281 20 H 3.530560 5.771131 4.560039 3.934294 3.234693 21 H 4.971506 5.517165 4.971198 3.605612 2.126712 22 H 4.777806 6.904182 5.620859 5.129191 3.201887 23 H 4.032479 6.904333 5.129257 5.621240 3.682702 11 12 13 14 15 11 C 0.000000 12 C 1.341439 0.000000 13 C 2.502711 1.500136 0.000000 14 C 2.918867 2.576081 1.543208 0.000000 15 C 2.440183 2.841988 2.576079 1.500136 0.000000 16 H 2.183949 3.390863 4.004798 3.500409 2.127529 17 H 1.087760 2.127529 3.500406 4.004805 3.390863 18 H 2.126713 1.088697 2.192816 3.543058 3.930422 19 H 3.234845 2.135173 1.109295 2.178696 3.321920 20 H 3.714022 3.321688 2.178701 1.109297 2.135158 21 H 3.443872 3.930423 3.543060 2.192815 1.088697 22 H 3.682987 3.310772 2.175069 1.111394 2.126657 23 H 3.201714 2.126637 1.111397 2.175074 3.310531 16 17 18 19 20 16 H 0.000000 17 H 2.453061 0.000000 18 H 4.302559 2.490169 0.000000 19 H 4.776267 4.149999 2.501509 0.000000 20 H 4.149869 4.775955 4.206150 2.278494 0.000000 21 H 2.490167 4.302557 5.018655 4.206420 2.501635 22 H 4.116062 4.743389 4.205950 2.877431 1.766068 23 H 4.743050 4.115914 2.514111 1.766070 2.877683 21 22 23 21 H 0.000000 22 H 2.513980 0.000000 23 H 4.205682 2.265240 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): 1.7866432 0.8909919 0.8498227 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 368.9502292400 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.539070361133E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=2.37D-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 0.000379510 -0.000000114 0.000069496 2 6 0.001465489 -0.000000436 -0.000884953 3 6 0.001465406 0.000000666 -0.000884969 4 1 -0.000057119 0.000000032 -0.000051312 5 1 0.000145183 -0.000001362 -0.000093454 6 1 0.000145169 0.000001391 -0.000093456 7 1 0.000019165 -0.000000050 0.000106358 8 8 0.001435011 0.000013476 -0.000724405 9 8 0.001435276 -0.000013468 -0.000724440 10 6 -0.000967379 -0.000000849 0.000490127 11 6 -0.000966900 0.000000923 0.000489822 12 6 -0.001099024 -0.000003944 0.000590761 13 6 -0.000843317 -0.000000528 0.000402555 14 6 -0.000843191 0.000000403 0.000402461 15 6 -0.001099794 0.000003905 0.000591202 16 1 -0.000085777 -0.000000706 0.000044734 17 1 -0.000085695 0.000000715 0.000044683 18 1 -0.000110691 0.000001074 0.000063187 19 1 -0.000040743 0.000003056 0.000045117 20 1 -0.000040653 -0.000003104 0.000045158 21 1 -0.000110821 -0.000001092 0.000063258 22 1 -0.000069536 0.000001397 0.000003985 23 1 -0.000069568 -0.000001388 0.000004083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465489 RMS 0.000518331 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005236763 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47704 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.428199 -0.000438 0.358075 2 6 0 0.988500 0.673129 -1.289212 3 6 0 0.988218 -0.672253 -1.289681 4 1 0 2.097152 -0.000738 1.404697 5 1 0 0.499605 1.451049 -1.832019 6 1 0 0.498980 -1.449588 -1.833018 7 1 0 3.511640 -0.000600 0.184834 8 8 0 1.858183 -1.167115 -0.305228 9 8 0 1.858661 1.166940 -0.304405 10 6 0 -0.735273 0.730570 1.486003 11 6 0 -0.735428 -0.731435 1.485538 12 6 0 -1.414103 -1.421071 0.556480 13 6 0 -2.241533 -0.771229 -0.512773 14 6 0 -2.241133 0.771959 -0.512465 15 6 0 -1.413714 1.420941 0.557320 16 1 0 -0.150593 1.225714 2.258144 17 1 0 -0.150775 -1.227194 2.257305 18 1 0 -1.406527 -2.509454 0.530986 19 1 0 -1.900890 -1.138502 -1.502592 20 1 0 -1.899943 1.139455 -1.502016 21 1 0 -1.405902 2.509338 0.532518 22 1 0 -3.286870 1.133447 -0.408331 23 1 0 -3.287422 -1.132221 -0.408405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289100 0.000000 3 C 2.289101 1.345382 0.000000 4 H 1.097730 2.990042 2.990040 0.000000 5 H 3.259264 1.067154 2.245281 3.890524 0.000000 6 H 3.259265 2.245280 1.067154 3.890517 2.900638 7 H 1.097205 2.998826 2.998828 1.867845 3.904783 8 O 1.458090 2.260767 1.403878 2.083600 3.321386 9 O 1.458089 1.403879 2.260769 2.083598 2.064305 10 C 3.437171 3.267493 3.555665 2.926440 3.612933 11 C 3.437159 3.555835 3.267460 2.926424 4.158693 12 C 4.101322 3.683036 3.120927 3.881459 4.197176 13 C 4.812368 3.622450 3.323353 4.805677 3.767329 14 C 4.812182 3.323196 3.621950 4.805547 3.116734 15 C 4.101257 3.120824 3.682683 3.881417 3.061151 16 H 3.429851 3.766513 4.181655 2.699058 4.147646 17 H 3.429739 4.181741 3.766480 2.698946 4.931385 18 H 4.585868 4.379282 3.524902 4.396907 4.990262 19 H 4.847502 3.417032 2.934222 5.072590 3.546361 20 H 4.846865 2.933573 3.415970 5.072060 2.442095 21 H 4.585818 3.524703 4.378898 4.396881 3.215894 22 H 5.876656 4.389378 4.723739 5.793198 4.057728 23 H 5.876797 4.724258 4.389682 5.793205 4.800160 6 7 8 9 10 6 H 0.000000 7 H 3.904793 0.000000 8 O 2.064307 2.082027 0.000000 9 O 3.321387 2.082028 2.334055 0.000000 10 C 4.158410 4.501547 3.679094 3.181898 0.000000 11 C 3.612800 4.501504 3.181742 3.679269 1.462004 12 C 3.061111 5.139922 3.393360 4.260271 2.440160 13 C 3.116670 5.846326 4.124012 4.539990 2.918788 14 C 3.766610 5.846150 4.539531 4.124029 2.502639 15 C 4.196672 5.139907 4.259969 3.393454 1.341397 16 H 4.931207 4.383425 4.041249 3.256872 1.087760 17 H 4.147576 4.383259 3.256701 4.041296 2.183892 18 H 3.216021 5.531956 3.627597 4.987505 3.443892 19 H 2.442403 5.782534 3.945266 4.570004 3.712653 20 H 3.545073 5.781904 4.569035 3.944887 3.232940 21 H 4.989733 5.531988 4.987221 3.627650 2.126709 22 H 4.799424 6.917922 5.636913 5.146690 3.203351 23 H 4.057966 6.918073 5.146757 5.637298 3.684051 11 12 13 14 15 11 C 0.000000 12 C 1.341397 0.000000 13 C 2.502635 1.500080 0.000000 14 C 2.918794 2.576044 1.543187 0.000000 15 C 2.440160 2.842012 2.576042 1.500081 0.000000 16 H 2.183892 3.390809 4.004721 3.500361 2.127531 17 H 1.087759 2.127531 3.500358 4.004727 3.390809 18 H 2.126710 1.088708 2.192737 3.543025 3.930490 19 H 3.233099 2.134616 1.109355 2.178526 3.321344 20 H 3.712385 3.321106 2.178531 1.109358 2.134601 21 H 3.443892 3.930491 3.543026 2.192736 1.088708 22 H 3.684343 3.311145 2.175184 1.111344 2.126934 23 H 3.203174 2.126914 1.111347 2.175190 3.310898 16 17 18 19 20 16 H 0.000000 17 H 2.452909 0.000000 18 H 4.302549 2.490237 0.000000 19 H 4.774536 4.148204 2.501868 0.000000 20 H 4.148068 4.774213 4.206078 2.277957 0.000000 21 H 2.490236 4.302547 5.018792 4.206355 2.501997 22 H 4.117625 4.744822 4.205797 2.877517 1.766282 23 H 4.744474 4.117473 2.513362 1.766283 2.877776 21 22 23 21 H 0.000000 22 H 2.513229 0.000000 23 H 4.205521 2.265668 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): 1.7830382 0.8830258 0.8433803 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 368.4194631255 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.542129698336E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 0.000365703 -0.000000095 0.000036316 2 6 0.001311377 -0.000000333 -0.000782039 3 6 0.001311294 0.000000542 -0.000782050 4 1 -0.000044766 0.000000029 -0.000048908 5 1 0.000129878 -0.000001312 -0.000082374 6 1 0.000129864 0.000001338 -0.000082376 7 1 0.000016915 -0.000000042 0.000089547 8 8 0.001293252 0.000012825 -0.000645337 9 8 0.001293492 -0.000012813 -0.000645364 10 6 -0.000892695 -0.000001008 0.000455091 11 6 -0.000892213 0.000001062 0.000454782 12 6 -0.000972026 -0.000002825 0.000515013 13 6 -0.000761277 -0.000000418 0.000360406 14 6 -0.000761046 0.000000309 0.000360224 15 6 -0.000972752 0.000002787 0.000515431 16 1 -0.000079850 -0.000000647 0.000041948 17 1 -0.000079763 0.000000653 0.000041894 18 1 -0.000095161 0.000000712 0.000053224 19 1 -0.000039689 0.000002395 0.000039434 20 1 -0.000039573 -0.000002452 0.000039469 21 1 -0.000095287 -0.000000727 0.000053296 22 1 -0.000062817 0.000001135 0.000006125 23 1 -0.000062862 -0.000001115 0.000006247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311377 RMS 0.000465287 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005422355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73491 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432045 -0.000439 0.358315 2 6 0 1.001744 0.673130 -1.297130 3 6 0 1.001461 -0.672252 -1.297599 4 1 0 2.091289 -0.000735 1.401898 5 1 0 0.515013 1.450982 -1.841982 6 1 0 0.514386 -1.449518 -1.842981 7 1 0 3.516955 -0.000605 0.194922 8 8 0 1.867984 -1.167099 -0.310161 9 8 0 1.868464 1.166925 -0.309338 10 6 0 -0.744436 0.730564 1.490658 11 6 0 -0.744585 -0.731428 1.490190 12 6 0 -1.423887 -1.421077 0.561652 13 6 0 -2.249256 -0.771220 -0.509114 14 6 0 -2.248853 0.771949 -0.508809 15 6 0 -1.423506 1.420947 0.562497 16 1 0 -0.160401 1.225637 2.263332 17 1 0 -0.160572 -1.227116 2.262486 18 1 0 -1.417820 -2.509505 0.537245 19 1 0 -1.905652 -1.138265 -1.498057 20 1 0 -1.904688 1.139212 -1.497478 21 1 0 -1.417209 2.509389 0.538787 22 1 0 -3.294745 1.133642 -0.407441 23 1 0 -3.295300 -1.132412 -0.407498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289095 0.000000 3 C 2.289096 1.345383 0.000000 4 H 1.097807 2.987634 2.987632 0.000000 5 H 3.259286 1.067157 2.245241 3.887787 0.000000 6 H 3.259287 2.245240 1.067157 3.887780 2.900500 7 H 1.097144 3.001071 3.001073 1.867970 3.907395 8 O 1.458123 2.260735 1.403841 2.083606 3.321348 9 O 1.458122 1.403842 2.260736 2.083605 2.064344 10 C 3.450594 3.290016 3.576370 2.929849 3.634791 11 C 3.450575 3.576535 3.289976 2.929828 4.177663 12 C 4.114338 3.704654 3.146405 3.883278 4.217288 13 C 4.822979 3.643641 3.346440 4.804784 3.788918 14 C 4.822789 3.346280 3.643137 4.804652 3.142832 15 C 4.114281 3.146312 3.704309 3.883241 3.088734 16 H 3.442837 3.785860 4.199064 2.704841 4.166601 17 H 3.442712 4.199140 3.785815 2.704718 4.947249 18 H 4.598792 4.398679 3.548952 4.399476 5.008195 19 H 4.853492 3.431395 2.951043 5.067470 3.561194 20 H 4.852837 2.950375 3.430313 5.066922 2.463906 21 H 4.598757 3.548770 4.398308 4.399460 3.243727 22 H 5.888009 4.411738 4.744577 5.793952 4.083242 23 H 5.888151 4.745104 4.412049 5.793958 4.821841 6 7 8 9 10 6 H 0.000000 7 H 3.907405 0.000000 8 O 2.064346 2.082047 0.000000 9 O 3.321349 2.082048 2.334023 0.000000 10 C 4.177384 4.513645 3.697136 3.202756 0.000000 11 C 3.634651 4.513595 3.202591 3.697306 1.461992 12 C 3.088684 5.154042 3.414818 4.277377 2.440137 13 C 3.142771 5.859924 4.141011 4.555429 2.918720 14 C 3.788194 5.859745 4.554966 4.141026 2.502569 15 C 4.216790 5.154035 4.277081 3.414922 1.341361 16 H 4.947079 4.393738 4.057388 3.276946 1.087759 17 H 4.166520 4.393557 3.276759 4.057424 2.183833 18 H 3.243835 5.546509 3.649199 5.003248 3.443906 19 H 2.464231 5.793540 3.956293 4.579400 3.711248 20 H 3.559889 5.792893 4.578410 3.955897 3.231429 21 H 5.007676 5.546556 5.002976 3.649271 2.126711 22 H 4.821096 6.931710 5.653020 5.164248 3.204579 23 H 4.083488 6.931862 5.164318 5.653410 3.685184 11 12 13 14 15 11 C 0.000000 12 C 1.341361 0.000000 13 C 2.502566 1.500030 0.000000 14 C 2.918726 2.576008 1.543169 0.000000 15 C 2.440137 2.842025 2.576006 1.500030 0.000000 16 H 2.183832 3.390753 4.004649 3.500318 2.127539 17 H 1.087758 2.127539 3.500316 4.004654 3.390753 18 H 2.126712 1.088718 2.192667 3.542991 3.930537 19 H 3.231595 2.134123 1.109411 2.178375 3.320830 20 H 3.710969 3.320582 2.178380 1.109414 2.134106 21 H 3.443906 3.930538 3.542992 2.192666 1.088718 22 H 3.685486 3.311471 2.175289 1.111300 2.127171 23 H 3.204396 2.127150 1.111303 2.175294 3.311215 16 17 18 19 20 16 H 0.000000 17 H 2.452753 0.000000 18 H 4.302529 2.490311 0.000000 19 H 4.773047 4.146670 2.502145 0.000000 20 H 4.146529 4.772711 4.205980 2.277477 0.000000 21 H 2.490310 4.302527 5.018894 4.206268 2.502278 22 H 4.118932 4.746022 4.205686 2.877600 1.766485 23 H 4.745663 4.118775 2.512739 1.766487 2.877870 21 22 23 21 H 0.000000 22 H 2.512602 0.000000 23 H 4.205400 2.266053 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): 1.7795268 0.8751068 0.8369329 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 367.8898405027 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.544869802100E-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 0.000350928 -0.000000078 0.000008712 2 6 0.001171822 -0.000000232 -0.000690828 3 6 0.001171740 0.000000423 -0.000690834 4 1 -0.000033822 0.000000026 -0.000045791 5 1 0.000116095 -0.000001263 -0.000072557 6 1 0.000116080 0.000001287 -0.000072557 7 1 0.000015374 -0.000000036 0.000074360 8 8 0.001158971 0.000011937 -0.000571494 9 8 0.001159194 -0.000011922 -0.000571518 10 6 -0.000817578 -0.000001010 0.000418533 11 6 -0.000817087 0.000001047 0.000418212 12 6 -0.000861559 -0.000002087 0.000450997 13 6 -0.000684039 -0.000000384 0.000320989 14 6 -0.000683702 0.000000289 0.000320723 15 6 -0.000862253 0.000002049 0.000451400 16 1 -0.000073606 -0.000000586 0.000038835 17 1 -0.000073515 0.000000590 0.000038778 18 1 -0.000082473 0.000000493 0.000045325 19 1 -0.000037598 0.000001902 0.000034575 20 1 -0.000037455 -0.000001969 0.000034609 21 1 -0.000082596 -0.000000507 0.000045397 22 1 -0.000056432 0.000000916 0.000006994 23 1 -0.000056490 -0.000000885 0.000007141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171822 RMS 0.000416584 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537892 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99278 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.436170 -0.000439 0.358291 2 6 0 1.014972 0.673132 -1.304958 3 6 0 1.014688 -0.672252 -1.305426 4 1 0 2.086230 -0.000733 1.398907 5 1 0 0.530398 1.450917 -1.851834 6 1 0 0.529769 -1.449449 -1.852833 7 1 0 3.522388 -0.000611 0.204240 8 8 0 1.877790 -1.167082 -0.315037 9 8 0 1.878272 1.166908 -0.314214 10 6 0 -0.753796 0.730558 1.495427 11 6 0 -0.753939 -0.731422 1.494954 12 6 0 -1.433597 -1.421080 0.566729 13 6 0 -2.257007 -0.771212 -0.505475 14 6 0 -2.256599 0.771940 -0.505174 15 6 0 -1.433225 1.420949 0.567579 16 1 0 -0.170474 1.225558 2.268684 17 1 0 -0.170631 -1.227036 2.267828 18 1 0 -1.428808 -2.509543 0.543241 19 1 0 -1.910643 -1.138053 -1.493589 20 1 0 -1.909655 1.138990 -1.493010 21 1 0 -1.428215 2.509427 0.544793 22 1 0 -3.302632 1.133820 -0.406389 23 1 0 -3.303194 -1.132584 -0.406423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289082 0.000000 3 C 2.289082 1.345384 0.000000 4 H 1.097880 2.985393 2.985391 0.000000 5 H 3.259302 1.067162 2.245205 3.885256 0.000000 6 H 3.259304 2.245204 1.067162 3.885250 2.900367 7 H 1.097088 3.003122 3.003124 1.868095 3.909779 8 O 1.458154 2.260704 1.403806 2.083608 3.321314 9 O 1.458153 1.403807 2.260705 2.083606 2.064389 10 C 3.464580 3.312701 3.597247 2.934254 3.656805 11 C 3.464554 3.597406 3.312654 2.934227 4.196798 12 C 4.127561 3.726182 3.171721 3.885755 4.237345 13 C 4.833849 3.664854 3.369526 4.804583 3.810534 14 C 4.833655 3.369362 3.664344 4.804447 3.168889 15 C 4.127512 3.171639 3.725845 3.885723 3.116131 16 H 3.456480 3.805439 4.216699 2.711643 4.185770 17 H 3.456339 4.216763 3.805380 2.711506 4.963314 18 H 4.611709 4.417841 3.572658 4.402475 5.025944 19 H 4.859877 3.446041 2.968154 5.063104 3.576281 20 H 4.859198 2.967463 3.444934 5.062534 2.485944 21 H 4.611689 3.572495 4.417484 4.402469 3.271151 22 H 5.899586 4.434113 4.765440 5.795354 4.108769 23 H 5.899731 4.765976 4.434435 5.795359 4.843564 6 7 8 9 10 6 H 0.000000 7 H 3.909789 0.000000 8 O 2.064391 2.082068 0.000000 9 O 3.321315 2.082069 2.333990 0.000000 10 C 4.196524 4.526314 3.715381 3.223815 0.000000 11 C 3.656658 4.526257 3.223642 3.715546 1.461980 12 C 3.116070 5.168261 3.436177 4.294441 2.440113 13 C 3.168833 5.873579 4.158068 4.570933 2.918659 14 C 3.809804 5.873397 4.570463 4.158080 2.502505 15 C 4.236853 5.168263 4.294151 3.436293 1.341330 16 H 4.963154 4.404843 4.073784 3.297296 1.087757 17 H 4.185675 4.404646 3.297092 4.073808 2.183772 18 H 3.271237 5.560935 3.670481 5.018795 3.443916 19 H 2.486289 5.804673 3.967626 4.589079 3.710016 20 H 3.574952 5.804002 4.588064 3.967207 3.230105 21 H 5.025436 5.561001 5.018535 3.670573 2.126715 22 H 4.842806 6.945552 5.669150 5.181829 3.205634 23 H 4.109027 6.945706 5.181904 5.669546 3.686158 11 12 13 14 15 11 C 0.000000 12 C 1.341329 0.000000 13 C 2.502502 1.499985 0.000000 14 C 2.918664 2.575974 1.543153 0.000000 15 C 2.440114 2.842029 2.575973 1.499986 0.000000 16 H 2.183772 3.390696 4.004581 3.500282 2.127551 17 H 1.087757 2.127551 3.500279 4.004586 3.390695 18 H 2.126716 1.088727 2.192605 3.542957 3.930570 19 H 3.230280 2.133680 1.109464 2.178239 3.320367 20 H 3.709724 3.320107 2.178245 1.109466 2.133662 21 H 3.443916 3.930571 3.542958 2.192604 1.088728 22 H 3.686471 3.311761 2.175384 1.111260 2.127378 23 H 3.205443 2.127356 1.111263 2.175390 3.311494 16 17 18 19 20 16 H 0.000000 17 H 2.452594 0.000000 18 H 4.302503 2.490389 0.000000 19 H 4.771744 4.145337 2.502364 0.000000 20 H 4.145188 4.771393 4.205868 2.277044 0.000000 21 H 2.490388 4.302502 5.018970 4.206168 2.502503 22 H 4.120054 4.747053 4.205604 2.877680 1.766679 23 H 4.746679 4.119890 2.512210 1.766680 2.877962 21 22 23 21 H 0.000000 22 H 2.512067 0.000000 23 H 4.205306 2.266404 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): 1.7761056 0.8672404 0.8304870 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 367.3616430189 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.547318244467E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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= 42 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 0.000334613 -0.000000062 -0.000013278 2 6 0.001045150 -0.000000138 -0.000609640 3 6 0.001045067 0.000000314 -0.000609639 4 1 -0.000024431 0.000000023 -0.000042229 5 1 0.000103647 -0.000001220 -0.000063821 6 1 0.000103631 0.000001241 -0.000063820 7 1 0.000014286 -0.000000031 0.000060974 8 8 0.001033291 0.000010898 -0.000503557 9 8 0.001033503 -0.000010880 -0.000503581 10 6 -0.000743650 -0.000000929 0.000381668 11 6 -0.000743146 0.000000951 0.000381335 12 6 -0.000764361 -0.000001589 0.000396097 13 6 -0.000611993 -0.000000399 0.000284589 14 6 -0.000611552 0.000000317 0.000284243 15 6 -0.000765036 0.000001551 0.000396493 16 1 -0.000067271 -0.000000525 0.000035566 17 1 -0.000067174 0.000000527 0.000035504 18 1 -0.000071924 0.000000366 0.000038950 19 1 -0.000034921 0.000001533 0.000030390 20 1 -0.000034752 -0.000001611 0.000030422 21 1 -0.000072044 -0.000000380 0.000039022 22 1 -0.000050430 0.000000734 0.000007069 23 1 -0.000050503 -0.000000692 0.000007243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045150 RMS 0.000371910 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593648 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25066 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440570 -0.000440 0.358009 2 6 0 1.028193 0.673135 -1.312708 3 6 0 1.027908 -0.672253 -1.313176 4 1 0 2.081994 -0.000731 1.395752 5 1 0 0.545774 1.450855 -1.861591 6 1 0 0.545141 -1.449383 -1.862590 7 1 0 3.527950 -0.000616 0.212768 8 8 0 1.887580 -1.167065 -0.319846 9 8 0 1.888065 1.166891 -0.319023 10 6 0 -0.763319 0.730552 1.500286 11 6 0 -0.763455 -0.731416 1.499809 12 6 0 -1.443263 -1.421079 0.571738 13 6 0 -2.264776 -0.771206 -0.501862 14 6 0 -2.264361 0.771932 -0.501566 15 6 0 -1.442899 1.420948 0.572593 16 1 0 -0.180762 1.225478 2.274165 17 1 0 -0.180903 -1.226956 2.273298 18 1 0 -1.439583 -2.509573 0.549044 19 1 0 -1.915796 -1.137862 -1.489179 20 1 0 -1.914777 1.138787 -1.488599 21 1 0 -1.439010 2.509456 0.550609 22 1 0 -3.310524 1.133985 -0.405240 23 1 0 -3.311095 -1.132740 -0.405244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289063 0.000000 3 C 2.289063 1.345388 0.000000 4 H 1.097948 2.983345 2.983343 0.000000 5 H 3.259315 1.067169 2.245172 3.882958 0.000000 6 H 3.259317 2.245171 1.067169 3.882950 2.900238 7 H 1.097037 3.004963 3.004965 1.868219 3.911919 8 O 1.458183 2.260676 1.403774 2.083605 3.321284 9 O 1.458183 1.403775 2.260677 2.083603 2.064436 10 C 3.479088 3.335527 3.618276 2.939643 3.678964 11 C 3.479053 3.618427 3.335471 2.939610 4.216088 12 C 4.141022 3.747661 3.196925 3.888936 4.257389 13 C 4.844971 3.686086 3.392608 4.805099 3.832180 14 C 4.844771 3.392436 3.685568 4.804958 3.194912 15 C 4.140981 3.196854 3.747333 3.888911 3.143401 16 H 3.470722 3.825220 4.234534 2.719422 4.205131 17 H 3.470562 4.234583 3.825143 2.719268 4.979562 18 H 4.624699 4.436853 3.596126 4.405986 5.043589 19 H 4.866596 3.460913 2.985491 5.059468 3.591583 20 H 4.865886 2.984768 3.459773 5.058869 2.508151 21 H 4.624696 3.595985 4.436513 4.405992 3.298289 22 H 5.911392 4.456495 4.786317 5.797448 4.134295 23 H 5.911541 4.786867 4.456830 5.797451 4.865321 6 7 8 9 10 6 H 0.000000 7 H 3.911929 0.000000 8 O 2.064438 2.082089 0.000000 9 O 3.321285 2.082090 2.333956 0.000000 10 C 4.215818 4.539526 3.733777 3.245013 0.000000 11 C 3.678809 4.539460 3.244830 3.733936 1.461968 12 C 3.143327 5.182619 3.457450 4.311472 2.440091 13 C 3.194862 5.887290 4.175152 4.586473 2.918603 14 C 3.831440 5.887102 4.585994 4.175159 2.502449 15 C 4.256903 5.182631 4.311189 3.457578 1.341302 16 H 4.979413 4.416696 4.090378 3.317846 1.087755 17 H 4.205020 4.416479 3.317621 4.090386 2.183710 18 H 3.298350 5.575333 3.691520 5.034200 3.443923 19 H 2.508524 5.815868 3.979179 4.598968 3.708919 20 H 3.590222 5.815167 4.597919 3.978731 3.228923 21 H 5.043093 5.575418 5.033954 3.691634 2.126722 22 H 4.864547 6.959453 5.685280 5.199408 3.206563 23 H 4.134571 6.959611 5.199490 5.685684 3.687013 11 12 13 14 15 11 C 0.000000 12 C 1.341302 0.000000 13 C 2.502446 1.499945 0.000000 14 C 2.918608 2.575943 1.543138 0.000000 15 C 2.440091 2.842028 2.575941 1.499946 0.000000 16 H 2.183710 3.390638 4.004520 3.500252 2.127568 17 H 1.087755 2.127568 3.500249 4.004524 3.390638 18 H 2.126722 1.088737 2.192548 3.542925 3.930593 19 H 3.229108 2.133279 1.109513 2.178117 3.319947 20 H 3.708609 3.319673 2.178123 1.109516 2.133259 21 H 3.443923 3.930594 3.542926 2.192547 1.088737 22 H 3.687343 3.312024 2.175472 1.111224 2.127564 23 H 3.206362 2.127541 1.111227 2.175478 3.311743 16 17 18 19 20 16 H 0.000000 17 H 2.452433 0.000000 18 H 4.302473 2.490469 0.000000 19 H 4.770584 4.144156 2.502543 0.000000 20 H 4.143997 4.770212 4.205749 2.276649 0.000000 21 H 2.490468 4.302472 5.019029 4.206066 2.502690 22 H 4.121043 4.747961 4.205543 2.877756 1.766861 23 H 4.747568 4.120870 2.511751 1.766862 2.878054 21 22 23 21 H 0.000000 22 H 2.511600 0.000000 23 H 4.205229 2.266725 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): 1.7727716 0.8594314 0.8240479 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 366.8351331187 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000412 0.000000 0.000232 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) = -0.549500201647E-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 0.000316485 -0.000000055 -0.000029889 2 6 0.000929976 -0.000000051 -0.000537106 3 6 0.000929897 0.000000211 -0.000537094 4 1 -0.000016632 0.000000021 -0.000038464 5 1 0.000092371 -0.000001182 -0.000056017 6 1 0.000092355 0.000001202 -0.000056015 7 1 0.000013430 -0.000000025 0.000049450 8 8 0.000916872 0.000009808 -0.000441819 9 8 0.000917083 -0.000009779 -0.000441846 10 6 -0.000672142 -0.000000813 0.000345442 11 6 -0.000671619 0.000000821 0.000345092 12 6 -0.000677859 -0.000001243 0.000348281 13 6 -0.000545345 -0.000000437 0.000251338 14 6 -0.000544793 0.000000369 0.000250906 15 6 -0.000678525 0.000001205 0.000348678 16 1 -0.000061020 -0.000000465 0.000032273 17 1 -0.000060917 0.000000465 0.000032206 18 1 -0.000062963 0.000000294 0.000033682 19 1 -0.000031995 0.000001251 0.000026749 20 1 -0.000031797 -0.000001342 0.000026781 21 1 -0.000063085 -0.000000309 0.000033758 22 1 -0.000044843 0.000000582 0.000006705 23 1 -0.000044933 -0.000000528 0.000006907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929976 RMS 0.000330991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005607740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.50853 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.445240 -0.000441 0.357482 2 6 0 1.041410 0.673138 -1.320390 3 6 0 1.041124 -0.672254 -1.320859 4 1 0 2.078570 -0.000728 1.392459 5 1 0 0.561149 1.450795 -1.871268 6 1 0 0.560513 -1.449320 -1.872266 7 1 0 3.533647 -0.000621 0.220521 8 8 0 1.897341 -1.167048 -0.324583 9 8 0 1.897828 1.166875 -0.323761 10 6 0 -0.772977 0.730546 1.505218 11 6 0 -0.773106 -0.731410 1.504736 12 6 0 -1.452904 -1.421077 0.576695 13 6 0 -2.272554 -0.771200 -0.498275 14 6 0 -2.272130 0.771925 -0.497986 15 6 0 -1.452550 1.420945 0.577556 16 1 0 -0.191227 1.225397 2.279747 17 1 0 -0.191349 -1.226875 2.278868 18 1 0 -1.450209 -2.509597 0.554704 19 1 0 -1.921066 -1.137690 -1.484818 20 1 0 -1.920007 1.138598 -1.484237 21 1 0 -1.449658 2.509479 0.556283 22 1 0 -3.318418 1.134140 -0.404037 23 1 0 -3.319001 -1.132882 -0.404002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289039 0.000000 3 C 2.289039 1.345392 0.000000 4 H 1.098010 2.981501 2.981499 0.000000 5 H 3.259327 1.067178 2.245142 3.880902 0.000000 6 H 3.259328 2.245141 1.067178 3.880895 2.900115 7 H 1.096991 3.006593 3.006595 1.868339 3.913814 8 O 1.458211 2.260649 1.403743 2.083598 3.321257 9 O 1.458210 1.403744 2.260650 2.083597 2.064485 10 C 3.494076 3.358476 3.639440 2.945980 3.701258 11 C 3.494032 3.639582 3.358409 2.945939 4.235523 12 C 4.154731 3.769121 3.222052 3.892836 4.277450 13 C 4.856333 3.707337 3.415684 4.806328 3.853861 14 C 4.856125 3.415502 3.706807 4.806180 3.220906 15 C 4.154700 3.221995 3.768802 3.892817 3.170585 16 H 3.485505 3.845176 4.252544 2.728120 4.224666 17 H 3.485322 4.252576 3.845078 2.727946 4.995978 18 H 4.637811 4.455777 3.619435 4.410050 5.061186 19 H 4.873605 3.475974 3.003012 5.056530 3.607074 20 H 4.872855 3.002247 3.474791 5.055894 2.530492 21 H 4.637828 3.619319 4.455455 4.410070 3.325231 22 H 5.923423 4.478875 4.807205 5.800242 4.159816 23 H 5.923576 4.807771 4.479229 5.800243 4.887107 6 7 8 9 10 6 H 0.000000 7 H 3.913823 0.000000 8 O 2.064487 2.082112 0.000000 9 O 3.321258 2.082113 2.333923 0.000000 10 C 4.235258 4.553248 3.752284 3.266305 0.000000 11 C 3.701092 4.553173 3.266110 3.752435 1.461955 12 C 3.170497 5.197138 3.478645 4.328477 2.440069 13 C 3.220864 5.901054 4.192241 4.602029 2.918554 14 C 3.853108 5.900858 4.601540 4.192241 2.502399 15 C 4.276970 5.197161 4.328202 3.478786 1.341278 16 H 4.995842 4.429246 4.107122 3.338537 1.087753 17 H 4.224535 4.429005 3.338288 4.107112 2.183648 18 H 3.325264 5.589764 3.712368 5.049504 3.443929 19 H 2.530902 5.827092 3.990894 4.609015 3.707928 20 H 3.605671 5.826351 4.607922 3.990409 3.227852 21 H 5.060704 5.589872 5.049275 3.712509 2.126729 22 H 4.886314 6.973417 5.701396 5.216966 3.207400 23 H 4.160115 6.973581 5.217058 5.701808 3.687780 11 12 13 14 15 11 C 0.000000 12 C 1.341278 0.000000 13 C 2.502396 1.499909 0.000000 14 C 2.918559 2.575913 1.543125 0.000000 15 C 2.440069 2.842023 2.575912 1.499910 0.000000 16 H 2.183648 3.390581 4.004464 3.500228 2.127588 17 H 1.087753 2.127587 3.500225 4.004468 3.390581 18 H 2.126730 1.088745 2.192496 3.542894 3.930609 19 H 3.228050 2.132913 1.109560 2.178006 3.319564 20 H 3.707597 3.319272 2.178013 1.109563 2.132891 21 H 3.443929 3.930610 3.542895 2.192496 1.088745 22 H 3.688130 3.312267 2.175553 1.111191 2.127733 23 H 3.207187 2.127708 1.111194 2.175560 3.311968 16 17 18 19 20 16 H 0.000000 17 H 2.452272 0.000000 18 H 4.302440 2.490551 0.000000 19 H 4.769536 4.143091 2.502696 0.000000 20 H 4.142921 4.769138 4.205630 2.276288 0.000000 21 H 2.490551 4.302438 5.019076 4.205967 2.502851 22 H 4.121935 4.748782 4.205497 2.877827 1.767033 23 H 4.748364 4.121751 2.511343 1.767033 2.878145 21 22 23 21 H 0.000000 22 H 2.511182 0.000000 23 H 4.205162 2.267022 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): 1.7695221 0.8516841 0.8176212 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 366.3105645199 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.551438802929E-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=1.99D-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 0.000296539 -0.000000038 -0.000041580 2 6 0.000825172 0.000000025 -0.000472125 3 6 0.000825075 0.000000129 -0.000472103 4 1 -0.000010363 0.000000018 -0.000034696 5 1 0.000082138 -0.000001152 -0.000049024 6 1 0.000082120 0.000001168 -0.000049021 7 1 0.000012631 -0.000000022 0.000039740 8 8 0.000809971 0.000008740 -0.000386246 9 8 0.000810184 -0.000008713 -0.000386282 10 6 -0.000603906 -0.000000683 0.000310527 11 6 -0.000603349 0.000000681 0.000310146 12 6 -0.000600141 -0.000000996 0.000306059 13 6 -0.000484122 -0.000000481 0.000221235 14 6 -0.000483448 0.000000426 0.000220713 15 6 -0.000600808 0.000000953 0.000306456 16 1 -0.000054976 -0.000000403 0.000029049 17 1 -0.000054859 0.000000402 0.000028974 18 1 -0.000055192 0.000000254 0.000029219 19 1 -0.000029048 0.000001033 0.000023551 20 1 -0.000028817 -0.000001137 0.000023586 21 1 -0.000055318 -0.000000268 0.000029299 22 1 -0.000039686 0.000000454 0.000006145 23 1 -0.000039796 -0.000000388 0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825172 RMS 0.000293575 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76641 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450163 -0.000442 0.356728 2 6 0 1.054628 0.673142 -1.328013 3 6 0 1.054340 -0.672255 -1.328482 4 1 0 2.075922 -0.000725 1.389054 5 1 0 0.576530 1.450739 -1.880873 6 1 0 0.575891 -1.449260 -1.881870 7 1 0 3.539478 -0.000626 0.227535 8 8 0 1.907064 -1.167032 -0.329248 9 8 0 1.907553 1.166859 -0.328426 10 6 0 -0.782750 0.730540 1.510209 11 6 0 -0.782868 -0.731404 1.509720 12 6 0 -1.462530 -1.421074 0.581611 13 6 0 -2.280341 -0.771195 -0.494714 14 6 0 -2.279904 0.771919 -0.494435 15 6 0 -1.462187 1.420941 0.582479 16 1 0 -0.201837 1.225317 2.285410 17 1 0 -0.201935 -1.226794 2.284514 18 1 0 -1.460726 -2.509616 0.560254 19 1 0 -1.926430 -1.137534 -1.480497 20 1 0 -1.925318 1.138422 -1.479917 21 1 0 -1.460200 2.509497 0.561850 22 1 0 -3.326311 1.134286 -0.402804 23 1 0 -3.326910 -1.133012 -0.402718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289014 0.000000 3 C 2.289014 1.345397 0.000000 4 H 1.098067 2.979864 2.979862 0.000000 5 H 3.259338 1.067187 2.245115 3.879091 0.000000 6 H 3.259339 2.245114 1.067188 3.879083 2.899999 7 H 1.096950 3.008018 3.008020 1.868455 3.915470 8 O 1.458237 2.260624 1.403713 2.083590 3.321233 9 O 1.458236 1.403714 2.260625 2.083588 2.064534 10 C 3.509497 3.381532 3.660723 2.953206 3.723676 11 C 3.509442 3.660856 3.381452 2.953156 4.255095 12 C 4.168684 3.790579 3.247124 3.897434 4.297546 13 C 4.867923 3.728607 3.438757 4.808245 3.875582 14 C 4.867704 3.438563 3.728063 4.808089 3.246879 15 C 4.168665 3.247082 3.790270 3.897424 3.197712 16 H 3.500771 3.865285 4.270711 2.737667 4.244360 17 H 3.500560 4.270721 3.865162 2.737467 5.012548 18 H 4.651067 4.474651 3.642633 4.414670 5.078772 19 H 4.880875 3.491204 3.020693 5.054253 3.622743 20 H 4.880072 3.019874 3.489963 5.053569 2.552949 21 H 4.651108 3.642546 4.474350 4.414707 3.352034 22 H 5.935667 4.501255 4.828102 5.803716 4.185331 23 H 5.935827 4.828690 4.501632 5.803715 4.908927 6 7 8 9 10 6 H 0.000000 7 H 3.915480 0.000000 8 O 2.064536 2.082136 0.000000 9 O 3.321234 2.082137 2.333892 0.000000 10 C 4.254836 4.567440 3.770872 3.287656 0.000000 11 C 3.723496 4.567353 3.287447 3.771014 1.461943 12 C 3.197607 5.211826 3.499766 4.345460 2.440048 13 C 3.246849 5.914872 4.209326 4.617593 2.918510 14 C 3.874812 5.914666 4.617089 4.209315 2.502354 15 C 4.297073 5.211861 4.345193 3.499922 1.341258 16 H 5.012429 4.442435 4.123983 3.359328 1.087750 17 H 4.244203 4.442165 3.359048 4.123951 2.183586 18 H 3.352034 5.604264 3.733062 5.064734 3.443933 19 H 2.553406 5.838329 4.002739 4.619191 3.707024 20 H 3.621285 5.837535 4.618041 4.002204 3.226869 21 H 5.078306 5.604397 5.064523 3.733233 2.126738 22 H 4.908108 6.987447 5.717490 5.234494 3.208167 23 H 4.185661 6.987618 5.234600 5.717914 3.688477 11 12 13 14 15 11 C 0.000000 12 C 1.341258 0.000000 13 C 2.502351 1.499877 0.000000 14 C 2.918515 2.575886 1.543114 0.000000 15 C 2.440049 2.842015 2.575885 1.499878 0.000000 16 H 2.183586 3.390525 4.004413 3.500210 2.127610 17 H 1.087750 2.127610 3.500207 4.004418 3.390525 18 H 2.126738 1.088753 2.192449 3.542864 3.930620 19 H 3.227084 2.132577 1.109606 2.177905 3.319215 20 H 3.706665 3.318899 2.177913 1.109609 2.132554 21 H 3.443933 3.930621 3.542866 2.192448 1.088753 22 H 3.688855 3.312494 2.175629 1.111159 2.127889 23 H 3.207937 2.127862 1.111163 2.175637 3.312172 16 17 18 19 20 16 H 0.000000 17 H 2.452111 0.000000 18 H 4.302405 2.490634 0.000000 19 H 4.768578 4.142120 2.502829 0.000000 20 H 4.141935 4.768148 4.205511 2.275956 0.000000 21 H 2.490634 4.302403 5.019113 4.205875 2.502997 22 H 4.122756 4.749537 4.205462 2.877891 1.767193 23 H 4.749087 4.122557 2.510976 1.767194 2.878234 21 22 23 21 H 0.000000 22 H 2.510803 0.000000 23 H 4.205100 2.267298 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): 1.7663549 0.8440023 0.8112115 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 365.7881838415 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.553155365263E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000275010 -0.000000030 -0.000048965 2 6 0.000729785 0.000000090 -0.000413812 3 6 0.000729688 0.000000057 -0.000413788 4 1 -0.000005495 0.000000016 -0.000031075 5 1 0.000072840 -0.000001127 -0.000042748 6 1 0.000072819 0.000001142 -0.000042744 7 1 0.000011775 -0.000000018 0.000031717 8 8 0.000712472 0.000007766 -0.000336558 9 8 0.000712694 -0.000007733 -0.000336609 10 6 -0.000539466 -0.000000553 0.000277339 11 6 -0.000538867 0.000000542 0.000276923 12 6 -0.000529820 -0.000000811 0.000268379 13 6 -0.000428203 -0.000000523 0.000194170 14 6 -0.000427393 0.000000480 0.000193549 15 6 -0.000530507 0.000000765 0.000268791 16 1 -0.000049212 -0.000000345 0.000025951 17 1 -0.000049086 0.000000342 0.000025871 18 1 -0.000048339 0.000000229 0.000025355 19 1 -0.000026217 0.000000858 0.000020716 20 1 -0.000025950 -0.000000979 0.000020757 21 1 -0.000048470 -0.000000245 0.000025439 22 1 -0.000034961 0.000000347 0.000005535 23 1 -0.000035096 -0.000000269 0.000005805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729785 RMS 0.000259422 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609176 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02429 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455317 -0.000442 0.355771 2 6 0 1.067850 0.673146 -1.335584 3 6 0 1.067560 -0.672256 -1.336052 4 1 0 2.073991 -0.000723 1.385556 5 1 0 0.591924 1.450686 -1.890416 6 1 0 0.591279 -1.449203 -1.891411 7 1 0 3.545437 -0.000631 0.233869 8 8 0 1.916745 -1.167018 -0.333843 9 8 0 1.917238 1.166846 -0.333022 10 6 0 -0.792617 0.730534 1.515245 11 6 0 -0.792723 -0.731398 1.514747 12 6 0 -1.472146 -1.421070 0.586491 13 6 0 -2.288136 -0.771191 -0.491175 14 6 0 -2.287682 0.771913 -0.490908 15 6 0 -1.471816 1.420936 0.587368 16 1 0 -0.212566 1.225237 2.291134 17 1 0 -0.212635 -1.226714 2.290217 18 1 0 -1.471154 -2.509631 0.565709 19 1 0 -1.931882 -1.137394 -1.476212 20 1 0 -1.930699 1.138256 -1.475634 21 1 0 -1.470660 2.509512 0.567326 22 1 0 -3.334204 1.134426 -0.401548 23 1 0 -3.334826 -1.133128 -0.401395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288988 0.000000 3 C 2.288989 1.345403 0.000000 4 H 1.098119 2.978426 2.978424 0.000000 5 H 3.259350 1.067198 2.245091 3.877512 0.000000 6 H 3.259352 2.245090 1.067199 3.877505 2.899890 7 H 1.096915 3.009252 3.009254 1.868565 3.916906 8 O 1.458262 2.260600 1.403684 2.083580 3.321212 9 O 1.458261 1.403685 2.260601 2.083578 2.064582 10 C 3.525305 3.404681 3.682114 2.961249 3.746211 11 C 3.525235 3.682236 3.404585 2.961186 4.274795 12 C 4.182867 3.812046 3.272155 3.902689 4.317689 13 C 4.879725 3.749904 3.461835 4.810810 3.897353 14 C 4.879492 3.461622 3.749338 4.810642 3.272841 15 C 4.182861 3.272131 3.811749 3.902687 3.224798 16 H 3.516464 3.885531 4.289019 2.747980 4.264199 17 H 3.516218 4.289003 3.885376 2.747749 5.029262 18 H 4.664470 4.493499 3.665748 4.419822 5.096367 19 H 4.888388 3.506597 3.038527 5.052599 3.638588 20 H 4.887516 3.037637 3.505280 5.051853 2.575516 21 H 4.664538 3.665697 4.493223 4.419878 3.378736 22 H 5.948110 4.523636 4.849012 5.807829 4.210846 23 H 5.948280 4.849628 4.524045 5.807825 4.930786 6 7 8 9 10 6 H 0.000000 7 H 3.916916 0.000000 8 O 2.064584 2.082161 0.000000 9 O 3.321213 2.082162 2.333864 0.000000 10 C 4.274544 4.582056 3.789521 3.309044 0.000000 11 C 3.746014 4.581954 3.308817 3.789653 1.461932 12 C 3.224673 5.226675 3.520815 4.362423 2.440029 13 C 3.272827 5.928746 4.226401 4.633160 2.918471 14 C 3.896560 5.928525 4.632638 4.226376 2.502315 15 C 4.317222 5.226724 4.362166 3.520990 1.341239 16 H 5.029163 4.456196 4.140937 3.380188 1.087747 17 H 4.264011 4.455889 3.379869 4.140878 2.183525 18 H 3.378695 5.618843 3.753621 5.079902 3.443937 19 H 2.576035 5.849584 4.014700 4.629485 3.706196 20 H 3.637057 5.848720 4.628261 4.014100 3.225961 21 H 5.095920 5.619007 5.079714 3.753829 2.126747 22 H 4.929934 7.001541 5.733559 5.251989 3.208876 23 H 4.211217 7.001724 5.252115 5.733998 3.689115 11 12 13 14 15 11 C 0.000000 12 C 1.341239 0.000000 13 C 2.502313 1.499849 0.000000 14 C 2.918476 2.575861 1.543104 0.000000 15 C 2.440029 2.842007 2.575860 1.499850 0.000000 16 H 2.183524 3.390471 4.004367 3.500196 2.127634 17 H 1.087747 2.127634 3.500193 4.004371 3.390470 18 H 2.126748 1.088760 2.192405 3.542837 3.930628 19 H 3.226198 2.132269 1.109649 2.177813 3.318897 20 H 3.705802 3.318550 2.177822 1.109652 2.132243 21 H 3.443937 3.930629 3.542838 2.192404 1.088760 22 H 3.689527 3.312709 2.175699 1.111130 2.128034 23 H 3.208625 2.128005 1.111134 2.175708 3.312356 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.302368 2.490718 0.000000 19 H 4.767701 4.141229 2.502948 0.000000 20 H 4.141025 4.767228 4.205395 2.275650 0.000000 21 H 2.490717 4.302367 5.019143 4.205793 2.503131 22 H 4.123518 4.750240 4.205437 2.877947 1.767343 23 H 4.749748 4.123301 2.510642 1.767343 2.878324 21 22 23 21 H 0.000000 22 H 2.510453 0.000000 23 H 4.205040 2.267555 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): 1.7632679 0.8363891 0.8048233 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 365.2682260622 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.554669569357E-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=3.94D-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 0.000252282 -0.000000021 -0.000052742 2 6 0.000643053 0.000000139 -0.000361464 3 6 0.000642950 0.000000004 -0.000361432 4 1 -0.000001850 0.000000016 -0.000027697 5 1 0.000064394 -0.000001108 -0.000037115 6 1 0.000064370 0.000001121 -0.000037108 7 1 0.000010798 -0.000000016 0.000025196 8 8 0.000623995 0.000006907 -0.000292314 9 8 0.000624234 -0.000006870 -0.000292381 10 6 -0.000479092 -0.000000434 0.000246119 11 6 -0.000478431 0.000000412 0.000245653 12 6 -0.000465957 -0.000000666 0.000234541 13 6 -0.000377360 -0.000000550 0.000169958 14 6 -0.000376392 0.000000521 0.000169219 15 6 -0.000466673 0.000000617 0.000234972 16 1 -0.000043778 -0.000000291 0.000023017 17 1 -0.000043635 0.000000285 0.000022928 18 1 -0.000042221 0.000000211 0.000021956 19 1 -0.000023576 0.000000711 0.000018185 20 1 -0.000023266 -0.000000854 0.000018235 21 1 -0.000042363 -0.000000227 0.000022049 22 1 -0.000030658 0.000000261 0.000004955 23 1 -0.000030823 -0.000000167 0.000005268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643053 RMS 0.000228303 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648392 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28217 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460677 -0.000443 0.354635 2 6 0 1.081079 0.673151 -1.343109 3 6 0 1.080786 -0.672258 -1.343575 4 1 0 2.072707 -0.000720 1.381986 5 1 0 0.607336 1.450638 -1.899904 6 1 0 0.606685 -1.449149 -1.900896 7 1 0 3.551513 -0.000636 0.239594 8 8 0 1.926385 -1.167005 -0.338371 9 8 0 1.926882 1.166834 -0.337551 10 6 0 -0.802562 0.730528 1.520315 11 6 0 -0.802652 -0.731393 1.519806 12 6 0 -1.481753 -1.421066 0.591337 13 6 0 -2.295946 -0.771187 -0.487652 14 6 0 -2.295468 0.771908 -0.487403 15 6 0 -1.481439 1.420931 0.592225 16 1 0 -0.223392 1.225158 2.296904 17 1 0 -0.223422 -1.226636 2.295959 18 1 0 -1.481505 -2.509644 0.571081 19 1 0 -1.937427 -1.137271 -1.471957 20 1 0 -1.936150 1.138097 -1.471383 21 1 0 -1.481048 2.509523 0.572725 22 1 0 -3.342099 1.134562 -0.400268 23 1 0 -3.342752 -1.133232 -0.400026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288964 0.000000 3 C 2.288964 1.345409 0.000000 4 H 1.098166 2.977174 2.977172 0.000000 5 H 3.259364 1.067210 2.245070 3.876151 0.000000 6 H 3.259365 2.245069 1.067211 3.876143 2.899787 7 H 1.096885 3.010312 3.010314 1.868669 3.918140 8 O 1.458285 2.260578 1.403655 2.083569 3.321194 9 O 1.458285 1.403656 2.260579 2.083567 2.064628 10 C 3.541448 3.427913 3.703603 2.970022 3.768855 11 C 3.541360 3.703710 3.427797 2.969945 4.294618 12 C 4.197255 3.833527 3.297151 3.908541 4.337886 13 C 4.891724 3.771235 3.484927 4.813969 3.919185 14 C 4.891470 3.484689 3.770642 4.813785 3.298804 15 C 4.197265 3.297148 3.833244 3.908550 3.251856 16 H 3.532525 3.905899 4.307454 2.758972 4.284174 17 H 3.532234 4.307404 3.905702 2.758701 5.046109 18 H 4.678006 4.512332 3.688798 4.425459 5.113986 19 H 4.896135 3.522159 3.056522 5.051526 3.654618 20 H 4.895172 3.055536 3.520742 5.050698 2.598199 21 H 4.678108 3.688791 4.512087 4.425540 3.405361 22 H 5.960732 4.546026 4.869942 5.812522 4.236373 23 H 5.960916 4.870596 4.546479 5.812516 4.952697 6 7 8 9 10 6 H 0.000000 7 H 3.918150 0.000000 8 O 2.064630 2.082187 0.000000 9 O 3.321195 2.082188 2.333839 0.000000 10 C 4.294375 4.597044 3.808214 3.330449 0.000000 11 C 3.768635 4.596923 3.330199 3.808333 1.461921 12 C 3.251705 5.241670 3.541794 4.379366 2.440011 13 C 3.298812 5.942677 4.243470 4.648734 2.918437 14 C 3.918361 5.942435 4.648186 4.243426 2.502281 15 C 4.337428 5.241736 4.379119 3.541991 1.341224 16 H 5.046036 4.470459 4.157964 3.401093 1.087744 17 H 4.283946 4.470106 3.400724 4.157870 2.183464 18 H 3.405269 5.633496 3.774055 5.095017 3.443940 19 H 2.598800 5.860871 4.026778 4.639898 3.705440 20 H 3.652990 5.859915 4.638576 4.026092 3.225118 21 H 5.113562 5.633697 5.094856 3.774308 2.126757 22 H 4.951802 7.015695 5.749606 5.269453 3.209537 23 H 4.236799 7.015894 5.269606 5.750064 3.689698 11 12 13 14 15 11 C 0.000000 12 C 1.341224 0.000000 13 C 2.502278 1.499823 0.000000 14 C 2.918441 2.575839 1.543095 0.000000 15 C 2.440011 2.841997 2.575838 1.499824 0.000000 16 H 2.183464 3.390417 4.004326 3.500186 2.127660 17 H 1.087744 2.127660 3.500183 4.004330 3.390417 18 H 2.126757 1.088767 2.192364 3.542810 3.930632 19 H 3.225384 2.131986 1.109690 2.177729 3.318610 20 H 3.704999 3.318223 2.177739 1.109694 2.131956 21 H 3.443940 3.930633 3.542812 2.192364 1.088767 22 H 3.690157 3.312914 2.175765 1.111102 2.128170 23 H 3.209258 2.128137 1.111106 2.175774 3.312521 16 17 18 19 20 16 H 0.000000 17 H 2.451794 0.000000 18 H 4.302332 2.490801 0.000000 19 H 4.766897 4.140410 2.503054 0.000000 20 H 4.140182 4.766368 4.205279 2.275368 0.000000 21 H 2.490801 4.302330 5.019168 4.205724 2.503259 22 H 4.124230 4.750899 4.205421 2.877994 1.767482 23 H 4.750351 4.123988 2.510339 1.767482 2.878414 21 22 23 21 H 0.000000 22 H 2.510128 0.000000 23 H 4.204979 2.267794 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): 1.7602594 0.8288474 0.7984608 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 364.7509106480 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.555999606914E-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=3.94D-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=6.68D-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 0.000228826 -0.000000014 -0.000053629 2 6 0.000564308 0.000000162 -0.000314523 3 6 0.000564180 -0.000000021 -0.000314468 4 1 0.000000766 0.000000016 -0.000024611 5 1 0.000056735 -0.000001096 -0.000032057 6 1 0.000056710 0.000001107 -0.000032050 7 1 0.000009688 -0.000000015 0.000019966 8 8 0.000544003 0.000006184 -0.000252973 9 8 0.000544260 -0.000006137 -0.000253054 10 6 -0.000422882 -0.000000328 0.000216979 11 6 -0.000422145 0.000000298 0.000216455 12 6 -0.000407887 -0.000000552 0.000204056 13 6 -0.000331303 -0.000000563 0.000148383 14 6 -0.000330143 0.000000550 0.000147501 15 6 -0.000408662 0.000000498 0.000204526 16 1 -0.000038684 -0.000000244 0.000020254 17 1 -0.000038521 0.000000235 0.000020153 18 1 -0.000036713 0.000000192 0.000018933 19 1 -0.000021151 0.000000582 0.000015915 20 1 -0.000020787 -0.000000750 0.000015977 21 1 -0.000036869 -0.000000211 0.000019036 22 1 -0.000026763 0.000000188 0.000004432 23 1 -0.000026966 -0.000000078 0.000004799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564308 RMS 0.000200004 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005745653 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.54005 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466216 -0.000443 0.353347 2 6 0 1.094320 0.673156 -1.350594 3 6 0 1.094024 -0.672259 -1.351060 4 1 0 2.071992 -0.000716 1.378359 5 1 0 0.622776 1.450593 -1.909346 6 1 0 0.622116 -1.449099 -1.910335 7 1 0 3.557690 -0.000641 0.244786 8 8 0 1.935982 -1.166994 -0.342837 9 8 0 1.936484 1.166823 -0.342019 10 6 0 -0.812570 0.730522 1.525409 11 6 0 -0.812641 -0.731388 1.524886 12 6 0 -1.491347 -1.421062 0.596149 13 6 0 -2.303777 -0.771184 -0.484136 14 6 0 -2.303267 0.771903 -0.483912 15 6 0 -1.491053 1.420925 0.597051 16 1 0 -0.234293 1.225080 2.302705 17 1 0 -0.234273 -1.226559 2.301724 18 1 0 -1.491778 -2.509655 0.576371 19 1 0 -1.943082 -1.137165 -1.467729 20 1 0 -1.941678 1.137942 -1.467160 21 1 0 -1.491371 2.509532 0.578049 22 1 0 -3.350001 1.134695 -0.398955 23 1 0 -3.350696 -1.133321 -0.398593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288941 0.000000 3 C 2.288941 1.345415 0.000000 4 H 1.098209 2.976093 2.976091 0.000000 5 H 3.259380 1.067223 2.245052 3.874988 0.000000 6 H 3.259381 2.245051 1.067224 3.874979 2.899692 7 H 1.096859 3.011217 3.011219 1.868766 3.919194 8 O 1.458308 2.260558 1.403627 2.083559 3.321178 9 O 1.458307 1.403628 2.260559 2.083558 2.064671 10 C 3.557875 3.451219 3.725180 2.979434 3.791604 11 C 3.557764 3.725270 3.451077 2.979338 4.314559 12 C 4.211818 3.855027 3.322118 3.914922 4.358144 13 C 4.903902 3.792615 3.508047 4.817662 3.941095 14 C 4.903620 3.507775 3.791983 4.817456 3.324787 15 C 4.211847 3.322143 3.854760 3.914945 3.278899 16 H 3.548895 3.926376 4.326005 2.770549 4.304276 17 H 3.548545 4.325911 3.926124 2.770226 5.063081 18 H 4.691652 4.531157 3.711790 4.431525 5.131636 19 H 4.904117 3.537908 3.074697 5.050995 3.670850 20 H 4.903029 3.073581 3.536353 5.050056 2.621012 21 H 4.691797 3.711837 4.530951 4.431636 3.431924 22 H 5.973514 4.568438 4.890904 5.817732 4.261928 23 H 5.973716 4.891608 4.568950 5.817722 4.974682 6 7 8 9 10 6 H 0.000000 7 H 3.919205 0.000000 8 O 2.064674 2.082214 0.000000 9 O 3.321179 2.082215 2.333818 0.000000 10 C 4.314326 4.612349 3.826938 3.351857 0.000000 11 C 3.791356 4.612205 3.351578 3.827040 1.461910 12 C 3.278715 5.256788 3.562700 4.396286 2.439995 13 C 3.324825 5.956665 4.260539 4.664321 2.918406 14 C 3.940228 5.956394 4.663738 4.260468 2.502251 15 C 4.357695 5.256875 4.396053 3.562924 1.341210 16 H 5.063040 4.485148 4.175046 3.422022 1.087741 17 H 4.303994 4.484735 3.421587 4.174906 2.183405 18 H 3.431768 5.648205 3.794367 5.110080 3.443943 19 H 2.621725 5.872213 4.038986 4.650443 3.704752 20 H 3.669091 5.871131 4.648987 4.038183 3.224337 21 H 5.131242 5.648455 5.109953 3.794678 2.126767 22 H 4.973728 7.029906 5.765634 5.286889 3.210154 23 H 4.262431 7.030127 5.287079 5.766120 3.690227 11 12 13 14 15 11 C 0.000000 12 C 1.341210 0.000000 13 C 2.502248 1.499800 0.000000 14 C 2.918410 2.575818 1.543087 0.000000 15 C 2.439995 2.841987 2.575817 1.499801 0.000000 16 H 2.183405 3.390366 4.004288 3.500179 2.127687 17 H 1.087741 2.127687 3.500176 4.004292 3.390366 18 H 2.126768 1.088773 2.192327 3.542786 3.930634 19 H 3.224640 2.131726 1.109729 2.177652 3.318354 20 H 3.704249 3.317913 2.177663 1.109734 2.131692 21 H 3.443943 3.930636 3.542787 2.192326 1.088773 22 H 3.690749 3.313113 2.175825 1.111075 2.128296 23 H 3.209836 2.128259 1.111080 2.175836 3.312665 16 17 18 19 20 16 H 0.000000 17 H 2.451640 0.000000 18 H 4.302295 2.490883 0.000000 19 H 4.766166 4.139661 2.503148 0.000000 20 H 4.139400 4.765563 4.205163 2.275108 0.000000 21 H 2.490883 4.302294 5.019187 4.205669 2.503380 22 H 4.124896 4.751520 4.205417 2.878028 1.767610 23 H 4.750898 4.124621 2.510065 1.767610 2.878507 21 22 23 21 H 0.000000 22 H 2.509825 0.000000 23 H 4.204913 2.268015 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): 1.7573278 0.8213796 0.7921274 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 364.2364373839 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.557162313453E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.000205138 -0.000000007 -0.000052293 2 6 0.000492996 0.000000193 -0.000272424 3 6 0.000492867 -0.000000050 -0.000272369 4 1 0.000002548 0.000000016 -0.000021841 5 1 0.000049807 -0.000001090 -0.000027531 6 1 0.000049776 0.000001099 -0.000027521 7 1 0.000008447 -0.000000014 0.000015818 8 8 0.000471801 0.000005598 -0.000218039 9 8 0.000472098 -0.000005544 -0.000218150 10 6 -0.000370792 -0.000000237 0.000189917 11 6 -0.000369946 0.000000196 0.000189308 12 6 -0.000355112 -0.000000461 0.000176595 13 6 -0.000289720 -0.000000558 0.000129199 14 6 -0.000288315 0.000000565 0.000128136 15 6 -0.000355976 0.000000401 0.000177116 16 1 -0.000033950 -0.000000198 0.000017688 17 1 -0.000033759 0.000000186 0.000017572 18 1 -0.000031768 0.000000174 0.000016250 19 1 -0.000018945 0.000000468 0.000013869 20 1 -0.000018513 -0.000000671 0.000013950 21 1 -0.000031943 -0.000000197 0.000016367 22 1 -0.000023244 0.000000136 0.000003974 23 1 -0.000023496 -0.000000005 0.000004411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492996 RMS 0.000174315 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005928524 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79793 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471902 -0.000443 0.351932 2 6 0 1.107580 0.673162 -1.358049 3 6 0 1.107280 -0.672260 -1.358513 4 1 0 2.071762 -0.000712 1.374691 5 1 0 0.638255 1.450552 -1.918755 6 1 0 0.637583 -1.449052 -1.919738 7 1 0 3.563949 -0.000647 0.249525 8 8 0 1.945538 -1.166984 -0.347245 9 8 0 1.946047 1.166815 -0.346429 10 6 0 -0.822625 0.730516 1.530517 11 6 0 -0.822669 -0.731384 1.529975 12 6 0 -1.500925 -1.421057 0.600926 13 6 0 -2.311640 -0.771182 -0.480620 14 6 0 -2.311084 0.771898 -0.480429 15 6 0 -1.500657 1.420919 0.601846 16 1 0 -0.245247 1.225005 2.308520 17 1 0 -0.245159 -1.226485 2.307490 18 1 0 -1.501974 -2.509663 0.581578 19 1 0 -1.948871 -1.137078 -1.463523 20 1 0 -1.947291 1.137789 -1.462962 21 1 0 -1.501630 2.509539 0.583302 22 1 0 -3.357914 1.134828 -0.397600 23 1 0 -3.358669 -1.133392 -0.397071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288920 0.000000 3 C 2.288920 1.345422 0.000000 4 H 1.098247 2.975167 2.975165 0.000000 5 H 3.259397 1.067237 2.245037 3.874003 0.000000 6 H 3.259399 2.245036 1.067237 3.873993 2.899605 7 H 1.096838 3.011985 3.011988 1.868855 3.920089 8 O 1.458330 2.260538 1.403599 2.083551 3.321164 9 O 1.458329 1.403600 2.260539 2.083549 2.064712 10 C 3.574531 3.474593 3.746840 2.989391 3.814459 11 C 3.574389 3.746905 3.474415 2.989269 4.334615 12 C 4.226523 3.876549 3.347063 3.921758 4.378473 13 C 4.916244 3.814063 3.531217 4.821827 3.963107 14 C 4.915922 3.530897 3.813376 4.821591 3.350814 15 C 4.226576 3.347123 3.876305 3.921798 3.305942 16 H 3.565509 3.946948 4.344660 2.782616 4.324500 17 H 3.565081 4.344506 3.946622 2.782222 5.080167 18 H 4.705381 4.549978 3.734730 4.437956 5.149325 19 H 4.912337 3.553870 3.093080 5.050968 3.687315 20 H 4.911077 3.091783 3.552125 5.049876 2.643977 21 H 4.705582 3.734850 4.549825 4.438107 3.458446 22 H 5.986434 4.590887 4.911912 5.823389 4.287536 23 H 5.986663 4.912687 4.591482 5.823374 4.996768 6 7 8 9 10 6 H 0.000000 7 H 3.920102 0.000000 8 O 2.064714 2.082241 0.000000 9 O 3.321165 2.082242 2.333799 0.000000 10 C 4.334396 4.627912 3.845676 3.373252 0.000000 11 C 3.814172 4.627737 3.372933 3.845756 1.461901 12 C 3.305715 5.272001 3.583530 4.413182 2.439979 13 C 3.350894 5.970710 4.277618 4.679929 2.918379 14 C 3.962180 5.970399 4.679299 4.277509 2.502224 15 C 4.378035 5.272116 4.412967 3.583791 1.341198 16 H 5.080171 4.500184 4.192164 3.442951 1.087738 17 H 4.324145 4.499689 3.442428 4.191963 2.183348 18 H 3.458205 5.662949 3.814556 5.125088 3.443946 19 H 2.644845 5.883637 4.051345 4.661138 3.704135 20 H 3.685372 5.882381 4.659498 4.050378 3.223609 21 H 5.148970 5.663261 5.125008 3.814943 2.126778 22 H 4.995733 7.044165 5.781651 5.304305 3.210731 23 H 4.288145 7.044418 5.304547 5.782173 3.690700 11 12 13 14 15 11 C 0.000000 12 C 1.341198 0.000000 13 C 2.502221 1.499779 0.000000 14 C 2.918383 2.575799 1.543080 0.000000 15 C 2.439979 2.841977 2.575798 1.499780 0.000000 16 H 2.183347 3.390317 4.004253 3.500175 2.127715 17 H 1.087737 2.127714 3.500172 4.004257 3.390316 18 H 2.126778 1.088778 2.192291 3.542762 3.930635 19 H 3.223964 2.131490 1.109766 2.177582 3.318132 20 H 3.703546 3.317615 2.177595 1.109771 2.131449 21 H 3.443946 3.930636 3.542764 2.192290 1.088778 22 H 3.691309 3.313309 2.175881 1.111050 2.128414 23 H 3.210360 2.128371 1.111056 2.175894 3.312786 16 17 18 19 20 16 H 0.000000 17 H 2.451490 0.000000 18 H 4.302259 2.490964 0.000000 19 H 4.765509 4.138981 2.503227 0.000000 20 H 4.138675 4.764803 4.205040 2.274868 0.000000 21 H 2.490964 4.302258 5.019203 4.205632 2.503499 22 H 4.125520 4.752111 4.205428 2.878047 1.767729 23 H 4.751384 4.125198 2.509820 1.767728 2.878607 21 22 23 21 H 0.000000 22 H 2.509540 0.000000 23 H 4.204840 2.268221 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): 1.7544718 0.8139877 0.7858266 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 363.7249904509 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.558173286051E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=6.49D-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 0.000181657 0.000000002 -0.000049332 2 6 0.000428604 0.000000218 -0.000234776 3 6 0.000428452 -0.000000069 -0.000234701 4 1 0.000003670 0.000000017 -0.000019380 5 1 0.000043562 -0.000001093 -0.000023484 6 1 0.000043527 0.000001099 -0.000023472 7 1 0.000007106 -0.000000013 0.000012553 8 8 0.000406759 0.000005142 -0.000187005 9 8 0.000407102 -0.000005076 -0.000187147 10 6 -0.000322748 -0.000000156 0.000164925 11 6 -0.000321750 0.000000103 0.000164205 12 6 -0.000307249 -0.000000389 0.000151891 13 6 -0.000252289 -0.000000533 0.000112188 14 6 -0.000250562 0.000000565 0.000110887 15 6 -0.000308245 0.000000320 0.000152489 16 1 -0.000029567 -0.000000158 0.000015311 17 1 -0.000029339 0.000000139 0.000015175 18 1 -0.000027320 0.000000154 0.000013861 19 1 -0.000016950 0.000000361 0.000012020 20 1 -0.000016426 -0.000000610 0.000012129 21 1 -0.000027525 -0.000000183 0.000013998 22 1 -0.000020074 0.000000102 0.000003567 23 1 -0.000020396 0.000000057 0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428604 RMS 0.000151051 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006220539 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05581 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477703 -0.000443 0.350420 2 6 0 1.120870 0.673168 -1.365483 3 6 0 1.120564 -0.672261 -1.365943 4 1 0 2.071934 -0.000706 1.370994 5 1 0 0.653791 1.450516 -1.928147 6 1 0 0.653104 -1.449009 -1.929122 7 1 0 3.570267 -0.000654 0.253892 8 8 0 1.955051 -1.166975 -0.351595 9 8 0 1.955569 1.166807 -0.350784 10 6 0 -0.832711 0.730511 1.535626 11 6 0 -0.832719 -0.731381 1.535057 12 6 0 -1.510483 -1.421053 0.605664 13 6 0 -2.319549 -0.771180 -0.477091 14 6 0 -2.318928 0.771894 -0.476949 15 6 0 -1.510249 1.420913 0.606609 16 1 0 -0.256232 1.224931 2.314334 17 1 0 -0.256048 -1.226413 2.313234 18 1 0 -1.512086 -2.509670 0.586702 19 1 0 -1.954829 -1.137015 -1.459333 20 1 0 -1.952996 1.137632 -1.458784 21 1 0 -1.511831 2.509544 0.588489 22 1 0 -3.365845 1.134968 -0.396193 23 1 0 -3.366685 -1.133442 -0.395427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288901 0.000000 3 C 2.288901 1.345429 0.000000 4 H 1.098281 2.974380 2.974377 0.000000 5 H 3.259417 1.067251 2.245024 3.873178 0.000000 6 H 3.259419 2.245023 1.067251 3.873168 2.899525 7 H 1.096820 3.012633 3.012635 1.868935 3.920844 8 O 1.458350 2.260520 1.403572 2.083545 3.321152 9 O 1.458350 1.403573 2.260521 2.083542 2.064749 10 C 3.591358 3.498028 3.768575 2.999792 3.837424 11 C 3.591173 3.768607 3.497801 2.999635 4.354787 12 C 4.241333 3.898102 3.371992 3.928973 4.398885 13 C 4.928736 3.835605 3.554465 4.826404 3.985254 14 C 4.928357 3.554075 3.834840 4.826124 3.376916 15 C 4.241420 3.372100 3.897886 3.929036 3.333007 16 H 3.582303 3.967606 4.363409 2.795073 4.344844 17 H 3.581764 4.363172 3.967177 2.794580 5.097359 18 H 4.719160 4.568801 3.757625 4.444685 5.167066 19 H 4.920807 3.570083 3.111713 5.051413 3.704052 20 H 4.919302 3.110158 3.568067 5.050102 2.667122 21 H 4.719438 3.757845 4.568719 4.444890 3.484956 22 H 5.999470 4.613393 4.932986 5.829421 4.313227 23 H 5.999737 4.933862 4.614108 5.829401 5.018994 6 7 8 9 10 6 H 0.000000 7 H 3.920857 0.000000 8 O 2.064752 2.082268 0.000000 9 O 3.321153 2.082270 2.333782 0.000000 10 C 4.354587 4.643669 3.864411 3.394614 0.000000 11 C 3.837082 4.643450 3.394239 3.864461 1.461892 12 C 3.332721 5.287277 3.604279 4.430049 2.439965 13 C 3.377057 5.984813 4.294719 4.695571 2.918354 14 C 3.984242 5.984444 4.694872 4.294554 2.502200 15 C 4.398463 5.287429 4.429856 3.604589 1.341187 16 H 5.097427 4.515481 4.209294 3.463855 1.087734 17 H 4.344386 4.514872 3.463207 4.209008 2.183293 18 H 3.484598 5.677697 3.834615 5.140039 3.443949 19 H 2.668212 5.895180 4.063883 4.672011 3.703590 20 H 3.701849 5.893674 4.670109 4.062683 3.222930 21 H 5.166764 5.678096 5.140022 3.835106 2.126789 22 H 5.017844 7.058463 5.797660 5.321703 3.211273 23 H 4.313989 7.058763 5.322022 5.798235 3.691113 11 12 13 14 15 11 C 0.000000 12 C 1.341188 0.000000 13 C 2.502197 1.499760 0.000000 14 C 2.918359 2.575782 1.543074 0.000000 15 C 2.439965 2.841967 2.575780 1.499762 0.000000 16 H 2.183292 3.390270 4.004221 3.500173 2.127743 17 H 1.087734 2.127742 3.500169 4.004226 3.390269 18 H 2.126789 1.088783 2.192259 3.542740 3.930634 19 H 3.223359 2.131275 1.109800 2.177517 3.317946 20 H 3.702880 3.317324 2.177533 1.109807 2.131226 21 H 3.443949 3.930636 3.542743 2.192258 1.088783 22 H 3.691845 3.313508 2.175932 1.111027 2.128524 23 H 3.210827 2.128472 1.111034 2.175948 3.312879 16 17 18 19 20 16 H 0.000000 17 H 2.451344 0.000000 18 H 4.302223 2.491043 0.000000 19 H 4.764932 4.138371 2.503290 0.000000 20 H 4.138001 4.764081 4.204906 2.274648 0.000000 21 H 2.491044 4.302222 5.019215 4.205618 2.503617 22 H 4.126105 4.752679 4.205460 2.878045 1.767837 23 H 4.751805 4.125719 2.509605 1.767837 2.878719 21 22 23 21 H 0.000000 22 H 2.509269 0.000000 23 H 4.204751 2.268411 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): 1.7516904 0.8066736 0.7795614 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 363.2167426730 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.559046989450E-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=1.05D-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=5.38D-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=6.40D-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 0.000158758 0.000000011 -0.000045253 2 6 0.000370651 0.000000242 -0.000201185 3 6 0.000370451 -0.000000082 -0.000201070 4 1 0.000004285 0.000000019 -0.000017219 5 1 0.000037958 -0.000001107 -0.000019871 6 1 0.000037916 0.000001110 -0.000019858 7 1 0.000005695 -0.000000013 0.000010004 8 8 0.000348243 0.000004804 -0.000159430 9 8 0.000348649 -0.000004721 -0.000159610 10 6 -0.000278639 -0.000000099 0.000141974 11 6 -0.000277424 0.000000030 0.000141088 12 6 -0.000263949 -0.000000338 0.000129715 13 6 -0.000218716 -0.000000491 0.000097150 14 6 -0.000216536 0.000000558 0.000095516 15 6 -0.000265146 0.000000256 0.000130427 16 1 -0.000025529 -0.000000122 0.000013125 17 1 -0.000025246 0.000000097 0.000012960 18 1 -0.000023323 0.000000134 0.000011736 19 1 -0.000015156 0.000000254 0.000010348 20 1 -0.000014505 -0.000000569 0.000010497 21 1 -0.000023572 -0.000000170 0.000011902 22 1 -0.000017223 0.000000084 0.000003196 23 1 -0.000017643 0.000000113 0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370651 RMS 0.000130035 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006656419 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31369 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483583 -0.000443 0.348838 2 6 0 1.134203 0.673174 -1.372908 3 6 0 1.133888 -0.672262 -1.373364 4 1 0 2.072420 -0.000698 1.367283 5 1 0 0.669411 1.450484 -1.937542 6 1 0 0.668700 -1.448968 -1.938504 7 1 0 3.576619 -0.000662 0.257970 8 8 0 1.964518 -1.166967 -0.355887 9 8 0 1.965049 1.166802 -0.355082 10 6 0 -0.842810 0.730505 1.540725 11 6 0 -0.842764 -0.731379 1.540117 12 6 0 -1.520014 -1.421050 0.610361 13 6 0 -2.327524 -0.771179 -0.473533 14 6 0 -2.326804 0.771889 -0.473463 15 6 0 -1.519829 1.420906 0.611342 16 1 0 -0.267222 1.224858 2.320128 17 1 0 -0.266899 -1.226345 2.318927 18 1 0 -1.522108 -2.509677 0.591736 19 1 0 -1.961004 -1.136984 -1.455153 20 1 0 -1.958797 1.137461 -1.454623 21 1 0 -1.521979 2.509548 0.593616 22 1 0 -3.373797 1.135122 -0.394732 23 1 0 -3.374765 -1.133463 -0.393614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288885 0.000000 3 C 2.288886 1.345436 0.000000 4 H 1.098311 2.973719 2.973716 0.000000 5 H 3.259440 1.067265 2.245014 3.872498 0.000000 6 H 3.259442 2.245012 1.067266 3.872486 2.899452 7 H 1.096806 3.013173 3.013176 1.869008 3.921473 8 O 1.458370 2.260503 1.403545 2.083540 3.321142 9 O 1.458370 1.403546 2.260504 2.083537 2.064784 10 C 3.608292 3.521523 3.790383 3.010533 3.860508 11 C 3.608046 3.790367 3.521224 3.010326 4.375078 12 C 4.256209 3.919694 3.396917 3.936484 4.419401 13 C 4.941364 3.857277 3.577828 4.831330 4.007584 14 C 4.940901 3.577334 3.856395 4.830984 3.403134 15 C 4.256343 3.397093 3.919518 3.936580 3.360128 16 H 3.599205 3.988341 4.382244 2.807815 4.365312 17 H 3.598505 4.381884 3.987759 2.807178 5.114648 18 H 4.732951 4.587631 3.780480 4.451638 5.184870 19 H 4.929551 3.586607 3.130657 5.052306 3.721126 20 H 4.927681 3.128720 3.584188 5.050671 2.690478 21 H 4.733339 3.780845 4.587652 4.451921 3.511491 22 H 6.012596 4.635978 4.954148 5.835757 4.339038 23 H 6.012921 4.955174 4.636871 5.835730 5.041414 6 7 8 9 10 6 H 0.000000 7 H 3.921489 0.000000 8 O 2.064787 2.082296 0.000000 9 O 3.321144 2.082297 2.333768 0.000000 10 C 4.374906 4.659551 3.883121 3.415920 0.000000 11 C 3.860086 4.659269 3.415464 3.883128 1.461884 12 C 3.359756 5.302579 3.624935 4.446877 2.439953 13 C 3.403366 5.998974 4.311857 4.711261 2.918332 14 C 4.006445 5.998519 4.710460 4.311609 2.502179 15 C 4.418999 5.302783 4.446717 3.625316 1.341179 16 H 5.114807 4.530950 4.226411 3.484703 1.087731 17 H 4.364702 4.530173 3.483873 4.225999 2.183240 18 H 3.510963 5.692414 3.854533 5.154922 3.443951 19 H 2.691897 5.906884 4.076642 4.683105 3.703127 20 H 3.718534 5.905008 4.680813 4.075097 3.222289 21 H 5.184646 5.692935 5.154995 3.855173 2.126800 22 H 5.040093 7.072786 5.813667 5.339087 3.211791 23 H 4.340028 7.073156 5.339522 5.814320 3.691455 11 12 13 14 15 11 C 0.000000 12 C 1.341179 0.000000 13 C 2.502175 1.499743 0.000000 14 C 2.918338 2.575766 1.543069 0.000000 15 C 2.439953 2.841956 2.575765 1.499745 0.000000 16 H 2.183239 3.390225 4.004192 3.500173 2.127771 17 H 1.087731 2.127770 3.500169 4.004197 3.390224 18 H 2.126800 1.088788 2.192228 3.542719 3.930632 19 H 3.222827 2.131083 1.109832 2.177458 3.317806 20 H 3.702237 3.317027 2.177477 1.109841 2.131020 21 H 3.443951 3.930634 3.542722 2.192227 1.088788 22 H 3.692370 3.313720 2.175978 1.111004 2.128627 23 H 3.211233 2.128562 1.111014 2.175998 3.312934 16 17 18 19 20 16 H 0.000000 17 H 2.451204 0.000000 18 H 4.302189 2.491120 0.000000 19 H 4.764446 4.137832 2.503332 0.000000 20 H 4.137368 4.763379 4.204747 2.274446 0.000000 21 H 2.491122 4.302188 5.019225 4.205638 2.503741 22 H 4.126661 4.753240 4.205524 2.878010 1.767937 23 H 4.752148 4.126178 2.509426 1.767936 2.878855 21 22 23 21 H 0.000000 22 H 2.509005 0.000000 23 H 4.204637 2.268586 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): 1.7489826 0.7994389 0.7733348 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 362.7118664996 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.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) = -0.559796849442E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.000136723 0.000000025 -0.000040455 2 6 0.000318667 0.000000266 -0.000171268 3 6 0.000318436 -0.000000086 -0.000171129 4 1 0.000004519 0.000000021 -0.000015342 5 1 0.000032955 -0.000001136 -0.000016648 6 1 0.000032904 0.000001133 -0.000016634 7 1 0.000004238 -0.000000013 0.000008027 8 8 0.000295668 0.000004575 -0.000134946 9 8 0.000296182 -0.000004470 -0.000135192 10 6 -0.000238348 -0.000000060 0.000121021 11 6 -0.000236802 -0.000000031 0.000119890 12 6 -0.000224881 -0.000000309 0.000109859 13 6 -0.000188732 -0.000000423 0.000083918 14 6 -0.000185893 0.000000546 0.000081797 15 6 -0.000226385 0.000000206 0.000110745 16 1 -0.000021834 -0.000000092 0.000011131 17 1 -0.000021468 0.000000057 0.000010923 18 1 -0.000019739 0.000000111 0.000009849 19 1 -0.000013560 0.000000141 0.000008828 20 1 -0.000012722 -0.000000553 0.000009041 21 1 -0.000020052 -0.000000158 0.000010058 22 1 -0.000014655 0.000000085 0.000002835 23 1 -0.000015222 0.000000165 0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318667 RMS 0.000111104 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007282714 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57157 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489503 -0.000442 0.347218 2 6 0 1.147598 0.673182 -1.380340 3 6 0 1.147271 -0.672261 -1.380789 4 1 0 2.073123 -0.000687 1.363571 5 1 0 0.685148 1.450458 -1.946970 6 1 0 0.684403 -1.448929 -1.947912 7 1 0 3.582969 -0.000672 0.261847 8 8 0 1.973931 -1.166959 -0.360118 9 8 0 1.974481 1.166798 -0.359324 10 6 0 -0.852903 0.730498 1.545800 11 6 0 -0.852774 -0.731378 1.545131 12 6 0 -1.529509 -1.421048 0.615010 13 6 0 -2.335592 -0.771179 -0.469925 14 6 0 -2.334718 0.771885 -0.469968 15 6 0 -1.529398 1.420899 0.616047 16 1 0 -0.278194 1.224788 2.325887 17 1 0 -0.277656 -1.226282 2.324528 18 1 0 -1.532025 -2.509682 0.596671 19 1 0 -1.967473 -1.136999 -1.450974 20 1 0 -1.964682 1.137260 -1.450475 21 1 0 -1.532088 2.509550 0.598694 22 1 0 -3.381771 1.135307 -0.393225 23 1 0 -3.382939 -1.133439 -0.391561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288872 0.000000 3 C 2.288873 1.345443 0.000000 4 H 1.098337 2.973171 2.973167 0.000000 5 H 3.259464 1.067280 2.245006 3.871947 0.000000 6 H 3.259467 2.245004 1.067281 3.871933 2.899387 7 H 1.096794 3.013618 3.013621 1.869072 3.921992 8 O 1.458390 2.260486 1.403518 2.083538 3.321134 9 O 1.458389 1.403520 2.260488 2.083535 2.064815 10 C 3.625265 3.545079 3.812263 3.021501 3.883733 11 C 3.624925 3.812173 3.544670 3.021216 4.395496 12 C 4.271099 3.941335 3.421848 3.944201 4.440044 13 C 4.954119 3.879130 3.601360 4.836541 4.030161 14 C 4.953523 3.600701 3.878066 4.836093 3.429517 15 C 4.271304 3.422127 3.941221 3.944345 3.387350 16 H 3.616139 4.009149 4.401158 2.820733 4.385916 17 H 3.615191 4.400609 4.008333 2.819873 5.132019 18 H 4.746705 4.606472 3.803300 4.458731 5.202756 19 H 4.938612 3.603528 3.150006 5.053640 3.738628 20 H 4.936176 3.147471 3.600482 5.051499 2.714074 21 H 4.747261 3.803885 4.606651 4.459133 3.538109 22 H 6.025781 4.658663 4.975420 5.842318 4.365005 23 H 6.026197 4.976679 4.659835 5.842279 5.064105 6 7 8 9 10 6 H 0.000000 7 H 3.922011 0.000000 8 O 2.064819 2.082323 0.000000 9 O 3.321135 2.082324 2.333757 0.000000 10 C 4.395365 4.675480 3.901776 3.437144 0.000000 11 C 3.883187 4.675101 3.436564 3.901717 1.461876 12 C 3.386850 5.317859 3.645481 4.463656 2.439941 13 C 3.429892 6.013197 4.329052 4.727020 2.918312 14 C 4.028824 6.012606 4.726060 4.328672 2.502161 15 C 4.439675 5.318141 4.463544 3.645969 1.341171 16 H 5.132321 4.546493 4.243483 3.505463 1.087727 17 H 4.385074 4.545459 3.504353 4.242878 2.183189 18 H 3.537323 5.707049 3.874285 5.169722 3.443955 19 H 2.716007 5.918818 4.089686 4.694485 3.702764 20 H 3.735435 5.916365 4.691586 4.087602 3.221672 21 H 5.202652 5.707757 5.169933 3.875153 2.126811 22 H 5.062519 7.087113 5.829671 5.356452 3.212297 23 H 4.366353 7.087594 5.357068 5.830445 3.691708 11 12 13 14 15 11 C 0.000000 12 C 1.341171 0.000000 13 C 2.502156 1.499727 0.000000 14 C 2.918319 2.575751 1.543064 0.000000 15 C 2.439941 2.841947 2.575750 1.499729 0.000000 16 H 2.183188 3.390183 4.004165 3.500175 2.127799 17 H 1.087727 2.127797 3.500169 4.004171 3.390182 18 H 2.126811 1.088792 2.192200 3.542700 3.930630 19 H 3.222379 2.130912 1.109862 2.177402 3.317729 20 H 3.701595 3.316707 2.177428 1.109874 2.130830 21 H 3.443955 3.930632 3.542703 2.192198 1.088792 22 H 3.692906 3.313964 2.176020 1.110983 2.128726 23 H 3.211567 2.128640 1.110995 2.176046 3.312934 16 17 18 19 20 16 H 0.000000 17 H 2.451070 0.000000 18 H 4.302157 2.491194 0.000000 19 H 4.764072 4.137374 2.503342 0.000000 20 H 4.136764 4.762671 4.204544 2.274261 0.000000 21 H 2.491197 4.302155 5.019233 4.205712 2.503879 22 H 4.127198 4.753820 4.205639 2.877924 1.768028 23 H 4.752389 4.126565 2.509289 1.768025 2.879033 21 22 23 21 H 0.000000 22 H 2.508738 0.000000 23 H 4.204476 2.268747 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): 1.7463477 0.7922859 0.7671500 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 362.2105528769 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000031 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) = -0.560435337792E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=9.91D-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 0.000115753 0.000000042 -0.000035261 2 6 0.000272258 0.000000298 -0.000144716 3 6 0.000271948 -0.000000086 -0.000144510 4 1 0.000004473 0.000000030 -0.000013744 5 1 0.000028517 -0.000001184 -0.000013772 6 1 0.000028451 0.000001173 -0.000013755 7 1 0.000002746 -0.000000016 0.000006510 8 8 0.000248530 0.000004461 -0.000113257 9 8 0.000249185 -0.000004320 -0.000113588 10 6 -0.000201772 -0.000000043 0.000102046 11 6 -0.000199706 -0.000000080 0.000100524 12 6 -0.000189708 -0.000000302 0.000092118 13 6 -0.000162128 -0.000000331 0.000072367 14 6 -0.000158265 0.000000533 0.000069496 15 6 -0.000191698 0.000000169 0.000093274 16 1 -0.000018477 -0.000000070 0.000009329 17 1 -0.000017983 0.000000018 0.000009057 18 1 -0.000016524 0.000000085 0.000008171 19 1 -0.000012170 0.000000010 0.000007440 20 1 -0.000011044 -0.000000572 0.000007754 21 1 -0.000016940 -0.000000149 0.000008448 22 1 -0.000012324 0.000000110 0.000002454 23 1 -0.000013122 0.000000225 0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272258 RMS 0.000094112 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008178383 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82946 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495411 -0.000439 0.345598 2 6 0 1.161081 0.673192 -1.387802 3 6 0 1.160733 -0.672258 -1.388238 4 1 0 2.073933 -0.000669 1.359872 5 1 0 0.701051 1.450437 -1.956468 6 1 0 0.700252 -1.448891 -1.957376 7 1 0 3.589277 -0.000687 0.265625 8 8 0 1.983280 -1.166950 -0.364282 9 8 0 1.983860 1.166797 -0.363505 10 6 0 -0.862971 0.730490 1.550839 11 6 0 -0.862708 -0.731379 1.550071 12 6 0 -1.538952 -1.421047 0.619601 13 6 0 -2.343796 -0.771180 -0.466234 14 6 0 -2.342667 0.771880 -0.466465 15 6 0 -1.538961 1.420890 0.620728 16 1 0 -0.289129 1.224719 2.331599 17 1 0 -0.288240 -1.226224 2.329980 18 1 0 -1.541807 -2.509688 0.601486 19 1 0 -1.974360 -1.137092 -1.446784 20 1 0 -1.970604 1.136997 -1.446337 21 1 0 -1.542182 2.509549 0.603742 22 1 0 -3.389753 1.135555 -0.391714 23 1 0 -3.391256 -1.133339 -0.389148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288862 0.000000 3 C 2.288863 1.345450 0.000000 4 H 1.098360 2.972725 2.972721 0.000000 5 H 3.259490 1.067295 2.245000 3.871514 0.000000 6 H 3.259494 2.244998 1.067296 3.871496 2.899328 7 H 1.096786 3.013979 3.013983 1.869129 3.922411 8 O 1.458409 2.260471 1.403492 2.083539 3.321127 9 O 1.458407 1.403494 2.260473 2.083535 2.064844 10 C 3.642196 3.568708 3.834221 3.032567 3.907133 11 C 3.641702 3.834010 3.568118 3.032156 4.416048 12 C 4.285941 3.963039 3.446797 3.952014 4.460848 13 C 4.966995 3.901238 3.625135 4.841970 4.053081 14 C 4.966178 3.624203 3.899873 4.841352 3.456120 15 C 4.286261 3.447241 3.963025 3.952236 3.414742 16 H 3.633026 4.030041 4.420160 2.833707 4.406691 17 H 3.631672 4.419300 4.028840 2.832483 5.149451 18 H 4.760351 4.625321 3.826078 4.465860 5.220740 19 H 4.948077 3.620994 3.169907 5.055438 3.756715 20 H 4.944702 3.166384 3.616912 5.052461 2.737922 21 H 4.761181 3.827021 4.625758 4.466455 3.564897 22 H 6.038979 4.681459 4.996817 5.849011 4.391160 23 H 6.039550 4.998463 4.683095 5.848957 5.087176 6 7 8 9 10 6 H 0.000000 7 H 3.922435 0.000000 8 O 2.064849 2.082349 0.000000 9 O 3.321129 2.082352 2.333747 0.000000 10 C 4.415987 4.691365 3.920346 3.458254 0.000000 11 C 3.906386 4.690829 3.457472 3.920178 1.461870 12 C 3.414034 5.333054 3.665885 4.480361 2.439931 13 C 3.456736 6.027490 4.346334 4.742880 2.918294 14 C 4.051419 6.026672 4.741658 4.345733 2.502144 15 C 4.460532 5.333461 4.480329 3.666544 1.341164 16 H 5.149988 4.562007 4.260481 3.526106 1.087724 17 H 4.405466 4.560553 3.524538 4.259560 2.183141 18 H 3.563691 5.721531 3.893828 5.184407 3.443958 19 H 2.740707 5.931090 4.103123 4.706262 3.702539 20 H 3.752526 5.927682 4.702363 4.100146 3.221049 21 H 5.220833 5.722542 5.184844 3.895064 2.126822 22 H 5.085155 7.101409 5.845663 5.373778 3.212821 23 H 4.393103 7.102075 5.374699 5.846636 3.691833 11 12 13 14 15 11 C 0.000000 12 C 1.341164 0.000000 13 C 2.502138 1.499713 0.000000 14 C 2.918302 2.575737 1.543060 0.000000 15 C 2.439931 2.841937 2.575736 1.499715 0.000000 16 H 2.183139 3.390143 4.004140 3.500177 2.127826 17 H 1.087723 2.127824 3.500170 4.004147 3.390142 18 H 2.126822 1.088796 2.192173 3.542680 3.930627 19 H 3.222036 2.130765 1.109889 2.177349 3.317748 20 H 3.700908 3.316324 2.177386 1.109905 2.130650 21 H 3.443958 3.930629 3.542685 2.192171 1.088796 22 H 3.693499 3.314278 2.176056 1.110962 2.128823 23 H 3.211806 2.128703 1.110979 2.176092 3.312843 16 17 18 19 20 16 H 0.000000 17 H 2.450943 0.000000 18 H 4.302126 2.491266 0.000000 19 H 4.763857 4.137015 2.503304 0.000000 20 H 4.136164 4.761904 4.204254 2.274092 0.000000 21 H 2.491270 4.302124 5.019238 4.205880 2.504050 22 H 4.127742 4.754472 4.205847 2.877748 1.768111 23 H 4.752482 4.126862 2.509213 1.768107 2.879292 21 22 23 21 H 0.000000 22 H 2.508448 0.000000 23 H 4.204228 2.268896 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): 1.7437848 0.7852172 0.7610108 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 361.7130439256 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 0.000001 0.000029 0.000001 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) = -0.560974052899E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=1.05D-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 0.000095976 0.000000073 -0.000029929 2 6 0.000231018 0.000000341 -0.000121199 3 6 0.000230618 -0.000000079 -0.000120914 4 1 0.000004234 0.000000037 -0.000012430 5 1 0.000024614 -0.000001262 -0.000011198 6 1 0.000024526 0.000001233 -0.000011180 7 1 0.000001213 -0.000000016 0.000005361 8 8 0.000206318 0.000004470 -0.000094100 9 8 0.000207225 -0.000004270 -0.000094571 10 6 -0.000168833 -0.000000055 0.000085043 11 6 -0.000165903 -0.000000117 0.000082872 12 6 -0.000158076 -0.000000325 0.000076277 13 6 -0.000138790 -0.000000197 0.000062457 14 6 -0.000133230 0.000000538 0.000058335 15 6 -0.000160886 0.000000137 0.000077893 16 1 -0.000015471 -0.000000056 0.000007728 17 1 -0.000014760 -0.000000022 0.000007348 18 1 -0.000013630 0.000000056 0.000006672 19 1 -0.000011020 -0.000000162 0.000006163 20 1 -0.000009414 -0.000000652 0.000006648 21 1 -0.000014219 -0.000000147 0.000007064 22 1 -0.000010165 0.000000164 0.000002000 23 1 -0.000011346 0.000000309 0.000003658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231018 RMS 0.000078922 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009476998 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08734 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501245 -0.000434 0.344020 2 6 0 1.174685 0.673205 -1.395320 3 6 0 1.174305 -0.672252 -1.395735 4 1 0 2.074714 -0.000639 1.356202 5 1 0 0.717188 1.450423 -1.966090 6 1 0 0.716298 -1.448853 -1.966940 7 1 0 3.595484 -0.000709 0.269423 8 8 0 1.992543 -1.166941 -0.368367 9 8 0 1.993173 1.166799 -0.367621 10 6 0 -0.872999 0.730478 1.555835 11 6 0 -0.872498 -0.731385 1.554891 12 6 0 -1.548313 -1.421048 0.624114 13 6 0 -2.352209 -0.771182 -0.462405 14 6 0 -2.350622 0.771874 -0.462970 15 6 0 -1.548531 1.420879 0.625400 16 1 0 -0.300034 1.224648 2.337271 17 1 0 -0.298521 -1.226175 2.335191 18 1 0 -1.551390 -2.509695 0.606134 19 1 0 -1.981904 -1.137331 -1.442565 20 1 0 -1.976421 1.136600 -1.442210 21 1 0 -1.552316 2.509546 0.608804 22 1 0 -3.397700 1.135935 -0.390330 23 1 0 -3.399801 -1.133094 -0.386150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288855 0.000000 3 C 2.288855 1.345457 0.000000 4 H 1.098381 2.972372 2.972367 0.000000 5 H 3.259518 1.067310 2.244997 3.871186 0.000000 6 H 3.259523 2.244994 1.067311 3.871162 2.899276 7 H 1.096779 3.014266 3.014271 1.869179 3.922740 8 O 1.458427 2.260456 1.403466 2.083543 3.321121 9 O 1.458425 1.403468 2.260459 2.083537 2.064869 10 C 3.658995 3.592437 3.856277 3.043583 3.930772 11 C 3.658228 3.855849 3.591530 3.042947 4.436743 12 C 4.300641 3.984812 3.471763 3.959778 4.481852 13 C 4.979998 3.923718 3.649272 4.847547 4.076492 14 C 4.978785 3.647849 3.921818 4.846624 3.482995 15 C 4.301162 3.472497 3.984975 3.960138 3.442408 16 H 3.649800 4.051065 4.439284 2.846621 4.427712 17 H 3.647723 4.437870 4.049179 2.844750 5.166900 18 H 4.773776 4.644153 3.848777 4.472873 5.238827 19 H 4.958129 3.639276 3.190634 5.057798 3.775665 20 H 4.953076 3.185342 3.633343 5.053328 2.761968 21 H 4.775088 3.850351 4.645049 4.473810 3.592001 22 H 6.052120 4.704342 5.018327 5.855723 4.417490 23 H 6.052967 5.020663 4.706812 5.855644 5.110808 6 7 8 9 10 6 H 0.000000 7 H 3.922773 0.000000 8 O 2.064876 2.082376 0.000000 9 O 3.321124 2.082379 2.333740 0.000000 10 C 4.436811 4.707104 3.938792 3.479223 0.000000 11 C 3.929672 4.706291 3.478087 3.938428 1.461864 12 C 3.441337 5.348067 3.686089 4.496956 2.439922 13 C 3.484049 6.041874 4.363753 4.758896 2.918276 14 C 4.074254 6.040650 4.757209 4.362752 2.502130 15 C 4.481634 5.348694 4.497065 3.687047 1.341159 16 H 5.167860 4.577397 4.277392 3.546630 1.087720 17 H 4.425808 4.575198 3.544249 4.275906 2.183097 18 H 3.590057 5.735738 3.913068 5.198916 3.443961 19 H 2.766281 5.943910 4.117161 4.718660 3.702538 20 H 3.769701 5.938795 4.712974 4.112582 3.220364 21 H 5.239274 5.737282 5.199755 3.914954 2.126834 22 H 5.108014 7.115607 5.861608 5.391009 3.213420 23 H 4.420506 7.116606 5.392480 5.862936 3.691739 11 12 13 14 15 11 C 0.000000 12 C 1.341159 0.000000 13 C 2.502121 1.499699 0.000000 14 C 2.918287 2.575724 1.543056 0.000000 15 C 2.439921 2.841928 2.575723 1.499702 0.000000 16 H 2.183094 3.390106 4.004116 3.500181 2.127852 17 H 1.087720 2.127849 3.500170 4.004125 3.390104 18 H 2.126833 1.088800 2.192148 3.542661 3.930622 19 H 3.221849 2.130647 1.109912 2.177297 3.317941 20 H 3.700084 3.315800 2.177352 1.109937 2.130473 21 H 3.443961 3.930626 3.542668 2.192145 1.088800 22 H 3.694241 3.314738 2.176084 1.110941 2.128925 23 H 3.211896 2.128746 1.110966 2.176139 3.312584 16 17 18 19 20 16 H 0.000000 17 H 2.450824 0.000000 18 H 4.302097 2.491333 0.000000 19 H 4.763905 4.136799 2.503176 0.000000 20 H 4.135517 4.760967 4.203788 2.273938 0.000000 21 H 2.491339 4.302095 5.019242 4.206231 2.504298 22 H 4.128342 4.755306 4.206236 2.877398 1.768187 23 H 4.752318 4.127021 2.509240 1.768180 2.879718 21 22 23 21 H 0.000000 22 H 2.508091 0.000000 23 H 4.203804 2.269034 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): 1.7412927 0.7782374 0.7549230 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 361.2197032998 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 0.000001 0.000027 0.000001 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) = -0.561423813557E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000077455 0.000000126 -0.000024663 2 6 0.000194635 0.000000407 -0.000100450 3 6 0.000194061 -0.000000056 -0.000100023 4 1 0.000003872 0.000000054 -0.000011420 5 1 0.000021226 -0.000001381 -0.000008875 6 1 0.000021104 0.000001321 -0.000008863 7 1 -0.000000386 -0.000000018 0.000004507 8 8 0.000168584 0.000004632 -0.000077251 9 8 0.000169891 -0.000004332 -0.000077972 10 6 -0.000139571 -0.000000110 0.000070082 11 6 -0.000135073 -0.000000152 0.000066762 12 6 -0.000129555 -0.000000375 0.000062070 13 6 -0.000118814 0.000000010 0.000054273 14 6 -0.000110207 0.000000582 0.000047909 15 6 -0.000133848 0.000000114 0.000064526 16 1 -0.000012847 -0.000000062 0.000006348 17 1 -0.000011754 -0.000000062 0.000005763 18 1 -0.000010992 0.000000015 0.000005309 19 1 -0.000010213 -0.000000405 0.000004998 20 1 -0.000007736 -0.000000860 0.000005780 21 1 -0.000011895 -0.000000169 0.000005909 22 1 -0.000008039 0.000000258 0.000001363 23 1 -0.000009901 0.000000464 0.000003919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194635 RMS 0.000065415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011420147 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34522 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506913 -0.000423 0.342544 2 6 0 1.188456 0.673223 -1.402937 3 6 0 1.188016 -0.672241 -1.403311 4 1 0 2.075288 -0.000581 1.352584 5 1 0 0.733654 1.450419 -1.975915 6 1 0 0.732599 -1.448810 -1.976655 7 1 0 3.601506 -0.000746 0.273393 8 8 0 2.001682 -1.166927 -0.372350 9 8 0 2.002401 1.166807 -0.371664 10 6 0 -0.882995 0.730459 1.560802 11 6 0 -0.882026 -0.731399 1.559509 12 6 0 -1.557520 -1.421055 0.628500 13 6 0 -2.360977 -0.771186 -0.458323 14 6 0 -2.358484 0.771864 -0.459549 15 6 0 -1.558147 1.420863 0.630100 16 1 0 -0.310988 1.224570 2.342971 17 1 0 -0.308247 -1.226140 2.339980 18 1 0 -1.560615 -2.509705 0.610504 19 1 0 -1.990624 -1.137884 -1.438279 20 1 0 -1.981731 1.135899 -1.438106 21 1 0 -1.562619 2.509539 0.613988 22 1 0 -3.405470 1.136616 -0.389439 23 1 0 -3.408757 -1.132535 -0.382078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288851 1.345464 0.000000 4 H 1.098399 2.972100 2.972093 0.000000 5 H 3.259547 1.067325 2.244995 3.870955 0.000000 6 H 3.259555 2.244991 1.067328 3.870919 2.899230 7 H 1.096775 3.014486 3.014494 1.869224 3.922989 8 O 1.458445 2.260442 1.403441 2.083550 3.321116 9 O 1.458442 1.403444 2.260446 2.083540 2.064891 10 C 3.675570 3.616342 3.878481 3.054375 3.954777 11 C 3.674267 3.877622 3.614814 3.053296 4.457576 12 C 4.315042 4.006635 3.496706 3.967283 4.503091 13 C 4.993177 3.946782 3.673982 4.853211 4.100654 14 C 4.991179 3.671579 3.943829 4.851683 3.510145 15 C 4.315953 3.498004 4.007150 3.967913 3.470524 16 H 3.666453 4.072363 4.458647 2.859401 4.449164 17 H 3.662957 4.456134 4.069132 2.856253 5.184253 18 H 4.786760 4.662871 3.871265 4.479528 5.256978 19 H 4.969204 3.658949 3.212756 5.061029 3.796058 20 H 4.960834 3.203965 3.649366 5.053607 2.785943 21 H 4.789016 3.874074 4.664676 4.481137 3.619696 22 H 6.065058 4.727163 5.039842 5.862300 4.443841 23 H 6.066457 5.043539 4.731291 5.862177 5.135323 6 7 8 9 10 6 H 0.000000 7 H 3.923038 0.000000 8 O 2.064903 2.082402 0.000000 9 O 3.321121 2.082406 2.333734 0.000000 10 C 4.457909 4.722587 3.957083 3.500047 0.000000 11 C 3.952992 4.721230 3.498220 3.956329 1.461859 12 C 3.468753 5.362735 3.705969 4.513358 2.439914 13 C 3.512082 6.056417 4.381415 4.775185 2.918259 14 C 4.097291 6.054387 4.772584 4.379614 2.502119 15 C 4.503078 5.363789 4.513750 3.707502 1.341154 16 H 5.186059 4.592620 4.294260 3.567120 1.087717 17 H 4.445928 4.588959 3.563147 4.291655 2.183056 18 H 3.616312 5.749435 3.931795 5.213106 3.443965 19 H 2.793290 5.957753 4.132258 4.732179 3.702976 20 H 3.786600 5.949263 4.722967 4.124508 3.219480 21 H 5.258134 5.752018 5.214739 3.934946 2.126845 22 H 5.131013 7.129561 5.877405 5.407984 3.214231 23 H 4.448992 7.131225 5.410557 5.879431 3.691206 11 12 13 14 15 11 C 0.000000 12 C 1.341154 0.000000 13 C 2.502104 1.499686 0.000000 14 C 2.918274 2.575711 1.543053 0.000000 15 C 2.439913 2.841918 2.575710 1.499691 0.000000 16 H 2.183051 3.390072 4.004091 3.500186 2.127878 17 H 1.087716 2.127872 3.500170 4.004105 3.390069 18 H 2.126844 1.088803 2.192126 3.542641 3.930617 19 H 3.221949 2.130574 1.109929 2.177240 3.318496 20 H 3.698899 3.314940 2.177332 1.109972 2.130283 21 H 3.443965 3.930623 3.542652 2.192121 1.088804 22 H 3.695355 3.315539 2.176102 1.110918 2.129051 23 H 3.211703 2.128753 1.110959 2.176192 3.311963 16 17 18 19 20 16 H 0.000000 17 H 2.450714 0.000000 18 H 4.302072 2.491396 0.000000 19 H 4.764475 4.136838 2.502861 0.000000 20 H 4.134706 4.759592 4.202924 2.273800 0.000000 21 H 2.491407 4.302069 5.019245 4.206980 2.504722 22 H 4.129118 4.756589 4.207021 2.876665 1.768258 23 H 4.751632 4.126927 2.509471 1.768245 2.880519 21 22 23 21 H 0.000000 22 H 2.507565 0.000000 23 H 4.202984 2.269165 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): 1.7388696 0.7713559 0.7488968 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 360.7312273458 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_PM6_IRC.chk" B after Tr= -0.000360 0.000000 0.000166 Rot= 1.000000 0.000002 0.000025 0.000002 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) = -0.561794823818E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.000060169 0.000000238 -0.000019625 2 6 0.000162868 0.000000517 -0.000082248 3 6 0.000161971 -0.000000010 -0.000081515 4 1 0.000003460 0.000000093 -0.000010757 5 1 0.000018349 -0.000001575 -0.000006746 6 1 0.000018163 0.000001435 -0.000006754 7 1 -0.000002110 -0.000000024 0.000003883 8 8 0.000134836 0.000005022 -0.000062548 9 8 0.000136894 -0.000004514 -0.000063686 10 6 -0.000114263 -0.000000254 0.000057466 11 6 -0.000106647 -0.000000178 0.000051805 12 6 -0.000103571 -0.000000475 0.000049060 13 6 -0.000102870 0.000000350 0.000048229 14 6 -0.000088184 0.000000705 0.000037391 15 6 -0.000110802 0.000000050 0.000053214 16 1 -0.000010712 -0.000000112 0.000005218 17 1 -0.000008863 -0.000000097 0.000004227 18 1 -0.000008506 -0.000000013 0.000004001 19 1 -0.000010051 -0.000000753 0.000004063 20 1 -0.000005831 -0.000001394 0.000005402 21 1 -0.000010029 -0.000000243 0.000005019 22 1 -0.000005546 0.000000383 0.000000275 23 1 -0.000008725 0.000000849 0.000004624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162868 RMS 0.000053504 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014490489 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 11.60308 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001299 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 -0.05003 -11.60308 2 -0.04999 -11.34522 3 -0.04994 -11.08734 4 -0.04989 -10.82946 5 -0.04983 -10.57157 6 -0.04975 -10.31369 7 -0.04966 -10.05581 8 -0.04956 -9.79793 9 -0.04945 -9.54005 10 -0.04931 -9.28217 11 -0.04916 -9.02429 12 -0.04899 -8.76641 13 -0.04880 -8.50853 14 -0.04858 -8.25066 15 -0.04833 -7.99278 16 -0.04806 -7.73491 17 -0.04775 -7.47704 18 -0.04741 -7.21917 19 -0.04703 -6.96131 20 -0.04661 -6.70345 21 -0.04614 -6.44560 22 -0.04562 -6.18776 23 -0.04504 -5.92992 24 -0.04440 -5.67210 25 -0.04368 -5.41427 26 -0.04288 -5.15644 27 -0.04198 -4.89861 28 -0.04097 -4.64078 29 -0.03985 -4.38294 30 -0.03860 -4.12510 31 -0.03720 -3.86725 32 -0.03564 -3.60940 33 -0.03392 -3.35154 34 -0.03201 -3.09369 35 -0.02990 -2.83584 36 -0.02759 -2.57799 37 -0.02507 -2.32014 38 -0.02234 -2.06230 39 -0.01939 -1.80448 40 -0.01626 -1.54666 41 -0.01297 -1.28885 42 -0.00961 -1.03106 43 -0.00630 -0.77329 44 -0.00327 -0.51552 45 -0.00095 -0.25777 46 0.00000 0.00000 47 -0.00122 0.25787 48 -0.00506 0.51570 49 -0.01119 0.77353 50 -0.01890 1.03135 51 -0.02760 1.28917 52 -0.03683 1.54700 53 -0.04628 1.80483 54 -0.05572 2.06266 55 -0.06493 2.32050 56 -0.07370 2.57834 57 -0.08185 2.83618 58 -0.08916 3.09400 59 -0.09540 3.35178 60 -0.10037 3.60944 61 -0.10389 3.86663 62 -0.10601 4.12185 63 -0.10712 4.37502 64 -0.10767 4.63006 65 -0.10785 4.87036 66 -0.10790 5.12146 -------------------------------------------------------------------------- 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 2.506913 -0.000423 0.342544 2 6 0 1.188456 0.673223 -1.402937 3 6 0 1.188016 -0.672241 -1.403311 4 1 0 2.075288 -0.000581 1.352584 5 1 0 0.733654 1.450419 -1.975915 6 1 0 0.732599 -1.448810 -1.976655 7 1 0 3.601506 -0.000746 0.273393 8 8 0 2.001682 -1.166927 -0.372350 9 8 0 2.002401 1.166807 -0.371664 10 6 0 -0.882995 0.730459 1.560802 11 6 0 -0.882026 -0.731399 1.559509 12 6 0 -1.557520 -1.421055 0.628500 13 6 0 -2.360977 -0.771186 -0.458323 14 6 0 -2.358484 0.771864 -0.459549 15 6 0 -1.558147 1.420863 0.630100 16 1 0 -0.310988 1.224570 2.342971 17 1 0 -0.308247 -1.226140 2.339980 18 1 0 -1.560615 -2.509705 0.610504 19 1 0 -1.990624 -1.137884 -1.438279 20 1 0 -1.981731 1.135899 -1.438106 21 1 0 -1.562619 2.509539 0.613988 22 1 0 -3.405470 1.136616 -0.389439 23 1 0 -3.408757 -1.132535 -0.382078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288851 1.345464 0.000000 4 H 1.098399 2.972100 2.972093 0.000000 5 H 3.259547 1.067325 2.244995 3.870955 0.000000 6 H 3.259555 2.244991 1.067328 3.870919 2.899230 7 H 1.096775 3.014486 3.014494 1.869224 3.922989 8 O 1.458445 2.260442 1.403441 2.083550 3.321116 9 O 1.458442 1.403444 2.260446 2.083540 2.064891 10 C 3.675570 3.616342 3.878481 3.054375 3.954777 11 C 3.674267 3.877622 3.614814 3.053296 4.457576 12 C 4.315042 4.006635 3.496706 3.967283 4.503091 13 C 4.993177 3.946782 3.673982 4.853211 4.100654 14 C 4.991179 3.671579 3.943829 4.851683 3.510145 15 C 4.315953 3.498004 4.007150 3.967913 3.470524 16 H 3.666453 4.072363 4.458647 2.859401 4.449164 17 H 3.662957 4.456134 4.069132 2.856253 5.184253 18 H 4.786760 4.662871 3.871265 4.479528 5.256978 19 H 4.969204 3.658949 3.212756 5.061029 3.796058 20 H 4.960834 3.203965 3.649366 5.053607 2.785943 21 H 4.789016 3.874074 4.664676 4.481137 3.619696 22 H 6.065058 4.727163 5.039842 5.862300 4.443841 23 H 6.066457 5.043539 4.731291 5.862177 5.135323 6 7 8 9 10 6 H 0.000000 7 H 3.923038 0.000000 8 O 2.064903 2.082402 0.000000 9 O 3.321121 2.082406 2.333734 0.000000 10 C 4.457909 4.722587 3.957083 3.500047 0.000000 11 C 3.952992 4.721230 3.498220 3.956329 1.461859 12 C 3.468753 5.362735 3.705969 4.513358 2.439914 13 C 3.512082 6.056417 4.381415 4.775185 2.918259 14 C 4.097291 6.054387 4.772584 4.379614 2.502119 15 C 4.503078 5.363789 4.513750 3.707502 1.341154 16 H 5.186059 4.592620 4.294260 3.567120 1.087717 17 H 4.445928 4.588959 3.563147 4.291655 2.183056 18 H 3.616312 5.749435 3.931795 5.213106 3.443965 19 H 2.793290 5.957753 4.132258 4.732179 3.702976 20 H 3.786600 5.949263 4.722967 4.124508 3.219480 21 H 5.258134 5.752018 5.214739 3.934946 2.126845 22 H 5.131013 7.129561 5.877405 5.407984 3.214231 23 H 4.448992 7.131225 5.410557 5.879431 3.691206 11 12 13 14 15 11 C 0.000000 12 C 1.341154 0.000000 13 C 2.502104 1.499686 0.000000 14 C 2.918274 2.575711 1.543053 0.000000 15 C 2.439913 2.841918 2.575710 1.499691 0.000000 16 H 2.183051 3.390072 4.004091 3.500186 2.127878 17 H 1.087716 2.127872 3.500170 4.004105 3.390069 18 H 2.126844 1.088803 2.192126 3.542641 3.930617 19 H 3.221949 2.130574 1.109929 2.177240 3.318496 20 H 3.698899 3.314940 2.177332 1.109972 2.130283 21 H 3.443965 3.930623 3.542652 2.192121 1.088804 22 H 3.695355 3.315539 2.176102 1.110918 2.129051 23 H 3.211703 2.128753 1.110959 2.176192 3.311963 16 17 18 19 20 16 H 0.000000 17 H 2.450714 0.000000 18 H 4.302072 2.491396 0.000000 19 H 4.764475 4.136838 2.502861 0.000000 20 H 4.134706 4.759592 4.202924 2.273800 0.000000 21 H 2.491407 4.302069 5.019245 4.206980 2.504722 22 H 4.129118 4.756589 4.207021 2.876665 1.768258 23 H 4.751632 4.126927 2.509471 1.768245 2.880519 21 22 23 21 H 0.000000 22 H 2.507565 0.000000 23 H 4.202984 2.269165 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): 1.7388696 0.7713559 0.7488968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.32723 -0.00994 0.00001 -0.41512 -0.06456 2 1PX -0.11574 0.00001 0.00007 -0.01898 -0.00775 3 1PY 0.00008 0.00000 0.24489 0.00001 0.00002 4 1PZ -0.15866 0.00868 0.00007 -0.02050 0.00563 5 2 C 1S 0.30206 0.00783 0.15623 0.46106 0.07845 6 1PX 0.11218 -0.01233 0.09020 -0.03912 -0.00652 7 1PY -0.07664 -0.00203 0.11876 -0.12809 -0.02539 8 1PZ 0.14329 -0.00383 0.11459 -0.05397 -0.00839 9 3 C 1S 0.30206 0.00781 -0.15622 0.46105 0.07849 10 1PX 0.11223 -0.01233 -0.09013 -0.03903 -0.00653 11 1PY 0.07649 0.00206 0.11888 0.12816 0.02537 12 1PZ 0.14334 -0.00382 -0.11451 -0.05389 -0.00839 13 4 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01638 14 5 H 1S 0.06511 0.00897 0.06387 0.19030 0.02877 15 6 H 1S 0.06510 0.00894 -0.06387 0.19028 0.02883 16 7 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03227 17 8 O 1S 0.47987 -0.01985 -0.62719 -0.14664 -0.03507 18 1PX -0.04670 -0.00367 0.04445 -0.15842 -0.02934 19 1PY 0.21686 -0.00590 -0.09026 -0.05696 -0.00857 20 1PZ -0.05237 0.00034 0.05105 -0.21036 -0.03307 21 9 O 1S 0.47986 -0.01981 0.62720 -0.14665 -0.03501 22 1PX -0.04683 -0.00367 -0.04450 -0.15838 -0.02931 23 1PY -0.21680 0.00590 -0.09021 0.05719 0.00860 24 1PZ -0.05250 0.00033 -0.05111 -0.21033 -0.03305 25 10 C 1S 0.01107 0.34784 0.00270 -0.07693 0.40377 26 1PX 0.00226 -0.07027 0.00040 -0.00212 0.00955 27 1PY -0.00208 -0.04414 0.00192 0.01379 -0.07109 28 1PZ -0.00343 -0.09685 -0.00130 -0.00299 0.01220 29 11 C 1S 0.01109 0.34784 -0.00275 -0.07708 0.40370 30 1PX 0.00227 -0.07042 -0.00040 -0.00207 0.00948 31 1PY 0.00207 0.04422 0.00192 -0.01370 0.07113 32 1PZ -0.00343 -0.09670 0.00131 -0.00297 0.01234 33 12 C 1S 0.00803 0.36478 -0.00434 -0.01911 0.07193 34 1PX 0.00264 0.00138 -0.00133 -0.01912 0.13457 35 1PY 0.00304 0.11731 0.00001 -0.00813 0.03213 36 1PZ -0.00023 0.00303 0.00042 -0.03181 0.18308 37 13 C 1S 0.00658 0.37396 -0.00219 0.05255 -0.38717 38 1PX 0.00232 0.04825 -0.00091 -0.00352 0.04700 39 1PY 0.00092 0.05366 0.00134 0.00918 -0.07167 40 1PZ 0.00071 0.06468 -0.00017 -0.01472 0.06334 41 14 C 1S 0.00660 0.37397 0.00219 0.05278 -0.38711 42 1PX 0.00232 0.04795 0.00091 -0.00348 0.04720 43 1PY -0.00091 -0.05371 0.00134 -0.00906 0.07166 44 1PZ 0.00071 0.06486 0.00015 -0.01471 0.06328 45 15 C 1S 0.00802 0.36478 0.00430 -0.01884 0.07205 46 1PX 0.00263 0.00155 0.00132 -0.01910 0.13436 47 1PY -0.00304 -0.11731 0.00002 0.00815 -0.03228 48 1PZ -0.00024 0.00282 -0.00043 -0.03184 0.18321 49 16 H 1S 0.00527 0.10446 0.00168 -0.03544 0.17668 50 17 H 1S 0.00530 0.10446 -0.00171 -0.03552 0.17665 51 18 H 1S 0.00271 0.11666 -0.00227 -0.00420 0.01539 52 19 H 1S 0.00403 0.14402 -0.00196 0.03228 -0.18363 53 20 H 1S 0.00407 0.14411 0.00197 0.03248 -0.18343 54 21 H 1S 0.00271 0.11666 0.00225 -0.00408 0.01544 55 22 H 1S 0.00199 0.14325 0.00080 0.02355 -0.18367 56 23 H 1S 0.00199 0.14333 -0.00080 0.02342 -0.18353 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S -0.00017 0.48699 0.00002 0.00005 0.01463 2 1PX -0.00002 0.07393 0.00009 0.00002 0.01317 3 1PY 0.00580 -0.00006 0.29338 -0.04966 -0.00006 4 1PZ 0.00000 0.10403 0.00008 -0.00005 -0.01250 5 2 C 1S -0.00617 0.20705 -0.35287 0.05661 0.00133 6 1PX 0.00458 -0.10103 0.00763 0.00128 0.00064 7 1PY -0.00507 -0.21829 -0.25882 0.04120 -0.00591 8 1PZ 0.00105 -0.12497 0.01213 0.00061 -0.00284 9 3 C 1S 0.00648 0.20704 0.35291 -0.05643 0.00122 10 1PX -0.00458 -0.10089 -0.00778 -0.00114 0.00062 11 1PY -0.00499 0.21843 -0.25875 0.04141 0.00599 12 1PZ -0.00107 -0.12484 -0.01228 -0.00063 -0.00285 13 4 H 1S -0.00007 0.25276 0.00000 -0.00002 -0.01193 14 5 H 1S -0.00835 0.07407 -0.27249 0.03987 -0.00098 15 6 H 1S 0.00846 0.07406 0.27247 -0.03992 -0.00104 16 7 H 1S -0.00008 0.25439 0.00001 0.00004 0.01473 17 8 O 1S -0.00952 -0.36201 -0.13714 0.02239 -0.00642 18 1PX -0.00453 0.09283 -0.23860 0.04224 0.00996 19 1PY -0.00210 0.17288 -0.06379 0.01074 0.00889 20 1PZ -0.00254 0.13030 -0.31318 0.05245 0.00183 21 9 O 1S 0.00944 -0.36202 0.13709 -0.02259 -0.00646 22 1PX 0.00439 0.09272 0.23856 -0.04218 0.00987 23 1PY -0.00206 -0.17301 -0.06416 0.01064 -0.00888 24 1PZ 0.00237 0.13019 0.31314 -0.05252 0.00170 25 10 C 1S -0.26340 -0.00839 0.05089 0.28164 -0.21205 26 1PX 0.06414 0.01026 -0.00254 0.00134 -0.13949 27 1PY -0.17960 -0.00215 0.03249 0.17859 0.24020 28 1PZ 0.08815 0.00485 -0.00042 0.00142 -0.19103 29 11 C 1S 0.26345 -0.00826 -0.05101 -0.28163 -0.21203 30 1PX -0.06411 0.01027 0.00243 -0.00171 -0.13937 31 1PY -0.17952 0.00208 0.03242 0.17859 -0.24005 32 1PZ -0.08832 0.00485 0.00042 -0.00100 -0.19131 33 12 C 1S 0.46848 -0.01449 -0.01569 -0.03388 0.36167 34 1PX 0.01534 0.00013 -0.02612 -0.18656 -0.01128 35 1PY 0.00239 -0.00154 -0.00275 -0.01436 -0.14442 36 1PZ 0.02194 -0.00549 -0.04368 -0.25365 -0.01596 37 13 C 1S 0.23702 0.00253 0.05159 0.35241 -0.14036 38 1PX 0.04978 -0.00013 -0.00126 -0.02172 0.11408 39 1PY -0.14270 0.00210 -0.02807 -0.19318 -0.16561 40 1PZ 0.06716 -0.00820 -0.00947 -0.02896 0.15538 41 14 C 1S -0.23707 0.00264 -0.05155 -0.35240 -0.14035 42 1PX -0.04979 -0.00011 0.00112 0.02097 0.11402 43 1PY -0.14263 -0.00205 -0.02808 -0.19321 0.16550 44 1PZ -0.06724 -0.00824 0.00961 0.02935 0.15555 45 15 C 1S -0.46847 -0.01456 0.01581 0.03387 0.36167 46 1PX -0.01545 0.00008 0.02600 0.18591 -0.01140 47 1PY 0.00240 0.00154 -0.00274 -0.01457 0.14444 48 1PZ -0.02182 -0.00557 0.04371 0.25411 -0.01577 49 16 H 1S -0.11284 0.00229 0.03059 0.17394 -0.15868 50 17 H 1S 0.11286 0.00239 -0.03066 -0.17394 -0.15867 51 18 H 1S 0.21452 -0.00577 -0.00428 -0.00300 0.25140 52 19 H 1S 0.10924 0.00704 0.03647 0.20338 -0.08997 53 20 H 1S -0.10922 0.00717 -0.03656 -0.20334 -0.08982 54 21 H 1S -0.21452 -0.00580 0.00437 0.00299 0.25140 55 22 H 1S -0.10849 0.00065 -0.02825 -0.20241 -0.08885 56 23 H 1S 0.10841 0.00058 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23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86158 Gross orbital populations: 1 1 1 C 1S 1.12958 2 1PX 1.02292 3 1PY 0.69040 4 1PZ 0.95410 5 2 C 1S 1.11921 6 1PX 0.98862 7 1PY 0.97847 8 1PZ 0.93524 9 3 C 1S 1.11921 10 1PX 0.98864 11 1PY 0.97828 12 1PZ 0.93530 13 4 H 1S 0.86752 14 5 H 1S 0.81485 15 6 H 1S 0.81484 16 7 H 1S 0.86992 17 8 O 1S 1.85888 18 1PX 1.65940 19 1PY 1.38854 20 1PZ 1.48983 21 9 O 1S 1.85888 22 1PX 1.65943 23 1PY 1.38847 24 1PZ 1.48986 25 10 C 1S 1.10235 26 1PX 1.03216 27 1PY 0.99128 28 1PZ 1.03727 29 11 C 1S 1.10235 30 1PX 1.03227 31 1PY 0.99131 32 1PZ 1.03710 33 12 C 1S 1.11203 34 1PX 0.98493 35 1PY 1.05146 36 1PZ 0.97916 37 13 C 1S 1.08208 38 1PX 1.10457 39 1PY 0.99707 40 1PZ 1.07118 41 14 C 1S 1.08208 42 1PX 1.10483 43 1PY 0.99712 44 1PZ 1.07084 45 15 C 1S 1.11203 46 1PX 0.98490 47 1PY 1.05146 48 1PZ 0.97916 49 16 H 1S 0.85998 50 17 H 1S 0.85998 51 18 H 1S 0.86607 52 19 H 1S 0.86666 53 20 H 1S 0.86662 54 21 H 1S 0.86607 55 22 H 1S 0.86167 56 23 H 1S 0.86158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.797009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021528 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021434 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867523 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.814854 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814843 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.869915 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.396653 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.396642 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163056 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163036 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127568 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.254898 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.254857 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.127551 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859978 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866066 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866662 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866623 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.866071 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861669 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861583 Mulliken charges: 1 1 C 0.202991 2 C -0.021528 3 C -0.021434 4 H 0.132477 5 H 0.185146 6 H 0.185157 7 H 0.130085 8 O -0.396653 9 O -0.396642 10 C -0.163056 11 C -0.163036 12 C -0.127568 13 C -0.254898 14 C -0.254857 15 C -0.127551 16 H 0.140022 17 H 0.140021 18 H 0.133934 19 H 0.133338 20 H 0.133377 21 H 0.133929 22 H 0.138331 23 H 0.138417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465553 2 C 0.163618 3 C 0.163723 8 O -0.396653 9 O -0.396642 10 C -0.023035 11 C -0.023015 12 C 0.006366 13 C 0.016858 14 C 0.016850 15 C 0.006378 APT charges: 1 1 C 0.202991 2 C -0.021528 3 C -0.021434 4 H 0.132477 5 H 0.185146 6 H 0.185157 7 H 0.130085 8 O -0.396653 9 O -0.396642 10 C -0.163056 11 C -0.163036 12 C -0.127568 13 C -0.254898 14 C -0.254857 15 C -0.127551 16 H 0.140022 17 H 0.140021 18 H 0.133934 19 H 0.133338 20 H 0.133377 21 H 0.133929 22 H 0.138331 23 H 0.138417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.465553 2 C 0.163618 3 C 0.163723 8 O -0.396653 9 O -0.396642 10 C -0.023035 11 C -0.023015 12 C 0.006366 13 C 0.016858 14 C 0.016850 15 C 0.006378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0001 Z= -0.8204 Tot= 1.1978 N-N= 3.607312273458D+02 E-N=-6.454755042344D+02 KE=-3.713616940684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176864 -1.008462 2 O -1.071746 -1.115338 3 O -1.066924 -0.858717 4 O -0.975834 -0.928207 5 O -0.953993 -0.994816 6 O -0.948975 -0.985812 7 O -0.881860 -0.795645 8 O -0.810620 -0.722675 9 O -0.798770 -0.821166 10 O -0.760232 -0.786402 11 O -0.656945 -0.597411 12 O -0.633785 -0.622468 13 O -0.627013 -0.593540 14 O -0.588651 -0.651767 15 O -0.578641 -0.479464 16 O -0.574407 -0.507427 17 O -0.573371 -0.582851 18 O -0.534259 -0.496547 19 O -0.510704 -0.533133 20 O -0.503299 -0.436538 21 O -0.490192 -0.324364 22 O -0.485268 -0.506574 23 O -0.462857 -0.441907 24 O -0.462756 -0.483523 25 O -0.457231 -0.317061 26 O -0.428376 -0.446914 27 O -0.417008 -0.443575 28 O -0.412677 -0.450066 29 O -0.321351 -0.379977 30 O -0.316962 -0.255737 31 V 0.022880 -0.301519 32 V 0.032190 -0.251491 33 V 0.054581 -0.180187 34 V 0.076583 -0.141257 35 V 0.082435 -0.261577 36 V 0.104518 -0.126048 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099339 40 V 0.169962 -0.200896 41 V 0.170991 -0.218041 42 V 0.179717 -0.268847 43 V 0.182634 -0.196445 44 V 0.187451 -0.243367 45 V 0.194274 -0.268779 46 V 0.204925 -0.217733 47 V 0.206470 -0.247368 48 V 0.212130 -0.215999 49 V 0.216757 -0.259271 50 V 0.217200 -0.243778 51 V 0.221946 -0.265445 52 V 0.228780 -0.257970 53 V 0.232440 -0.255523 54 V 0.236016 -0.236383 55 V 0.242284 -0.194120 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713616940684D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.452 -0.005 77.951 24.594 0.007 53.047 This type of calculation cannot be archived. THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 11:46:03 2018.