Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2728. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,3)) pm6 geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=3/1,23; 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=1,101=1,102=3/23(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=1,101=1,102=3/23(-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 -1.26935 0.387 0. H -0.45486 1.07895 -0.12156 C -2.44629 0.26366 -0.72549 H -2.63484 0.43199 -1.77262 C -1.43558 -0.53043 1.07618 C -3.35198 -0.29376 0.21983 H -1.15186 -0.23857 2.09343 H -3.60839 0.21684 1.1552 C -4.34698 -1.30755 -0.21254 O -4.33932 -2.04102 -1.17364 O -5.37503 -1.31461 0.7045 C -6.42348 -2.30171 0.51095 H -7.2296 -1.92703 1.15021 H -6.71969 -2.34554 -0.54249 H -6.04913 -3.27211 0.85286 C -1.54588 -2.0013 0.92107 O -1.98302 -2.7944 1.72505 O -1.00008 -2.39423 -0.27894 C -1.16657 -3.79333 -0.64258 H -0.37379 -3.94787 -1.38106 H -1.0464 -4.44093 0.23248 H -2.16447 -3.90254 -1.08433 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 -1.269350 0.386997 0.000000 2 1 0 -0.454861 1.078954 -0.121557 3 6 0 -2.446290 0.263658 -0.725494 4 1 0 -2.634841 0.431988 -1.772621 5 6 0 -1.435576 -0.530428 1.076178 6 6 0 -3.351980 -0.293755 0.219831 7 1 0 -1.151862 -0.238565 2.093427 8 1 0 -3.608394 0.216845 1.155197 9 6 0 -4.346978 -1.307546 -0.212539 10 8 0 -4.339318 -2.041019 -1.173639 11 8 0 -5.375031 -1.314612 0.704503 12 6 0 -6.423483 -2.301711 0.510951 13 1 0 -7.229605 -1.927033 1.150212 14 1 0 -6.719686 -2.345543 -0.542493 15 1 0 -6.049135 -3.272114 0.852855 16 6 0 -1.545881 -2.001302 0.921069 17 8 0 -1.983016 -2.794398 1.725047 18 8 0 -1.000083 -2.394234 -0.278944 19 6 0 -1.166574 -3.793331 -0.642578 20 1 0 -0.373789 -3.947868 -1.381056 21 1 0 -1.046404 -4.440933 0.232477 22 1 0 -2.164474 -3.902537 -1.084330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388071 2.235003 0.000000 4 H 2.238029 2.810141 1.077201 0.000000 5 C 1.423889 2.233043 2.213174 3.237304 0.000000 6 C 2.202066 3.224000 1.422892 2.238494 2.112332 7 H 2.188051 2.669798 3.142306 4.194663 1.095661 8 H 2.614299 3.509716 2.211261 3.092929 2.299087 9 C 3.519722 4.566425 2.518813 2.896765 3.277341 10 O 4.086244 5.092162 3.015945 3.062643 3.971811 11 O 4.499824 5.533499 3.621236 4.086000 4.033905 12 C 5.835693 6.888644 4.891623 5.200156 5.323170 13 H 6.496335 7.520007 5.585472 5.934626 5.960433 14 H 6.121049 7.152091 5.010323 5.090565 5.816920 15 H 6.079704 7.153822 5.288985 5.680748 5.371372 16 C 2.574647 3.430069 2.941420 3.789815 1.483137 17 O 3.688683 4.555004 3.946072 4.802929 2.417909 18 O 2.808124 3.519243 3.058645 3.590409 2.345162 19 C 4.230675 4.951481 4.254845 4.613689 3.697705 20 H 4.636852 5.182842 4.739406 4.944575 4.341001 21 H 4.838663 5.562771 5.001056 5.503536 4.019370 22 H 4.514102 5.353967 4.191105 4.413966 4.070652 6 7 8 9 10 6 C 0.000000 7 H 2.890316 0.000000 8 H 1.096070 2.668749 0.000000 9 C 1.484836 4.082764 2.177149 0.000000 10 O 2.443261 4.907386 3.325008 1.209030 0.000000 11 O 2.317281 4.574073 2.381069 1.377646 2.264462 12 C 3.681137 5.877992 3.831828 2.413229 2.692498 13 H 4.309197 6.378051 4.208255 3.248137 3.710396 14 H 4.016518 6.510614 4.373571 2.610757 2.481377 15 H 4.067676 5.892769 4.268660 2.809258 2.923311 16 C 2.582527 2.153350 3.037919 3.100405 3.491800 17 O 3.223810 2.712711 3.469030 3.399012 3.810790 18 O 3.192524 3.209064 3.959518 3.519518 3.475015 19 C 4.215066 4.485789 5.027523 4.059437 3.663185 20 H 4.978454 5.141630 5.851503 4.911513 4.405056 21 H 4.744990 4.597190 5.395378 4.572739 4.310456 22 H 4.016754 4.954615 4.906087 3.501046 2.864118 11 12 13 14 15 11 O 0.000000 12 C 1.452955 0.000000 13 H 2.003287 1.094930 0.000000 14 H 2.103786 1.095172 1.816705 0.000000 15 H 2.075630 1.094859 1.814159 1.804209 0.000000 16 C 3.896259 4.904023 5.688826 5.387836 4.679627 17 O 3.838886 4.629743 5.348781 5.270603 4.185959 18 O 4.612258 5.481401 6.408409 5.725879 5.248292 19 C 5.066536 5.584859 6.592231 5.739613 5.132971 20 H 6.024617 6.548918 7.582434 6.598564 6.136494 21 H 5.360383 5.793686 6.737500 6.097325 5.174778 22 H 4.494992 4.821486 5.878039 4.844355 4.386423 16 17 18 19 20 16 C 0.000000 17 O 1.210978 0.000000 18 O 1.375617 2.267657 0.000000 19 C 2.408367 2.696311 1.455136 0.000000 20 H 3.234609 3.683474 2.005162 1.094413 0.000000 21 H 2.583686 2.411656 2.110136 1.095240 1.816318 22 H 2.831780 3.025475 2.068679 1.096757 1.815669 21 22 21 H 0.000000 22 H 1.809401 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2837584 0.7344906 0.6110084 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.398723564422 0.731318155276 0.000000000000 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 H2 Shell 2 S 6 bf 5 - 5 -0.859562416174 2.038927381009 -0.229709439535 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 C3 Shell 3 SP 6 bf 6 - 9 -4.622817839261 0.498241223772 -1.370984971052 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 10 - 10 -4.979127591342 0.816338823720 -3.349768227402 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 C5 Shell 5 SP 6 bf 11 - 14 -2.712845180587 -1.002363842187 2.033681690237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -6.334323900554 -0.555116689138 0.415420385518 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.176703420522 -0.450822703864 3.956003709188 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -6.818876137192 0.409777474313 2.183005959531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -8.214597623323 -2.470904035123 -0.401640502557 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 O10 Shell 10 SP 6 bf 25 - 28 -8.200122321145 -3.856967130989 -2.217856288874 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 O11 Shell 11 SP 6 bf 29 - 32 -10.157336243414 -2.484256839978 1.331317729796 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 C12 Shell 12 SP 6 bf 33 - 36 -12.138623386890 -4.349603616023 0.965557457324 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 H13 Shell 13 S 6 bf 37 - 37 -13.661973196585 -3.641564808006 2.173585674759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -12.698365936630 -4.432434091880 -1.025163199008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -11.431208188497 -6.183399524554 1.611662381062 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 C16 Shell 16 SP 6 bf 40 - 43 -2.921291421675 -3.781912878169 1.740568159491 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 O17 Shell 17 SP 6 bf 44 - 47 -3.747356854774 -5.280647115256 3.259866396356 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 O18 Shell 18 SP 6 bf 48 - 51 -1.889882677798 -4.524446747016 -0.527127766412 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 C19 Shell 19 SP 6 bf 52 - 55 -2.204505071389 -7.168356910358 -1.214296439017 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 H20 Shell 20 S 6 bf 56 - 56 -0.706358539129 -7.460389517756 -2.609817614179 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 57 - 57 -1.977416682000 -8.392147333467 0.439317862195 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 58 - 58 -4.090262779395 -7.374726342426 -2.049086737672 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 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8486754604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584711556 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=6.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=2.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.57D-05 Max=5.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.99D-06 Max=7.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.35D-06 Max=1.32D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.87D-07 Max=4.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.63D-08 Max=7.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=9.71D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=1.51D-08 NDo= 69 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 -- -1.18424 -1.17956 -1.13067 -1.12292 -1.11285 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70559 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60977 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52679 -0.52483 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48061 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37916 Alpha virt. eigenvalues -- -0.05385 -0.00357 0.03172 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14279 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18734 0.19210 0.19379 0.19809 Alpha virt. eigenvalues -- 0.19881 0.19915 0.20419 0.20811 0.21371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.17956 -1.13067 -1.12292 -1.11285 1 1 C 1S 0.04748 0.03239 0.33955 0.07797 -0.28386 2 1PX -0.02379 -0.01140 -0.11015 -0.02365 0.10256 3 1PY -0.02227 -0.02040 -0.07940 -0.01970 0.04967 4 1PZ 0.00505 0.00987 0.02088 0.00974 -0.01711 5 2 H 1S 0.00924 0.00648 0.09476 0.02180 -0.08052 6 3 C 1S 0.07467 0.01818 0.32964 0.06244 -0.29335 7 1PX -0.01667 0.01409 0.04239 0.01071 -0.02641 8 1PY -0.02791 -0.00210 -0.04078 -0.00464 0.02876 9 1PZ 0.02466 0.01611 0.12128 0.03401 -0.10929 10 4 H 1S 0.02566 -0.00017 0.09193 0.01263 -0.08212 11 5 C 1S 0.08731 0.11406 0.28264 0.07336 -0.24223 12 1PX -0.01658 -0.01284 -0.02012 -0.00612 0.04143 13 1PY -0.04253 -0.08433 0.03927 0.00725 -0.05233 14 1PZ -0.01373 0.00176 -0.12927 -0.03161 0.05553 15 6 C 1S 0.13395 -0.00198 0.25136 0.10233 -0.25831 16 1PX -0.02595 0.04413 0.11589 -0.02075 -0.08028 17 1PY -0.05972 0.02177 0.03832 -0.00055 -0.03235 18 1PZ -0.04211 0.02499 -0.04611 0.02505 0.02722 19 7 H 1S 0.02910 0.04398 0.07445 0.01989 -0.08664 20 8 H 1S 0.03900 0.00871 0.09180 0.06026 -0.10641 21 9 C 1S 0.44907 -0.21948 0.00063 0.08823 -0.04988 22 1PX -0.03452 0.03981 0.11552 -0.17616 -0.04379 23 1PY -0.15881 0.09398 0.04694 0.10139 -0.07143 24 1PZ -0.16982 0.09870 -0.04189 0.29493 -0.05258 25 10 O 1S 0.57117 -0.30922 0.00714 -0.34993 0.08511 26 1PX -0.01094 0.01221 0.03208 -0.04512 -0.01164 27 1PY 0.17685 -0.09180 0.01516 -0.06740 -0.00094 28 1PZ 0.24154 -0.12555 -0.00815 -0.04531 0.01223 29 11 O 1S 0.21622 -0.12327 -0.24524 0.72495 -0.01579 30 1PX 0.05655 -0.02222 0.01523 0.02900 -0.03094 31 1PY -0.05598 0.03421 0.05169 -0.08824 -0.01974 32 1PZ -0.11780 0.06422 0.04773 -0.12520 0.00281 33 12 C 1S 0.08362 -0.05167 -0.09997 0.22510 0.02159 34 1PX 0.05619 -0.03214 -0.04838 0.12462 0.00269 35 1PY 0.02844 -0.01756 -0.03919 0.10413 0.00228 36 1PZ -0.01958 0.01042 -0.00092 0.00842 -0.00050 37 13 H 1S 0.01969 -0.01312 -0.03439 0.07744 0.00839 38 14 H 1S 0.04495 -0.02680 -0.03842 0.08047 0.00964 39 15 H 1S 0.03488 -0.02086 -0.03669 0.08071 0.00855 40 16 C 1S 0.24466 0.45043 0.08887 0.03020 -0.00227 41 1PX -0.03889 -0.06887 0.10806 0.03701 0.10729 42 1PY -0.08179 -0.18787 0.14270 0.03631 -0.11322 43 1PZ 0.04791 0.12064 -0.24785 -0.08269 -0.21823 44 17 O 1S 0.27521 0.56602 -0.33258 -0.10379 -0.15893 45 1PX 0.05386 0.11157 -0.02791 -0.00766 0.00174 46 1PY 0.09561 0.18615 -0.06350 -0.02073 -0.07907 47 1PZ -0.10601 -0.20603 0.03690 0.00922 -0.00850 48 18 O 1S 0.13071 0.22931 0.42495 0.16054 0.61435 49 1PX -0.04124 -0.06938 -0.05785 -0.01953 -0.06002 50 1PY -0.01478 -0.03824 0.01015 -0.00451 -0.13551 51 1PZ 0.06744 0.12303 0.08206 0.02900 0.06416 52 19 C 1S 0.04642 0.08646 0.09090 0.03875 0.24156 53 1PX -0.00569 -0.00755 0.00279 0.00238 0.01124 54 1PY 0.02846 0.05168 0.07948 0.03143 0.14193 55 1PZ 0.02309 0.04451 0.02607 0.01109 0.05118 56 20 H 1S 0.01112 0.02104 0.02944 0.01292 0.08595 57 21 H 1S 0.02500 0.04781 0.02864 0.01300 0.08970 58 22 H 1S 0.02068 0.03286 0.03302 0.01219 0.08691 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 1 1 C 1S 0.16158 0.18168 0.21436 -0.26486 0.28309 2 1PX 0.03678 -0.08621 0.09089 0.04074 0.16075 3 1PY -0.04707 0.05481 -0.03810 -0.08612 0.04268 4 1PZ 0.05873 -0.08236 0.12972 0.14523 0.14146 5 2 H 1S 0.06898 0.07274 0.11410 -0.14347 0.20795 6 3 C 1S -0.08527 0.27135 -0.20966 -0.23119 -0.26902 7 1PX 0.13056 0.04553 0.14883 -0.16512 0.11924 8 1PY 0.03317 0.02693 0.03997 -0.08291 0.02944 9 1PZ -0.00551 0.02977 0.01667 0.04007 0.07894 10 4 H 1S -0.04497 0.10747 -0.11356 -0.11809 -0.17647 11 5 C 1S 0.25597 -0.16883 0.33507 0.25301 0.09652 12 1PX 0.05462 -0.02526 0.07114 -0.02921 0.08279 13 1PY -0.03351 0.16992 0.05627 -0.13936 0.26071 14 1PZ -0.03016 -0.04089 0.01263 0.10994 -0.02394 15 6 C 1S -0.34736 0.02064 -0.27769 0.24079 -0.02148 16 1PX 0.14178 0.10567 0.01602 -0.08927 -0.15432 17 1PY 0.05576 0.09866 -0.02304 -0.08903 -0.10525 18 1PZ 0.04244 -0.06539 0.10470 0.06020 0.10743 19 7 H 1S 0.10177 -0.07327 0.17414 0.14353 0.08552 20 8 H 1S -0.13929 -0.00913 -0.08098 0.12654 0.03257 21 9 C 1S -0.30903 -0.13896 -0.04993 0.13264 0.22206 22 1PX -0.07045 0.01855 -0.13568 0.13821 -0.00856 23 1PY -0.18433 -0.03872 -0.09758 0.09475 0.03619 24 1PZ -0.15422 -0.08236 0.02572 0.02704 0.07743 25 10 O 1S 0.17505 0.05128 0.08533 -0.11218 -0.16485 26 1PX -0.03358 0.00074 -0.03506 0.03921 -0.02501 27 1PY -0.05744 -0.02236 -0.03467 0.03832 0.05942 28 1PZ -0.03913 -0.03234 0.00565 0.03067 0.11018 29 11 O 1S 0.00856 -0.03070 0.16113 -0.21134 -0.22794 30 1PX -0.29360 -0.18696 0.12188 -0.03212 0.16046 31 1PY -0.17141 -0.10023 0.06608 -0.03855 0.00812 32 1PZ 0.06464 0.04596 -0.02786 0.00029 -0.12039 33 12 C 1S 0.38439 0.28134 -0.34195 0.30396 0.16414 34 1PX 0.01689 -0.00525 0.05867 -0.07961 -0.08930 35 1PY 0.03486 0.01189 0.03790 -0.07135 -0.12601 36 1PZ 0.02289 0.01635 -0.00763 -0.00591 -0.05996 37 13 H 1S 0.17602 0.13409 -0.17354 0.15632 0.07176 38 14 H 1S 0.15689 0.11759 -0.15800 0.15261 0.12444 39 15 H 1S 0.16028 0.12120 -0.16234 0.15670 0.11209 40 16 C 1S 0.16687 -0.27294 0.01916 0.14736 -0.24261 41 1PX 0.05696 -0.08423 -0.00675 -0.01343 -0.01433 42 1PY 0.12099 -0.15093 0.12382 0.19372 -0.08040 43 1PZ -0.03465 0.10368 0.09090 0.05040 0.04311 44 17 O 1S -0.08204 0.16918 -0.04520 -0.17367 0.22761 45 1PX 0.01748 -0.02393 0.00172 0.00456 -0.04693 46 1PY 0.04010 -0.06224 0.03009 0.07950 -0.09347 47 1PZ -0.00577 0.02326 0.02509 -0.00161 0.09399 48 18 O 1S -0.01054 -0.06022 -0.15206 -0.17122 0.20441 49 1PX -0.01337 0.03761 0.02256 -0.01177 0.08013 50 1PY 0.14590 -0.27603 -0.13221 -0.05820 -0.05724 51 1PZ 0.09832 -0.20390 -0.09481 -0.02091 -0.14856 52 19 C 1S -0.18978 0.42503 0.35814 0.28338 -0.15468 53 1PX -0.00840 0.01654 0.00652 -0.00659 0.04061 54 1PY -0.02351 0.01577 -0.05402 -0.07879 0.13634 55 1PZ 0.00351 -0.02048 -0.03377 -0.03133 0.00133 56 20 H 1S -0.08633 0.20114 0.18110 0.14493 -0.06877 57 21 H 1S -0.07659 0.17767 0.16269 0.13678 -0.11155 58 22 H 1S -0.07834 0.18294 0.16674 0.14218 -0.10128 11 12 13 14 15 O O O O O Eigenvalues -- -0.75817 -0.70559 -0.66478 -0.64270 -0.63545 1 1 C 1S 0.17905 -0.16825 0.09872 0.04673 0.10785 2 1PX 0.05787 -0.08576 0.24654 0.16660 0.02759 3 1PY 0.07814 -0.05226 0.07558 0.25549 0.12046 4 1PZ -0.18165 -0.07435 0.00917 -0.07156 -0.21210 5 2 H 1S 0.15195 -0.13527 0.19867 0.21658 0.13571 6 3 C 1S 0.10766 0.26543 -0.02119 0.06214 -0.04804 7 1PX 0.17337 -0.04881 -0.05324 -0.05718 0.20544 8 1PY 0.06562 0.02148 -0.03129 0.17162 0.03888 9 1PZ -0.15342 -0.26071 -0.19633 -0.16165 0.00115 10 4 H 1S 0.12376 0.28793 0.11228 0.15799 -0.04480 11 5 C 1S -0.16759 0.18392 0.03710 -0.01878 -0.13071 12 1PX 0.05868 0.04354 0.14962 0.09928 -0.13791 13 1PY -0.10207 -0.14153 0.01913 0.00370 -0.22879 14 1PZ -0.11517 0.21123 0.05792 0.27091 -0.07155 15 6 C 1S -0.23231 -0.20562 -0.01616 0.08773 0.00750 16 1PX -0.08297 0.05393 -0.16670 -0.18808 -0.05163 17 1PY -0.12453 -0.02581 -0.23336 0.15409 -0.13527 18 1PZ -0.10404 -0.19389 -0.22607 0.12374 0.14900 19 7 H 1S -0.14778 0.19083 0.08055 0.17138 -0.16997 20 8 H 1S -0.18806 -0.20479 -0.16603 0.19087 0.05031 21 9 C 1S 0.21518 0.07690 0.12053 -0.08414 0.00153 22 1PX -0.08571 -0.11998 0.34307 -0.09756 0.15336 23 1PY -0.01496 -0.04192 0.16676 0.16473 -0.06037 24 1PZ 0.05863 -0.01870 -0.14441 0.04260 0.12536 25 10 O 1S -0.23135 -0.15882 -0.13463 0.25210 0.08290 26 1PX -0.05177 -0.07370 0.25965 -0.08568 0.13437 27 1PY 0.07779 0.07209 0.23011 -0.08696 -0.13392 28 1PZ 0.15020 0.09909 0.02379 -0.26573 0.00781 29 11 O 1S -0.19333 -0.08383 0.14812 0.03029 0.03945 30 1PX 0.19682 0.08384 -0.29936 0.07925 0.10039 31 1PY -0.00683 -0.02847 0.01186 0.23269 -0.04202 32 1PZ -0.18681 -0.15825 0.25878 -0.00970 0.18774 33 12 C 1S 0.09242 0.00465 -0.03025 0.05015 0.01971 34 1PX -0.06054 0.00451 0.01754 -0.16071 -0.00025 35 1PY -0.12532 -0.04717 0.20189 -0.05088 -0.08296 36 1PZ -0.08972 -0.08028 0.21072 -0.04808 0.12200 37 13 H 1S 0.01583 -0.03809 0.09608 0.07400 0.03908 38 14 H 1S 0.10467 0.04832 -0.15398 0.08808 -0.06310 39 15 H 1S 0.07977 0.01238 -0.08221 0.01178 0.08219 40 16 C 1S 0.19600 -0.03577 -0.00626 0.05728 0.12878 41 1PX 0.05158 0.00277 0.05969 0.15118 -0.25427 42 1PY -0.06013 0.21531 -0.00565 -0.08087 0.16262 43 1PZ -0.10628 0.20360 0.02061 0.14306 0.12756 44 17 O 1S -0.17020 0.04455 0.01200 -0.17985 -0.19535 45 1PX 0.07014 -0.01350 0.03973 0.21727 -0.10940 46 1PY 0.02708 0.11369 -0.01345 0.10670 0.33657 47 1PZ -0.13980 0.16660 0.02480 -0.05007 -0.09446 48 18 O 1S -0.22241 0.17738 0.00149 -0.01921 0.06213 49 1PX -0.10499 0.15953 0.03735 0.14293 -0.07153 50 1PY 0.09064 -0.07868 0.00475 -0.14685 -0.09171 51 1PZ 0.24107 -0.27258 0.01885 0.10649 -0.31834 52 19 C 1S 0.11976 -0.04204 0.00259 -0.02480 -0.03304 53 1PX -0.05926 0.09866 0.01501 0.09966 -0.01238 54 1PY -0.17404 0.15653 -0.01196 0.03580 0.21271 55 1PZ 0.03241 -0.08406 0.00475 0.09330 -0.16390 56 20 H 1S 0.03548 0.04248 0.00735 -0.01156 0.02895 57 21 H 1S 0.12642 -0.11157 0.00967 0.02599 -0.18690 58 22 H 1S 0.08872 -0.06418 -0.00644 -0.09613 0.02116 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60977 -0.60112 -0.58028 -0.55331 1 1 C 1S -0.00615 0.05641 0.04621 -0.00230 -0.03930 2 1PX 0.04543 0.00495 -0.03499 -0.20595 -0.28814 3 1PY -0.08100 -0.01946 0.03555 -0.27195 0.04380 4 1PZ -0.06634 -0.04636 -0.11803 0.07487 -0.18974 5 2 H 1S -0.00906 0.02712 0.03075 -0.23710 -0.14451 6 3 C 1S 0.02109 -0.07563 -0.04841 0.00137 0.03873 7 1PX 0.05264 0.05185 0.08632 0.10108 0.31644 8 1PY -0.01498 -0.02583 0.00260 -0.13234 0.18514 9 1PZ -0.14744 0.11666 0.17876 0.10028 -0.01525 10 4 H 1S 0.09752 -0.12258 -0.15308 -0.09491 0.01375 11 5 C 1S 0.01473 -0.06869 -0.11909 0.04085 0.03534 12 1PX 0.04601 -0.04487 -0.01783 0.00089 -0.10597 13 1PY -0.13814 -0.12876 -0.16101 0.08811 -0.04090 14 1PZ -0.11746 -0.16905 -0.09369 -0.18826 0.20213 15 6 C 1S -0.02308 0.00163 0.06614 -0.13000 -0.08432 16 1PX -0.09590 -0.02435 0.02533 0.06109 -0.05904 17 1PY -0.09392 0.02841 0.05235 -0.18472 0.03836 18 1PZ 0.01655 -0.02653 0.07396 -0.18833 0.33127 19 7 H 1S -0.07838 -0.17012 -0.15049 -0.08624 0.12696 20 8 H 1S -0.01389 -0.00939 0.07526 -0.24013 0.17961 21 9 C 1S -0.03680 0.01287 0.02014 0.02908 0.06309 22 1PX 0.04795 -0.16220 0.02610 0.04961 -0.00864 23 1PY 0.08831 0.24744 -0.08873 0.09165 -0.12312 24 1PZ 0.13774 -0.20888 -0.02938 0.06119 -0.04615 25 10 O 1S 0.22486 -0.02827 -0.09888 0.09599 -0.14051 26 1PX 0.06329 -0.16418 -0.00241 0.08944 0.02229 27 1PY -0.16179 0.26076 0.03769 -0.01244 0.11136 28 1PZ -0.20549 -0.15590 0.14213 -0.12511 0.27680 29 11 O 1S 0.07490 0.00577 -0.04338 0.11625 0.02026 30 1PX 0.19623 -0.26952 -0.06559 0.18311 -0.03388 31 1PY 0.17817 0.32904 -0.17673 0.27511 0.16085 32 1PZ 0.12818 -0.25451 0.01709 0.13049 0.11445 33 12 C 1S 0.05481 -0.00174 -0.02665 0.04371 -0.00057 34 1PX -0.15502 -0.21773 0.13896 -0.25851 -0.26902 35 1PY -0.14286 0.28401 0.02479 -0.10239 0.17084 36 1PZ 0.05299 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0.05359 -0.01624 -0.03040 53 1PX 0.00988 0.01227 0.55937 -0.26413 -0.16553 54 1PY -0.00082 -0.00254 0.04036 -0.02913 0.27016 55 1PZ 0.00433 0.00933 -0.15854 0.04570 -0.56269 56 20 H 1S -0.00188 0.00095 -0.52558 0.22108 -0.19183 57 21 H 1S -0.00289 -0.00694 0.04782 -0.00956 0.64184 58 22 H 1S 0.01240 0.01755 0.41746 -0.21414 -0.33425 56 57 58 V V V Eigenvalues -- 0.20419 0.20811 0.21371 1 1 C 1S -0.14340 0.02046 -0.00673 2 1PX 0.01219 0.00160 0.00603 3 1PY 0.01397 -0.00011 0.01245 4 1PZ -0.08505 0.01669 -0.00669 5 2 H 1S 0.07872 -0.01374 -0.00638 6 3 C 1S -0.25879 0.04982 0.00197 7 1PX 0.08776 -0.00889 0.00277 8 1PY -0.04413 0.00587 -0.00330 9 1PZ 0.46639 -0.07990 0.00706 10 4 H 1S 0.60127 -0.10412 0.00531 11 5 C 1S 0.06504 -0.00951 0.01457 12 1PX 0.01094 -0.00135 0.00500 13 1PY 0.06680 -0.01015 0.00030 14 1PZ -0.05026 0.00698 -0.01359 15 6 C 1S -0.20710 0.07020 0.00270 16 1PX 0.02352 -0.02484 -0.00518 17 1PY -0.10763 0.03106 -0.00054 18 1PZ -0.22567 0.07162 0.00330 19 7 H 1S -0.02834 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0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.60230 47 1PZ 0.00000 1.53844 48 18 O 1S 0.00000 0.00000 1.85014 49 1PX 0.00000 0.00000 0.00000 1.72737 50 1PY 0.00000 0.00000 0.00000 0.00000 1.36727 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47280 52 19 C 1S 0.00000 1.10753 53 1PX 0.00000 0.00000 1.15661 54 1PY 0.00000 0.00000 0.00000 0.80135 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11636 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84458 57 21 H 1S 0.00000 0.84490 58 22 H 1S 0.00000 0.00000 0.84219 Gross orbital populations: 1 1 1 C 1S 1.11126 2 1PX 1.01697 3 1PY 1.01729 4 1PZ 0.98197 5 2 H 1S 0.83034 6 3 C 1S 1.11533 7 1PX 0.96050 8 1PY 0.95124 9 1PZ 1.04849 10 4 H 1S 0.82658 11 5 C 1S 1.14496 12 1PX 0.97274 13 1PY 0.99458 14 1PZ 1.08590 15 6 C 1S 1.15510 16 1PX 0.98481 17 1PY 1.04163 18 1PZ 1.06455 19 7 H 1S 0.82252 20 8 H 1S 0.80118 21 9 C 1S 1.09363 22 1PX 0.77443 23 1PY 0.77764 24 1PZ 0.74508 25 10 O 1S 1.85206 26 1PX 1.76252 27 1PY 1.48651 28 1PZ 1.40025 29 11 O 1S 1.84943 30 1PX 1.40498 31 1PY 1.58317 32 1PZ 1.58922 33 12 C 1S 1.10531 34 1PX 0.93198 35 1PY 0.98702 36 1PZ 1.15366 37 13 H 1S 0.84334 38 14 H 1S 0.84754 39 15 H 1S 0.84992 40 16 C 1S 1.08749 41 1PX 0.69931 42 1PY 0.85461 43 1PZ 0.74587 44 17 O 1S 1.85281 45 1PX 1.52239 46 1PY 1.60230 47 1PZ 1.53844 48 18 O 1S 1.85014 49 1PX 1.72737 50 1PY 1.36727 51 1PZ 1.47280 52 19 C 1S 1.10753 53 1PX 1.15661 54 1PY 0.80135 55 1PZ 1.11636 56 20 H 1S 0.84458 57 21 H 1S 0.84490 58 22 H 1S 0.84219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127495 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830343 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.075566 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.198179 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.246094 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822524 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801180 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390788 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.501345 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.426804 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177970 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 H 0.843339 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847541 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849922 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.387279 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.515941 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.417579 19 C 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.181852 0.000000 0.000000 0.000000 20 H 0.000000 0.844579 0.000000 0.000000 21 H 0.000000 0.000000 0.844901 0.000000 22 H 0.000000 0.000000 0.000000 0.842194 Mulliken charges: 1 1 C -0.127495 2 H 0.169657 3 C -0.075566 4 H 0.173416 5 C -0.198179 6 C -0.246094 7 H 0.177476 8 H 0.198820 9 C 0.609212 10 O -0.501345 11 O -0.426804 12 C -0.177970 13 H 0.156661 14 H 0.152459 15 H 0.150078 16 C 0.612721 17 O -0.515941 18 O -0.417579 19 C -0.181852 20 H 0.155421 21 H 0.155099 22 H 0.157806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042162 3 C 0.097850 5 C -0.020703 6 C -0.047274 9 C 0.609212 10 O -0.501345 11 O -0.426804 12 C 0.281227 16 C 0.612721 17 O -0.515941 18 O -0.417579 19 C 0.286474 APT charges: 1 1 C -0.127495 2 H 0.169657 3 C -0.075566 4 H 0.173416 5 C -0.198179 6 C -0.246094 7 H 0.177476 8 H 0.198820 9 C 0.609212 10 O -0.501345 11 O -0.426804 12 C -0.177970 13 H 0.156661 14 H 0.152459 15 H 0.150078 16 C 0.612721 17 O -0.515941 18 O -0.417579 19 C -0.181852 20 H 0.155421 21 H 0.155099 22 H 0.157806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042162 3 C 0.097850 5 C -0.020703 6 C -0.047274 9 C 0.609212 10 O -0.501345 11 O -0.426804 12 C 0.281227 16 C 0.612721 17 O -0.515941 18 O -0.417579 19 C 0.286474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1266 Y= 1.7923 Z= -0.3168 Tot= 1.8245 N-N= 4.288486754604D+02 E-N=-7.731339181236D+02 KE=-3.963189143499D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184239 -0.987918 2 O -1.179561 -0.978816 3 O -1.130666 -1.018708 4 O -1.122921 -0.923415 5 O -1.112854 -0.992991 6 O -0.991566 -0.935093 7 O -0.962715 -0.910521 8 O -0.904151 -0.892162 9 O -0.874404 -0.852934 10 O -0.796490 -0.739758 11 O -0.758175 -0.684756 12 O -0.705585 -0.653721 13 O -0.664783 -0.573320 14 O -0.642701 -0.568753 15 O -0.635448 -0.542672 16 O -0.616100 -0.488783 17 O -0.609766 -0.522810 18 O -0.601120 -0.519182 19 O -0.580281 -0.511702 20 O -0.553309 -0.501637 21 O -0.534512 -0.481992 22 O -0.526791 -0.464724 23 O -0.524833 -0.463274 24 O -0.510343 -0.467789 25 O -0.507753 -0.461867 26 O -0.480608 -0.397629 27 O -0.476947 -0.401962 28 O -0.424125 -0.305346 29 O -0.417742 -0.285631 30 O -0.412678 -0.286078 31 O -0.408737 -0.264716 32 O -0.385293 -0.361772 33 O -0.379155 -0.373517 34 V -0.053852 -0.304619 35 V -0.003567 -0.281435 36 V 0.031715 -0.218138 37 V 0.038319 -0.215250 38 V 0.045158 -0.195845 39 V 0.050700 -0.199443 40 V 0.105418 -0.184260 41 V 0.108896 -0.185994 42 V 0.124317 -0.121476 43 V 0.129312 -0.112404 44 V 0.131715 -0.180808 45 V 0.142792 -0.183121 46 V 0.159465 -0.108531 47 V 0.168281 -0.138065 48 V 0.175329 -0.189154 49 V 0.185586 -0.258359 50 V 0.187344 -0.233120 51 V 0.192103 -0.248024 52 V 0.193791 -0.230815 53 V 0.198089 -0.244730 54 V 0.198808 -0.235671 55 V 0.199146 -0.249895 56 V 0.204188 -0.249947 57 V 0.208105 -0.264340 58 V 0.213714 -0.275587 Total kinetic energy from orbitals=-3.963189143499D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.713 11.969 54.084 -4.394 -1.831 74.025 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002747 0.000005647 0.000002503 2 1 0.000001837 -0.000002953 -0.000001275 3 6 -0.000004172 0.000000016 -0.000003721 4 1 -0.000001074 0.000000850 0.000000752 5 6 0.000003466 -0.000008579 -0.000002038 6 6 -0.000004352 0.000007105 0.000002576 7 1 -0.000003995 0.000002336 -0.000000475 8 1 -0.000004087 0.000001134 -0.000000321 9 6 0.000002283 0.000000085 -0.000001838 10 8 0.000000611 -0.000000640 0.000001583 11 8 0.000001492 -0.000002269 0.000000502 12 6 -0.000002220 0.000002521 0.000001053 13 1 -0.000000966 -0.000000660 -0.000000581 14 1 0.000000094 0.000000224 -0.000000339 15 1 0.000000406 -0.000000062 -0.000000099 16 6 0.000010742 -0.000002748 0.000002542 17 8 -0.000002661 -0.000000773 -0.000000037 18 8 -0.000003053 -0.000000498 -0.000001055 19 6 0.000002281 -0.000000284 -0.000000097 20 1 0.000000064 -0.000000425 -0.000000076 21 1 -0.000000340 0.000000066 0.000000189 22 1 0.000000896 -0.000000093 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010742 RMS 0.000002716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 3 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1772 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 1.662303 1.974985 -0.169600 2 1 0 2.465794 2.681406 -0.289004 3 6 0 0.482058 1.846790 -0.900532 4 1 0 0.304408 2.005164 -1.951845 5 6 0 1.513230 1.058530 0.901325 6 6 0 -0.427589 1.297781 0.035242 7 1 0 1.811148 1.344248 1.916172 8 1 0 -0.662831 1.787559 0.987656 9 6 0 -1.418837 0.282575 -0.391547 10 8 0 -1.407885 -0.453735 -1.350485 11 8 0 -2.443852 0.273295 0.528181 12 6 0 -3.491833 -0.713929 0.334912 13 1 0 -4.298088 -0.339475 0.974129 14 1 0 -3.788094 -0.757894 -0.718543 15 1 0 -3.117322 -1.684306 0.676708 16 6 0 1.384837 -0.411582 0.745282 17 8 0 0.948545 -1.205552 1.548616 18 8 0 1.931465 -0.805650 -0.455084 19 6 0 1.765240 -2.204830 -0.818691 20 1 0 2.558128 -2.359262 -1.557064 21 1 0 1.885477 -2.852335 0.056408 22 1 0 0.767387 -2.314332 -1.260470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076515 0.000000 3 C 1.394157 2.237355 0.000000 4 H 2.240801 2.809615 1.077916 0.000000 5 C 1.417390 2.226654 2.220666 3.240054 0.000000 6 C 2.206402 3.223541 1.415818 2.232650 2.138719 7 H 2.184131 2.660705 3.154813 4.203407 1.095584 8 H 2.603962 3.495299 2.208966 3.102188 2.296558 9 C 3.522348 4.566756 2.513809 2.893340 3.297066 10 O 4.088915 5.095217 3.011106 3.056103 3.986290 11 O 4.499239 5.529142 3.616359 4.086910 4.051460 12 C 5.835230 6.885557 4.886248 5.199440 5.339765 13 H 6.495468 7.514740 5.580672 5.936466 5.977552 14 H 6.121829 7.150133 5.005167 5.089606 5.833301 15 H 6.078772 7.152848 5.283168 5.677123 5.386615 16 C 2.570934 3.435810 2.936658 3.779218 1.483935 17 O 3.684770 4.559313 3.941158 4.793416 2.421553 18 O 2.808181 3.531664 3.055265 3.576071 2.343061 19 C 4.231166 4.964538 4.250750 4.598056 3.697496 20 H 4.638239 5.198542 4.736240 4.927811 4.337832 21 H 4.837758 5.574797 4.996708 5.488912 4.018372 22 H 4.515430 5.365233 4.186395 4.398908 4.075026 6 7 8 9 10 6 C 0.000000 7 H 2.924380 0.000000 8 H 1.096500 2.679410 0.000000 9 C 1.481677 4.109200 2.176860 0.000000 10 O 2.439063 4.926049 3.323463 1.209063 0.000000 11 O 2.314709 4.602009 2.382467 1.377186 2.265212 12 C 3.677822 5.904074 3.832332 2.412069 2.692788 13 H 4.306144 6.406647 4.211834 3.246860 3.710817 14 H 4.010859 6.535460 4.376952 2.608233 2.481382 15 H 4.066816 5.915930 4.263222 2.809741 2.923353 16 C 2.590553 2.153059 3.014616 3.104002 3.491892 17 O 3.232757 2.716737 3.445275 3.403418 3.810876 18 O 3.198433 3.203029 3.941649 3.523180 3.475176 19 C 4.219713 4.480796 5.009748 4.063002 3.663040 20 H 4.982359 5.131991 5.834920 4.914670 4.404880 21 H 4.751229 4.590812 5.374914 4.576769 4.310320 22 H 4.019228 4.956379 4.891329 3.504073 2.863866 11 12 13 14 15 11 O 0.000000 12 C 1.452662 0.000000 13 H 2.003134 1.094925 0.000000 14 H 2.103487 1.095204 1.816676 0.000000 15 H 2.075530 1.094858 1.814177 1.804134 0.000000 16 C 3.895517 4.903237 5.687988 5.387201 4.679099 17 O 3.838833 4.629442 5.348578 5.270309 4.185775 18 O 4.612411 5.481302 6.408377 5.725823 5.248166 19 C 5.066717 5.584837 6.592245 5.739614 5.132892 20 H 6.024816 6.548949 7.582491 6.598638 6.136452 21 H 5.360524 5.793601 6.737444 6.097264 5.174656 22 H 4.495235 4.821565 5.878140 4.844439 4.386406 16 17 18 19 20 16 C 0.000000 17 O 1.210819 0.000000 18 O 1.376579 2.267348 0.000000 19 C 2.409659 2.696235 1.455178 0.000000 20 H 3.235872 3.683348 2.005187 1.094402 0.000000 21 H 2.585046 2.411725 2.110132 1.095225 1.816280 22 H 2.832798 3.025421 2.068778 1.096754 1.815692 21 22 21 H 0.000000 22 H 1.809348 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843782 0.7335541 0.6105425 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7908930929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 5.541072 3.000941 -0.333143 Rot= 1.000000 -0.000038 -0.000032 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150864668730 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=6.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=2.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.53D-05 Max=5.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=7.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.24D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.72D-07 Max=4.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.52D-08 Max=9.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.11D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=2.04D-08 NDo= 69 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 0.000049231 -0.000044553 0.002860668 2 1 -0.000453055 0.000424533 0.000311937 3 6 -0.001601120 -0.002040141 0.000372412 4 1 0.000258742 -0.000510819 -0.000035565 5 6 0.006693254 0.000304287 0.000485501 6 6 -0.003003509 0.001479324 -0.003110587 7 1 0.001048983 -0.000207520 -0.000116576 8 1 0.000468591 -0.000701658 0.000078489 9 6 -0.001575192 0.000775080 -0.001093765 10 8 -0.000295187 -0.000478902 -0.000274890 11 8 -0.000431233 -0.000150712 -0.000007323 12 6 -0.000137251 -0.000166089 0.000107430 13 1 -0.000016519 -0.000021808 0.000007208 14 1 -0.000014118 -0.000018450 0.000008598 15 1 -0.000005795 -0.000013063 0.000005509 16 6 -0.000420499 0.000615219 0.000284440 17 8 -0.000236605 0.000373653 -0.000089384 18 8 -0.000251811 0.000226566 0.000102498 19 6 -0.000067448 0.000126682 0.000079749 20 1 -0.000002049 0.000014029 0.000009905 21 1 -0.000003752 0.000013821 0.000008211 22 1 -0.000003656 0.000000519 0.000005535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006693254 RMS 0.001165695 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 = 0.000000674 at pt 1 Maximum DWI gradient std dev = 0.020284360 at pt 27 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 = 0.17723 NET REACTION COORDINATE UP TO THIS POINT = 0.17723 # 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 1.662098 1.974821 -0.162659 2 1 0 2.453974 2.695646 -0.279777 3 6 0 0.478293 1.841726 -0.899397 4 1 0 0.311827 1.990114 -1.954538 5 6 0 1.529919 1.059199 0.902494 6 6 0 -0.435061 1.301238 0.027091 7 1 0 1.842781 1.338511 1.914437 8 1 0 -0.649751 1.769591 0.995133 9 6 0 -1.422755 0.284522 -0.394283 10 8 0 -1.408439 -0.454637 -1.351009 11 8 0 -2.444669 0.273014 0.528164 12 6 0 -3.492181 -0.714348 0.335181 13 1 0 -4.298568 -0.340117 0.974356 14 1 0 -3.788517 -0.758450 -0.718280 15 1 0 -3.117501 -1.684694 0.676875 16 6 0 1.383796 -0.410095 0.745947 17 8 0 0.948096 -1.204871 1.548482 18 8 0 1.931000 -0.805236 -0.454890 19 6 0 1.765076 -2.204506 -0.818487 20 1 0 2.558067 -2.358831 -1.556756 21 1 0 1.885369 -2.851925 0.056646 22 1 0 0.767271 -2.314298 -1.260303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077205 0.000000 3 C 1.400676 2.239737 0.000000 4 H 2.243724 2.809162 1.078448 0.000000 5 C 1.410810 2.220270 2.228245 3.242372 0.000000 6 C 2.210836 3.222586 1.408802 2.226936 2.164730 7 H 2.179877 2.651405 3.167446 4.211576 1.095412 8 H 2.593694 3.480816 2.206113 3.110277 2.294384 9 C 3.525207 4.566799 2.508787 2.890020 3.316630 10 O 4.091777 5.098043 3.006159 3.049650 4.000490 11 O 4.498769 5.524365 3.611440 4.087849 4.068852 12 C 5.834901 6.882077 4.880816 5.198789 5.356193 13 H 6.494712 7.509030 5.575822 5.938362 5.994540 14 H 6.122801 7.147849 4.999939 5.088787 5.849489 15 H 6.077947 7.151496 5.277311 5.673521 5.401700 16 C 2.567264 3.441368 2.932199 3.768652 1.484818 17 O 3.680795 4.563358 3.936317 4.783714 2.425249 18 O 2.808279 3.544057 3.051943 3.561551 2.340828 19 C 4.231724 4.977577 4.246687 4.582290 3.697140 20 H 4.639700 5.214331 4.733103 4.910921 4.334504 21 H 4.836882 5.586773 4.992419 5.474143 4.017300 22 H 4.516867 5.376424 4.181663 4.383760 4.079192 6 7 8 9 10 6 C 0.000000 7 H 2.958382 0.000000 8 H 1.096610 2.691405 0.000000 9 C 1.478786 4.135796 2.175648 0.000000 10 O 2.435102 4.944587 3.320720 1.209084 0.000000 11 O 2.312324 4.630255 2.383177 1.376717 2.265952 12 C 3.674710 5.930438 3.832088 2.410888 2.693078 13 H 4.303260 6.435659 4.214875 3.245558 3.711238 14 H 4.005442 6.560485 4.379342 2.605685 2.481415 15 H 4.066140 5.939337 4.257131 2.810223 2.923396 16 C 2.598779 2.152594 2.991394 3.107948 3.492246 17 O 3.241656 2.720879 3.421511 3.407867 3.810926 18 O 3.204338 3.196428 3.923338 3.526885 3.475313 19 C 4.224434 4.475252 4.991398 4.066629 3.662897 20 H 4.986330 5.121636 5.817741 4.917886 4.404709 21 H 4.757524 4.583990 5.354065 4.580865 4.310180 22 H 4.021826 4.957693 4.875767 3.507146 2.863613 11 12 13 14 15 11 O 0.000000 12 C 1.452380 0.000000 13 H 2.002988 1.094922 0.000000 14 H 2.103205 1.095236 1.816638 0.000000 15 H 2.075437 1.094856 1.814194 1.804065 0.000000 16 C 3.895024 4.902698 5.687383 5.386848 4.678787 17 O 3.838755 4.629122 5.348355 5.270010 4.185571 18 O 4.612537 5.481183 6.408323 5.725770 5.248019 19 C 5.066904 5.584825 6.592269 5.739644 5.132823 20 H 6.025020 6.548989 7.582558 6.598742 6.136420 21 H 5.360672 5.793519 6.737392 6.097224 5.174536 22 H 4.495482 4.821654 5.878250 4.844550 4.386402 16 17 18 19 20 16 C 0.000000 17 O 1.210606 0.000000 18 O 1.377526 2.267005 0.000000 19 C 2.410962 2.696158 1.455228 0.000000 20 H 3.237117 3.683224 2.005238 1.094392 0.000000 21 H 2.586358 2.411814 2.110139 1.095208 1.816241 22 H 2.833925 3.025360 2.068870 1.096754 1.815714 21 22 21 H 0.000000 22 H 1.809293 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850232 0.7326062 0.6100606 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7352361340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000407 -0.000264 0.000143 Rot= 1.000000 -0.000037 -0.000032 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151680360145 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=6.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=2.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=4.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=6.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.16D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.45D-07 Max=3.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.12D-08 Max=1.11D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.10D-09 Max=1.93D-08 NDo= 69 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 -0.000081811 -0.000039203 0.005386633 2 1 -0.000836550 0.000871586 0.000607032 3 6 -0.002879940 -0.003884219 0.000760593 4 1 0.000496454 -0.000977006 -0.000114846 5 6 0.012857963 0.000474856 0.000908845 6 6 -0.005749590 0.002718004 -0.006040870 7 1 0.002054163 -0.000397906 -0.000185921 8 1 0.000852478 -0.001244425 0.000293229 9 6 -0.003073187 0.001496935 -0.002133699 10 8 -0.000584386 -0.000929070 -0.000537914 11 8 -0.000854948 -0.000285488 -0.000019028 12 6 -0.000271776 -0.000334190 0.000208963 13 1 -0.000030963 -0.000041859 0.000015650 14 1 -0.000029015 -0.000037373 0.000017588 15 1 -0.000011739 -0.000025608 0.000011336 16 6 -0.000732593 0.001157027 0.000551794 17 8 -0.000477561 0.000729140 -0.000149681 18 8 -0.000492655 0.000435830 0.000214859 19 6 -0.000135032 0.000255085 0.000159609 20 1 -0.000004242 0.000028873 0.000019802 21 1 -0.000006789 0.000026885 0.000015393 22 1 -0.000008283 0.000002125 0.000010633 ------------------------------------------------------------------- Cartesian Forces: Max 0.012857963 RMS 0.002230805 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 = 0.000001556 at pt 18 Maximum DWI gradient std dev = 0.011356493 at pt 15 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 = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.35439 # 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 1.661889 1.974754 -0.155664 2 1 0 2.441753 2.709910 -0.270388 3 6 0 0.474608 1.836674 -0.898345 4 1 0 0.319413 1.975104 -1.957048 5 6 0 1.546615 1.059764 0.903582 6 6 0 -0.442469 1.304677 0.019102 7 1 0 1.874963 1.332501 1.912230 8 1 0 -0.637137 1.751564 1.001718 9 6 0 -1.426773 0.286473 -0.397075 10 8 0 -1.409021 -0.455550 -1.351544 11 8 0 -2.445520 0.272734 0.528141 12 6 0 -3.492546 -0.714792 0.335457 13 1 0 -4.299056 -0.340782 0.974606 14 1 0 -3.788985 -0.759045 -0.718000 15 1 0 -3.117681 -1.685096 0.677057 16 6 0 1.382913 -0.408622 0.746681 17 8 0 0.947614 -1.204150 1.548343 18 8 0 1.930513 -0.804810 -0.454676 19 6 0 1.764897 -2.204166 -0.818275 20 1 0 2.557995 -2.358372 -1.556443 21 1 0 1.885260 -2.851507 0.056884 22 1 0 0.767141 -2.314253 -1.260132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077870 0.000000 3 C 1.407223 2.241992 0.000000 4 H 2.246603 2.808752 1.078935 0.000000 5 C 1.404456 2.214150 2.236007 3.244546 0.000000 6 C 2.215371 3.221369 1.402055 2.221510 2.190603 7 H 2.175793 2.642409 3.180332 4.219477 1.095248 8 H 2.583576 3.466445 2.203057 3.117572 2.292812 9 C 3.528230 4.566682 2.503926 2.886894 3.336273 10 O 4.094753 5.100735 3.001290 3.043387 4.014668 11 O 4.498363 5.519322 3.606649 4.088898 4.086259 12 C 5.834643 6.878338 4.875506 5.198284 5.372611 13 H 6.494004 7.503015 5.571098 5.940386 6.011526 14 H 6.123881 7.145355 4.994849 5.088197 5.865682 15 H 6.077189 7.149898 5.271556 5.670026 5.416754 16 C 2.563696 3.446856 2.927880 3.758102 1.485791 17 O 3.676855 4.567286 3.931492 4.773894 2.428955 18 O 2.808477 3.556485 3.048596 3.546926 2.338563 19 C 4.232380 4.990637 4.242599 4.566456 3.696712 20 H 4.641246 5.230194 4.729905 4.893949 4.331081 21 H 4.836100 5.598763 4.988130 5.459301 4.016169 22 H 4.518407 5.387590 4.176920 4.368608 4.083286 6 7 8 9 10 6 C 0.000000 7 H 2.992523 0.000000 8 H 1.096876 2.704679 0.000000 9 C 1.476075 4.162753 2.174083 0.000000 10 O 2.431315 4.963254 3.317378 1.209101 0.000000 11 O 2.310031 4.658903 2.383582 1.376248 2.266703 12 C 3.671690 5.957161 3.831472 2.409679 2.693372 13 H 4.300441 6.465100 4.217618 3.244221 3.711663 14 H 4.000180 6.585817 4.381180 2.603104 2.481474 15 H 4.065515 5.963056 4.250781 2.810697 2.923444 16 C 2.607064 2.152237 2.968509 3.112180 3.492799 17 O 3.250403 2.725250 3.398011 3.412377 3.810968 18 O 3.210209 3.189581 3.904991 3.530663 3.475463 19 C 4.229142 4.469428 4.972921 4.070313 3.662757 20 H 4.990295 5.110848 5.800398 4.921149 4.404535 21 H 4.763781 4.576935 5.333241 4.585036 4.310054 22 H 4.024456 4.958827 4.859920 3.510256 2.863357 11 12 13 14 15 11 O 0.000000 12 C 1.452101 0.000000 13 H 2.002830 1.094922 0.000000 14 H 2.102935 1.095266 1.816599 0.000000 15 H 2.075350 1.094853 1.814212 1.803997 0.000000 16 C 3.894728 4.902340 5.686943 5.386708 4.678630 17 O 3.838667 4.628778 5.348096 5.269707 4.185340 18 O 4.612667 5.481056 6.408252 5.725739 5.247855 19 C 5.067098 5.584804 6.592280 5.739690 5.132740 20 H 6.025228 6.549021 7.582613 6.598863 6.136377 21 H 5.360842 5.793440 6.737338 6.097204 5.174412 22 H 4.495733 4.821733 5.878350 4.844674 4.386386 16 17 18 19 20 16 C 0.000000 17 O 1.210377 0.000000 18 O 1.378437 2.266638 0.000000 19 C 2.412256 2.696084 1.455277 0.000000 20 H 3.238321 3.683104 2.005288 1.094384 0.000000 21 H 2.587636 2.411932 2.110145 1.095190 1.816199 22 H 2.835120 3.025299 2.068964 1.096756 1.815738 21 22 21 H 0.000000 22 H 1.809244 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2856676 0.7316355 0.6095585 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6775466796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000404 -0.000267 0.000133 Rot= 1.000000 -0.000036 -0.000033 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152972458591 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=1.99D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.44D-05 Max=4.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.98D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.22D-06 Max=1.18D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.46D-07 Max=2.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.54D-08 Max=1.17D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.59D-08 NDo= 69 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 -0.000212055 0.000058374 0.007616951 2 1 -0.001188468 0.001254843 0.000869720 3 6 -0.003895309 -0.005467744 0.001035794 4 1 0.000710990 -0.001371666 -0.000171610 5 6 0.018198615 0.000513672 0.001192266 6 6 -0.008059236 0.003769981 -0.008416379 7 1 0.002958087 -0.000577849 -0.000279456 8 1 0.001132973 -0.001701866 0.000414404 9 6 -0.004457837 0.002124321 -0.003089734 10 8 -0.000875776 -0.001338766 -0.000782795 11 8 -0.001267514 -0.000406695 -0.000039110 12 6 -0.000411899 -0.000500209 0.000306218 13 1 -0.000046033 -0.000062347 0.000023831 14 1 -0.000045487 -0.000056704 0.000026399 15 1 -0.000016548 -0.000037586 0.000017436 16 6 -0.000821383 0.001609256 0.000853787 17 8 -0.000734372 0.001091881 -0.000211104 18 8 -0.000735710 0.000631850 0.000331337 19 6 -0.000203463 0.000380601 0.000235688 20 1 -0.000006939 0.000043309 0.000028755 21 1 -0.000010286 0.000039165 0.000021996 22 1 -0.000012351 0.000004179 0.000015606 ------------------------------------------------------------------- Cartesian Forces: Max 0.018198615 RMS 0.003146015 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 = 0.000001953 at pt 14 Maximum DWI gradient std dev = 0.006655803 at pt 16 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.53157 # 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 1.661628 1.974824 -0.148639 2 1 0 2.429137 2.724169 -0.260858 3 6 0 0.471085 1.831639 -0.897365 4 1 0 0.327186 1.960184 -1.959357 5 6 0 1.563367 1.060178 0.904599 6 6 0 -0.449822 1.308080 0.011318 7 1 0 1.907780 1.326215 1.909509 8 1 0 -0.625251 1.733735 1.007318 9 6 0 -1.430921 0.288433 -0.399950 10 8 0 -1.409648 -0.456487 -1.352099 11 8 0 -2.446422 0.272451 0.528107 12 6 0 -3.492942 -0.715268 0.335745 13 1 0 -4.299576 -0.341489 0.974877 14 1 0 -3.789513 -0.759692 -0.717699 15 1 0 -3.117862 -1.685517 0.677258 16 6 0 1.382259 -0.407168 0.747500 17 8 0 0.947085 -1.203371 1.548198 18 8 0 1.929992 -0.804370 -0.454442 19 6 0 1.764703 -2.203807 -0.818053 20 1 0 2.557911 -2.357881 -1.556121 21 1 0 1.885141 -2.851072 0.057128 22 1 0 0.766999 -2.314198 -1.259956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078509 0.000000 3 C 1.413678 2.244041 0.000000 4 H 2.249366 2.808339 1.079378 0.000000 5 C 1.398407 2.208328 2.243949 3.246597 0.000000 6 C 2.219989 3.219906 1.395667 2.216425 2.216379 7 H 2.171924 2.633738 3.193444 4.227092 1.095098 8 H 2.573747 3.452320 2.199853 3.124031 2.292222 9 C 3.531420 4.566421 2.499306 2.883998 3.356069 10 O 4.097844 5.103298 2.996575 3.037377 4.028868 11 O 4.498014 5.514024 3.602066 4.090088 4.103738 12 C 5.834450 6.874349 4.870400 5.197972 5.389068 13 H 6.493346 7.496724 5.566595 5.942588 6.028574 14 H 6.125058 7.142660 4.989986 5.087892 5.881930 15 H 6.076489 7.148048 5.265962 5.666677 5.431798 16 C 2.560273 3.452247 2.923709 3.747614 1.486803 17 O 3.672976 4.571076 3.926658 4.763958 2.432628 18 O 2.808817 3.568922 3.045182 3.532211 2.336224 19 C 4.233166 5.003686 4.238461 4.550587 3.696168 20 H 4.642915 5.246095 4.726614 4.876927 4.327515 21 H 4.835449 5.610736 4.983813 5.444412 4.014924 22 H 4.520077 5.398707 4.172170 4.353498 4.087286 6 7 8 9 10 6 C 0.000000 7 H 3.026837 0.000000 8 H 1.097257 2.719608 0.000000 9 C 1.473559 4.190168 2.172189 0.000000 10 O 2.427730 4.982112 3.313488 1.209110 0.000000 11 O 2.307815 4.688045 2.383623 1.375786 2.267471 12 C 3.668755 5.984327 3.830440 2.408442 2.693678 13 H 4.297689 6.495078 4.219984 3.242859 3.712106 14 H 3.995082 6.611533 4.382398 2.600478 2.481562 15 H 4.064915 5.987157 4.244211 2.811161 2.923491 16 C 2.615447 2.151988 2.946366 3.116806 3.493636 17 O 3.258947 2.729888 3.375113 3.416968 3.811004 18 O 3.216037 3.182475 3.886900 3.534533 3.475631 19 C 4.233831 4.463308 4.954603 4.074074 3.662626 20 H 4.994256 5.099591 5.783171 4.924479 4.404367 21 H 4.769978 4.569634 5.312757 4.589300 4.309941 22 H 4.027119 4.959788 4.844033 3.513424 2.863105 11 12 13 14 15 11 O 0.000000 12 C 1.451825 0.000000 13 H 2.002675 1.094924 0.000000 14 H 2.102676 1.095296 1.816556 0.000000 15 H 2.075263 1.094851 1.814231 1.803932 0.000000 16 C 3.894716 4.902249 5.686762 5.386864 4.678696 17 O 3.838558 4.628404 5.347802 5.269393 4.185068 18 O 4.612803 5.480926 6.408177 5.725735 5.247666 19 C 5.067304 5.584785 6.592291 5.739760 5.132643 20 H 6.025447 6.549058 7.582673 6.599011 6.136323 21 H 5.361031 5.793363 6.737284 6.097206 5.174275 22 H 4.495998 4.821819 5.878456 4.844825 4.386363 16 17 18 19 20 16 C 0.000000 17 O 1.210137 0.000000 18 O 1.379292 2.266247 0.000000 19 C 2.413531 2.696019 1.455320 0.000000 20 H 3.239461 3.682995 2.005337 1.094378 0.000000 21 H 2.588855 2.412086 2.110144 1.095171 1.816158 22 H 2.836404 3.025243 2.069055 1.096757 1.815761 21 22 21 H 0.000000 22 H 1.809194 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863072 0.7306340 0.6090305 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6165837430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000400 -0.000267 0.000121 Rot= 1.000000 -0.000035 -0.000033 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154661859601 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=1.90D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.42D-05 Max=4.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.07D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.28D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.58D-07 Max=2.69D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.60D-08 Max=1.09D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.48D-08 NDo= 69 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 -0.000389301 0.000264909 0.009416941 2 1 -0.001495745 0.001561935 0.001087162 3 6 -0.004533112 -0.006725518 0.001214137 4 1 0.000896749 -0.001679156 -0.000204111 5 6 0.022575507 0.000410316 0.001380191 6 6 -0.009873942 0.004560474 -0.010146506 7 1 0.003730852 -0.000740937 -0.000390344 8 1 0.001299463 -0.002039603 0.000451337 9 6 -0.005693121 0.002636349 -0.003940645 10 8 -0.001174950 -0.001703543 -0.001014313 11 8 -0.001669312 -0.000512461 -0.000072303 12 6 -0.000558712 -0.000664687 0.000397513 13 1 -0.000061106 -0.000082645 0.000032223 14 1 -0.000063706 -0.000076673 0.000035270 15 1 -0.000020583 -0.000048690 0.000023869 16 6 -0.000680390 0.001959951 0.001164938 17 8 -0.001003022 0.001461884 -0.000267982 18 8 -0.000970561 0.000803667 0.000442132 19 6 -0.000274288 0.000500226 0.000305837 20 1 -0.000010035 0.000057301 0.000036800 21 1 -0.000014053 0.000050526 0.000027917 22 1 -0.000016633 0.000006375 0.000019935 ------------------------------------------------------------------- Cartesian Forces: Max 0.022575507 RMS 0.003881984 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 = 0.000002097 at pt 19 Maximum DWI gradient std dev = 0.004890294 at pt 24 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.70875 # 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 1.661271 1.975061 -0.141610 2 1 0 2.416125 2.738402 -0.251216 3 6 0 0.467796 1.826628 -0.896444 4 1 0 0.335167 1.945411 -1.961444 5 6 0 1.580209 1.060412 0.905557 6 6 0 -0.457116 1.311413 0.003777 7 1 0 1.941302 1.319642 1.906236 8 1 0 -0.614270 1.716334 1.011906 9 6 0 -1.435224 0.290402 -0.402929 10 8 0 -1.410336 -0.457457 -1.352686 11 8 0 -2.447390 0.272161 0.528057 12 6 0 -3.493381 -0.715782 0.336050 13 1 0 -4.300140 -0.342253 0.975177 14 1 0 -3.790116 -0.760406 -0.717372 15 1 0 -3.118045 -1.685959 0.677482 16 6 0 1.381880 -0.405733 0.748408 17 8 0 0.946496 -1.202519 1.548047 18 8 0 1.929435 -0.803916 -0.454190 19 6 0 1.764489 -2.203422 -0.817820 20 1 0 2.557814 -2.357354 -1.555787 21 1 0 1.885007 -2.850615 0.057380 22 1 0 0.766842 -2.314133 -1.259774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079124 0.000000 3 C 1.419925 2.245804 0.000000 4 H 2.251938 2.807864 1.079780 0.000000 5 C 1.392736 2.202846 2.252056 3.248545 0.000000 6 C 2.224664 3.218203 1.389715 2.211732 2.242075 7 H 2.168332 2.625440 3.206753 4.234407 1.094964 8 H 2.564298 3.438516 2.196549 3.129651 2.292876 9 C 3.534776 4.566027 2.495001 2.881372 3.376075 10 O 4.101051 5.105737 2.992087 3.031689 4.043136 11 O 4.497712 5.508483 3.597760 4.091455 4.121335 12 C 5.834315 6.870119 4.865574 5.197904 5.405601 13 H 6.492732 7.490173 5.562393 5.945016 6.045727 14 H 6.126328 7.139775 4.985441 5.087939 5.898276 15 H 6.075841 7.145942 5.260586 5.663519 5.446849 16 C 2.557025 3.457528 2.919679 3.737216 1.487822 17 O 3.669177 4.574714 3.921788 4.753915 2.436235 18 O 2.809329 3.581352 3.041667 3.517428 2.333793 19 C 4.234104 5.016702 4.234254 4.534717 3.695485 20 H 4.644729 5.262007 4.723200 4.859887 4.323778 21 H 4.834957 5.622671 4.979445 5.429505 4.013532 22 H 4.521889 5.409754 4.167415 4.338479 4.091184 6 7 8 9 10 6 C 0.000000 7 H 3.061344 0.000000 8 H 1.097716 2.736446 0.000000 9 C 1.471247 4.218116 2.170024 0.000000 10 O 2.424360 5.001213 3.309136 1.209112 0.000000 11 O 2.305668 4.717755 2.383291 1.375335 2.268263 12 C 3.665901 6.012006 3.829001 2.407178 2.694000 13 H 4.295004 6.525669 4.221938 3.241477 3.712571 14 H 3.990160 6.637700 4.382994 2.597805 2.481684 15 H 4.064316 6.011694 4.237491 2.811615 2.923538 16 C 2.623924 2.151845 2.925273 3.121899 3.494817 17 O 3.267224 2.734819 3.353080 3.421653 3.811041 18 O 3.221797 3.175098 3.869306 3.538514 3.475831 19 C 4.238469 4.456874 4.936688 4.077923 3.662512 20 H 4.998190 5.087828 5.766290 4.927884 4.404211 21 H 4.776075 4.562070 5.292876 4.593670 4.309847 22 H 4.029792 4.960575 4.828320 3.516658 2.862863 11 12 13 14 15 11 O 0.000000 12 C 1.451549 0.000000 13 H 2.002524 1.094928 0.000000 14 H 2.102427 1.095327 1.816507 0.000000 15 H 2.075172 1.094850 1.814253 1.803869 0.000000 16 C 3.895049 4.902483 5.686897 5.387378 4.679032 17 O 3.838427 4.627997 5.347469 5.269068 4.184746 18 O 4.612954 5.480800 6.408106 5.725768 5.247450 19 C 5.067526 5.584772 6.592307 5.739862 5.132527 20 H 6.025680 6.549104 7.582740 6.599196 6.136256 21 H 5.361243 5.793292 6.737230 6.097232 5.174117 22 H 4.496281 4.821917 5.878573 4.845011 4.386333 16 17 18 19 20 16 C 0.000000 17 O 1.209896 0.000000 18 O 1.380075 2.265834 0.000000 19 C 2.414777 2.695968 1.455353 0.000000 20 H 3.240519 3.682903 2.005380 1.094375 0.000000 21 H 2.590001 2.412284 2.110132 1.095152 1.816118 22 H 2.837791 3.025198 2.069141 1.096759 1.815784 21 22 21 H 0.000000 22 H 1.809144 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2869397 0.7295955 0.6084723 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5513526167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000394 -0.000265 0.000110 Rot= 1.000000 -0.000033 -0.000033 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156661014140 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.51D-04 Max=1.82D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.41D-05 Max=4.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.13D-06 Max=5.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.29D-06 Max=1.40D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.60D-07 Max=2.71D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=6.32D-08 Max=9.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=9.03D-09 NDo= 69 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 -0.000632241 0.000568269 0.010748528 2 1 -0.001749008 0.001788087 0.001254338 3 6 -0.004769458 -0.007645191 0.001325800 4 1 0.001050149 -0.001895321 -0.000213758 5 6 0.025957703 0.000181539 0.001487990 6 6 -0.011180091 0.005066166 -0.011235263 7 1 0.004357105 -0.000881405 -0.000512334 8 1 0.001353352 -0.002243576 0.000419253 9 6 -0.006753038 0.003026390 -0.004674435 10 8 -0.001486002 -0.002020333 -0.001235191 11 8 -0.002059952 -0.000602699 -0.000123033 12 6 -0.000713376 -0.000826952 0.000483008 13 1 -0.000076261 -0.000102844 0.000040872 14 1 -0.000083632 -0.000097344 0.000044191 15 1 -0.000023739 -0.000058819 0.000030619 16 6 -0.000323369 0.002209123 0.001467909 17 8 -0.001278155 0.001838116 -0.000316254 18 8 -0.001188829 0.000945220 0.000538860 19 6 -0.000348017 0.000611624 0.000368340 20 1 -0.000013635 0.000070421 0.000043757 21 1 -0.000018271 0.000060856 0.000033133 22 1 -0.000021236 0.000008678 0.000023671 ------------------------------------------------------------------- Cartesian Forces: Max 0.025957703 RMS 0.004434361 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 = 0.000002033 at pt 29 Maximum DWI gradient std dev = 0.003934373 at pt 24 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88594 # 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 1.660783 1.975489 -0.134599 2 1 0 2.402732 2.752578 -0.241489 3 6 0 0.464804 1.821650 -0.895562 4 1 0 0.343369 1.930840 -1.963290 5 6 0 1.597162 1.060450 0.906462 6 6 0 -0.464339 1.314645 -0.003490 7 1 0 1.975557 1.312782 1.902367 8 1 0 -0.604351 1.699593 1.015479 9 6 0 -1.439696 0.292379 -0.406027 10 8 0 -1.411104 -0.458465 -1.353315 11 8 0 -2.448440 0.271861 0.527983 12 6 0 -3.493875 -0.716346 0.336376 13 1 0 -4.300759 -0.343090 0.975512 14 1 0 -3.790812 -0.761205 -0.717010 15 1 0 -3.118230 -1.686429 0.677735 16 6 0 1.381821 -0.404318 0.749409 17 8 0 0.945838 -1.201574 1.547890 18 8 0 1.928836 -0.803449 -0.453922 19 6 0 1.764249 -2.203011 -0.817574 20 1 0 2.557697 -2.356788 -1.555440 21 1 0 1.884854 -2.850132 0.057643 22 1 0 0.766665 -2.314058 -1.259586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079713 0.000000 3 C 1.425868 2.247222 0.000000 4 H 2.254260 2.807282 1.080144 0.000000 5 C 1.387498 2.197733 2.260299 3.250393 0.000000 6 C 2.229360 3.216269 1.384252 2.207466 2.267689 7 H 2.165062 2.617558 3.220207 4.241385 1.094843 8 H 2.555315 3.425098 2.193187 3.134440 2.295005 9 C 3.538291 4.565513 2.491071 2.879053 3.396332 10 O 4.104375 5.108062 2.987891 3.026388 4.057507 11 O 4.497453 5.502719 3.593789 4.093025 4.139084 12 C 5.834234 6.865663 4.861093 5.198124 5.422237 13 H 6.492160 7.483384 5.558562 5.947709 6.063016 14 H 6.127690 7.136720 4.981293 5.088396 5.914757 15 H 6.075236 7.143583 5.255474 5.660593 5.461921 16 C 2.553971 3.462676 2.915782 3.726941 1.488819 17 O 3.665466 4.578180 3.916853 4.743772 2.439755 18 O 2.810038 3.593749 3.038022 3.502604 2.331260 19 C 4.235212 5.029651 4.229957 4.518882 3.694644 20 H 4.646705 5.277888 4.719638 4.842866 4.319851 21 H 4.834643 5.634539 4.975006 5.414614 4.011971 22 H 4.523854 5.420704 4.162657 4.323603 4.094972 6 7 8 9 10 6 C 0.000000 7 H 3.096027 0.000000 8 H 1.098219 2.755381 0.000000 9 C 1.469145 4.246629 2.167656 0.000000 10 O 2.421222 5.020583 3.304429 1.209107 0.000000 11 O 2.303589 4.748074 2.382590 1.374904 2.269081 12 C 3.663130 6.040230 3.827177 2.405896 2.694345 13 H 4.292395 6.556914 4.223456 3.240085 3.713066 14 H 3.985435 6.664351 4.382987 2.595091 2.481843 15 H 4.063700 6.036693 4.230698 2.812063 2.923583 16 C 2.632489 2.151805 2.905532 3.127520 3.496400 17 O 3.275170 2.740066 3.332165 3.426436 3.811087 18 O 3.227460 3.167446 3.852454 3.542618 3.476078 19 C 4.243023 4.450115 4.919418 4.081863 3.662421 20 H 5.002067 5.075536 5.749992 4.931368 4.404074 21 H 4.782030 4.554238 5.273859 4.598151 4.309781 22 H 4.032448 4.961183 4.813003 3.519958 2.862636 11 12 13 14 15 11 O 0.000000 12 C 1.451275 0.000000 13 H 2.002382 1.094933 0.000000 14 H 2.102188 1.095357 1.816452 0.000000 15 H 2.075076 1.094850 1.814278 1.803807 0.000000 16 C 3.895786 4.903098 5.687407 5.388311 4.679681 17 O 3.838274 4.627555 5.347092 5.268734 4.184365 18 O 4.613131 5.480689 6.408047 5.725851 5.247207 19 C 5.067767 5.584769 6.592328 5.740002 5.132389 20 H 6.025932 6.549163 7.582818 6.599426 6.136172 21 H 5.361483 5.793225 6.737177 6.097285 5.173932 22 H 4.496585 4.822030 5.878704 4.845238 4.386290 16 17 18 19 20 16 C 0.000000 17 O 1.209657 0.000000 18 O 1.380774 2.265401 0.000000 19 C 2.415985 2.695940 1.455371 0.000000 20 H 3.241474 3.682834 2.005410 1.094374 0.000000 21 H 2.591059 2.412536 2.110105 1.095132 1.816079 22 H 2.839293 3.025168 2.069221 1.096759 1.815807 21 22 21 H 0.000000 22 H 1.809092 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2875649 0.7285149 0.6078805 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4810462017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000387 -0.000261 0.000098 Rot= 1.000000 -0.000031 -0.000033 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.158884153766 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=1.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.39D-05 Max=4.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.14D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.42D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=5.85D-08 Max=7.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.23D-08 NDo= 69 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 -0.000932888 0.000936397 0.011640655 2 1 -0.001944121 0.001936353 0.001372372 3 6 -0.004647831 -0.008250468 0.001404731 4 1 0.001170576 -0.002025794 -0.000203924 5 6 0.028394014 -0.000134750 0.001518816 6 6 -0.012003644 0.005301114 -0.011756486 7 1 0.004834352 -0.000995786 -0.000639826 8 1 0.001308677 -0.002317031 0.000339317 9 6 -0.007622132 0.003298527 -0.005285163 10 8 -0.001810970 -0.002287273 -0.001446905 11 8 -0.002437992 -0.000677588 -0.000195413 12 6 -0.000875682 -0.000986295 0.000562929 13 1 -0.000091425 -0.000122928 0.000049820 14 1 -0.000105080 -0.000118691 0.000053140 15 1 -0.000026013 -0.000067928 0.000037657 16 6 0.000215345 0.002364323 0.001750761 17 8 -0.001551457 0.002218652 -0.000352973 18 8 -0.001381917 0.001053565 0.000614457 19 6 -0.000424564 0.000712277 0.000422008 20 1 -0.000017858 0.000082163 0.000049489 21 1 -0.000023094 0.000069999 0.000037619 22 1 -0.000026296 0.000011163 0.000026919 ------------------------------------------------------------------- Cartesian Forces: Max 0.028394014 RMS 0.004816721 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 = 0.000001866 at pt 67 Maximum DWI gradient std dev = 0.003310169 at pt 24 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06312 # 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 1.660141 1.976117 -0.127614 2 1 0 2.388991 2.766653 -0.231697 3 6 0 0.462154 1.816708 -0.894695 4 1 0 0.351798 1.916525 -1.964876 5 6 0 1.614235 1.060283 0.907307 6 6 0 -0.471469 1.317748 -0.010461 7 1 0 2.010532 1.305644 1.897856 8 1 0 -0.595625 1.683734 1.018063 9 6 0 -1.444344 0.294361 -0.409255 10 8 0 -1.411970 -0.459517 -1.353996 11 8 0 -2.449588 0.271550 0.527877 12 6 0 -3.494434 -0.716966 0.336726 13 1 0 -4.301446 -0.344014 0.975890 14 1 0 -3.791619 -0.762104 -0.716609 15 1 0 -3.118417 -1.686929 0.678022 16 6 0 1.382124 -0.402923 0.750507 17 8 0 0.945103 -1.200520 1.547729 18 8 0 1.928197 -0.802971 -0.453644 19 6 0 1.763979 -2.202569 -0.817314 20 1 0 2.557556 -2.356181 -1.555080 21 1 0 1.884674 -2.849619 0.057918 22 1 0 0.766461 -2.313969 -1.259387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080279 0.000000 3 C 1.431432 2.248257 0.000000 4 H 2.256290 2.806560 1.080476 0.000000 5 C 1.382722 2.193006 2.268630 3.252128 0.000000 6 C 2.234040 3.214109 1.379305 2.203643 2.293196 7 H 2.162137 2.610129 3.233729 4.247973 1.094733 8 H 2.546870 3.412118 2.189800 3.138428 2.298791 9 C 3.541956 4.564889 2.487554 2.877064 3.416852 10 O 4.107821 5.110287 2.984040 3.021527 4.072002 11 O 4.497232 5.496757 3.590190 4.094817 4.157009 12 C 5.834206 6.861006 4.857005 5.198669 5.438997 13 H 6.491629 7.476393 5.555150 5.950699 6.080463 14 H 6.129149 7.133527 4.977607 5.089315 5.931396 15 H 6.074667 7.140975 5.250657 5.657931 5.477019 16 C 2.551122 3.467668 2.912009 3.716815 1.489777 17 O 3.661841 4.581445 3.911821 4.733538 2.443176 18 O 2.810957 3.606079 3.034225 3.487766 2.328621 19 C 4.236495 5.042495 4.225557 4.503120 3.693636 20 H 4.648852 5.293693 4.715912 4.825901 4.315719 21 H 4.834518 5.646302 4.970477 5.399772 4.010229 22 H 4.525971 5.431525 4.157895 4.308914 4.098642 6 7 8 9 10 6 C 0.000000 7 H 3.130838 0.000000 8 H 1.098737 2.776516 0.000000 9 C 1.467257 4.275701 2.165160 0.000000 10 O 2.418326 5.040224 3.299487 1.209098 0.000000 11 O 2.301585 4.779003 2.381538 1.374501 2.269925 12 C 3.660454 6.068998 3.825007 2.404609 2.694714 13 H 4.289879 6.588813 4.224529 3.238700 3.713594 14 H 3.980933 6.691485 4.382419 2.592352 2.482046 15 H 4.063056 6.062146 4.223917 2.812508 2.923628 16 C 2.641134 2.151862 2.887424 3.133715 3.498442 17 O 3.282729 2.745649 3.312599 3.431313 3.811153 18 O 3.232994 3.159523 3.836573 3.546848 3.476392 19 C 4.247455 4.443028 4.903029 4.085891 3.662364 20 H 5.005856 5.062703 5.734504 4.934926 4.403965 21 H 4.787800 4.546144 5.255954 4.602740 4.309751 22 H 4.035053 4.961602 4.798301 3.523318 2.862429 11 12 13 14 15 11 O 0.000000 12 C 1.451002 0.000000 13 H 2.002251 1.094939 0.000000 14 H 2.101960 1.095387 1.816391 0.000000 15 H 2.074974 1.094851 1.814306 1.803746 0.000000 16 C 3.896986 4.904147 5.688342 5.389718 4.680683 17 O 3.838101 4.627078 5.346670 5.268394 4.183919 18 O 4.613348 5.480603 6.408014 5.726003 5.246938 19 C 5.068033 5.584778 6.592358 5.740188 5.132222 20 H 6.026207 6.549240 7.582911 6.599708 6.136066 21 H 5.361752 5.793164 6.737122 6.097370 5.173712 22 H 4.496910 4.822160 5.878849 4.845512 4.386229 16 17 18 19 20 16 C 0.000000 17 O 1.209426 0.000000 18 O 1.381380 2.264953 0.000000 19 C 2.417147 2.695940 1.455369 0.000000 20 H 3.242312 3.682796 2.005422 1.094376 0.000000 21 H 2.592017 2.412853 2.110062 1.095113 1.816043 22 H 2.840917 3.025159 2.069292 1.096759 1.815830 21 22 21 H 0.000000 22 H 1.809037 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2881845 0.7273883 0.6072521 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4050753067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000378 -0.000254 0.000085 Rot= 1.000000 -0.000029 -0.000034 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161254194970 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.60D-04 Max=6.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=1.65D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.35D-05 Max=4.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.10D-06 Max=6.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.36D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-07 Max=2.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=5.31D-08 Max=6.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.75D-09 Max=1.52D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.18D-08 NDo= 69 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 -0.001266354 0.001329613 0.012160291 2 1 -0.002081484 0.002014847 0.001446586 3 6 -0.004249700 -0.008585681 0.001481695 4 1 0.001259687 -0.002082597 -0.000178737 5 6 0.029983113 -0.000493090 0.001471548 6 6 -0.012398388 0.005303752 -0.011819853 7 1 0.005169193 -0.001082548 -0.000767952 8 1 0.001186974 -0.002276153 0.000232725 9 6 -0.008294632 0.003462842 -0.005772125 10 8 -0.002149927 -0.002502994 -0.001649332 11 8 -0.002800875 -0.000737171 -0.000292786 12 6 -0.001044085 -0.001141893 0.000637331 13 1 -0.000106367 -0.000142738 0.000059096 14 1 -0.000127760 -0.000140595 0.000062078 15 1 -0.000027460 -0.000076006 0.000044939 16 6 0.000889802 0.002437816 0.002005675 17 8 -0.001813052 0.002601064 -0.000376213 18 8 -0.001541868 0.001128081 0.000663906 19 6 -0.000503426 0.000799730 0.000466092 20 1 -0.000022818 0.000091969 0.000053887 21 1 -0.000028645 0.000077784 0.000041323 22 1 -0.000031927 0.000013968 0.000029826 ------------------------------------------------------------------- Cartesian Forces: Max 0.029983113 RMS 0.005052730 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 = 0.000001637 at pt 67 Maximum DWI gradient std dev = 0.002891187 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.24030 # 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 1.659330 1.976949 -0.120658 2 1 0 2.374950 2.780578 -0.221859 3 6 0 0.459877 1.811807 -0.893812 4 1 0 0.360456 1.902508 -1.966182 5 6 0 1.631425 1.059914 0.908077 6 6 0 -0.478481 1.320696 -0.017124 7 1 0 2.046169 1.298253 1.892658 8 1 0 -0.588191 1.668956 1.019710 9 6 0 -1.449162 0.296342 -0.412616 10 8 0 -1.412953 -0.460615 -1.354738 11 8 0 -2.450848 0.271228 0.527728 12 6 0 -3.495072 -0.717653 0.337106 13 1 0 -4.302208 -0.345038 0.976318 14 1 0 -3.792555 -0.763123 -0.716162 15 1 0 -3.118604 -1.687464 0.678349 16 6 0 1.382826 -0.401554 0.751702 17 8 0 0.944286 -1.199339 1.547567 18 8 0 1.927518 -0.802484 -0.453359 19 6 0 1.763673 -2.202098 -0.817041 20 1 0 2.557384 -2.355537 -1.554706 21 1 0 1.884460 -2.849076 0.058207 22 1 0 0.766224 -2.313863 -1.259177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080820 0.000000 3 C 1.436568 2.248898 0.000000 4 H 2.258003 2.805683 1.080782 0.000000 5 C 1.378415 2.188668 2.276987 3.253720 0.000000 6 C 2.238666 3.211735 1.374877 2.200261 2.318558 7 H 2.159563 2.603184 3.247226 4.254104 1.094632 8 H 2.539025 3.399618 2.186417 3.141661 2.304363 9 C 3.545759 4.564170 2.484474 2.875422 3.437628 10 O 4.111398 5.112431 2.980578 3.017150 4.086634 11 O 4.497049 5.490632 3.586987 4.096839 4.175122 12 C 5.834234 6.856181 4.853344 5.199565 5.455889 13 H 6.491142 7.469240 5.552190 5.954008 6.098078 14 H 6.130716 7.130236 4.974435 5.090741 5.948208 15 H 6.074125 7.138130 5.246152 5.655555 5.492143 16 C 2.548478 3.472476 2.908353 3.706863 1.490685 17 O 3.658288 4.584474 3.906659 4.723213 2.446494 18 O 2.812092 3.618303 3.030262 3.472938 2.325877 19 C 4.237955 5.055191 4.221044 4.487464 3.692457 20 H 4.651175 5.309372 4.712014 4.809028 4.311381 21 H 4.834583 5.657916 4.965844 5.385006 4.008305 22 H 4.528237 5.442182 4.153130 4.294448 4.102186 6 7 8 9 10 6 C 0.000000 7 H 3.165696 0.000000 8 H 1.099248 2.799877 0.000000 9 C 1.465584 4.305282 2.162614 0.000000 10 O 2.415682 5.060111 3.294436 1.209087 0.000000 11 O 2.299669 4.810507 2.380164 1.374136 2.270792 12 C 3.657891 6.098276 3.822540 2.403334 2.695111 13 H 4.287480 6.621327 4.225160 3.237341 3.714159 14 H 3.976688 6.719071 4.381348 2.589614 2.482297 15 H 4.062384 6.088016 4.217235 2.812957 2.923670 16 C 2.649849 2.152010 2.871192 3.140518 3.500994 17 O 3.289848 2.751581 3.294576 3.436273 3.811255 18 O 3.238368 3.151344 3.821876 3.551204 3.476796 19 C 4.251729 4.435620 4.887737 4.089997 3.662354 20 H 5.009524 5.049341 5.720035 4.938547 4.403895 21 H 4.793346 4.537808 5.239380 4.607426 4.309767 22 H 4.037574 4.961825 4.784413 3.526723 2.862250 11 12 13 14 15 11 O 0.000000 12 C 1.450733 0.000000 13 H 2.002137 1.094945 0.000000 14 H 2.101743 1.095416 1.816323 0.000000 15 H 2.074864 1.094855 1.814335 1.803684 0.000000 16 C 3.898699 4.905680 5.689750 5.391653 4.682074 17 O 3.837912 4.626568 5.346200 5.268056 4.183405 18 O 4.613619 5.480558 6.408021 5.726243 5.246647 19 C 5.068326 5.584803 6.592399 5.740427 5.132024 20 H 6.026509 6.549339 7.583020 6.600051 6.135935 21 H 5.362056 5.793109 6.737062 6.097488 5.173449 22 H 4.497252 4.822307 5.879006 4.845836 4.386146 16 17 18 19 20 16 C 0.000000 17 O 1.209206 0.000000 18 O 1.381886 2.264497 0.000000 19 C 2.418255 2.695977 1.455345 0.000000 20 H 3.243017 3.682795 2.005410 1.094382 0.000000 21 H 2.592863 2.413246 2.109999 1.095093 1.816011 22 H 2.842668 3.025175 2.069351 1.096759 1.815854 21 22 21 H 0.000000 22 H 1.808979 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888024 0.7262130 0.6065851 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3230784046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000367 -0.000246 0.000074 Rot= 1.000000 -0.000027 -0.000034 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163706153119 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=6.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.44D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.30D-05 Max=4.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=6.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=1.32D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.40D-07 Max=2.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.95D-08 Max=6.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=9.09D-09 Max=1.42D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=6.28D-09 NDo= 69 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 -0.001600705 0.001710543 0.012387423 2 1 -0.002164782 0.002034377 0.001484403 3 6 -0.003668048 -0.008702559 0.001579308 4 1 0.001320602 -0.002080829 -0.000142311 5 6 0.030846755 -0.000851187 0.001347037 6 6 -0.012434377 0.005123321 -0.011542864 7 1 0.005373887 -0.001141661 -0.000892287 8 1 0.001012274 -0.002144602 0.000117414 9 6 -0.008772916 0.003532449 -0.006138159 10 8 -0.002501222 -0.002666827 -0.001841472 11 8 -0.003145213 -0.000781303 -0.000417455 12 6 -0.001215911 -0.001292700 0.000706010 13 1 -0.000120742 -0.000161987 0.000068701 14 1 -0.000151313 -0.000162864 0.000070944 15 1 -0.000028166 -0.000083054 0.000052406 16 6 0.001650514 0.002443917 0.002227463 17 8 -0.002052813 0.002982798 -0.000384959 18 8 -0.001662120 0.001169822 0.000684621 19 6 -0.000583884 0.000871772 0.000500168 20 1 -0.000028618 0.000099302 0.000056865 21 1 -0.000034992 0.000084036 0.000044216 22 1 -0.000038209 0.000017236 0.000032527 ------------------------------------------------------------------- Cartesian Forces: Max 0.030846755 RMS 0.005169446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001376 at pt 45 Maximum DWI gradient std dev = 0.002606629 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.41747 # 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 1.658349 1.977976 -0.113725 2 1 0 2.360671 2.794298 -0.211985 3 6 0 0.457986 1.806950 -0.892878 4 1 0 0.369338 1.888820 -1.967188 5 6 0 1.648718 1.059353 0.908749 6 6 0 -0.485350 1.323471 -0.023474 7 1 0 2.082372 1.290646 1.886736 8 1 0 -0.582112 1.655422 1.020493 9 6 0 -1.454139 0.298316 -0.416109 10 8 0 -1.414074 -0.461757 -1.355550 11 8 0 -2.452232 0.270894 0.527522 12 6 0 -3.495798 -0.718414 0.337517 13 1 0 -4.303054 -0.346175 0.976807 14 1 0 -3.793639 -0.764278 -0.715662 15 1 0 -3.118792 -1.688036 0.678722 16 6 0 1.383957 -0.400211 0.752998 17 8 0 0.943384 -1.198012 1.547406 18 8 0 1.926807 -0.801991 -0.453075 19 6 0 1.763325 -2.201596 -0.816755 20 1 0 2.557172 -2.354861 -1.554323 21 1 0 1.884204 -2.848503 0.058508 22 1 0 0.765946 -2.313734 -1.258952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081338 0.000000 3 C 1.441250 2.249152 0.000000 4 H 2.259386 2.804646 1.081066 0.000000 5 C 1.374560 2.184710 2.285302 3.255126 0.000000 6 C 2.243205 3.209160 1.370948 2.197302 2.343725 7 H 2.157328 2.596738 3.260591 4.259698 1.094537 8 H 2.531830 3.387627 2.183061 3.144197 2.311794 9 C 3.549687 4.563373 2.481835 2.874129 3.458634 10 O 4.115120 5.114522 2.977533 3.013283 4.101404 11 O 4.496911 5.484385 3.584183 4.099088 4.193423 12 C 5.834327 6.851228 4.850128 5.200828 5.472916 13 H 6.490707 7.461973 5.549700 5.957647 6.115859 14 H 6.132411 7.126899 4.971813 5.092703 5.965198 15 H 6.073607 7.135068 5.241964 5.653476 5.507287 16 C 2.546032 3.477075 2.904805 3.697097 1.491538 17 O 3.654783 4.587233 3.901333 4.712795 2.449710 18 O 2.813441 3.630380 3.026126 3.458137 2.323037 19 C 4.239587 5.067694 4.216414 4.471934 3.691108 20 H 4.653674 5.324878 4.707947 4.792275 4.306839 21 H 4.834830 5.669338 4.961096 5.370335 4.006208 22 H 4.530641 5.452640 4.148359 4.280228 4.105597 6 7 8 9 10 6 C 0.000000 7 H 3.200496 0.000000 8 H 1.099738 2.825405 0.000000 9 C 1.464124 4.335289 2.160092 0.000000 10 O 2.413295 5.080203 3.289406 1.209076 0.000000 11 O 2.297856 4.842519 2.378505 1.373820 2.271676 12 C 3.655463 6.128000 3.819833 2.402095 2.695538 13 H 4.285224 6.654384 4.225365 3.236032 3.714762 14 H 3.972732 6.747051 4.379850 2.586909 2.482601 15 H 4.061683 6.114242 4.210732 2.813418 2.923711 16 C 2.658627 2.152241 2.857029 3.147943 3.504103 17 O 3.296486 2.757872 3.278241 3.441295 3.811408 18 O 3.243555 3.142936 3.808538 3.555677 3.477313 19 C 4.255811 4.427911 4.873720 4.094161 3.662404 20 H 5.013040 5.035478 5.706764 4.942216 4.403879 21 H 4.798633 4.529265 5.224316 4.612187 4.309844 22 H 4.039976 4.961843 4.771513 3.530152 2.862103 11 12 13 14 15 11 O 0.000000 12 C 1.450470 0.000000 13 H 2.002042 1.094950 0.000000 14 H 2.101537 1.095444 1.816250 0.000000 15 H 2.074746 1.094861 1.814365 1.803622 0.000000 16 C 3.900970 4.907737 5.691670 5.394164 4.683883 17 O 3.837715 4.626033 5.345682 5.267730 4.182823 18 O 4.613961 5.480572 6.408081 5.726594 5.246343 19 C 5.068650 5.584850 6.592451 5.740728 5.131790 20 H 6.026840 6.549463 7.583149 6.600463 6.135773 21 H 5.362397 5.793060 6.736994 6.097642 5.173135 22 H 4.497607 4.822471 5.879173 4.846215 4.386031 16 17 18 19 20 16 C 0.000000 17 O 1.208998 0.000000 18 O 1.382290 2.264041 0.000000 19 C 2.419303 2.696060 1.455294 0.000000 20 H 3.243581 3.682843 2.005370 1.094390 0.000000 21 H 2.593588 2.413728 2.109916 1.095073 1.815982 22 H 2.844547 3.025222 2.069397 1.096758 1.815882 21 22 21 H 0.000000 22 H 1.808917 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2894238 0.7249872 0.6058781 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2349023458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000355 -0.000236 0.000063 Rot= 1.000000 -0.000025 -0.000035 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166187854735 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=5.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.41D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.24D-05 Max=4.29D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.90D-06 Max=6.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-07 Max=2.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.62D-08 Max=5.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-09 Max=1.30D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=5.89D-09 NDo= 69 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 -0.001905080 0.002049979 0.012397763 2 1 -0.002199726 0.002006606 0.001493681 3 6 -0.002989009 -0.008651272 0.001710535 4 1 0.001357151 -0.002035963 -0.000098323 5 6 0.031110718 -0.001176820 0.001151717 6 6 -0.012187558 0.004810410 -0.011032562 7 1 0.005463758 -0.001174238 -0.001008778 8 1 0.000807409 -0.001948711 0.000006664 9 6 -0.009066503 0.003520810 -0.006388976 10 8 -0.002861772 -0.002778903 -0.002021896 11 8 -0.003467246 -0.000809745 -0.000570360 12 6 -0.001387614 -0.001437424 0.000768507 13 1 -0.000134134 -0.000180293 0.000078601 14 1 -0.000175331 -0.000185234 0.000079652 15 1 -0.000028211 -0.000089077 0.000059984 16 6 0.002450082 0.002397650 0.002412643 17 8 -0.002261238 0.003361388 -0.000379026 18 8 -0.001737856 0.001180824 0.000676346 19 6 -0.000665171 0.000926628 0.000524063 20 1 -0.000035339 0.000103679 0.000058365 21 1 -0.000042152 0.000088623 0.000046277 22 1 -0.000045175 0.000021081 0.000035125 ------------------------------------------------------------------- Cartesian Forces: Max 0.031110718 RMS 0.005192891 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 = 0.000001122 at pt 45 Maximum DWI gradient std dev = 0.002384350 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.59465 # 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 1.657207 1.979186 -0.106807 2 1 0 2.346226 2.807763 -0.202081 3 6 0 0.456481 1.802138 -0.891859 4 1 0 0.378437 1.875475 -1.967877 5 6 0 1.666093 1.058617 0.909299 6 6 0 -0.492050 1.326057 -0.029512 7 1 0 2.119017 1.282870 1.880062 8 1 0 -0.577417 1.643254 1.020502 9 6 0 -1.459255 0.300273 -0.419728 10 8 0 -1.415352 -0.462941 -1.356438 11 8 0 -2.453753 0.270551 0.527245 12 6 0 -3.496622 -0.719258 0.337963 13 1 0 -4.303989 -0.347435 0.977364 14 1 0 -3.794888 -0.765587 -0.715102 15 1 0 -3.118979 -1.688647 0.679148 16 6 0 1.385544 -0.398900 0.754391 17 8 0 0.942398 -1.196521 1.547250 18 8 0 1.926070 -0.801498 -0.452799 19 6 0 1.762930 -2.201066 -0.816457 20 1 0 2.556912 -2.354164 -1.553932 21 1 0 1.883897 -2.847903 0.058822 22 1 0 0.765618 -2.313577 -1.258709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081833 0.000000 3 C 1.445474 2.249046 0.000000 4 H 2.260440 2.803460 1.081334 0.000000 5 C 1.371130 2.181113 2.293503 3.256294 0.000000 6 C 2.247634 3.206406 1.367482 2.194736 2.368644 7 H 2.155405 2.590799 3.273715 4.264672 1.094445 8 H 2.525316 3.376163 2.179751 3.146107 2.321100 9 C 3.553731 4.562517 2.479628 2.873176 3.479828 10 O 4.119003 5.116592 2.974925 3.009938 4.116310 11 O 4.496826 5.478061 3.581770 4.101550 4.211905 12 C 5.834499 6.846195 4.847363 5.202463 5.490072 13 H 6.490335 7.454644 5.547678 5.961618 6.133799 14 H 6.134260 7.123573 4.969768 5.095223 5.982367 15 H 6.073111 7.131811 5.238087 5.651692 5.522440 16 C 2.543768 3.481441 2.901356 3.687518 1.492334 17 O 3.651298 4.589682 3.895809 4.702268 2.452828 18 O 2.814996 3.642273 3.021819 3.443372 2.320113 19 C 4.241378 5.079966 4.211667 4.456543 3.689599 20 H 4.656347 5.340166 4.703721 4.775662 4.302108 21 H 4.835247 5.680526 4.956228 5.355764 4.003954 22 H 4.533170 5.462866 4.143580 4.266261 4.108869 6 7 8 9 10 6 C 0.000000 7 H 3.235121 0.000000 8 H 1.100196 2.852976 0.000000 9 C 1.462870 4.365612 2.157661 0.000000 10 O 2.411169 5.100446 3.284515 1.209069 0.000000 11 O 2.296160 4.874949 2.376605 1.373560 2.272564 12 C 3.653191 6.158083 3.816946 2.400917 2.695993 13 H 4.283136 6.687881 4.225168 3.234796 3.715400 14 H 3.969099 6.775347 4.378008 2.584276 2.482961 15 H 4.060960 6.140741 4.204477 2.813896 2.923749 16 C 2.667459 2.152549 2.845070 3.155991 3.507808 17 O 3.302608 2.764521 3.263682 3.446351 3.811631 18 O 3.248534 3.134336 3.796693 3.560256 3.477972 19 C 4.259673 4.419935 4.861115 4.098362 3.662532 20 H 5.016378 5.021164 5.694829 4.945912 4.403931 21 H 4.803631 4.520562 5.210891 4.617000 4.309994 22 H 4.042226 4.961654 4.759733 3.533576 2.861999 11 12 13 14 15 11 O 0.000000 12 C 1.450216 0.000000 13 H 2.001971 1.094955 0.000000 14 H 2.101345 1.095470 1.816171 0.000000 15 H 2.074622 1.094869 1.814396 1.803560 0.000000 16 C 3.903839 4.910355 5.694133 5.397290 4.686132 17 O 3.837519 4.625479 5.345118 5.267430 4.182173 18 O 4.614394 5.480663 6.408212 5.727081 5.246033 19 C 5.069008 5.584920 6.592515 5.741099 5.131515 20 H 6.027204 6.549615 7.583296 6.600953 6.135576 21 H 5.362777 5.793016 6.736913 6.097836 5.172760 22 H 4.497966 4.822646 5.879341 4.846649 4.385877 16 17 18 19 20 16 C 0.000000 17 O 1.208802 0.000000 18 O 1.382593 2.263593 0.000000 19 C 2.420287 2.696200 1.455215 0.000000 20 H 3.243997 3.682950 2.005299 1.094402 0.000000 21 H 2.594184 2.414312 2.109812 1.095054 1.815958 22 H 2.846554 3.025305 2.069426 1.096758 1.815912 21 22 21 H 0.000000 22 H 1.808850 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900549 0.7237097 0.6051301 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1405696528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000342 -0.000225 0.000052 Rot= 1.000000 -0.000022 -0.000035 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168658988576 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=5.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.76D-06 Max=6.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=1.21D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.22D-07 Max=1.87D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.31D-08 Max=5.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.83D-09 Max=1.18D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.11D-09 Max=5.42D-09 NDo= 69 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 -0.002154647 0.002329044 0.012254089 2 1 -0.002193086 0.001942796 0.001481667 3 6 -0.002282114 -0.008475789 0.001879186 4 1 0.001373303 -0.001962082 -0.000049864 5 6 0.030893418 -0.001449561 0.000898152 6 6 -0.011732224 0.004410709 -0.010376434 7 1 0.005455341 -0.001182278 -0.001113718 8 1 0.000591755 -0.001713874 -0.000091063 9 6 -0.009190566 0.003440722 -0.006532359 10 8 -0.003227335 -0.002840446 -0.002189392 11 8 -0.003763448 -0.000822333 -0.000750860 12 6 -0.001555122 -0.001574544 0.000824179 13 1 -0.000146111 -0.000197232 0.000088715 14 1 -0.000199375 -0.000207389 0.000088097 15 1 -0.000027661 -0.000094076 0.000067581 16 6 0.003246722 0.002313303 0.002558658 17 8 -0.002430106 0.003734489 -0.000358904 18 8 -0.001766216 0.001163710 0.000640886 19 6 -0.000746587 0.000963057 0.000537842 20 1 -0.000043029 0.000104736 0.000058362 21 1 -0.000050095 0.000091472 0.000047497 22 1 -0.000052818 0.000025567 0.000037682 ------------------------------------------------------------------- Cartesian Forces: Max 0.030893418 RMS 0.005145786 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 = 0.000000896 at pt 45 Maximum DWI gradient std dev = 0.002221044 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.77182 # 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 1.655922 1.980559 -0.099890 2 1 0 2.331690 2.820923 -0.192146 3 6 0 0.455353 1.797374 -0.890719 4 1 0 0.387745 1.862471 -1.968229 5 6 0 1.683524 1.057727 0.909703 6 6 0 -0.498562 1.328444 -0.035244 7 1 0 2.155954 1.274984 1.872628 8 1 0 -0.574097 1.632520 1.019835 9 6 0 -1.464485 0.302200 -0.423462 10 8 0 -1.416809 -0.464161 -1.357409 11 8 0 -2.455420 0.270199 0.526881 12 6 0 -3.497554 -0.720191 0.338447 13 1 0 -4.305015 -0.348825 0.978001 14 1 0 -3.796321 -0.767066 -0.714477 15 1 0 -3.119163 -1.689300 0.679632 16 6 0 1.387603 -0.397622 0.755880 17 8 0 0.941332 -1.194848 1.547103 18 8 0 1.925319 -0.801009 -0.452539 19 6 0 1.762482 -2.200512 -0.816149 20 1 0 2.556591 -2.353460 -1.553541 21 1 0 1.883528 -2.847279 0.059146 22 1 0 0.765231 -2.313385 -1.258445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082305 0.000000 3 C 1.449253 2.248621 0.000000 4 H 2.261175 2.802146 1.081590 0.000000 5 C 1.368086 2.177854 2.301521 3.257169 0.000000 6 C 2.251940 3.203504 1.364437 2.192523 2.393264 7 H 2.153763 2.585362 3.286491 4.268944 1.094356 8 H 2.519504 3.365233 2.176502 3.147466 2.332245 9 C 3.557883 4.561624 2.477832 2.872543 3.501158 10 O 4.123068 5.118678 2.972765 3.007113 4.131344 11 O 4.496810 5.471710 3.579728 4.104203 4.230556 12 C 5.834767 6.841133 4.845044 5.204463 5.507349 13 H 6.490042 7.447308 5.546115 5.965911 6.151882 14 H 6.136295 7.120323 4.968314 5.098310 5.999710 15 H 6.072640 7.128387 5.234507 5.650189 5.537588 16 C 2.541669 3.485553 2.897996 3.678112 1.493074 17 O 3.647798 4.591785 3.890056 4.691611 2.455854 18 O 2.816747 3.653948 3.017349 3.428641 2.317125 19 C 4.243317 5.091972 4.206808 4.441286 3.687942 20 H 4.659187 5.355204 4.699356 4.759194 4.297209 21 H 4.835817 5.691442 4.951235 5.341288 4.001565 22 H 4.535807 5.472834 4.138790 4.252536 4.111997 6 7 8 9 10 6 C 0.000000 7 H 3.269448 0.000000 8 H 1.100618 2.882407 0.000000 9 C 1.461813 4.396125 2.155377 0.000000 10 O 2.409301 5.120782 3.279867 1.209066 0.000000 11 O 2.294593 4.907687 2.374509 1.373364 2.273444 12 C 3.651096 6.188424 3.813940 2.399824 2.696475 13 H 4.281235 6.721699 4.224598 3.233658 3.716070 14 H 3.965820 6.803871 4.375909 2.581759 2.483382 15 H 4.060218 6.167421 4.198522 2.814400 2.923783 16 C 2.676340 2.152928 2.835386 3.164649 3.512143 17 O 3.308189 2.771523 3.250930 3.451410 3.811945 18 O 3.253292 3.125594 3.786427 3.564925 3.478805 19 C 4.263292 4.411736 4.850008 4.102571 3.662755 20 H 5.019522 5.006470 5.684321 4.949612 4.404069 21 H 4.808318 4.511761 5.199177 4.621830 4.310233 22 H 4.044294 4.961262 4.749161 3.536964 2.861944 11 12 13 14 15 11 O 0.000000 12 C 1.449974 0.000000 13 H 2.001925 1.094959 0.000000 14 H 2.101168 1.095494 1.816088 0.000000 15 H 2.074494 1.094878 1.814426 1.803496 0.000000 16 C 3.907332 4.913558 5.697158 5.401065 4.688836 17 O 3.837335 4.624917 5.344510 5.267172 4.181460 18 O 4.614935 5.480853 6.408430 5.727733 5.245729 19 C 5.069402 5.585018 6.592590 5.741550 5.131195 20 H 6.027603 6.549798 7.583462 6.601527 6.135337 21 H 5.363200 5.792974 6.736811 6.098070 5.172314 22 H 4.498320 4.822827 5.879504 4.847139 4.385674 16 17 18 19 20 16 C 0.000000 17 O 1.208619 0.000000 18 O 1.382800 2.263163 0.000000 19 C 2.421203 2.696406 1.455107 0.000000 20 H 3.244266 3.683128 2.005196 1.094417 0.000000 21 H 2.594649 2.415011 2.109689 1.095034 1.815938 22 H 2.848684 3.025431 2.069438 1.096758 1.815946 21 22 21 H 0.000000 22 H 1.808777 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2907028 0.7223801 0.6043409 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0402372645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000327 -0.000214 0.000044 Rot= 1.000000 -0.000020 -0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171089375677 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=5.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.36D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.13D-05 Max=4.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.61D-06 Max=6.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.14D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.14D-07 Max=1.68D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.03D-08 Max=4.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-09 Max=1.04D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.04D-09 Max=5.75D-09 NDo= 69 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 -0.002332912 0.002538661 0.012003834 2 1 -0.002151959 0.001853048 0.001454432 3 6 -0.001597517 -0.008212392 0.002082019 4 1 0.001372774 -0.001870906 0.000000594 5 6 0.030300158 -0.001659798 0.000603577 6 6 -0.011135412 0.003962259 -0.009640323 7 1 0.005365167 -0.001168441 -0.001203883 8 1 0.000380245 -0.001462202 -0.000171411 9 6 -0.009164527 0.003303848 -0.006577762 10 8 -0.003592797 -0.002853928 -0.002343314 11 8 -0.004031012 -0.000819170 -0.000956640 12 6 -0.001714202 -0.001702386 0.000872306 13 1 -0.000156283 -0.000212398 0.000098918 14 1 -0.000222980 -0.000228983 0.000096159 15 1 -0.000026559 -0.000098049 0.000075084 16 6 0.004006161 0.002203713 0.002663572 17 8 -0.002552920 0.004099780 -0.000325596 18 8 -0.001746309 0.001121390 0.000581651 19 6 -0.000827557 0.000980432 0.000541780 20 1 -0.000051707 0.000102254 0.000056879 21 1 -0.000058758 0.000092562 0.000047900 22 1 -0.000061096 0.000030708 0.000040225 ------------------------------------------------------------------- Cartesian Forces: Max 0.030300158 RMS 0.005046820 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 = 0.000000704 at pt 45 Maximum DWI gradient std dev = 0.002113153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.94900 # 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 1.654520 1.982074 -0.092962 2 1 0 2.317141 2.833737 -0.182175 3 6 0 0.454584 1.792657 -0.889423 4 1 0 0.397250 1.849789 -1.968230 5 6 0 1.700981 1.056705 0.909940 6 6 0 -0.504872 1.330625 -0.040679 7 1 0 2.193025 1.267051 1.864439 8 1 0 -0.572116 1.623243 1.018593 9 6 0 -1.469800 0.304084 -0.427295 10 8 0 -1.418464 -0.465410 -1.358471 11 8 0 -2.457241 0.269843 0.526412 12 6 0 -3.498600 -0.721221 0.338969 13 1 0 -4.306132 -0.350351 0.978725 14 1 0 -3.797953 -0.768733 -0.713781 15 1 0 -3.119343 -1.689994 0.680181 16 6 0 1.390144 -0.396378 0.757457 17 8 0 0.940196 -1.192971 1.546969 18 8 0 1.924568 -0.800531 -0.452301 19 6 0 1.761975 -2.199939 -0.815833 20 1 0 2.556198 -2.352767 -1.553154 21 1 0 1.883086 -2.846637 0.059479 22 1 0 0.764773 -2.313150 -1.258155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082754 0.000000 3 C 1.452610 2.247925 0.000000 4 H 2.261605 2.800737 1.081838 0.000000 5 C 1.365386 2.174905 2.309293 3.257691 0.000000 6 C 2.256124 3.200489 1.361763 2.190618 2.417539 7 H 2.152363 2.580415 3.298818 4.272440 1.094268 8 H 2.514403 3.354840 2.173325 3.148350 2.345152 9 C 3.562135 4.560719 2.476422 2.872205 3.522568 10 O 4.127339 5.120820 2.971057 3.004791 4.146500 11 O 4.496881 5.465380 3.578027 4.107017 4.249359 12 C 5.835154 6.836093 4.843160 5.206814 5.524732 13 H 6.489845 7.440017 5.544987 5.970507 6.170084 14 H 6.138552 7.117217 4.967458 5.101963 6.017222 15 H 6.072199 7.124827 5.231201 5.648944 5.552716 16 C 2.539713 3.489395 2.894712 3.668851 1.493760 17 O 3.644249 4.593506 3.884044 4.680791 2.458789 18 O 2.818678 3.665377 3.012731 3.413932 2.314091 19 C 4.245388 5.103687 4.201845 4.426148 3.686155 20 H 4.662192 5.369968 4.694875 4.742870 4.292170 21 H 4.836521 5.702057 4.946118 5.326888 3.999066 22 H 4.538533 5.482521 4.133985 4.239026 4.114978 6 7 8 9 10 6 C 0.000000 7 H 3.303357 0.000000 8 H 1.101002 2.913475 0.000000 9 C 1.460939 4.426697 2.153279 0.000000 10 O 2.407689 5.141151 3.275547 1.209067 0.000000 11 O 2.293162 4.940619 2.372263 1.373234 2.274300 12 C 3.649193 6.218913 3.810867 2.398841 2.696981 13 H 4.279537 6.755703 4.223688 3.232639 3.716766 14 H 3.962922 6.832529 4.373636 2.579400 2.483867 15 H 4.059462 6.194177 4.192901 2.814931 2.923815 16 C 2.685265 2.153375 2.827989 3.173888 3.517129 17 O 3.313214 2.778863 3.239958 3.456440 3.812375 18 O 3.257827 3.116770 3.777783 3.569668 3.479844 19 C 4.266654 4.403371 4.840436 4.106758 3.663092 20 H 5.022460 4.991484 5.675287 4.953289 4.404312 21 H 4.812681 4.502929 5.189195 4.626645 4.310576 22 H 4.046152 4.960680 4.739836 3.540277 2.861946 11 12 13 14 15 11 O 0.000000 12 C 1.449749 0.000000 13 H 2.001905 1.094961 0.000000 14 H 2.101007 1.095515 1.816003 0.000000 15 H 2.074364 1.094889 1.814453 1.803431 0.000000 16 C 3.911471 4.917364 5.700758 5.405510 4.692002 17 O 3.837179 4.624361 5.343862 5.266975 4.180694 18 O 4.615608 5.481163 6.408753 5.728580 5.245445 19 C 5.069836 5.585143 6.592673 5.742087 5.130825 20 H 6.028039 6.550012 7.583644 6.602193 6.135048 21 H 5.363667 5.792931 6.736682 6.098346 5.171788 22 H 4.498657 4.823007 5.879651 4.847684 4.385411 16 17 18 19 20 16 C 0.000000 17 O 1.208447 0.000000 18 O 1.382919 2.262760 0.000000 19 C 2.422051 2.696690 1.454968 0.000000 20 H 3.244389 3.683389 2.005061 1.094436 0.000000 21 H 2.594983 2.415840 2.109547 1.095015 1.815922 22 H 2.850930 3.025607 2.069430 1.096758 1.815984 21 22 21 H 0.000000 22 H 1.808699 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913742 0.7209981 0.6035104 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9341519588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000311 -0.000202 0.000036 Rot= 1.000000 -0.000018 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173457048190 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=5.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.07D-05 Max=3.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.45D-06 Max=6.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.06D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.80D-08 Max=4.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.73D-09 Max=9.03D-08 NDo= 69 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 -0.002432016 0.002677451 0.011680475 2 1 -0.002083267 0.001745945 0.001416679 3 6 -0.000967437 -0.007889936 0.002311330 4 1 0.001358797 -0.001771454 0.000051155 5 6 0.029421097 -0.001806121 0.000287388 6 6 -0.010453609 0.003494713 -0.008870429 7 1 0.005209019 -0.001135861 -0.001276701 8 1 0.000183315 -0.001211327 -0.000233092 9 6 -0.009010509 0.003120777 -0.006535941 10 8 -0.003952465 -0.002823036 -0.002483738 11 8 -0.004268154 -0.000800702 -0.001183764 12 6 -0.001860817 -0.001819254 0.000912181 13 1 -0.000164352 -0.000225448 0.000109037 14 1 -0.000245693 -0.000249658 0.000103705 15 1 -0.000024924 -0.000100994 0.000082367 16 6 0.004702079 0.002079809 0.002726175 17 8 -0.002625048 0.004454910 -0.000280568 18 8 -0.001679014 0.001056848 0.000503105 19 6 -0.000907667 0.000978759 0.000536372 20 1 -0.000061344 0.000096183 0.000053983 21 1 -0.000068051 0.000091924 0.000047531 22 1 -0.000069940 0.000036475 0.000042750 ------------------------------------------------------------------- Cartesian Forces: Max 0.029421097 RMS 0.004910798 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 = 0.000000548 at pt 45 Maximum DWI gradient std dev = 0.002053616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.12618 # 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 1.653034 1.983708 -0.086012 2 1 0 2.302657 2.846172 -0.172162 3 6 0 0.454152 1.787986 -0.887941 4 1 0 0.406944 1.837399 -1.967863 5 6 0 1.718435 1.055575 0.909994 6 6 0 -0.510973 1.332597 -0.045826 7 1 0 2.230065 1.259136 1.855524 8 1 0 -0.571413 1.615398 1.016878 9 6 0 -1.475172 0.305910 -0.431212 10 8 0 -1.420337 -0.466678 -1.359630 11 8 0 -2.459226 0.269487 0.525821 12 6 0 -3.499766 -0.722353 0.339531 13 1 0 -4.307338 -0.352014 0.979545 14 1 0 -3.799801 -0.770601 -0.713010 15 1 0 -3.119514 -1.690729 0.680800 16 6 0 1.393170 -0.395167 0.759112 17 8 0 0.938999 -1.190872 1.546854 18 8 0 1.923831 -0.800070 -0.452095 19 6 0 1.761403 -2.199352 -0.815512 20 1 0 2.555719 -2.352106 -1.552780 21 1 0 1.882561 -2.845984 0.059818 22 1 0 0.764235 -2.312864 -1.257838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083179 0.000000 3 C 1.455580 2.247013 0.000000 4 H 2.261749 2.799267 1.082082 0.000000 5 C 1.362988 2.172237 2.316766 3.257809 0.000000 6 C 2.260196 3.197403 1.359413 2.188978 2.441433 7 H 2.151170 2.575939 3.310611 4.275096 1.094180 8 H 2.510017 3.344981 2.170232 3.148832 2.359710 9 C 3.566488 4.559828 2.475367 2.872127 3.544003 10 O 4.131840 5.123060 2.969800 3.002944 4.161771 11 O 4.497063 5.459123 3.576637 4.109956 4.268299 12 C 5.835683 6.831129 4.841690 5.209489 5.542209 13 H 6.489764 7.432823 5.544267 5.975382 6.188383 14 H 6.141071 7.114321 4.967201 5.106174 6.034897 15 H 6.071796 7.121163 5.228146 5.647921 5.567807 16 C 2.537875 3.492953 2.891487 3.659698 1.494394 17 O 3.640612 4.594813 3.877744 4.669770 2.461633 18 O 2.820775 3.676541 3.007982 3.399227 2.311037 19 C 4.247577 5.115093 4.196787 4.411104 3.684259 20 H 4.665354 5.384445 4.690305 4.726678 4.287025 21 H 4.837341 5.712349 4.940878 5.312534 3.996485 22 H 4.541329 5.491911 4.129158 4.225692 4.117812 6 7 8 9 10 6 C 0.000000 7 H 3.336738 0.000000 8 H 1.101348 2.945934 0.000000 9 C 1.460236 4.457194 2.151395 0.000000 10 O 2.406328 5.161500 3.271621 1.209074 0.000000 11 O 2.291871 4.973627 2.369906 1.373172 2.275116 12 C 3.647493 6.249440 3.807773 2.397989 2.697507 13 H 4.278047 6.789755 4.222468 3.231758 3.717481 14 H 3.960425 6.861230 4.371269 2.577244 2.484418 15 H 4.058691 6.220907 4.187630 2.815493 2.923844 16 C 2.694227 2.153887 2.822835 3.183672 3.522784 17 O 3.317672 2.786515 3.230692 3.461405 3.812948 18 O 3.262146 3.107928 3.770757 3.574472 3.481124 19 C 4.269752 4.394908 4.832391 4.110893 3.663563 20 H 5.025192 4.976309 5.667732 4.956919 4.404676 21 H 4.816712 4.494143 5.180915 4.631405 4.311040 22 H 4.047779 4.959926 4.731757 3.543477 2.862013 11 12 13 14 15 11 O 0.000000 12 C 1.449543 0.000000 13 H 2.001911 1.094962 0.000000 14 H 2.100863 1.095532 1.815917 0.000000 15 H 2.074234 1.094901 1.814478 1.803367 0.000000 16 C 3.916267 4.921780 5.704931 5.410641 4.695630 17 O 3.837068 4.623827 5.343180 5.266862 4.179885 18 O 4.616434 5.481616 6.409197 5.729651 5.245194 19 C 5.070311 5.585297 6.592761 5.742719 5.130400 20 H 6.028516 6.550254 7.583837 6.602954 6.134703 21 H 5.364181 5.792882 6.736514 6.098665 5.171169 22 H 4.498964 4.823174 5.879767 4.848281 4.385074 16 17 18 19 20 16 C 0.000000 17 O 1.208286 0.000000 18 O 1.382957 2.262392 0.000000 19 C 2.422833 2.697064 1.454800 0.000000 20 H 3.244376 3.683745 2.004895 1.094457 0.000000 21 H 2.595191 2.416812 2.109389 1.094995 1.815910 22 H 2.853281 3.025840 2.069403 1.096760 1.816025 21 22 21 H 0.000000 22 H 1.808616 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2920759 0.7195634 0.6026388 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8226110298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000294 -0.000192 0.000031 Rot= 1.000000 -0.000015 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175746480657 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=5.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.32D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.01D-05 Max=3.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.28D-06 Max=6.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=9.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.99D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.59D-08 Max=4.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.27D-09 Max=7.70D-08 NDo= 69 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 -0.002451679 0.002749313 0.011306563 2 1 -0.001993441 0.001628447 0.001371805 3 6 -0.000409656 -0.007530940 0.002557290 4 1 0.001334029 -0.001670145 0.000100410 5 6 0.028331425 -0.001892396 -0.000031324 6 6 -0.009731465 0.003029771 -0.008097136 7 1 0.005001461 -0.001087931 -0.001330387 8 1 0.000007388 -0.000974097 -0.000276860 9 6 -0.008751821 0.002901333 -0.006418590 10 8 -0.004300339 -0.002752477 -0.002611385 11 8 -0.004474181 -0.000767787 -0.001426904 12 6 -0.001991459 -0.001923557 0.000943201 13 1 -0.000170133 -0.000236149 0.000118866 14 1 -0.000267061 -0.000269068 0.000110609 15 1 -0.000022761 -0.000102915 0.000089287 16 6 0.005315936 0.001950465 0.002746025 17 8 -0.002643818 0.004797344 -0.000225562 18 8 -0.001566761 0.000973053 0.000410278 19 6 -0.000986655 0.000958638 0.000522341 20 1 -0.000071874 0.000086641 0.000049783 21 1 -0.000077870 0.000089648 0.000046454 22 1 -0.000079265 0.000042809 0.000045235 ------------------------------------------------------------------- Cartesian Forces: Max 0.028331425 RMS 0.004749187 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 = 0.000000423 at pt 33 Maximum DWI gradient std dev = 0.002032513 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.30335 # 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 1.651498 1.985437 -0.079033 2 1 0 2.288310 2.858201 -0.162098 3 6 0 0.454032 1.783361 -0.886242 4 1 0 0.416812 1.825262 -1.967115 5 6 0 1.735858 1.054359 0.909855 6 6 0 -0.516864 1.334362 -0.050692 7 1 0 2.266912 1.251303 1.845925 8 1 0 -0.571910 1.608924 1.014783 9 6 0 -1.480571 0.307663 -0.435192 10 8 0 -1.422445 -0.467955 -1.360893 11 8 0 -2.461381 0.269135 0.525088 12 6 0 -3.501055 -0.723593 0.340131 13 1 0 -4.308627 -0.353816 0.980472 14 1 0 -3.801877 -0.772684 -0.712159 15 1 0 -3.119675 -1.691506 0.681494 16 6 0 1.396677 -0.393988 0.760833 17 8 0 0.937758 -1.188530 1.546763 18 8 0 1.923127 -0.799635 -0.451927 19 6 0 1.760758 -2.198760 -0.815190 20 1 0 2.555139 -2.351503 -1.552426 21 1 0 1.881939 -2.845327 0.060161 22 1 0 0.763603 -2.312516 -1.257490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083581 0.000000 3 C 1.458200 2.245939 0.000000 4 H 2.261628 2.797777 1.082325 0.000000 5 C 1.360854 2.169824 2.323895 3.257473 0.000000 6 C 2.264177 3.194292 1.357344 2.187558 2.464916 7 H 2.150151 2.571913 3.321801 4.276865 1.094090 8 H 2.506340 3.335656 2.167229 3.148983 2.375784 9 C 3.570943 4.558979 2.474636 2.872274 3.565407 10 O 4.136596 5.125440 2.968988 3.001536 4.177155 11 O 4.497380 5.452986 3.575523 4.112979 4.287358 12 C 5.836381 6.826290 4.840612 5.212459 5.559762 13 H 6.489818 7.425772 5.543921 5.980503 6.206749 14 H 6.143890 7.111700 4.967538 5.110927 6.052729 15 H 6.071441 7.117428 5.225312 5.647081 5.582842 16 C 2.536133 3.496219 2.888301 3.650603 1.494978 17 O 3.636854 4.595676 3.871130 4.658505 2.464380 18 O 2.823022 3.687427 3.003122 3.384503 2.307988 19 C 4.249867 5.126178 4.191643 4.396120 3.682280 20 H 4.668672 5.398632 4.685675 4.710602 4.281815 21 H 4.838259 5.722304 4.935519 5.298192 3.993854 22 H 4.544174 5.500994 4.124303 4.212486 4.120499 6 7 8 9 10 6 C 0.000000 7 H 3.369490 0.000000 8 H 1.101659 2.979531 0.000000 9 C 1.459686 4.487492 2.149738 0.000000 10 O 2.405214 5.181785 3.268130 1.209085 0.000000 11 O 2.290715 5.006598 2.367474 1.373175 2.275877 12 C 3.646000 6.279894 3.804692 2.397284 2.698046 13 H 4.276763 6.823718 4.220968 3.231030 3.718207 14 H 3.958345 6.889885 4.368875 2.575329 2.485037 15 H 4.057906 6.247507 4.182705 2.816083 2.923869 16 C 2.703221 2.154465 2.819837 3.193954 3.529113 17 O 3.321562 2.794448 3.223019 3.466274 3.813693 18 O 3.266265 3.099138 3.765316 3.579323 3.482684 19 C 4.272584 4.386418 4.825827 4.114945 3.664186 20 H 5.027724 4.961056 5.661624 4.960477 4.405180 21 H 4.820409 4.485481 5.174267 4.636076 4.311641 22 H 4.049158 4.959026 4.724883 3.546524 2.862150 11 12 13 14 15 11 O 0.000000 12 C 1.449358 0.000000 13 H 2.001939 1.094962 0.000000 14 H 2.100737 1.095545 1.815832 0.000000 15 H 2.074109 1.094913 1.814500 1.803303 0.000000 16 C 3.921724 4.926805 5.709671 5.416463 4.699711 17 O 3.837024 4.623330 5.342470 5.266858 4.179047 18 O 4.617438 5.482234 6.409780 5.730979 5.244991 19 C 5.070829 5.585477 6.592848 5.743449 5.129912 20 H 6.029037 6.550523 7.584036 6.603815 6.134290 21 H 5.364742 5.792820 6.736298 6.099024 5.170445 22 H 4.499225 4.823316 5.879838 4.848925 4.384651 16 17 18 19 20 16 C 0.000000 17 O 1.208135 0.000000 18 O 1.382926 2.262068 0.000000 19 C 2.423553 2.697539 1.454605 0.000000 20 H 3.244236 3.684210 2.004703 1.094482 0.000000 21 H 2.595281 2.417941 2.109215 1.094976 1.815901 22 H 2.855725 3.026138 2.069357 1.096762 1.816070 21 22 21 H 0.000000 22 H 1.808526 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928140 0.7180758 0.6017265 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7059327322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000277 -0.000182 0.000027 Rot= 1.000000 -0.000013 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177947105909 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.41D-04 Max=5.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.95D-05 Max=3.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.11D-06 Max=6.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.12D-06 Max=8.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.93D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.41D-08 Max=4.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.87D-09 Max=6.43D-08 NDo= 69 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 -0.002397518 0.002761246 0.010896933 2 1 -0.001888241 0.001505976 0.001322102 3 6 0.000068539 -0.007152821 0.002809720 4 1 0.001300572 -0.001571147 0.000147346 5 6 0.027092631 -0.001925313 -0.000335658 6 6 -0.009002058 0.002582207 -0.007339183 7 1 0.004755616 -0.001028119 -0.001364028 8 1 -0.000144333 -0.000758884 -0.000304621 9 6 -0.008411606 0.002654808 -0.006237968 10 8 -0.004630388 -0.002647626 -0.002727383 11 8 -0.004649390 -0.000721627 -0.001679685 12 6 -0.002103359 -0.002013932 0.000964908 13 1 -0.000173582 -0.000244392 0.000128170 14 1 -0.000286667 -0.000286893 0.000116744 15 1 -0.000020071 -0.000103828 0.000095693 16 6 0.005836142 0.001822511 0.002723755 17 8 -0.002608439 0.005124338 -0.000162563 18 8 -0.001413196 0.000872897 0.000308257 19 6 -0.001064372 0.000921209 0.000500628 20 1 -0.000083194 0.000073899 0.000044432 21 1 -0.000088114 0.000085855 0.000044749 22 1 -0.000088974 0.000049637 0.000047653 ------------------------------------------------------------------- Cartesian Forces: Max 0.027092631 RMS 0.004570760 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 = 0.000000325 at pt 33 Maximum DWI gradient std dev = 0.002038740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.48053 # 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 1.649949 1.987237 -0.072018 2 1 0 2.274166 2.869805 -0.151980 3 6 0 0.454197 1.778778 -0.884302 4 1 0 0.426841 1.813330 -1.965973 5 6 0 1.753222 1.053078 0.909521 6 6 0 -0.522548 1.335921 -0.055285 7 1 0 2.303410 1.243615 1.835706 8 1 0 -0.573522 1.603731 1.012395 9 6 0 -1.485972 0.309327 -0.439217 10 8 0 -1.424807 -0.469232 -1.362268 11 8 0 -2.463713 0.268793 0.524195 12 6 0 -3.502470 -0.724943 0.340771 13 1 0 -4.309992 -0.355754 0.981510 14 1 0 -3.804193 -0.774995 -0.711226 15 1 0 -3.119820 -1.692322 0.682268 16 6 0 1.400653 -0.392836 0.762603 17 8 0 0.936490 -1.185926 1.546701 18 8 0 1.922477 -0.799232 -0.451802 19 6 0 1.760032 -2.198171 -0.814869 20 1 0 2.554441 -2.350983 -1.552103 21 1 0 1.881208 -2.844675 0.060503 22 1 0 0.762865 -2.312098 -1.257108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083959 0.000000 3 C 1.460508 2.244754 0.000000 4 H 2.261262 2.796305 1.082569 0.000000 5 C 1.358947 2.167640 2.330646 3.256645 0.000000 6 C 2.268091 3.191200 1.355516 2.186319 2.487967 7 H 2.149278 2.568316 3.332332 4.277716 1.093997 8 H 2.503368 3.326867 2.164326 3.148863 2.393228 9 C 3.575503 4.558200 2.474196 2.872605 3.586731 10 O 4.141632 5.127998 2.968612 3.000524 4.192651 11 O 4.497859 5.447015 3.574649 4.116046 4.306521 12 C 5.837272 6.821623 4.839901 5.215686 5.577377 13 H 6.490025 7.418907 5.543914 5.985831 6.225156 14 H 6.147047 7.109415 4.968461 5.116197 6.070712 15 H 6.071144 7.113652 5.222669 5.646377 5.597803 16 C 2.534461 3.499187 2.885132 3.641512 1.495512 17 O 3.632938 4.596068 3.864176 4.646951 2.467020 18 O 2.825406 3.698028 2.998173 3.369736 2.304973 19 C 4.252246 5.136939 4.186425 4.381162 3.680243 20 H 4.672143 5.412534 4.681016 4.694622 4.276584 21 H 4.839258 5.731915 4.930045 5.283824 3.991202 22 H 4.547047 5.509759 4.119409 4.199352 4.123044 6 7 8 9 10 6 C 0.000000 7 H 3.401530 0.000000 8 H 1.101935 3.014011 0.000000 9 C 1.459275 4.517476 2.148308 0.000000 10 O 2.404341 5.201969 3.265102 1.209098 0.000000 11 O 2.289690 5.039424 2.364999 1.373238 2.276566 12 C 3.644716 6.310174 3.801650 2.396739 2.698595 13 H 4.275680 6.857458 4.219212 3.230463 3.718934 14 H 3.956693 6.918415 4.366514 2.573693 2.485725 15 H 4.057099 6.273879 4.178107 2.816697 2.923892 16 C 2.712240 2.155108 2.818873 3.204685 3.536119 17 O 3.324885 2.802617 3.216801 3.471019 3.814640 18 O 3.270206 3.090474 3.761398 3.584213 3.484560 19 C 4.275155 4.377979 4.820668 4.118884 3.664980 20 H 5.030068 4.945847 5.656905 4.963940 4.405842 21 H 4.823778 4.477021 5.169151 4.640619 4.312394 22 H 4.050272 4.958010 4.719141 3.549378 2.862363 11 12 13 14 15 11 O 0.000000 12 C 1.449197 0.000000 13 H 2.001985 1.094961 0.000000 14 H 2.100630 1.095554 1.815750 0.000000 15 H 2.073990 1.094926 1.814517 1.803241 0.000000 16 C 3.927838 4.932429 5.714960 5.422974 4.704231 17 O 3.837070 4.622893 5.341742 5.266989 4.178197 18 O 4.618648 5.483041 6.410517 5.732594 5.244852 19 C 5.071393 5.585681 6.592927 5.744282 5.129353 20 H 6.029603 6.550813 7.584232 6.604774 6.133798 21 H 5.365354 5.792737 6.736018 6.099420 5.169602 22 H 4.499427 4.823418 5.879845 4.849608 4.384124 16 17 18 19 20 16 C 0.000000 17 O 1.207993 0.000000 18 O 1.382837 2.261795 0.000000 19 C 2.424213 2.698125 1.454386 0.000000 20 H 3.243984 3.684794 2.004488 1.094509 0.000000 21 H 2.595264 2.419241 2.109028 1.094955 1.815894 22 H 2.858246 3.026508 2.069294 1.096766 1.816116 21 22 21 H 0.000000 22 H 1.808432 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935942 0.7165351 0.6007740 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5844360569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000259 -0.000174 0.000025 Rot= 1.000000 -0.000011 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180052146421 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.27D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.90D-05 Max=3.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.95D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.09D-06 Max=8.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.88D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.27D-08 Max=4.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.53D-09 Max=5.28D-08 NDo= 69 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 -0.002279203 0.002721710 0.010461451 2 1 -0.001772672 0.001382602 0.001269006 3 6 0.000466845 -0.006768955 0.003059156 4 1 0.001260045 -0.001476852 0.000191249 5 6 0.025754303 -0.001912665 -0.000612084 6 6 -0.008288335 0.002161063 -0.006607300 7 1 0.004483061 -0.000959781 -0.001377580 8 1 -0.000271024 -0.000570289 -0.000318801 9 6 -0.008011765 0.002390128 -0.006006479 10 8 -0.004936801 -0.002514127 -0.002832975 11 8 -0.004794805 -0.000663711 -0.001935138 12 6 -0.002194619 -0.002089338 0.000977016 13 1 -0.000174785 -0.000250199 0.000136705 14 1 -0.000304136 -0.000302856 0.000121997 15 1 -0.000016855 -0.000103758 0.000101426 16 6 0.006257154 0.001701017 0.002661034 17 8 -0.002519923 0.005432791 -0.000093583 18 8 -0.001222914 0.000759194 0.000201918 19 6 -0.001140751 0.000868099 0.000472384 20 1 -0.000095175 0.000058352 0.000038115 21 1 -0.000098680 0.000080691 0.000042507 22 1 -0.000098966 0.000056882 0.000049976 ------------------------------------------------------------------- Cartesian Forces: Max 0.025754303 RMS 0.004382207 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 = 0.000000247 at pt 33 Maximum DWI gradient std dev = 0.002061841 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.65771 # 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 1.648422 1.989088 -0.064965 2 1 0 2.260286 2.880969 -0.141807 3 6 0 0.454621 1.774233 -0.882098 4 1 0 0.437012 1.801557 -1.964425 5 6 0 1.770501 1.051753 0.908994 6 6 0 -0.528032 1.337276 -0.059607 7 1 0 2.339415 1.236126 1.824943 8 1 0 -0.576156 1.599710 1.009793 9 6 0 -1.491350 0.310886 -0.443268 10 8 0 -1.427437 -0.470496 -1.363764 11 8 0 -2.466228 0.268467 0.523127 12 6 0 -3.504011 -0.726407 0.341447 13 1 0 -4.311428 -0.357826 0.982666 14 1 0 -3.806759 -0.777544 -0.710207 15 1 0 -3.119942 -1.693174 0.683124 16 6 0 1.405084 -0.391706 0.764404 17 8 0 0.935219 -1.183038 1.546673 18 8 0 1.921901 -0.798871 -0.451727 19 6 0 1.759219 -2.197595 -0.814554 20 1 0 2.553608 -2.350576 -1.551818 21 1 0 1.880352 -2.844039 0.060842 22 1 0 0.762008 -2.311597 -1.256688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084313 0.000000 3 C 1.462542 2.243507 0.000000 4 H 2.260671 2.794888 1.082816 0.000000 5 C 1.357239 2.165665 2.336991 3.255294 0.000000 6 C 2.271969 3.188176 1.353894 2.185223 2.510571 7 H 2.148529 2.565127 3.342167 4.277636 1.093901 8 H 2.501094 3.318616 2.161530 3.148527 2.411890 9 C 3.580174 4.557519 2.474017 2.873082 3.607931 10 O 4.146968 5.130770 2.968662 2.999865 4.208263 11 O 4.498526 5.441254 3.573982 4.119112 4.325772 12 C 5.838378 6.817171 4.839528 5.219129 5.595037 13 H 6.490405 7.412264 5.544208 5.991324 6.243573 14 H 6.150576 7.107519 4.969957 5.121954 6.088839 15 H 6.070914 7.109863 5.220185 5.645758 5.612671 16 C 2.532834 3.501856 2.881951 3.632366 1.495998 17 O 3.628832 4.595968 3.856858 4.635065 2.469539 18 O 2.827913 3.708339 2.993158 3.354904 2.302019 19 C 4.254700 5.147375 4.181143 4.366194 3.678180 20 H 4.675765 5.426162 4.676357 4.678721 4.271381 21 H 4.840324 5.741179 4.924457 5.269393 3.988562 22 H 4.549926 5.518201 4.114464 4.186234 4.125453 6 7 8 9 10 6 C 0.000000 7 H 3.432786 0.000000 8 H 1.102181 3.049134 0.000000 9 C 1.458991 4.547045 2.147099 0.000000 10 O 2.403705 5.222029 3.262545 1.209113 0.000000 11 O 2.288785 5.072011 2.362504 1.373356 2.277171 12 C 3.643636 6.340183 3.798663 2.396364 2.699146 13 H 4.274785 6.890851 4.217219 3.230063 3.719654 14 H 3.955476 6.946748 4.364233 2.572364 2.486480 15 H 4.056264 6.299931 4.173805 2.817327 2.923912 16 C 2.721270 2.155819 2.819799 3.215811 3.543795 17 O 3.327645 2.810971 3.211881 3.475617 3.815822 18 O 3.273997 3.082005 3.758925 3.589138 3.486790 19 C 4.277473 4.369670 4.816819 4.122685 3.665962 20 H 5.032241 4.930803 5.653497 4.967288 4.406675 21 H 4.826823 4.468841 5.165447 4.645003 4.313314 22 H 4.051109 4.956915 4.714440 3.551999 2.862654 11 12 13 14 15 11 O 0.000000 12 C 1.449060 0.000000 13 H 2.002044 1.094960 0.000000 14 H 2.100541 1.095558 1.815674 0.000000 15 H 2.073879 1.094938 1.814529 1.803182 0.000000 16 C 3.934603 4.938636 5.720777 5.430161 4.709171 17 O 3.837232 4.622536 5.341009 5.267284 4.177354 18 O 4.620089 5.484058 6.411426 5.734528 5.244792 19 C 5.072007 5.585903 6.592989 5.745219 5.128713 20 H 6.030218 6.551116 7.584417 6.605831 6.133214 21 H 5.366018 5.792621 6.735662 6.099848 5.168623 22 H 4.499553 4.823461 5.879769 4.850319 4.383476 16 17 18 19 20 16 C 0.000000 17 O 1.207859 0.000000 18 O 1.382699 2.261576 0.000000 19 C 2.424821 2.698833 1.454145 0.000000 20 H 3.243634 3.685509 2.004256 1.094539 0.000000 21 H 2.595152 2.420722 2.108830 1.094935 1.815889 22 H 2.860829 3.026959 2.069216 1.096772 1.816164 21 22 21 H 0.000000 22 H 1.808334 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2944212 0.7149410 0.5997818 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4584306347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000240 -0.000167 0.000024 Rot= 1.000000 -0.000009 -0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182057728958 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.84D-05 Max=3.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.78D-06 Max=6.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=8.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.84D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=3.14D-08 Max=3.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=4.25D-08 NDo= 69 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 -0.002108799 0.002639559 0.010006968 2 1 -0.001650976 0.001261293 0.001213368 3 6 0.000789130 -0.006389566 0.003297458 4 1 0.001213688 -0.001388354 0.000231621 5 6 0.024356035 -0.001862296 -0.000850850 6 6 -0.007604855 0.001770955 -0.005907138 7 1 0.004193831 -0.000886020 -0.001371819 8 1 -0.000373485 -0.000409959 -0.000321908 9 6 -0.007572233 0.002115837 -0.005736267 10 8 -0.005214219 -0.002357510 -0.002929238 11 8 -0.004911924 -0.000595727 -0.002186153 12 6 -0.002264245 -0.002149098 0.000979411 13 1 -0.000173940 -0.000253706 0.000144223 14 1 -0.000319153 -0.000316733 0.000126267 15 1 -0.000013130 -0.000102754 0.000106332 16 6 0.006578365 0.001589477 0.002560726 17 8 -0.002380905 0.005719301 -0.000020624 18 8 -0.001001144 0.000634688 0.000095636 19 6 -0.001215764 0.000801327 0.000438937 20 1 -0.000107667 0.000040485 0.000031041 21 1 -0.000109475 0.000074327 0.000039825 22 1 -0.000109136 0.000064473 0.000052185 ------------------------------------------------------------------- Cartesian Forces: Max 0.024356035 RMS 0.004188628 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 = 0.000000189 at pt 28 Maximum DWI gradient std dev = 0.002093320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.83488 # 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 1.646953 1.990967 -0.057876 2 1 0 2.246724 2.891684 -0.131583 3 6 0 0.455279 1.769719 -0.879610 4 1 0 0.447302 1.789899 -1.962460 5 6 0 1.787668 1.050403 0.908285 6 6 0 -0.533326 1.338432 -0.063659 7 1 0 2.374796 1.228885 1.813726 8 1 0 -0.579720 1.596737 1.007045 9 6 0 -1.496685 0.312328 -0.447328 10 8 0 -1.430350 -0.471737 -1.365388 11 8 0 -2.468933 0.268162 0.521869 12 6 0 -3.505676 -0.727987 0.342157 13 1 0 -4.312925 -0.360030 0.983944 14 1 0 -3.809580 -0.780338 -0.709103 15 1 0 -3.120037 -1.694060 0.684064 16 6 0 1.409949 -0.390592 0.766215 17 8 0 0.933968 -1.179848 1.546685 18 8 0 1.921423 -0.798561 -0.451704 19 6 0 1.758308 -2.197040 -0.814248 20 1 0 2.552620 -2.350309 -1.551583 21 1 0 1.879356 -2.843428 0.061174 22 1 0 0.761017 -2.311003 -1.256227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084642 0.000000 3 C 1.464338 2.242237 0.000000 4 H 2.259874 2.793557 1.083067 0.000000 5 C 1.355702 2.163879 2.342914 3.253400 0.000000 6 C 2.275841 3.185260 1.352451 2.184239 2.532715 7 H 2.147887 2.562329 3.351284 4.276629 1.093800 8 H 2.499509 3.310913 2.158845 3.148023 2.431617 9 C 3.584964 4.556961 2.474070 2.873662 3.628969 10 O 4.152625 5.133785 2.969124 2.999512 4.223995 11 O 4.499409 5.435742 3.573490 4.122136 4.345098 12 C 5.839719 6.812970 4.839464 5.222743 5.612723 13 H 6.490972 7.405879 5.544766 5.996937 6.261971 14 H 6.154509 7.106060 4.972010 5.128164 6.107105 15 H 6.070757 7.106086 5.217828 5.645173 5.627426 16 C 2.531229 3.504222 2.878729 3.623106 1.496437 17 O 3.624504 4.595355 3.849155 4.622806 2.471918 18 O 2.830531 3.718362 2.988101 3.339992 2.299159 19 C 4.257218 5.157490 4.175804 4.351186 3.676122 20 H 4.679538 5.439528 4.671726 4.662887 4.266257 21 H 4.841442 5.750098 4.918760 5.254864 3.985966 22 H 4.552788 5.526311 4.109454 4.173079 4.127733 6 7 8 9 10 6 C 0.000000 7 H 3.463199 0.000000 8 H 1.102398 3.084674 0.000000 9 C 1.458819 4.576113 2.146098 0.000000 10 O 2.403302 5.241948 3.260460 1.209129 0.000000 11 O 2.287989 5.104272 2.360008 1.373521 2.277684 12 C 3.642751 6.369836 3.795739 2.396160 2.699695 13 H 4.274063 6.923785 4.215008 3.229831 3.720360 14 H 3.954696 6.974822 4.362069 2.571366 2.487304 15 H 4.055388 6.325578 4.169757 2.817962 2.923931 16 C 2.730298 2.156598 2.822456 3.227275 3.552128 17 O 3.329848 2.819448 3.208097 3.480050 3.817275 18 O 3.277668 3.073802 3.757808 3.594100 3.489414 19 C 4.279548 4.361567 4.814170 4.126323 3.667147 20 H 5.034262 4.916051 5.651310 4.970502 4.407693 21 H 4.829552 4.461012 5.163022 4.649197 4.314413 22 H 4.051656 4.955774 4.710670 3.554350 2.863024 11 12 13 14 15 11 O 0.000000 12 C 1.448946 0.000000 13 H 2.002110 1.094958 0.000000 14 H 2.100470 1.095557 1.815605 0.000000 15 H 2.073779 1.094950 1.814536 1.803128 0.000000 16 C 3.942003 4.945405 5.727095 5.438009 4.714504 17 O 3.837541 4.622283 5.340286 5.267773 4.176540 18 O 4.621793 5.485307 6.412525 5.736808 5.244826 19 C 5.072672 5.586137 6.593024 5.746258 5.127981 20 H 6.030887 6.551422 7.584577 6.606979 6.132522 21 H 5.366736 5.792462 6.735214 6.100300 5.167492 22 H 4.499589 4.823426 5.879587 4.851045 4.382685 16 17 18 19 20 16 C 0.000000 17 O 1.207732 0.000000 18 O 1.382523 2.261416 0.000000 19 C 2.425381 2.699671 1.453887 0.000000 20 H 3.243204 3.686364 2.004012 1.094571 0.000000 21 H 2.594963 2.422396 2.108624 1.094913 1.815884 22 H 2.863453 3.027497 2.069125 1.096778 1.816211 21 22 21 H 0.000000 22 H 1.808232 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2952993 0.7132932 0.5987507 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3282158608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000221 -0.000162 0.000026 Rot= 1.000000 -0.000007 -0.000036 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183962226896 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.24D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.79D-05 Max=3.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.62D-06 Max=6.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=8.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.80D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=3.04D-08 Max=3.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=3.37D-08 NDo= 69 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 -0.001899375 0.002523457 0.009538638 2 1 -0.001526681 0.001144133 0.001155681 3 6 0.001041539 -0.006022275 0.003517911 4 1 0.001162482 -0.001305891 0.000268111 5 6 0.022929278 -0.001781589 -0.001045963 6 6 -0.006959925 0.001413199 -0.005241312 7 1 0.003896461 -0.000809574 -0.001348226 8 1 -0.000453501 -0.000277453 -0.000316297 9 6 -0.007110504 0.001839936 -0.005438835 10 8 -0.005457936 -0.002182849 -0.003016861 11 8 -0.005002455 -0.000519484 -0.002425910 12 6 -0.002312104 -0.002192925 0.000972136 13 1 -0.000171333 -0.000255142 0.000150491 14 1 -0.000331468 -0.000328354 0.000129466 15 1 -0.000008922 -0.000100872 0.000110267 16 6 0.006803082 0.001490034 0.002426846 17 8 -0.002195440 0.005980199 0.000054405 18 8 -0.000753512 0.000502076 -0.000006832 19 6 -0.001289384 0.000723237 0.000401761 20 1 -0.000120509 0.000020840 0.000023437 21 1 -0.000120413 0.000066949 0.000036810 22 1 -0.000119379 0.000072349 0.000054274 ------------------------------------------------------------------- Cartesian Forces: Max 0.022929278 RMS 0.003993930 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 = 0.000000145 at pt 28 Maximum DWI gradient std dev = 0.002126645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 3.01206 # 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 1.645572 1.992855 -0.050757 2 1 0 2.233527 2.901944 -0.121321 3 6 0 0.456145 1.765229 -0.876823 4 1 0 0.457684 1.778315 -1.960069 5 6 0 1.804698 1.049047 0.907406 6 6 0 -0.538438 1.339389 -0.067437 7 1 0 2.409434 1.221933 1.802153 8 1 0 -0.584122 1.594687 1.004214 9 6 0 -1.501962 0.313640 -0.451380 10 8 0 -1.433555 -0.472942 -1.367151 11 8 0 -2.471835 0.267887 0.520406 12 6 0 -3.507463 -0.729682 0.342898 13 1 0 -4.314475 -0.362362 0.985344 14 1 0 -3.812658 -0.783384 -0.707914 15 1 0 -3.120097 -1.694975 0.685088 16 6 0 1.415225 -0.389485 0.768012 17 8 0 0.932766 -1.176337 1.546741 18 8 0 1.921066 -0.798313 -0.451738 19 6 0 1.757291 -2.196518 -0.813955 20 1 0 2.551459 -2.350214 -1.551405 21 1 0 1.878205 -2.842855 0.061496 22 1 0 0.759877 -2.310303 -1.255721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084948 0.000000 3 C 1.465925 2.240981 0.000000 4 H 2.258889 2.792339 1.083326 0.000000 5 C 1.354315 2.162267 2.348401 3.250953 0.000000 6 C 2.279735 3.182494 1.351162 2.183340 2.554389 7 H 2.147342 2.559908 3.359676 4.274716 1.093694 8 H 2.498607 3.303770 2.156280 3.147389 2.452256 9 C 3.589879 4.556549 2.474327 2.874305 3.649812 10 O 4.158614 5.137065 2.969982 2.999416 4.239853 11 O 4.500531 5.430516 3.573142 4.125074 4.364484 12 C 5.841313 6.809051 4.839678 5.226481 5.630418 13 H 6.491742 7.399779 5.545550 6.002621 6.280321 14 H 6.158867 7.105075 4.974599 5.134786 6.125501 15 H 6.070680 7.102341 5.215561 5.644566 5.642047 16 C 2.529622 3.506285 2.875432 3.613678 1.496829 17 O 3.619927 4.594212 3.841047 4.610140 2.474137 18 O 2.833249 3.728097 2.983025 3.324991 2.296422 19 C 4.259789 5.167287 4.170416 4.336111 3.674102 20 H 4.683463 5.452649 4.667148 4.647112 4.261265 21 H 4.842603 5.758679 4.912955 5.240212 3.983449 22 H 4.555608 5.534079 4.104361 4.159835 4.129892 6 7 8 9 10 6 C 0.000000 7 H 3.492722 0.000000 8 H 1.102588 3.120421 0.000000 9 C 1.458750 4.604609 2.145290 0.000000 10 O 2.403130 5.261716 3.258834 1.209143 0.000000 11 O 2.287291 5.136133 2.357526 1.373723 2.278097 12 C 3.642052 6.399054 3.792882 2.396129 2.700236 13 H 4.273495 6.956157 4.212592 3.229766 3.721043 14 H 3.954352 7.002583 4.360052 2.570718 2.488192 15 H 4.054457 6.350740 4.165920 2.818591 2.923949 16 C 2.739302 2.157445 2.826680 3.239024 3.561100 17 O 3.331499 2.827983 3.205286 3.484310 3.819032 18 O 3.281252 3.065928 3.757954 3.599105 3.492468 19 C 4.281389 4.353748 4.812608 4.129779 3.668547 20 H 5.036148 4.901709 5.650248 4.973569 4.408905 21 H 4.831971 4.453604 5.161739 4.653174 4.315701 22 H 4.051900 4.954627 4.707716 3.556396 2.863470 11 12 13 14 15 11 O 0.000000 12 C 1.448854 0.000000 13 H 2.002175 1.094956 0.000000 14 H 2.100416 1.095552 1.815545 0.000000 15 H 2.073690 1.094960 1.814539 1.803080 0.000000 16 C 3.950023 4.952707 5.733884 5.446492 4.720204 17 O 3.838027 4.622161 5.339593 5.268485 4.175778 18 O 4.623789 5.486810 6.413831 5.739464 5.244969 19 C 5.073393 5.586371 6.593022 5.747393 5.127142 20 H 6.031612 6.551721 7.584702 6.608209 6.131704 21 H 5.367510 5.792245 6.734658 6.100765 5.166190 22 H 4.499517 4.823291 5.879277 4.851768 4.381731 16 17 18 19 20 16 C 0.000000 17 O 1.207610 0.000000 18 O 1.382318 2.261318 0.000000 19 C 2.425901 2.700647 1.453617 0.000000 20 H 3.242712 3.687366 2.003762 1.094605 0.000000 21 H 2.594713 2.424271 2.108411 1.094891 1.815879 22 H 2.866098 3.028129 2.069025 1.096786 1.816257 21 22 21 H 0.000000 22 H 1.808129 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962319 0.7115916 0.5976816 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1940840596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000201 -0.000159 0.000029 Rot= 1.000000 -0.000006 -0.000036 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185765771898 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.74D-05 Max=3.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.46D-06 Max=6.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=8.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.77D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.95D-08 Max=3.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.85D-09 Max=3.10D-08 NDo= 69 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 -0.001663917 0.002381534 0.009060753 2 1 -0.001402671 0.001032541 0.001096256 3 6 0.001231100 -0.005672586 0.003715229 4 1 0.001107258 -0.001229196 0.000300465 5 6 0.021498981 -0.001677179 -0.001194906 6 6 -0.006357358 0.001086880 -0.004610844 7 1 0.003598082 -0.000732747 -0.001308830 8 1 -0.000513371 -0.000170972 -0.000304049 9 6 -0.006641447 0.001569769 -0.005124582 10 8 -0.005664061 -0.001994635 -0.003096120 11 8 -0.005068133 -0.000436864 -0.002648286 12 6 -0.002338800 -0.002220891 0.000955376 13 1 -0.000167304 -0.000254792 0.000155304 14 1 -0.000340903 -0.000337604 0.000131529 15 1 -0.000004288 -0.000098185 0.000113103 16 6 0.006937538 0.001403614 0.002264524 17 8 -0.001968785 0.006211678 0.000129694 18 8 -0.000485825 0.000364027 -0.000102405 19 6 -0.001361548 0.000636404 0.000362427 20 1 -0.000133542 -0.000000020 0.000015538 21 1 -0.000131415 0.000058756 0.000033569 22 1 -0.000129593 0.000080467 0.000056255 ------------------------------------------------------------------- Cartesian Forces: Max 0.021498981 RMS 0.003801109 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 = 0.000000110 at pt 28 Maximum DWI gradient std dev = 0.002156936 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 3.18924 # 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 1.644307 1.994732 -0.043615 2 1 0 2.220736 2.911743 -0.111041 3 6 0 0.457194 1.760753 -0.873725 4 1 0 0.468124 1.766771 -1.957246 5 6 0 1.821566 1.047703 0.906378 6 6 0 -0.543377 1.340148 -0.070936 7 1 0 2.443225 1.215305 1.790328 8 1 0 -0.589275 1.593431 1.001355 9 6 0 -1.507166 0.314812 -0.455411 10 8 0 -1.437061 -0.474099 -1.369063 11 8 0 -2.474939 0.267648 0.518729 12 6 0 -3.509368 -0.731493 0.343664 13 1 0 -4.316072 -0.364819 0.986865 14 1 0 -3.815994 -0.786687 -0.706643 15 1 0 -3.120112 -1.695916 0.686195 16 6 0 1.420885 -0.388377 0.769771 17 8 0 0.931642 -1.172492 1.546847 18 8 0 1.920857 -0.798134 -0.451829 19 6 0 1.756155 -2.196039 -0.813677 20 1 0 2.550104 -2.350318 -1.551294 21 1 0 1.876880 -2.842330 0.061805 22 1 0 0.758572 -2.309483 -1.255168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085230 0.000000 3 C 1.467333 2.239764 0.000000 4 H 2.257733 2.791251 1.083593 0.000000 5 C 1.353060 2.160815 2.353448 3.247954 0.000000 6 C 2.283679 3.179912 1.350008 2.182500 2.575582 7 H 2.146886 2.557852 3.367344 4.271937 1.093580 8 H 2.498378 3.297201 2.153838 3.146658 2.473661 9 C 3.594926 4.556303 2.474761 2.874972 3.670430 10 O 4.164946 5.140625 2.971216 2.999531 4.255839 11 O 4.501915 5.425607 3.572911 4.127885 4.383915 12 C 5.843172 6.805440 4.840138 5.230292 5.648101 13 H 6.492726 7.393992 5.546524 6.008327 6.298595 14 H 6.163667 7.104592 4.977700 5.141772 6.144014 15 H 6.070684 7.098645 5.213351 5.643883 5.656511 16 C 2.527988 3.508045 2.872027 3.604031 1.497174 17 O 3.615075 4.592530 3.832518 4.597041 2.476172 18 O 2.836058 3.737546 2.977954 3.309902 2.293839 19 C 4.262402 5.176772 4.164986 4.320953 3.672155 20 H 4.687540 5.465537 4.662647 4.631399 4.256461 21 H 4.843798 5.766929 4.907045 5.225416 3.981045 22 H 4.558361 5.541493 4.099164 4.146458 4.131940 6 7 8 9 10 6 C 0.000000 7 H 3.521318 0.000000 8 H 1.102755 3.156186 0.000000 9 C 1.458775 4.632474 2.144658 0.000000 10 O 2.403185 5.281331 3.257653 1.209155 0.000000 11 O 2.286677 5.167529 2.355071 1.373956 2.278406 12 C 3.641523 6.427769 3.790088 2.396265 2.700767 13 H 4.273065 6.987878 4.209985 3.229862 3.721699 14 H 3.954437 7.029983 4.358203 2.570428 2.489143 15 H 4.053455 6.375346 4.162243 2.819199 2.923967 16 C 2.748256 2.158358 2.832302 3.251005 3.570688 17 O 3.332606 2.836501 3.203292 3.488394 3.821131 18 O 3.284780 3.058443 3.759268 3.604166 3.495988 19 C 4.283005 4.346283 4.812013 4.133037 3.670172 20 H 5.037919 4.887896 5.650211 4.976477 4.410317 21 H 4.834086 4.446678 5.161459 4.656912 4.317187 22 H 4.051824 4.953507 4.705457 3.558104 2.863985 11 12 13 14 15 11 O 0.000000 12 C 1.448783 0.000000 13 H 2.002233 1.094956 0.000000 14 H 2.100378 1.095542 1.815494 0.000000 15 H 2.073614 1.094970 1.814536 1.803038 0.000000 16 C 3.958640 4.960513 5.741112 5.455580 4.726235 17 O 3.838727 4.622196 5.338953 5.269451 4.175094 18 O 4.626110 5.488588 6.415364 5.742519 5.245234 19 C 5.074171 5.586597 6.592971 5.748616 5.126180 20 H 6.032396 6.551997 7.584777 6.609507 6.130739 21 H 5.368339 5.791955 6.733977 6.101229 5.164694 22 H 4.499322 4.823031 5.878813 4.852467 4.380587 16 17 18 19 20 16 C 0.000000 17 O 1.207494 0.000000 18 O 1.382093 2.261282 0.000000 19 C 2.426387 2.701767 1.453340 0.000000 20 H 3.242174 3.688520 2.003509 1.094640 0.000000 21 H 2.594424 2.426353 2.108196 1.094867 1.815873 22 H 2.868743 3.028860 2.068921 1.096794 1.816300 21 22 21 H 0.000000 22 H 1.808026 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972218 0.7098364 0.5965754 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0563284444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000181 -0.000157 0.000033 Rot= 1.000000 -0.000004 -0.000036 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187469884135 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.70D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.31D-06 Max=6.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.94D-07 Max=8.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.74D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.88D-08 Max=3.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.71D-09 Max=3.19D-08 NDo= 69 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 -0.001414664 0.002221242 0.008577108 2 1 -0.001281264 0.000927470 0.001035372 3 6 0.001365077 -0.005344202 0.003885378 4 1 0.001048760 -0.001157753 0.000328504 5 6 0.020084932 -0.001555029 -0.001298072 6 6 -0.005798046 0.000789780 -0.004016019 7 1 0.003304509 -0.000657389 -0.001256077 8 1 -0.000555563 -0.000087964 -0.000286920 9 6 -0.006177290 0.001311713 -0.004802663 10 8 -0.005829655 -0.001796616 -0.003166795 11 8 -0.005110612 -0.000349783 -0.002848091 12 6 -0.002345570 -0.002233394 0.000929422 13 1 -0.000162211 -0.000252969 0.000158500 14 1 -0.000347359 -0.000344422 0.000132409 15 1 0.000000698 -0.000094776 0.000114736 16 6 0.006990199 0.001330259 0.002079678 17 8 -0.001707202 0.006409853 0.000203663 18 8 -0.000203924 0.000223184 -0.000188641 19 6 -0.001432127 0.000543579 0.000322553 20 1 -0.000146607 -0.000021538 0.000007578 21 1 -0.000142408 0.000049963 0.000030219 22 1 -0.000139672 0.000088793 0.000058158 ------------------------------------------------------------------- Cartesian Forces: Max 0.020084932 RMS 0.003612457 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 = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.002181188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 3.36641 # 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 1.643182 1.996582 -0.036462 2 1 0 2.208385 2.921079 -0.100772 3 6 0 0.458403 1.756281 -0.870307 4 1 0 0.478581 1.755238 -1.953987 5 6 0 1.838246 1.046386 0.905221 6 6 0 -0.548152 1.340708 -0.074148 7 1 0 2.476079 1.209028 1.778358 8 1 0 -0.595093 1.592843 0.998516 9 6 0 -1.512291 0.315840 -0.459407 10 8 0 -1.440872 -0.475195 -1.371132 11 8 0 -2.478250 0.267451 0.516830 12 6 0 -3.511385 -0.733417 0.344451 13 1 0 -4.317710 -0.367400 0.988502 14 1 0 -3.819583 -0.790245 -0.705295 15 1 0 -3.120076 -1.696877 0.687379 16 6 0 1.426901 -0.387257 0.771469 17 8 0 0.930628 -1.168299 1.547008 18 8 0 1.920821 -0.798037 -0.451977 19 6 0 1.754892 -2.195612 -0.813415 20 1 0 2.548535 -2.350651 -1.551258 21 1 0 1.875363 -2.841866 0.062098 22 1 0 0.757085 -2.308526 -1.254562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085488 0.000000 3 C 1.468586 2.238610 0.000000 4 H 2.256423 2.790307 1.083868 0.000000 5 C 1.351920 2.159513 2.358053 3.244415 0.000000 6 C 2.287692 3.177542 1.348971 2.181699 2.596282 7 H 2.146516 2.556151 3.374305 4.268342 1.093459 8 H 2.498812 3.291221 2.151527 3.145858 2.495688 9 C 3.600109 4.556239 2.475347 2.875623 3.690800 10 O 4.171620 5.144470 2.972803 2.999809 4.271956 11 O 4.503579 5.421044 3.572771 4.130532 4.403377 12 C 5.845302 6.802157 4.840811 5.234124 5.665750 13 H 6.493935 7.388540 5.547652 6.014004 6.316765 14 H 6.168917 7.104630 4.981283 5.149071 6.162629 15 H 6.070767 7.095012 5.211160 5.643070 5.670794 16 C 2.526305 3.509503 2.868479 3.594121 1.497474 17 O 3.609927 4.590299 3.823555 4.583490 2.478001 18 O 2.838949 3.746713 2.972912 3.294739 2.291441 19 C 4.265047 5.185947 4.159516 4.305705 3.670315 20 H 4.691769 5.478206 4.658243 4.615758 4.251900 21 H 4.845018 5.774857 4.901032 5.210467 3.978786 22 H 4.561019 5.548538 4.093839 4.132909 4.133885 6 7 8 9 10 6 C 0.000000 7 H 3.548956 0.000000 8 H 1.102898 3.191797 0.000000 9 C 1.458884 4.659665 2.144185 0.000000 10 O 2.403461 5.300793 3.256894 1.209165 0.000000 11 O 2.286135 5.198403 2.352651 1.374211 2.278613 12 C 3.641150 6.455921 3.787354 2.396561 2.701283 13 H 4.272754 7.018872 4.207200 3.230113 3.722323 14 H 3.954942 7.056981 4.356537 2.570502 2.490153 15 H 4.052362 6.399334 4.158678 2.819773 2.923987 16 C 2.757130 2.159335 2.839156 3.263165 3.580865 17 O 3.333174 2.844930 3.201964 3.492309 3.823604 18 O 3.288284 3.051396 3.761657 3.609298 3.500007 19 C 4.284400 4.339237 4.812268 4.136085 3.672028 20 H 5.039588 4.874721 5.651096 4.979218 4.411932 21 H 4.835898 4.440288 5.162043 4.660394 4.318876 22 H 4.051411 4.952448 4.703768 3.559444 2.864560 11 12 13 14 15 11 O 0.000000 12 C 1.448731 0.000000 13 H 2.002280 1.094957 0.000000 14 H 2.100353 1.095528 1.815455 0.000000 15 H 2.073551 1.094978 1.814528 1.803006 0.000000 16 C 3.967831 4.968787 5.748744 5.465237 4.732565 17 O 3.839674 4.622418 5.338392 5.270702 4.174514 18 O 4.628788 5.490659 6.417141 5.745995 5.245635 19 C 5.075009 5.586801 6.592857 5.749914 5.125079 20 H 6.033242 6.552235 7.584786 6.610857 6.129605 21 H 5.369225 5.791574 6.733154 6.101675 5.162982 22 H 4.498987 4.822619 5.878168 4.853119 4.379227 16 17 18 19 20 16 C 0.000000 17 O 1.207382 0.000000 18 O 1.381853 2.261309 0.000000 19 C 2.426847 2.703032 1.453061 0.000000 20 H 3.241610 3.689827 2.003260 1.094677 0.000000 21 H 2.594115 2.428643 2.107980 1.094843 1.815866 22 H 2.871364 3.029692 2.068816 1.096803 1.816341 21 22 21 H 0.000000 22 H 1.807924 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2982712 0.7080282 0.5954333 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9152518952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000161 -0.000157 0.000039 Rot= 1.000000 -0.000003 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189077181357 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.66D-05 Max=2.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.17D-06 Max=5.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.71D-07 Max=8.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.71D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.82D-08 Max=3.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=3.30D-08 NDo= 69 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 -0.001162589 0.002049292 0.008091261 2 1 -0.001164297 0.000829514 0.000973353 3 6 0.001450477 -0.005039299 0.004025437 4 1 0.000987713 -0.001090969 0.000352104 5 6 0.018702877 -0.001420385 -0.001358262 6 6 -0.005281083 0.000519078 -0.003456902 7 1 0.003020360 -0.000584903 -0.001192661 8 1 -0.000582512 -0.000025557 -0.000266361 9 6 -0.005727679 0.001071025 -0.004480766 10 8 -0.005952830 -0.001591823 -0.003228268 11 8 -0.005131465 -0.000260162 -0.003021261 12 6 -0.002334126 -0.002231129 0.000894669 13 1 -0.000156412 -0.000249975 0.000159962 14 1 -0.000350821 -0.000348797 0.000132078 15 1 0.000005936 -0.000090738 0.000115096 16 6 0.006971025 0.001269259 0.001878738 17 8 -0.001417731 0.006570921 0.000274986 18 8 0.000086461 0.000082130 -0.000263633 19 6 -0.001500918 0.000447609 0.000283748 20 1 -0.000159556 -0.000043190 -0.000000216 21 1 -0.000153320 0.000040794 0.000026878 22 1 -0.000149510 0.000097303 0.000060021 ------------------------------------------------------------------- Cartesian Forces: Max 0.018702877 RMS 0.003429701 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 = 0.000000060 at pt 27 Maximum DWI gradient std dev = 0.002197401 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 3.54359 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642215 1.998387 -0.029314 2 1 0 2.196502 2.929951 -0.090548 3 6 0 0.459747 1.751801 -0.866566 4 1 0 0.489010 1.743698 -1.950293 5 6 0 1.854712 1.045114 0.903959 6 6 0 -0.552768 1.341066 -0.077061 7 1 0 2.507922 1.203123 1.766351 8 1 0 -0.601493 1.592802 0.995742 9 6 0 -1.517330 0.316720 -0.463357 10 8 0 -1.444987 -0.476217 -1.373367 11 8 0 -2.481772 0.267305 0.514705 12 6 0 -3.513509 -0.735452 0.345250 13 1 0 -4.319384 -0.370101 0.990246 14 1 0 -3.823415 -0.794058 -0.703875 15 1 0 -3.119979 -1.697851 0.688633 16 6 0 1.433243 -0.386118 0.773083 17 8 0 0.929758 -1.163751 1.547227 18 8 0 1.920983 -0.798029 -0.452182 19 6 0 1.753488 -2.195248 -0.813173 20 1 0 2.546729 -2.351239 -1.551303 21 1 0 1.873634 -2.841475 0.062373 22 1 0 0.755401 -2.307418 -1.253899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085723 0.000000 3 C 1.469703 2.237534 0.000000 4 H 2.254975 2.789512 1.084153 0.000000 5 C 1.350882 2.158350 2.362221 3.240358 0.000000 6 C 2.291790 3.175409 1.348038 2.180920 2.616476 7 H 2.146230 2.554797 3.380579 4.263997 1.093330 8 H 2.499893 3.285844 2.149349 3.145011 2.518199 9 C 3.605430 4.556370 2.476059 2.876221 3.710900 10 O 4.178632 5.148597 2.974714 3.000202 4.288202 11 O 4.505538 5.416850 3.572698 4.132977 4.422850 12 C 5.847706 6.799215 4.841662 5.237925 5.683341 13 H 6.495376 7.383443 5.548902 6.019599 6.334804 14 H 6.174617 7.105196 4.985313 5.156624 6.181327 15 H 6.070924 7.091449 5.208953 5.642074 5.684872 16 C 2.524554 3.510660 2.864758 3.583918 1.497728 17 O 3.604468 4.587520 3.814151 4.569482 2.479600 18 O 2.841914 3.755600 2.967922 3.279522 2.289255 19 C 4.267715 5.194816 4.154011 4.290366 3.668614 20 H 4.696152 5.490668 4.653955 4.600207 4.247636 21 H 4.846259 5.782473 4.894915 5.195366 3.976707 22 H 4.563552 5.555195 4.088361 4.119159 4.135735 6 7 8 9 10 6 C 0.000000 7 H 3.575614 0.000000 8 H 1.103020 3.227096 0.000000 9 C 1.459072 4.686146 2.143855 0.000000 10 O 2.403951 5.320104 3.256532 1.209173 0.000000 11 O 2.285653 5.228711 2.350275 1.374480 2.278720 12 C 3.640915 6.483458 3.784672 2.397007 2.701783 13 H 4.272545 7.049077 4.204252 3.230510 3.722914 14 H 3.955854 7.083543 4.355064 2.570934 2.491217 15 H 4.051158 6.422648 4.155176 2.820295 2.924010 16 C 2.765889 2.160372 2.847077 3.275461 3.591597 17 O 3.333212 2.853193 3.201164 3.496067 3.826485 18 O 3.291791 3.044832 3.765029 3.614524 3.504554 19 C 4.285579 4.332671 4.813255 4.138913 3.674116 20 H 5.041168 4.862286 5.652804 4.981787 4.413747 21 H 4.837408 4.434483 5.163356 4.663606 4.320769 22 H 4.050640 4.951478 4.702527 3.560388 2.865184 11 12 13 14 15 11 O 0.000000 12 C 1.448695 0.000000 13 H 2.002310 1.094959 0.000000 14 H 2.100341 1.095509 1.815427 0.000000 15 H 2.073499 1.094984 1.814515 1.802982 0.000000 16 C 3.977570 4.977492 5.756747 5.475424 4.739156 17 O 3.840906 4.622857 5.337940 5.272266 4.174065 18 O 4.631853 5.493043 6.419183 5.749910 5.246183 19 C 5.075909 5.586968 6.592667 5.751271 5.123817 20 H 6.034151 6.552417 7.584714 6.612236 6.128279 21 H 5.370165 5.791085 6.732170 6.102083 5.161031 22 H 4.498494 4.822028 5.877315 4.853693 4.377622 16 17 18 19 20 16 C 0.000000 17 O 1.207273 0.000000 18 O 1.381606 2.261397 0.000000 19 C 2.427285 2.704441 1.452786 0.000000 20 H 3.241037 3.691288 2.003018 1.094715 0.000000 21 H 2.593806 2.431142 2.107767 1.094818 1.815858 22 H 2.873937 3.030623 2.068715 1.096813 1.816376 21 22 21 H 0.000000 22 H 1.807826 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2993816 0.7061679 0.5942571 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.7711751021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000139 -0.000158 0.000045 Rot= 1.000000 -0.000002 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190591138092 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.03D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.49D-07 Max=7.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.69D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.77D-08 Max=2.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.50D-09 Max=3.36D-08 NDo= 69 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 -0.000917093 0.001871602 0.007606602 2 1 -0.001053212 0.000739014 0.000910608 3 6 0.001493865 -0.004758730 0.004133470 4 1 0.000924846 -0.001028280 0.000371200 5 6 0.017365338 -0.001277817 -0.001380133 6 6 -0.004804607 0.000271921 -0.002933583 7 1 0.002749180 -0.000516266 -0.001121352 8 1 -0.000596489 0.000019152 -0.000243539 9 6 -0.005299874 0.000851709 -0.004165029 10 8 -0.006032798 -0.001382674 -0.003279667 11 8 -0.005132164 -0.000169909 -0.003164936 12 6 -0.002306539 -0.002215019 0.000851596 13 1 -0.000150231 -0.000246086 0.000159627 14 1 -0.000351347 -0.000350771 0.000130531 15 1 0.000011301 -0.000086170 0.000114144 16 6 0.006890785 0.001219151 0.001668502 17 8 -0.001107834 0.006691518 0.000342479 18 8 0.000379839 -0.000056637 -0.000326004 19 6 -0.001567629 0.000351321 0.000247553 20 1 -0.000172252 -0.000064493 -0.000007633 21 1 -0.000164081 0.000031484 0.000023666 22 1 -0.000159006 0.000105982 0.000061898 ------------------------------------------------------------------- Cartesian Forces: Max 0.017365338 RMS 0.003254094 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 = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002204085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.72076 # 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 1.641420 2.000135 -0.022188 2 1 0 2.185107 2.938361 -0.080411 3 6 0 0.461202 1.747303 -0.862502 4 1 0 0.499360 1.732139 -1.946172 5 6 0 1.870936 1.043902 0.902617 6 6 0 -0.557229 1.341215 -0.079665 7 1 0 2.538693 1.197607 1.754406 8 1 0 -0.608392 1.593189 0.993074 9 6 0 -1.522282 0.317453 -0.467254 10 8 0 -1.449402 -0.477149 -1.375776 11 8 0 -2.485508 0.267214 0.512353 12 6 0 -3.515732 -0.737591 0.346054 13 1 0 -4.321092 -0.372923 0.992086 14 1 0 -3.827477 -0.798119 -0.702394 15 1 0 -3.119813 -1.698834 0.689948 16 6 0 1.439879 -0.384949 0.774590 17 8 0 0.929064 -1.158847 1.547507 18 8 0 1.921369 -0.798121 -0.452441 19 6 0 1.751933 -2.194953 -0.812948 20 1 0 2.544666 -2.352106 -1.551434 21 1 0 1.871673 -2.841167 0.062630 22 1 0 0.753503 -2.306138 -1.253173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085935 0.000000 3 C 1.470702 2.236545 0.000000 4 H 2.253406 2.788867 1.084448 0.000000 5 C 1.349935 2.157318 2.365960 3.235814 0.000000 6 C 2.295983 3.173528 1.347198 2.180149 2.636145 7 H 2.146028 2.553781 3.386199 4.258977 1.093192 8 H 2.501602 3.281081 2.147310 3.144135 2.541056 9 C 3.610888 4.556702 2.476873 2.876729 3.730711 10 O 4.185966 5.152993 2.976918 3.000663 4.304569 11 O 4.507802 5.413043 3.572672 4.135189 4.442314 12 C 5.850381 6.796621 4.842655 5.241644 5.700848 13 H 6.497053 7.378717 5.550242 6.025064 6.352685 14 H 6.180755 7.106287 4.989747 5.164369 6.200082 15 H 6.071148 7.087962 5.206691 5.640843 5.698720 16 C 2.522716 3.511521 2.860835 3.573400 1.497937 17 O 3.598689 4.584198 3.804307 4.555024 2.480949 18 O 2.844947 3.764208 2.963009 3.264285 2.287307 19 C 4.270395 5.203379 4.148472 4.274948 3.667083 20 H 4.700686 5.502930 4.649797 4.584774 4.243719 21 H 4.847516 5.789788 4.888697 5.180121 3.974838 22 H 4.565929 5.561442 4.082702 4.105182 4.137493 6 7 8 9 10 6 C 0.000000 7 H 3.601274 0.000000 8 H 1.103121 3.261940 0.000000 9 C 1.459329 4.711896 2.143654 0.000000 10 O 2.404646 5.339265 3.256538 1.209179 0.000000 11 O 2.285218 5.258414 2.347949 1.374758 2.278733 12 C 3.640798 6.510339 3.782036 2.397589 2.702267 13 H 4.272421 7.078442 4.201159 3.231042 3.723471 14 H 3.957153 7.109635 4.353788 2.571715 2.492329 15 H 4.049820 6.445241 4.151690 2.820751 2.924039 16 C 2.774498 2.161461 2.855903 3.287848 3.602849 17 O 3.332727 2.861222 3.200761 3.499689 3.829804 18 O 3.295326 3.038782 3.769292 3.619869 3.509653 19 C 4.286539 4.326634 4.814858 4.141517 3.676435 20 H 5.042666 4.850679 5.655232 4.984180 4.415756 21 H 4.838609 4.429303 5.165265 4.666539 4.322862 22 H 4.049485 4.950623 4.701610 3.560912 2.865838 11 12 13 14 15 11 O 0.000000 12 C 1.448672 0.000000 13 H 2.002320 1.094964 0.000000 14 H 2.100340 1.095487 1.815410 0.000000 15 H 2.073458 1.094990 1.814497 1.802968 0.000000 16 C 3.987826 4.986590 5.765088 5.486095 4.745972 17 O 3.842460 4.623544 5.337631 5.274170 4.173775 18 O 4.635335 5.495755 6.421508 5.754277 5.246890 19 C 5.076869 5.587082 6.592387 5.752668 5.122376 20 H 6.035123 6.552522 7.584543 6.613619 6.126735 21 H 5.371156 5.790466 6.731007 6.102428 5.158817 22 H 4.497824 4.821228 5.876226 4.854159 4.375742 16 17 18 19 20 16 C 0.000000 17 O 1.207167 0.000000 18 O 1.381357 2.261545 0.000000 19 C 2.427708 2.705989 1.452519 0.000000 20 H 3.240471 3.692895 2.002787 1.094753 0.000000 21 H 2.593519 2.433839 2.107559 1.094791 1.815848 22 H 2.876439 3.031651 2.068622 1.096823 1.816407 21 22 21 H 0.000000 22 H 1.807732 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3005537 0.7042571 0.5930483 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6244419904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000118 -0.000160 0.000052 Rot= 1.000000 -0.000001 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192015875903 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.17D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.58D-05 Max=2.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=5.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=7.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.67D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.72D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.42D-09 Max=3.38D-08 NDo= 69 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 -0.000685882 0.001693258 0.007126364 2 1 -0.000949099 0.000656118 0.000847638 3 6 0.001501323 -0.004502241 0.004208416 4 1 0.000860899 -0.000969194 0.000385787 5 6 0.016082197 -0.001131313 -0.001369617 6 6 -0.004366349 0.000045760 -0.002446236 7 1 0.002493550 -0.000452095 -0.001044880 8 1 -0.000599549 0.000048924 -0.000219377 9 6 -0.004898947 0.000656511 -0.003859992 10 8 -0.006069884 -0.001171138 -0.003320069 11 8 -0.005114137 -0.000080894 -0.003277485 12 6 -0.002265115 -0.002186188 0.000800756 13 1 -0.000143956 -0.000241538 0.000157492 14 1 -0.000349075 -0.000350420 0.000127786 15 1 0.000016648 -0.000081179 0.000111879 16 6 0.006760554 0.001178037 0.001455724 17 8 -0.000785131 0.006768875 0.000405167 18 8 0.000671068 -0.000190784 -0.000374790 19 6 -0.001631874 0.000257441 0.000215370 20 1 -0.000184571 -0.000085019 -0.000014478 21 1 -0.000174619 0.000022261 0.000020694 22 1 -0.000168051 0.000114817 0.000063851 ------------------------------------------------------------------- Cartesian Forces: Max 0.016082197 RMS 0.003086487 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.002200490 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.89794 # 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 1.640802 2.001811 -0.015106 2 1 0 2.174211 2.946313 -0.070405 3 6 0 0.462741 1.742775 -0.858121 4 1 0 0.509576 1.720555 -1.941635 5 6 0 1.886893 1.042764 0.901219 6 6 0 -0.561540 1.341150 -0.081948 7 1 0 2.568345 1.192492 1.742619 8 1 0 -0.615710 1.593891 0.990547 9 6 0 -1.527148 0.318043 -0.471089 10 8 0 -1.454109 -0.477974 -1.378362 11 8 0 -2.489459 0.267187 0.509779 12 6 0 -3.518047 -0.739830 0.346852 13 1 0 -4.322832 -0.375863 0.994006 14 1 0 -3.831753 -0.802418 -0.700864 15 1 0 -3.119571 -1.699818 0.691311 16 6 0 1.446781 -0.383744 0.775974 17 8 0 0.928578 -1.153592 1.547853 18 8 0 1.922002 -0.798320 -0.452748 19 6 0 1.750215 -2.194734 -0.812739 20 1 0 2.542325 -2.353275 -1.551655 21 1 0 1.869461 -2.840952 0.062868 22 1 0 0.751376 -2.304669 -1.252376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086124 0.000000 3 C 1.471599 2.235650 0.000000 4 H 2.251731 2.788368 1.084752 0.000000 5 C 1.349068 2.156409 2.369283 3.230824 0.000000 6 C 2.300272 3.171910 1.346440 2.179374 2.655273 7 H 2.145910 2.553093 3.391199 4.253364 1.093046 8 H 2.503914 3.276938 2.145413 3.143247 2.564126 9 C 3.616477 4.557237 2.477764 2.877114 3.750217 10 O 4.193600 5.157635 2.979378 3.001144 4.321045 11 O 4.510375 5.409635 3.572674 4.137139 4.461749 12 C 5.853318 6.794376 4.843755 5.245227 5.718246 13 H 6.498967 7.374374 5.551641 6.030350 6.370385 14 H 6.187312 7.107888 4.994539 5.172238 6.218865 15 H 6.071428 7.084551 5.204339 5.639332 5.712311 16 C 2.520778 3.512091 2.856690 3.562558 1.498102 17 O 3.592586 4.580347 3.794029 4.540134 2.482032 18 O 2.848042 3.772542 2.958197 3.249071 2.285618 19 C 4.273076 5.211640 4.142900 4.259469 3.665750 20 H 4.705370 5.515001 4.645781 4.569491 4.240196 21 H 4.848786 5.796815 4.882380 5.164752 3.973208 22 H 4.568117 5.567255 4.076831 4.090963 4.139164 6 7 8 9 10 6 C 0.000000 7 H 3.625923 0.000000 8 H 1.103203 3.296201 0.000000 9 C 1.459650 4.736900 2.143569 0.000000 10 O 2.405532 5.358276 3.256880 1.209183 0.000000 11 O 2.284822 5.287482 2.345681 1.375039 2.278660 12 C 3.640780 6.536528 3.779438 2.398291 2.702734 13 H 4.272368 7.106932 4.197939 3.231696 3.723994 14 H 3.958818 7.135231 4.352712 2.572826 2.493483 15 H 4.048325 6.467077 4.148178 2.821126 2.924075 16 C 2.782919 2.162597 2.865475 3.300291 3.614583 17 O 3.331732 2.868951 3.200637 3.503203 3.833588 18 O 3.298910 3.033271 3.774355 3.625360 3.515325 19 C 4.287276 4.321168 4.816961 4.143896 3.678979 20 H 5.044085 4.839978 5.658277 4.986399 4.417949 21 H 4.839495 4.424779 5.167639 4.669187 4.325151 22 H 4.047919 4.949900 4.700893 3.560997 2.866505 11 12 13 14 15 11 O 0.000000 12 C 1.448661 0.000000 13 H 2.002310 1.094970 0.000000 14 H 2.100348 1.095462 1.815404 0.000000 15 H 2.073428 1.094994 1.814474 1.802964 0.000000 16 C 3.998569 4.996044 5.773737 5.497205 4.752977 17 O 3.844371 4.624508 5.337501 5.276439 4.173672 18 O 4.639262 5.498810 6.424136 5.759104 5.247764 19 C 5.077887 5.587126 6.592004 5.754079 5.120735 20 H 6.036156 6.552529 7.584255 6.614974 6.124947 21 H 5.372191 5.789698 6.729649 6.102684 5.156314 22 H 4.496960 4.820189 5.874872 4.854482 4.373557 16 17 18 19 20 16 C 0.000000 17 O 1.207062 0.000000 18 O 1.381111 2.261751 0.000000 19 C 2.428120 2.707667 1.452266 0.000000 20 H 3.239927 3.694641 2.002569 1.094793 0.000000 21 H 2.593270 2.436724 2.107360 1.094763 1.815836 22 H 2.878845 3.032765 2.068540 1.096834 1.816433 21 22 21 H 0.000000 22 H 1.807645 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3017877 0.7022983 0.5918090 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4754218423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000096 -0.000164 0.000060 Rot= 1.000000 -0.000001 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193355966460 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.78D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=7.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.65D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.68D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=3.38D-08 NDo= 69 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 -0.000474912 0.001518473 0.006653576 2 1 -0.000852741 0.000580814 0.000785020 3 6 0.001478457 -0.004268661 0.004250033 4 1 0.000796610 -0.000913296 0.000395928 5 6 0.014861092 -0.000984293 -0.001333373 6 6 -0.003963955 -0.000161422 -0.001995070 7 1 0.002255202 -0.000392701 -0.000965823 8 1 -0.000593525 0.000066301 -0.000194595 9 6 -0.004528019 0.000486901 -0.003568807 10 8 -0.006065485 -0.000958846 -0.003348573 11 8 -0.005078819 0.000005084 -0.003358398 12 6 -0.002212302 -0.002145904 0.000742777 13 1 -0.000137826 -0.000236514 0.000153603 14 1 -0.000344212 -0.000347866 0.000123877 15 1 0.000021815 -0.000075876 0.000108338 16 6 0.006591242 0.001143729 0.001246766 17 8 -0.000457084 0.006801075 0.000462283 18 8 0.000955451 -0.000318230 -0.000409389 19 6 -0.001693188 0.000168491 0.000188410 20 1 -0.000196401 -0.000104403 -0.000020589 21 1 -0.000184856 0.000013351 0.000018068 22 1 -0.000176543 0.000123793 0.000065938 ------------------------------------------------------------------- Cartesian Forces: Max 0.014861092 RMS 0.002927378 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 = 0.000000017 at pt 24 Maximum DWI gradient std dev = 0.002186599 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.07511 # 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 1.640364 2.003408 -0.008089 2 1 0 2.163818 2.953813 -0.060577 3 6 0 0.464341 1.738205 -0.853437 4 1 0 0.519601 1.708950 -1.936701 5 6 0 1.902558 1.041714 0.899787 6 6 0 -0.565701 1.340862 -0.083899 7 1 0 2.596847 1.187787 1.731073 8 1 0 -0.623365 1.594800 0.988196 9 6 0 -1.531932 0.318498 -0.474856 10 8 0 -1.459094 -0.478677 -1.381131 11 8 0 -2.493624 0.267226 0.506987 12 6 0 -3.520445 -0.742161 0.347634 13 1 0 -4.324605 -0.378922 0.995986 14 1 0 -3.836222 -0.806943 -0.699297 15 1 0 -3.119247 -1.700796 0.692708 16 6 0 1.453918 -0.382495 0.777219 17 8 0 0.928331 -1.147997 1.548267 18 8 0 1.922906 -0.798633 -0.453098 19 6 0 1.748322 -2.194595 -0.812544 20 1 0 2.539687 -2.354763 -1.551966 21 1 0 1.866978 -2.840837 0.063091 22 1 0 0.749005 -2.302989 -1.251502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086292 0.000000 3 C 1.472405 2.234850 0.000000 4 H 2.249968 2.788005 1.085066 0.000000 5 C 1.348273 2.155616 2.372206 3.225436 0.000000 6 C 2.304655 3.170556 1.345755 2.178587 2.673841 7 H 2.145876 2.552719 3.395620 4.247249 1.092891 8 H 2.506793 3.273413 2.143661 3.142359 2.587278 9 C 3.622189 4.557969 2.478708 2.877348 3.769404 10 O 4.201503 5.162494 2.982051 3.001600 4.337612 11 O 4.513257 5.406630 3.572687 4.138804 4.481132 12 C 5.856503 6.792474 4.844925 5.248628 5.735507 13 H 6.501117 7.370420 5.553071 6.035411 6.387881 14 H 6.194258 7.109974 4.999637 5.180162 6.237643 15 H 6.071749 7.081215 5.201865 5.637497 5.725624 16 C 2.518730 3.512380 2.852310 3.551401 1.498223 17 O 3.586166 4.575987 3.783336 4.524843 2.482837 18 O 2.851192 3.780604 2.953512 3.233932 2.284204 19 C 4.275749 5.219597 4.137293 4.243954 3.664637 20 H 4.710201 5.526889 4.641917 4.554397 4.237108 21 H 4.850065 5.803566 4.875965 5.149286 3.971842 22 H 4.570082 5.572609 4.070717 4.076491 4.140745 6 7 8 9 10 6 C 0.000000 7 H 3.649556 0.000000 8 H 1.103266 3.329759 0.000000 9 C 1.460027 4.761156 2.143586 0.000000 10 O 2.406592 5.377134 3.257523 1.209185 0.000000 11 O 2.284454 5.315893 2.343477 1.375317 2.278512 12 C 3.640840 6.562001 3.776873 2.399098 2.703187 13 H 4.272373 7.134524 4.194618 3.232460 3.724485 14 H 3.960820 7.160309 4.351833 2.574246 2.494673 15 H 4.046654 6.488131 4.144598 2.821405 2.924122 16 C 2.791119 2.163772 2.875641 3.312761 3.626757 17 O 3.330243 2.876326 3.200684 3.506641 3.837859 18 O 3.302561 3.028310 3.780125 3.631027 3.521582 19 C 4.287783 4.316305 4.819448 4.146050 3.681736 20 H 5.045424 4.830245 5.661834 4.988443 4.420309 21 H 4.840056 4.420937 5.170348 4.671549 4.327624 22 H 4.045912 4.949322 4.700256 3.560625 2.867163 11 12 13 14 15 11 O 0.000000 12 C 1.448660 0.000000 13 H 2.002278 1.094978 0.000000 14 H 2.100364 1.095435 1.815408 0.000000 15 H 2.073405 1.094996 1.814447 1.802971 0.000000 16 C 4.009770 5.005815 5.782664 5.508706 4.760137 17 O 3.846674 4.625778 5.337587 5.279093 4.173782 18 O 4.643658 5.502220 6.427083 5.764394 5.248816 19 C 5.078960 5.587081 6.591502 5.755479 5.118872 20 H 6.037246 6.552416 7.583832 6.616268 6.122889 21 H 5.373263 5.788758 6.728077 6.102823 5.153499 22 H 4.495880 4.818882 5.873224 4.854626 4.371037 16 17 18 19 20 16 C 0.000000 17 O 1.206959 0.000000 18 O 1.380869 2.262011 0.000000 19 C 2.428524 2.709461 1.452030 0.000000 20 H 3.239420 3.696511 2.002366 1.094832 0.000000 21 H 2.593076 2.439777 2.107172 1.094735 1.815823 22 H 2.881131 3.033953 2.068473 1.096844 1.816452 21 22 21 H 0.000000 22 H 1.807566 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3030830 0.7002943 0.5905416 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3245032550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000074 -0.000168 0.000067 Rot= 1.000000 0.000000 -0.000034 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194616280419 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=2.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.87D-07 Max=7.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.64D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.64D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.36D-08 NDo= 69 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 -0.000288394 0.001350556 0.006191029 2 1 -0.000764641 0.000512949 0.000723369 3 6 0.001430427 -0.004056122 0.004258848 4 1 0.000732697 -0.000860226 0.000401763 5 6 0.013707623 -0.000839644 -0.001278298 6 6 -0.003595168 -0.000351056 -0.001580234 7 1 0.002035131 -0.000338165 -0.000886506 8 1 -0.000580044 0.000073579 -0.000169748 9 6 -0.004188520 0.000343201 -0.003293325 10 8 -0.006021985 -0.000747263 -0.003364490 11 8 -0.005027664 0.000086337 -0.003408182 12 6 -0.002150603 -0.002095543 0.000678344 13 1 -0.000132029 -0.000231148 0.000148057 14 1 -0.000337020 -0.000343257 0.000118862 15 1 0.000026627 -0.000070376 0.000103590 16 6 0.006393167 0.001113958 0.001047294 17 8 -0.000130681 0.006787250 0.000513267 18 8 0.001228854 -0.000437214 -0.000429517 19 6 -0.001751042 0.000086687 0.000167627 20 1 -0.000207644 -0.000122341 -0.000025834 21 1 -0.000194711 0.000004956 0.000015875 22 1 -0.000184380 0.000132883 0.000068209 ------------------------------------------------------------------- Cartesian Forces: Max 0.013707623 RMS 0.002776955 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.002163000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.25228 # 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 1.640100 2.004915 -0.001163 2 1 0 2.153920 2.960874 -0.050976 3 6 0 0.465974 1.733584 -0.848467 4 1 0 0.529378 1.697331 -1.931396 5 6 0 1.917908 1.040765 0.898340 6 6 0 -0.569713 1.340344 -0.085510 7 1 0 2.624185 1.183499 1.719835 8 1 0 -0.631276 1.595813 0.986050 9 6 0 -1.536640 0.318828 -0.478549 10 8 0 -1.464339 -0.479240 -1.384082 11 8 0 -2.498001 0.267337 0.503989 12 6 0 -3.522918 -0.744574 0.348386 13 1 0 -4.326414 -0.382097 0.998004 14 1 0 -3.840859 -0.811676 -0.697712 15 1 0 -3.118838 -1.701763 0.694120 16 6 0 1.461263 -0.381198 0.778318 17 8 0 0.928351 -1.142083 1.548749 18 8 0 1.924100 -0.799066 -0.453480 19 6 0 1.746245 -2.194538 -0.812357 20 1 0 2.536733 -2.356584 -1.552364 21 1 0 1.864204 -2.840827 0.063300 22 1 0 0.746378 -2.301078 -1.250541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086439 0.000000 3 C 1.473131 2.234143 0.000000 4 H 2.248134 2.787769 1.085389 0.000000 5 C 1.347543 2.154930 2.374752 3.219705 0.000000 6 C 2.309121 3.169461 1.345135 2.177781 2.691833 7 H 2.145923 2.552642 3.399507 4.240722 1.092728 8 H 2.510199 3.270494 2.142053 3.141482 2.610385 9 C 3.628011 4.558888 2.479685 2.877405 3.788261 10 O 4.209635 5.167529 2.984892 3.001986 4.354246 11 O 4.516440 5.404026 3.572697 4.140169 4.500439 12 C 5.859917 6.790900 4.846131 5.251800 5.752605 13 H 6.503495 7.366855 5.554507 6.040208 6.405157 14 H 6.201554 7.112509 5.004986 5.188069 6.256382 15 H 6.072098 7.077947 5.199237 5.635304 5.738639 16 C 2.516568 3.512400 2.847689 3.539949 1.498302 17 O 3.579443 4.571148 3.772254 4.509196 2.483360 18 O 2.854393 3.788400 2.948977 3.218925 2.283075 19 C 4.278400 5.227253 4.131651 4.228434 3.663759 20 H 4.715173 5.538599 4.638210 4.539533 4.234486 21 H 4.851351 5.810055 4.869457 5.133756 3.970760 22 H 4.571789 5.577479 4.064331 4.061763 4.142231 6 7 8 9 10 6 C 0.000000 7 H 3.672173 0.000000 8 H 1.103312 3.362509 0.000000 9 C 1.460453 4.784665 2.143695 0.000000 10 O 2.407807 5.395835 3.258430 1.209186 0.000000 11 O 2.284108 5.343634 2.341345 1.375590 2.278299 12 C 3.640958 6.586745 3.774338 2.399989 2.703626 13 H 4.272425 7.161212 4.191220 3.233318 3.724949 14 H 3.963128 7.184849 4.351148 2.575946 2.495890 15 H 4.044784 6.508390 4.140918 2.821576 2.924184 16 C 2.799066 2.164976 2.886251 3.325233 3.639332 17 O 3.328279 2.883307 3.200803 3.510040 3.842632 18 O 3.306294 3.023902 3.786507 3.636899 3.528431 19 C 4.288048 4.312066 4.822202 4.147984 3.684693 20 H 5.046677 4.821528 5.665798 4.990318 4.422818 21 H 4.840278 4.417792 5.173265 4.673624 4.330267 22 H 4.043432 4.948896 4.699578 3.559782 2.867786 11 12 13 14 15 11 O 0.000000 12 C 1.448665 0.000000 13 H 2.002226 1.094988 0.000000 14 H 2.100387 1.095405 1.815421 0.000000 15 H 2.073389 1.094998 1.814415 1.802988 0.000000 16 C 4.021396 5.015869 5.791845 5.520550 4.767421 17 O 3.849399 4.627383 5.337926 5.282151 4.174131 18 O 4.648541 5.505993 6.430365 5.770144 5.250055 19 C 5.080080 5.586930 6.590867 5.756838 5.116770 20 H 6.038385 6.552160 7.583256 6.617466 6.120537 21 H 5.374358 5.787627 6.726275 6.102814 5.150351 22 H 4.494566 4.817277 5.871257 4.854553 4.368155 16 17 18 19 20 16 C 0.000000 17 O 1.206857 0.000000 18 O 1.380637 2.262321 0.000000 19 C 2.428922 2.711352 1.451815 0.000000 20 H 3.238960 3.698487 2.002181 1.094871 0.000000 21 H 2.592950 2.442972 2.106998 1.094705 1.815808 22 H 2.883273 3.035194 2.068423 1.096854 1.816466 21 22 21 H 0.000000 22 H 1.807496 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3044382 0.6982486 0.5892484 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1720869176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000052 -0.000173 0.000075 Rot= 1.000000 0.000001 -0.000033 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195801805483 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.50D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.62D-06 Max=5.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=7.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.62D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.61D-08 Max=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.28D-09 Max=3.33D-08 NDo= 69 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 -0.000128897 0.001191923 0.005741239 2 1 -0.000685030 0.000452241 0.000663294 3 6 0.001361935 -0.003862198 0.004236125 4 1 0.000669829 -0.000809708 0.000403499 5 6 0.012625546 -0.000699746 -0.001211059 6 6 -0.003257873 -0.000524018 -0.001201721 7 1 0.001833710 -0.000288394 -0.000808932 8 1 -0.000560541 0.000072803 -0.000145255 9 6 -0.003880436 0.000224670 -0.003034482 10 8 -0.005942621 -0.000537717 -0.003367315 11 8 -0.004962190 0.000161338 -0.003428162 12 6 -0.002082502 -0.002036556 0.000608197 13 1 -0.000126706 -0.000225524 0.000140988 14 1 -0.000327809 -0.000336770 0.000112814 15 1 0.000030913 -0.000064788 0.000097738 16 6 0.006175661 0.001086519 0.000862063 17 8 0.000187868 0.006727759 0.000557746 18 8 0.001487778 -0.000546379 -0.000435223 19 6 -0.001804860 0.000013833 0.000153686 20 1 -0.000218209 -0.000138594 -0.000030120 21 1 -0.000204100 -0.000002751 0.000014180 22 1 -0.000191465 0.000142057 0.000070701 ------------------------------------------------------------------- Cartesian Forces: Max 0.012625546 RMS 0.002635152 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 = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002130687 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.42945 # 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 1.639999 2.006328 0.005647 2 1 0 2.144501 2.967510 -0.041645 3 6 0 0.467615 1.728906 -0.843234 4 1 0 0.538850 1.685713 -1.925751 5 6 0 1.932924 1.039926 0.896894 6 6 0 -0.573576 1.339589 -0.086776 7 1 0 2.650358 1.179634 1.708961 8 1 0 -0.639360 1.596835 0.984139 9 6 0 -1.541280 0.319047 -0.482163 10 8 0 -1.469823 -0.479644 -1.387215 11 8 0 -2.502584 0.267522 0.500798 12 6 0 -3.525459 -0.747061 0.349095 13 1 0 -4.328263 -0.385386 1.000033 14 1 0 -3.845639 -0.816596 -0.696128 15 1 0 -3.118344 -1.702710 0.695528 16 6 0 1.468791 -0.379853 0.779266 17 8 0 0.928662 -1.135875 1.549300 18 8 0 1.925602 -0.799622 -0.453885 19 6 0 1.743973 -2.194561 -0.812170 20 1 0 2.533447 -2.358746 -1.552847 21 1 0 1.861121 -2.840926 0.063502 22 1 0 0.743483 -2.298911 -1.249483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086567 0.000000 3 C 1.473786 2.233524 0.000000 4 H 2.246247 2.787647 1.085718 0.000000 5 C 1.346870 2.154345 2.376945 3.213691 0.000000 6 C 2.313655 3.168612 1.344572 2.176953 2.709234 7 H 2.146049 2.552844 3.402905 4.233877 1.092558 8 H 2.514082 3.268159 2.140590 3.140627 2.633326 9 C 3.633926 4.559978 2.480672 2.877267 3.806778 10 O 4.217952 5.172694 2.987854 3.002260 4.370919 11 O 4.519914 5.401813 3.572695 4.141223 4.519650 12 C 5.863537 6.789636 4.847339 5.254705 5.769519 13 H 6.506094 7.363673 5.555926 6.044705 6.422198 14 H 6.209156 7.115447 5.010527 5.195890 6.275045 15 H 6.072457 7.074739 5.196430 5.632725 5.751340 16 C 2.514291 3.512167 2.842836 3.528239 1.498341 17 O 3.572437 4.565866 3.760817 4.493250 2.483603 18 O 2.857638 3.795938 2.944617 3.204117 2.282234 19 C 4.281018 5.234607 4.125973 4.212946 3.663128 20 H 4.720279 5.550137 4.634664 4.524945 4.232355 21 H 4.852641 5.816295 4.862859 5.118203 3.969976 22 H 4.573203 5.581838 4.057641 4.046782 4.143614 6 7 8 9 10 6 C 0.000000 7 H 3.693779 0.000000 8 H 1.103340 3.394358 0.000000 9 C 1.460921 4.807439 2.143885 0.000000 10 O 2.409151 5.414370 3.259563 1.209186 0.000000 11 O 2.283779 5.370700 2.339294 1.375853 2.278035 12 C 3.641113 6.610756 3.771829 2.400946 2.704056 13 H 4.272514 7.187004 4.187775 3.234255 3.725388 14 H 3.965709 7.208840 4.350652 2.577894 2.497126 15 H 4.042701 6.527854 4.137108 2.821629 2.924266 16 C 2.806737 2.166202 2.897165 3.337693 3.652266 17 O 3.325866 2.889864 3.200907 3.513439 3.847920 18 O 3.310119 3.020038 3.793409 3.643006 3.535873 19 C 4.288059 4.308460 4.825110 4.149701 3.687832 20 H 5.047835 4.813854 5.670064 4.992028 4.425453 21 H 4.840149 4.415352 5.176264 4.675416 4.333062 22 H 4.040448 4.948620 4.698740 3.558458 2.868350 11 12 13 14 15 11 O 0.000000 12 C 1.448677 0.000000 13 H 2.002156 1.095000 0.000000 14 H 2.100415 1.095373 1.815443 0.000000 15 H 2.073378 1.094999 1.814379 1.803015 0.000000 16 C 4.033418 5.026173 5.801259 5.532694 4.774806 17 O 3.852574 4.629347 5.338557 5.285625 4.174744 18 O 4.653928 5.510136 6.433996 5.776348 5.251487 19 C 5.081239 5.586655 6.590088 5.758127 5.114412 20 H 6.039565 6.551736 7.582507 6.618530 6.117869 21 H 5.375463 5.786284 6.724229 6.102628 5.146851 22 H 4.492996 4.815346 5.868945 4.854225 4.364887 16 17 18 19 20 16 C 0.000000 17 O 1.206757 0.000000 18 O 1.380414 2.262676 0.000000 19 C 2.429313 2.713317 1.451624 0.000000 20 H 3.238559 3.700549 2.002014 1.094910 0.000000 21 H 2.592899 2.446278 2.106839 1.094675 1.815793 22 H 2.885252 3.036466 2.068392 1.096864 1.816475 21 22 21 H 0.000000 22 H 1.807436 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3058515 0.6961649 0.5879319 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0185726009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000029 -0.000178 0.000082 Rot= 1.000000 0.000001 -0.000033 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196917521911 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=5.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.50D-07 Max=7.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.61D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.58D-08 Max=3.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.27D-09 Max=3.29D-08 NDo= 69 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 0.000002537 0.001044127 0.005306382 2 1 -0.000613890 0.000398295 0.000605350 3 6 0.001277284 -0.003684179 0.004183793 4 1 0.000608603 -0.000761475 0.000401421 5 6 0.011616859 -0.000566490 -0.001137727 6 6 -0.002950145 -0.000680750 -0.000859235 7 1 0.001650795 -0.000243184 -0.000734741 8 1 -0.000536306 0.000065788 -0.000121436 9 6 -0.003602677 0.000129841 -0.002792310 10 8 -0.005831288 -0.000331611 -0.003356933 11 8 -0.004883913 0.000228756 -0.003420351 12 6 -0.002010373 -0.001970398 0.000533119 13 1 -0.000121956 -0.000219697 0.000132561 14 1 -0.000316911 -0.000328595 0.000105819 15 1 0.000034503 -0.000059223 0.000090904 16 6 0.005946826 0.001059471 0.000694709 17 8 0.000493336 0.006624214 0.000595578 18 8 0.001729427 -0.000644805 -0.000426888 19 6 -0.001854043 -0.000048733 0.000146926 20 1 -0.000228022 -0.000152986 -0.000033392 21 1 -0.000212940 -0.000009631 0.000013019 22 1 -0.000197707 0.000151266 0.000073433 ------------------------------------------------------------------- Cartesian Forces: Max 0.011616859 RMS 0.002501702 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.002091408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.60662 # 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 1.640048 2.007642 0.012318 2 1 0 2.135536 2.973738 -0.032624 3 6 0 0.469239 1.724164 -0.837765 4 1 0 0.547965 1.674117 -1.919805 5 6 0 1.947592 1.039206 0.895459 6 6 0 -0.577291 1.338592 -0.087692 7 1 0 2.675383 1.176194 1.698485 8 1 0 -0.647538 1.597776 0.982485 9 6 0 -1.545860 0.319168 -0.485692 10 8 0 -1.475522 -0.479871 -1.390524 11 8 0 -2.507367 0.267780 0.497430 12 6 0 -3.528060 -0.749610 0.349747 13 1 0 -4.330159 -0.388785 1.002047 14 1 0 -3.850534 -0.821681 -0.694566 15 1 0 -3.117769 -1.703634 0.696911 16 6 0 1.476481 -0.378458 0.780065 17 8 0 0.929286 -1.129407 1.549919 18 8 0 1.927426 -0.800304 -0.454300 19 6 0 1.741500 -2.194662 -0.811976 20 1 0 2.529814 -2.361255 -1.553405 21 1 0 1.857715 -2.841134 0.063704 22 1 0 0.740313 -2.296468 -1.248316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086678 0.000000 3 C 1.474379 2.232987 0.000000 4 H 2.244322 2.787624 1.086054 0.000000 5 C 1.346251 2.153851 2.378815 3.207457 0.000000 6 C 2.318237 3.167991 1.344062 2.176102 2.726032 7 H 2.146249 2.553299 3.405863 4.226802 1.092381 8 H 2.518385 3.266377 2.139270 3.139800 2.655989 9 C 3.639913 4.561216 2.481652 2.876921 3.824950 10 O 4.226401 5.177939 2.990888 3.002383 4.387598 11 O 4.523661 5.399973 3.572672 4.141964 4.538743 12 C 5.867337 6.788656 4.848520 5.257309 5.786228 13 H 6.508901 7.360864 5.557309 6.048874 6.438996 14 H 6.217013 7.118736 5.016201 5.203558 6.293595 15 H 6.072813 7.071580 5.193424 5.629743 5.763720 16 C 2.511905 3.511700 2.837768 3.516320 1.498344 17 O 3.565176 4.560184 3.749073 4.477068 2.483576 18 O 2.860923 3.803224 2.940458 3.189573 2.281678 19 C 4.283587 5.241661 4.120256 4.197531 3.662746 20 H 4.725509 5.561509 4.631280 4.510677 4.230727 21 H 4.853931 5.822302 4.856177 5.102670 3.969500 22 H 4.574286 5.585663 4.050619 4.031556 4.144878 6 7 8 9 10 6 C 0.000000 7 H 3.714389 0.000000 8 H 1.103353 3.425229 0.000000 9 C 1.461422 4.829494 2.144146 0.000000 10 O 2.410601 5.432728 3.260881 1.209186 0.000000 11 O 2.283462 5.397096 2.337334 1.376105 2.277730 12 C 3.641288 6.634043 3.769348 2.401949 2.704480 13 H 4.272631 7.211920 4.184316 3.235256 3.725808 14 H 3.968525 7.232274 4.350339 2.580055 2.498374 15 H 4.040392 6.546539 4.133146 2.821555 2.924372 16 C 2.814114 2.167443 2.908253 3.350129 3.665523 17 O 3.323035 2.895984 3.200919 3.516878 3.853726 18 O 3.314044 3.016699 3.800734 3.649373 3.543903 19 C 4.287804 4.305488 4.828062 4.151210 3.691132 20 H 5.048889 4.807237 5.674525 4.993576 4.428188 21 H 4.839657 4.413617 5.179225 4.676929 4.335990 22 H 4.036928 4.948486 4.697632 3.556647 2.868828 11 12 13 14 15 11 O 0.000000 12 C 1.448692 0.000000 13 H 2.002070 1.095013 0.000000 14 H 2.100447 1.095341 1.815471 0.000000 15 H 2.073368 1.095000 1.814339 1.803051 0.000000 16 C 4.045806 5.036701 5.810890 5.545094 4.782273 17 O 3.856222 4.631694 5.339517 5.289526 4.175645 18 O 4.659827 5.514652 6.437986 5.782993 5.253121 19 C 5.082424 5.586237 6.589151 5.759315 5.111785 20 H 6.040774 6.551124 7.581570 6.619421 6.114866 21 H 5.376561 5.784710 6.721926 6.102235 5.142985 22 H 4.491150 4.813064 5.866266 4.853608 4.361210 16 17 18 19 20 16 C 0.000000 17 O 1.206658 0.000000 18 O 1.380204 2.263071 0.000000 19 C 2.429696 2.715329 1.451459 0.000000 20 H 3.238221 3.702670 2.001867 1.094947 0.000000 21 H 2.592929 2.449658 2.106697 1.094645 1.815776 22 H 2.887046 3.037740 2.068382 1.096874 1.816478 21 22 21 H 0.000000 22 H 1.807386 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073207 0.6940476 0.5865945 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8643460834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000006 -0.000183 0.000088 Rot= 1.000000 0.000001 -0.000032 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197968268857 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.56D-06 Max=5.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=7.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.60D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.55D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.26D-09 Max=3.24D-08 NDo= 69 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 0.000106187 0.000907964 0.004888252 2 1 -0.000550973 0.000350626 0.000550007 3 6 0.001180398 -0.003519254 0.004104387 4 1 0.000549532 -0.000715275 0.000395875 5 6 0.010681932 -0.000441361 -0.001063487 6 6 -0.002670186 -0.000821374 -0.000552097 7 1 0.001485817 -0.000202268 -0.000665187 8 1 -0.000508510 0.000054150 -0.000098533 9 6 -0.003353381 0.000056609 -0.002566309 10 8 -0.005692348 -0.000130371 -0.003333538 11 8 -0.004794339 0.000287496 -0.003387249 12 6 -0.001936425 -0.001898489 0.000453917 13 1 -0.000117842 -0.000213686 0.000122958 14 1 -0.000304672 -0.000318938 0.000097975 15 1 0.000037247 -0.000053783 0.000083231 16 6 0.005713443 0.001031328 0.000547578 17 8 0.000781585 0.006479395 0.000626904 18 8 0.001951713 -0.000732042 -0.000405209 19 6 -0.001897996 -0.000100176 0.000147352 20 1 -0.000237015 -0.000165407 -0.000035634 21 1 -0.000221145 -0.000015591 0.000012406 22 1 -0.000203021 0.000160448 0.000076402 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681932 RMS 0.002376201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 71 Maximum DWI gradient std dev = 0.002047077 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.78379 # 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 1.640226 2.008855 0.018824 2 1 0 2.126992 2.979578 -0.023949 3 6 0 0.470821 1.719356 -0.832092 4 1 0 0.556673 1.662567 -1.913599 5 6 0 1.961901 1.038612 0.894041 6 6 0 -0.580859 1.337348 -0.088259 7 1 0 2.699289 1.173182 1.688426 8 1 0 -0.655734 1.598555 0.981110 9 6 0 -1.550390 0.319208 -0.489131 10 8 0 -1.481410 -0.479905 -1.394003 11 8 0 -2.512342 0.268111 0.493904 12 6 0 -3.530717 -0.752210 0.350324 13 1 0 -4.332108 -0.392290 1.004016 14 1 0 -3.855515 -0.826904 -0.693048 15 1 0 -3.117119 -1.704530 0.698245 16 6 0 1.484314 -0.377019 0.780721 17 8 0 0.930239 -1.122718 1.550607 18 8 0 1.929584 -0.801113 -0.454711 19 6 0 1.738819 -2.194833 -0.811764 20 1 0 2.525823 -2.364108 -1.554031 21 1 0 1.853971 -2.841447 0.063912 22 1 0 0.736863 -2.293726 -1.247031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086773 0.000000 3 C 1.474915 2.232522 0.000000 4 H 2.242378 2.787686 1.086394 0.000000 5 C 1.345678 2.153442 2.380392 3.201066 0.000000 6 C 2.322845 3.167573 1.343596 2.175227 2.742223 7 H 2.146516 2.553981 3.408429 4.219583 1.092199 8 H 2.523048 3.265108 2.138088 3.139007 2.678270 9 C 3.645950 4.562576 2.482606 2.876358 3.842771 10 O 4.234928 5.183207 2.993944 3.002324 4.404251 11 O 4.527660 5.398485 3.572624 4.142394 4.557700 12 C 5.871288 6.787930 4.849645 5.259587 5.802716 13 H 6.511902 7.358408 5.558639 6.052693 6.455549 14 H 6.225068 7.122317 5.021948 5.211010 6.311999 15 H 6.073151 7.068460 5.190206 5.626350 5.775777 16 C 2.509420 3.511021 2.832512 3.504253 1.498312 17 O 3.557694 4.554149 3.737072 4.460727 2.483294 18 O 2.864242 3.810269 2.936524 3.175367 2.281395 19 C 4.286092 5.248415 4.114500 4.182229 3.662608 20 H 4.730852 5.572720 4.628057 4.496772 4.229607 21 H 4.855218 5.828086 4.849418 5.087207 3.969335 22 H 4.575003 5.588929 4.043239 4.016097 4.146008 6 7 8 9 10 6 C 0.000000 7 H 3.734023 0.000000 8 H 1.103352 3.455056 0.000000 9 C 1.461949 4.850855 2.144469 0.000000 10 O 2.412129 5.450900 3.262345 1.209187 0.000000 11 O 2.283157 5.422834 2.335475 1.376343 2.277398 12 C 3.641465 6.656622 3.766897 2.402981 2.704901 13 H 4.272771 7.235997 4.180874 3.236305 3.726212 14 H 3.971540 7.255151 4.350202 2.582394 2.499625 15 H 4.037848 6.564471 4.129019 2.821350 2.924509 16 C 2.821191 2.168690 2.919392 3.362541 3.679066 17 O 3.319822 2.901670 3.200775 3.520397 3.860050 18 O 3.318076 3.013856 3.808393 3.656025 3.552509 19 C 4.287268 4.303136 4.830950 4.152516 3.694571 20 H 5.049826 4.801672 5.679080 4.994969 4.430998 21 H 4.838789 4.412579 5.182035 4.678169 4.339028 22 H 4.032845 4.948482 4.696146 3.554344 2.869195 11 12 13 14 15 11 O 0.000000 12 C 1.448709 0.000000 13 H 2.001972 1.095027 0.000000 14 H 2.100483 1.095308 1.815505 0.000000 15 H 2.073360 1.094999 1.814295 1.803095 0.000000 16 C 4.058536 5.047429 5.820726 5.557713 4.789809 17 O 3.860361 4.634445 5.340840 5.293858 4.176857 18 O 4.666242 5.519543 6.442345 5.790064 5.254967 19 C 5.083624 5.585662 6.588048 5.760374 5.108881 20 H 6.041997 6.550302 7.580428 6.620103 6.111513 21 H 5.377632 5.782888 6.719355 6.101607 5.138744 22 H 4.489008 4.810410 5.863202 4.852669 4.357112 16 17 18 19 20 16 C 0.000000 17 O 1.206561 0.000000 18 O 1.380005 2.263498 0.000000 19 C 2.430068 2.717357 1.451321 0.000000 20 H 3.237953 3.704824 2.001739 1.094984 0.000000 21 H 2.593042 2.453074 2.106573 1.094614 1.815759 22 H 2.888638 3.038985 2.068393 1.096884 1.816475 21 22 21 H 0.000000 22 H 1.807346 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088429 0.6919009 0.5852384 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7097596053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000016 -0.000187 0.000094 Rot= 1.000000 0.000002 -0.000031 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198958677178 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.44D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.53D-06 Max=5.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.17D-07 Max=7.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.53D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.24D-09 Max=3.19D-08 NDo= 69 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 0.000183468 0.000783589 0.004488277 2 1 -0.000495823 0.000308675 0.000497619 3 6 0.001074748 -0.003364648 0.004000941 4 1 0.000493023 -0.000670899 0.000387252 5 6 0.009819680 -0.000325383 -0.000992481 6 6 -0.002416338 -0.000945887 -0.000279277 7 1 0.001337894 -0.000165351 -0.000601140 8 1 -0.000478191 0.000039274 -0.000076729 9 6 -0.003130121 0.000002535 -0.002355666 10 8 -0.005530400 0.000064564 -0.003297597 11 8 -0.004694940 0.000336730 -0.003331633 12 6 -0.001862638 -0.001822179 0.000371412 13 1 -0.000114399 -0.000207499 0.000112370 14 1 -0.000291432 -0.000308002 0.000089385 15 1 0.000039016 -0.000048561 0.000074869 16 6 0.005480769 0.001000952 0.000421877 17 8 0.001049681 0.006297203 0.000652064 18 8 0.002153264 -0.000808065 -0.000371250 19 6 -0.001936154 -0.000140191 0.000154666 20 1 -0.000245131 -0.000175804 -0.000036865 21 1 -0.000228638 -0.000020578 0.000012323 22 1 -0.000207338 0.000169525 0.000079583 ------------------------------------------------------------------- Cartesian Forces: Max 0.009819680 RMS 0.002258164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001999915 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.96097 # 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 1.640511 2.009964 0.025143 2 1 0 2.118831 2.985052 -0.015649 3 6 0 0.472337 1.714484 -0.826249 4 1 0 0.564930 1.651093 -1.907177 5 6 0 1.975845 1.038148 0.892641 6 6 0 -0.584283 1.335857 -0.088481 7 1 0 2.722118 1.170599 1.678787 8 1 0 -0.663874 1.599102 0.980032 9 6 0 -1.554878 0.319183 -0.492474 10 8 0 -1.487459 -0.479728 -1.397645 11 8 0 -2.517499 0.268511 0.490240 12 6 0 -3.533424 -0.754851 0.350812 13 1 0 -4.334120 -0.395894 1.005910 14 1 0 -3.860557 -0.832238 -0.691599 15 1 0 -3.116407 -1.705393 0.699509 16 6 0 1.492275 -0.375539 0.781247 17 8 0 0.931535 -1.115849 1.551361 18 8 0 1.932083 -0.802048 -0.455103 19 6 0 1.735926 -2.195065 -0.811524 20 1 0 2.521464 -2.367301 -1.554713 21 1 0 1.849877 -2.841860 0.064138 22 1 0 0.733129 -2.290663 -1.245614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086853 0.000000 3 C 1.475401 2.232120 0.000000 4 H 2.240430 2.787819 1.086737 0.000000 5 C 1.345150 2.153107 2.381712 3.194584 0.000000 6 C 2.327454 3.167329 1.343171 2.174333 2.757805 7 H 2.146845 2.554859 3.410649 4.212300 1.092012 8 H 2.528005 3.264304 2.137040 3.138254 2.700078 9 C 3.652011 4.564028 2.483520 2.875580 3.860240 10 O 4.243476 5.188443 2.996975 3.002053 4.420840 11 O 4.531890 5.397321 3.572548 4.142525 4.576506 12 C 5.875362 6.787426 4.850692 5.261520 5.818975 13 H 6.515080 7.356286 5.559904 6.056148 6.471859 14 H 6.233264 7.126127 5.027712 5.218189 6.330224 15 H 6.073460 7.065369 5.186770 5.622549 5.787516 16 C 2.506849 3.510155 2.827103 3.492110 1.498252 17 O 3.550028 4.547811 3.724873 4.444306 2.482780 18 O 2.867588 3.817083 2.932838 3.161570 2.281370 19 C 4.288518 5.254869 4.108703 4.167087 3.662704 20 H 4.736294 5.583773 4.624992 4.483274 4.228987 21 H 4.856496 5.833662 4.842590 5.071864 3.969477 22 H 4.575321 5.591615 4.035478 4.000425 4.146982 6 7 8 9 10 6 C 0.000000 7 H 3.752710 0.000000 8 H 1.103336 3.483793 0.000000 9 C 1.462495 4.871547 2.144843 0.000000 10 O 2.413708 5.468871 3.263919 1.209189 0.000000 11 O 2.282864 5.447934 2.333730 1.376566 2.277049 12 C 3.641630 6.678524 3.764483 2.404023 2.705322 13 H 4.272929 7.259280 4.177485 3.237387 3.726604 14 H 3.974714 7.277478 4.350235 2.584874 2.500871 15 H 4.035068 6.581693 4.124718 2.821011 2.924684 16 C 2.827967 2.169938 2.930478 3.374929 3.692864 17 O 3.316270 2.906935 3.200423 3.524035 3.866887 18 O 3.322220 3.011474 3.816297 3.662984 3.561677 19 C 4.286440 4.301385 4.833675 4.153628 3.698125 20 H 5.050632 4.797137 5.683631 4.996210 4.433855 21 H 4.837536 4.412225 5.184588 4.679142 4.342153 22 H 4.028173 4.948589 4.694187 3.551548 2.869427 11 12 13 14 15 11 O 0.000000 12 C 1.448728 0.000000 13 H 2.001864 1.095042 0.000000 14 H 2.100523 1.095274 1.815543 0.000000 15 H 2.073350 1.094999 1.814248 1.803147 0.000000 16 C 4.071581 5.058340 5.830760 5.570517 4.797410 17 O 3.865005 4.637617 5.342562 5.298627 4.178402 18 O 4.673174 5.524807 6.447078 5.797544 5.257034 19 C 5.084822 5.584917 6.586770 5.761276 5.105696 20 H 6.043218 6.549251 7.579068 6.620542 6.107800 21 H 5.378657 5.780806 6.716510 6.100719 5.134124 22 H 4.486552 4.807367 5.859738 4.851380 4.352582 16 17 18 19 20 16 C 0.000000 17 O 1.206468 0.000000 18 O 1.379819 2.263949 0.000000 19 C 2.430424 2.719371 1.451210 0.000000 20 H 3.237755 3.706981 2.001632 1.095019 0.000000 21 H 2.593235 2.456481 2.106467 1.094584 1.815741 22 H 2.890012 3.040168 2.068423 1.096893 1.816468 21 22 21 H 0.000000 22 H 1.807317 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3104151 0.6897287 0.5838658 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5551198256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000039 -0.000191 0.000098 Rot= 1.000000 0.000002 -0.000031 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199893104620 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.43D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=5.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.08D-07 Max=7.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.57D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.50D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=3.13D-08 NDo= 69 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 0.000236657 0.000670648 0.004107504 2 1 -0.000447820 0.000271847 0.000448416 3 6 0.000963379 -0.003217796 0.003876877 4 1 0.000439381 -0.000628156 0.000375977 5 6 0.009027740 -0.000219227 -0.000927761 6 6 -0.002186970 -0.001054243 -0.000039347 7 1 0.001205908 -0.000132142 -0.000543121 8 1 -0.000446275 0.000022346 -0.000056152 9 6 -0.002930272 -0.000035014 -0.002159425 10 8 -0.005350078 0.000251750 -0.003249831 11 8 -0.004587091 0.000375902 -0.003256421 12 6 -0.001790715 -0.001742704 0.000286410 13 1 -0.000111633 -0.000201125 0.000100987 14 1 -0.000277512 -0.000295984 0.000080158 15 1 0.000039712 -0.000043638 0.000065968 16 6 0.005252700 0.000967727 0.000317689 17 8 0.001295803 0.006082373 0.000671644 18 8 0.002333346 -0.000873259 -0.000326387 19 6 -0.001967997 -0.000168952 0.000168289 20 1 -0.000252320 -0.000184180 -0.000037139 21 1 -0.000235343 -0.000024579 0.000012734 22 1 -0.000210601 0.000178406 0.000082931 ------------------------------------------------------------------- Cartesian Forces: Max 0.009027740 RMS 0.002147083 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001952413 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.13814 # 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 1.640881 2.010971 0.031254 2 1 0 2.111011 2.990182 -0.007747 3 6 0 0.473765 1.709551 -0.820272 4 1 0 0.572699 1.639728 -1.900588 5 6 0 1.989423 1.037817 0.891256 6 6 0 -0.587566 1.334122 -0.088364 7 1 0 2.743922 1.168444 1.669552 8 1 0 -0.671892 1.599356 0.979263 9 6 0 -1.559333 0.319109 -0.495717 10 8 0 -1.493644 -0.479326 -1.401438 11 8 0 -2.522828 0.268975 0.486459 12 6 0 -3.536181 -0.757520 0.351194 13 1 0 -4.336206 -0.399588 1.007696 14 1 0 -3.865631 -0.837652 -0.690245 15 1 0 -3.115649 -1.706222 0.700678 16 6 0 1.500354 -0.374025 0.781657 17 8 0 0.933183 -1.108846 1.552179 18 8 0 1.934929 -0.803107 -0.455458 19 6 0 1.732818 -2.195347 -0.811243 20 1 0 2.516731 -2.370823 -1.555439 21 1 0 1.845426 -2.842367 0.064390 22 1 0 0.729114 -2.287259 -1.244054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086921 0.000000 3 C 1.475842 2.231768 0.000000 4 H 2.238492 2.788006 1.087081 0.000000 5 C 1.344661 2.152839 2.382808 3.188071 0.000000 6 C 2.332039 3.167231 1.342780 2.173422 2.772783 7 H 2.147225 2.555903 3.412571 4.205023 1.091823 8 H 2.533193 3.263914 2.136118 3.137544 2.721336 9 C 3.658068 4.565542 2.484382 2.874589 3.877358 10 O 4.251991 5.193591 2.999938 3.001551 4.437333 11 O 4.536324 5.396450 3.572447 4.142372 4.595148 12 C 5.879529 6.787111 4.851643 5.263099 5.834998 13 H 6.518420 7.354473 5.561093 6.059231 6.487933 14 H 6.241545 7.130103 5.033439 5.225047 6.348243 15 H 6.073732 7.062298 5.183116 5.618352 5.798951 16 C 2.504208 3.509124 2.821587 3.479969 1.498166 17 O 3.542218 4.541220 3.712540 4.427890 2.482061 18 O 2.870956 3.823675 2.929427 3.148256 2.281581 19 C 4.290846 5.261022 4.102868 4.152150 3.663018 20 H 4.741816 5.594670 4.622081 4.470224 4.228853 21 H 4.857759 5.839038 4.835704 5.056693 3.969921 22 H 4.575206 5.593700 4.027317 3.984561 4.147778 6 7 8 9 10 6 C 0.000000 7 H 3.770482 0.000000 8 H 1.103308 3.511406 0.000000 9 C 1.463051 4.891602 2.145263 0.000000 10 O 2.415312 5.486628 3.265568 1.209191 0.000000 11 O 2.282586 5.472423 2.332110 1.376773 2.276693 12 C 3.641772 6.699784 3.762112 2.405060 2.705747 13 H 4.273102 7.281826 4.174181 3.238487 3.726989 14 H 3.978011 7.299264 4.350429 2.587459 2.502103 15 H 4.032057 6.598257 4.120243 2.820539 2.924905 16 C 2.834451 2.171182 2.941417 3.387300 3.706887 17 O 3.312424 2.911804 3.199821 3.527828 3.874227 18 O 3.326482 3.009510 3.824366 3.670267 3.571389 19 C 4.285310 4.300205 4.836147 4.154552 3.701771 20 H 5.051295 4.793599 5.688089 4.997303 4.436731 21 H 4.835891 4.412532 5.186790 4.679854 4.345342 22 H 4.022893 4.948781 4.691667 3.548261 2.869502 11 12 13 14 15 11 O 0.000000 12 C 1.448748 0.000000 13 H 2.001750 1.095057 0.000000 14 H 2.100565 1.095241 1.815584 0.000000 15 H 2.073338 1.094999 1.814197 1.803207 0.000000 16 C 4.084922 5.069423 5.840991 5.583479 4.805079 17 O 3.870163 4.641229 5.344714 5.303831 4.180305 18 O 4.680616 5.530444 6.452192 5.805413 5.259335 19 C 5.086004 5.583991 6.585313 5.761997 5.102233 20 H 6.044422 6.547956 7.577478 6.620704 6.103725 21 H 5.379613 5.778454 6.713387 6.099552 5.129127 22 H 4.483764 4.803921 5.855865 4.849717 4.347619 16 17 18 19 20 16 C 0.000000 17 O 1.206379 0.000000 18 O 1.379645 2.264416 0.000000 19 C 2.430758 2.721336 1.451125 0.000000 20 H 3.237629 3.709110 2.001545 1.095052 0.000000 21 H 2.593503 2.459837 2.106379 1.094555 1.815723 22 H 2.891155 3.041254 2.068473 1.096902 1.816457 21 22 21 H 0.000000 22 H 1.807297 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3120343 0.6875350 0.5824784 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4006760598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000061 -0.000194 0.000102 Rot= 1.000000 0.000002 -0.000030 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200775605528 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.23D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=5.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=7.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=3.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=3.08D-08 NDo= 69 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 0.000268647 0.000568498 0.003746594 2 1 -0.000406239 0.000239546 0.000402516 3 6 0.000848964 -0.003076476 0.003735810 4 1 0.000388807 -0.000586889 0.000362489 5 6 0.008302770 -0.000123216 -0.000871291 6 6 -0.001980571 -0.001146568 0.000169470 7 1 0.001088589 -0.000102356 -0.000491314 8 1 -0.000413585 0.000004361 -0.000036909 9 6 -0.002751083 -0.000058636 -0.001976559 10 8 -0.005155877 0.000429812 -0.003191168 11 8 -0.004472067 0.000404746 -0.003164543 12 6 -0.001722061 -0.001661161 0.000199695 13 1 -0.000109534 -0.000194556 0.000088990 14 1 -0.000263206 -0.000283077 0.000070401 15 1 0.000039270 -0.000039078 0.000056680 16 6 0.005031863 0.000931384 0.000234124 17 8 0.001519121 0.005840237 0.000686437 18 8 0.002491768 -0.000928296 -0.000272282 19 6 -0.001993072 -0.000187057 0.000187426 20 1 -0.000258545 -0.000190589 -0.000036531 21 1 -0.000241196 -0.000027616 0.000013581 22 1 -0.000212764 0.000186986 0.000086384 ------------------------------------------------------------------- Cartesian Forces: Max 0.008302770 RMS 0.002042465 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001906729 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.31531 # 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 1.641309 2.011874 0.037137 2 1 0 2.103491 2.994988 -0.000261 3 6 0 0.475084 1.704564 -0.814197 4 1 0 0.579946 1.628508 -1.893877 5 6 0 2.002638 1.037620 0.889879 6 6 0 -0.590712 1.332147 -0.087920 7 1 0 2.764762 1.166713 1.660697 8 1 0 -0.679729 1.599268 0.978816 9 6 0 -1.563765 0.319001 -0.498853 10 8 0 -1.499937 -0.478686 -1.405371 11 8 0 -2.528318 0.269495 0.482584 12 6 0 -3.538986 -0.760207 0.351453 13 1 0 -4.338379 -0.403365 1.009345 14 1 0 -3.870716 -0.843116 -0.689010 15 1 0 -3.114866 -1.707017 0.701730 16 6 0 1.508540 -0.372487 0.781968 17 8 0 0.935189 -1.101754 1.553061 18 8 0 1.938122 -0.804290 -0.455762 19 6 0 1.729495 -2.195668 -0.810910 20 1 0 2.511620 -2.374660 -1.556194 21 1 0 1.840611 -2.842958 0.064680 22 1 0 0.724822 -2.283496 -1.242342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086980 0.000000 3 C 1.476242 2.231456 0.000000 4 H 2.236577 2.788232 1.087424 0.000000 5 C 1.344209 2.152629 2.383717 3.181587 0.000000 6 C 2.336576 3.167248 1.342421 2.172499 2.787167 7 H 2.147648 2.557079 3.414237 4.197818 1.091632 8 H 2.538547 3.263884 2.135316 3.136878 2.741979 9 C 3.664096 4.567085 2.485182 2.873395 3.894126 10 O 4.260416 5.198600 3.002794 3.000803 4.453693 11 O 4.540936 5.395842 3.572322 4.141955 4.613617 12 C 5.883765 6.786954 4.852483 5.264321 5.850785 13 H 6.521904 7.352944 5.562201 6.061941 6.503783 14 H 6.249854 7.134183 5.039079 5.231541 6.366030 15 H 6.073964 7.059242 5.179253 5.613782 5.810101 16 C 2.501515 3.507954 2.816011 3.467912 1.498058 17 O 3.534305 4.534428 3.700139 4.411566 2.481164 18 O 2.874339 3.830057 2.926312 3.135494 2.282004 19 C 4.293061 5.266872 4.096995 4.137464 3.663528 20 H 4.747402 5.605410 4.619319 4.457662 4.229183 21 H 4.858998 5.844222 4.828772 5.041748 3.970653 22 H 4.574627 5.595167 4.018743 3.968534 4.148371 6 7 8 9 10 6 C 0.000000 7 H 3.787379 0.000000 8 H 1.103270 3.537879 0.000000 9 C 1.463612 4.911051 2.145719 0.000000 10 O 2.416916 5.504159 3.267259 1.209195 0.000000 11 O 2.282328 5.496331 2.330628 1.376965 2.276338 12 C 3.641883 6.720445 3.759795 2.406078 2.706180 13 H 4.273288 7.303699 4.170993 3.239592 3.727369 14 H 3.981394 7.320526 4.350779 2.590115 2.503313 15 H 4.028823 6.614225 4.115603 2.819940 2.925178 16 C 2.840659 2.172417 2.952133 3.399664 3.721111 17 O 3.308333 2.916310 3.198943 3.531808 3.882058 18 O 3.330867 3.007920 3.832525 3.677887 3.581623 19 C 4.283872 4.299562 4.838287 4.155298 3.705488 20 H 5.051803 4.791012 5.692371 4.998253 4.439601 21 H 4.833851 4.413478 5.188557 4.680312 4.348573 22 H 4.016988 4.949034 4.688514 3.544488 2.869402 11 12 13 14 15 11 O 0.000000 12 C 1.448769 0.000000 13 H 2.001633 1.095073 0.000000 14 H 2.100611 1.095209 1.815626 0.000000 15 H 2.073322 1.094998 1.814144 1.803272 0.000000 16 C 4.098536 5.080669 5.851420 5.596576 4.812826 17 O 3.875839 4.645295 5.347326 5.309472 4.182590 18 O 4.688560 5.536448 6.457689 5.813649 5.261881 19 C 5.087153 5.582878 6.583674 5.762518 5.098499 20 H 6.045589 6.546404 7.575650 6.620562 6.099288 21 H 5.380478 5.775825 6.709986 6.098087 5.123763 22 H 4.480630 4.800068 5.851580 4.847663 4.342228 16 17 18 19 20 16 C 0.000000 17 O 1.206294 0.000000 18 O 1.379482 2.264891 0.000000 19 C 2.431064 2.723220 1.451065 0.000000 20 H 3.237571 3.711184 2.001478 1.095082 0.000000 21 H 2.593838 2.463099 2.106308 1.094526 1.815705 22 H 2.892058 3.042210 2.068540 1.096911 1.816442 21 22 21 H 0.000000 22 H 1.807287 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3136970 0.6853231 0.5810777 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2466139168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000082 -0.000197 0.000104 Rot= 1.000000 0.000003 -0.000029 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201609923717 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.45D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=5.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.02D-08 NDo= 69 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 0.000282653 0.000476313 0.003405878 2 1 -0.000370283 0.000211192 0.000359928 3 6 0.000733758 -0.002938864 0.003581458 4 1 0.000341417 -0.000546979 0.000347229 5 6 0.007640660 -0.000037445 -0.000824097 6 6 -0.001795565 -0.001223103 0.000349238 7 1 0.000984589 -0.000075732 -0.000445655 8 1 -0.000380825 -0.000013876 -0.000019063 9 6 -0.002589978 -0.000070862 -0.001806136 10 8 -0.004951998 0.000597495 -0.003122674 11 8 -0.004351014 0.000423266 -0.003058826 12 6 -0.001657763 -0.001578495 0.000112011 13 1 -0.000108077 -0.000187780 0.000076549 14 1 -0.000248771 -0.000269458 0.000060221 15 1 0.000037662 -0.000034933 0.000047142 16 6 0.004819840 0.000892068 0.000169586 17 8 0.001719643 0.005576443 0.000697369 18 8 0.002628766 -0.000974090 -0.000210810 19 6 -0.002010998 -0.000195448 0.000211122 20 1 -0.000263773 -0.000195124 -0.000035137 21 1 -0.000246143 -0.000029740 0.000014800 22 1 -0.000213798 0.000195152 0.000089867 ------------------------------------------------------------------- Cartesian Forces: Max 0.007640660 RMS 0.001943861 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 70 Maximum DWI gradient std dev = 0.001864989 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.49249 # 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 1.641774 2.012674 0.042776 2 1 0 2.096232 2.999491 0.006796 3 6 0 0.476276 1.699533 -0.808058 4 1 0 0.586646 1.617473 -1.887092 5 6 0 2.015495 1.037554 0.888498 6 6 0 -0.593729 1.329941 -0.087160 7 1 0 2.784701 1.165402 1.652186 8 1 0 -0.687333 1.598798 0.978696 9 6 0 -1.568179 0.318874 -0.501878 10 8 0 -1.506314 -0.477797 -1.409432 11 8 0 -2.533956 0.270062 0.478635 12 6 0 -3.541843 -0.762900 0.351573 13 1 0 -4.340651 -0.407211 1.010823 14 1 0 -3.875787 -0.848600 -0.687922 15 1 0 -3.114083 -1.707777 0.702642 16 6 0 1.516828 -0.370932 0.782200 17 8 0 0.937559 -1.094618 1.554005 18 8 0 1.941663 -0.805592 -0.455998 19 6 0 1.725959 -2.196015 -0.810513 20 1 0 2.506131 -2.378796 -1.556964 21 1 0 1.835430 -2.843621 0.065017 22 1 0 0.720260 -2.279358 -1.240466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087030 0.000000 3 C 1.476605 2.231174 0.000000 4 H 2.234697 2.788483 1.087764 0.000000 5 C 1.343790 2.152467 2.384474 3.175188 0.000000 6 C 2.341043 3.167351 1.342088 2.171569 2.800973 7 H 2.148104 2.558355 3.415688 4.190740 1.091441 8 H 2.544009 3.264164 2.134625 3.136258 2.761958 9 C 3.670069 4.568628 2.485912 2.872011 3.910546 10 O 4.268701 5.203419 3.005508 2.999799 4.469889 11 O 4.545701 5.395466 3.572179 4.141297 4.631905 12 C 5.888043 6.786924 4.853205 5.265189 5.866339 13 H 6.525516 7.351676 5.563225 6.064282 6.519425 14 H 6.258138 7.138309 5.044588 5.237637 6.383564 15 H 6.074155 7.056200 5.175196 5.608869 5.820993 16 C 2.498788 3.506667 2.810426 3.456025 1.497933 17 O 3.526329 4.527484 3.687737 4.395421 2.480122 18 O 2.877731 3.836239 2.923519 3.123355 2.282610 19 C 4.295143 5.272417 4.091089 4.123075 3.664211 20 H 4.753030 5.615989 4.616702 4.445624 4.229947 21 H 4.860206 5.849220 4.821806 5.027082 3.971658 22 H 4.573558 5.595999 4.009748 3.952375 4.148738 6 7 8 9 10 6 C 0.000000 7 H 3.803444 0.000000 8 H 1.103221 3.563207 0.000000 9 C 1.464172 4.929926 2.146205 0.000000 10 O 2.418497 5.521451 3.268965 1.209200 0.000000 11 O 2.282093 5.519690 2.329295 1.377140 2.275992 12 C 3.641956 6.740557 3.757543 2.407065 2.706621 13 H 4.273487 7.324964 4.167953 3.240689 3.727745 14 H 3.984829 7.341282 4.351277 2.592810 2.504491 15 H 4.025383 6.629665 4.110811 2.819221 2.925514 16 C 2.846612 2.173639 2.962562 3.412031 3.735513 17 O 3.304050 2.920491 3.197772 3.536006 3.890365 18 O 3.335379 3.006655 3.840711 3.685854 3.592358 19 C 4.282120 4.299413 4.840026 4.155871 3.709254 20 H 5.052146 4.789320 5.696406 4.999063 4.442441 21 H 4.831417 4.415031 5.189821 4.680524 4.351825 22 H 4.010451 4.949315 4.684665 3.540236 2.869112 11 12 13 14 15 11 O 0.000000 12 C 1.448790 0.000000 13 H 2.001516 1.095089 0.000000 14 H 2.100660 1.095177 1.815670 0.000000 15 H 2.073301 1.094998 1.814088 1.803343 0.000000 16 C 4.112405 5.092075 5.862050 5.609788 4.820666 17 O 3.882034 4.649830 5.350427 5.315549 4.185282 18 O 4.696993 5.542818 6.463570 5.822231 5.264690 19 C 5.088253 5.581576 6.581856 5.762822 5.094509 20 H 6.046701 6.544587 7.573579 6.620092 6.094497 21 H 5.381231 5.772918 6.706312 6.096313 5.118046 22 H 4.477139 4.795806 5.846884 4.845207 4.336423 16 17 18 19 20 16 C 0.000000 17 O 1.206216 0.000000 18 O 1.379329 2.265364 0.000000 19 C 2.431336 2.724994 1.451029 0.000000 20 H 3.237580 3.713173 2.001429 1.095110 0.000000 21 H 2.594234 2.466226 2.106254 1.094500 1.815688 22 H 2.892712 3.043007 2.068623 1.096920 1.816423 21 22 21 H 0.000000 22 H 1.807286 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3154001 0.6830961 0.5796648 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0930530027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000104 -0.000198 0.000104 Rot= 1.000000 0.000003 -0.000028 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202399502497 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.44D-06 Max=5.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=7.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.62D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.15D-09 Max=2.96D-08 NDo= 69 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 0.000282015 0.000393221 0.003085411 2 1 -0.000339152 0.000186250 0.000320581 3 6 0.000619649 -0.002803587 0.003417453 4 1 0.000297247 -0.000508349 0.000330621 5 6 0.007036854 0.000038254 -0.000786421 6 6 -0.001630414 -0.001284345 0.000502226 7 1 0.000892542 -0.000052031 -0.000405864 8 1 -0.000348582 -0.000031743 -0.000002655 9 6 -0.002444544 -0.000073987 -0.001647298 10 8 -0.004742257 0.000753715 -0.003045514 11 8 -0.004224962 0.000431716 -0.002941941 12 6 -0.001598608 -0.001495490 0.000024053 13 1 -0.000107225 -0.000180788 0.000063818 14 1 -0.000234425 -0.000255289 0.000049722 15 1 0.000034892 -0.000031238 0.000037486 16 6 0.004617367 0.000850150 0.000121958 17 8 0.001898016 0.005296688 0.000705451 18 8 0.002744878 -0.001011686 -0.000143978 19 6 -0.002021483 -0.000195320 0.000238339 20 1 -0.000267979 -0.000197911 -0.000033062 21 1 -0.000250139 -0.000031021 0.000016316 22 1 -0.000213692 0.000202788 0.000093299 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036854 RMS 0.001850877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 70 Maximum DWI gradient std dev = 0.001829189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 5.66967 # 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 1.642253 2.013373 0.048156 2 1 0 2.089198 3.003707 0.013415 3 6 0 0.477324 1.694471 -0.801888 4 1 0 0.592777 1.606662 -1.880277 5 6 0 2.028002 1.037618 0.887103 6 6 0 -0.596622 1.327513 -0.086099 7 1 0 2.803804 1.164506 1.643977 8 1 0 -0.694662 1.597917 0.978908 9 6 0 -1.572583 0.318742 -0.504787 10 8 0 -1.512752 -0.476650 -1.413606 11 8 0 -2.539730 0.270666 0.474636 12 6 0 -3.544754 -0.765590 0.351536 13 1 0 -4.343037 -0.411114 1.012101 14 1 0 -3.880828 -0.854071 -0.687006 15 1 0 -3.113330 -1.708506 0.703392 16 6 0 1.525210 -0.369371 0.782371 17 8 0 0.940293 -1.087482 1.555010 18 8 0 1.945549 -0.807013 -0.456151 19 6 0 1.722214 -2.196375 -0.810040 20 1 0 2.500268 -2.383211 -1.557734 21 1 0 1.829885 -2.844348 0.065411 22 1 0 0.715441 -2.274832 -1.238418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087074 0.000000 3 C 1.476934 2.230909 0.000000 4 H 2.232860 2.788741 1.088100 0.000000 5 C 1.343403 2.152344 2.385111 3.168923 0.000000 6 C 2.345419 3.167516 1.341780 2.170638 2.814216 7 H 2.148586 2.559699 3.416962 4.183839 1.091250 8 H 2.549525 3.264705 2.134036 3.135684 2.781234 9 C 3.675961 4.570143 2.486567 2.870452 3.926621 10 O 4.276800 5.208005 3.008051 2.998538 4.485891 11 O 4.550593 5.395295 3.572023 4.140423 4.650002 12 C 5.892344 6.786997 4.853802 5.265713 5.881666 13 H 6.529244 7.350648 5.564164 6.066262 6.534875 14 H 6.266348 7.142426 5.049926 5.243305 6.400827 15 H 6.074314 7.053178 5.170969 5.603652 5.831659 16 C 2.496045 3.505287 2.804886 3.444391 1.497794 17 O 3.518332 4.520435 3.675402 4.379541 2.478964 18 O 2.881126 3.842228 2.921069 3.111905 2.283373 19 C 4.297077 5.277652 4.085157 4.109030 3.665039 20 H 4.758678 5.626400 4.614228 4.434145 4.231115 21 H 4.861373 5.854032 4.814822 5.012746 3.972919 22 H 4.571974 5.596183 4.000328 3.936118 4.148853 6 7 8 9 10 6 C 0.000000 7 H 3.818721 0.000000 8 H 1.103163 3.587398 0.000000 9 C 1.464725 4.948258 2.146715 0.000000 10 O 2.420036 5.538489 3.270662 1.209207 0.000000 11 O 2.281889 5.542532 2.328124 1.377300 2.275659 12 C 3.641989 6.760167 3.755367 2.408012 2.707073 13 H 4.273698 7.345691 4.165087 3.241767 3.728118 14 H 3.988284 7.361551 4.351916 2.595513 2.505629 15 H 4.021757 6.644649 4.105886 2.818392 2.925919 16 C 2.852337 2.174844 2.972656 3.424411 3.750072 17 O 3.299628 2.924387 3.196301 3.540448 3.899132 18 O 3.340025 3.005665 3.848869 3.694176 3.603569 19 C 4.280055 4.299715 4.841309 4.156281 3.713052 20 H 5.052317 4.788463 5.700132 4.999735 4.445231 21 H 4.828593 4.417159 5.190523 4.680496 4.355078 22 H 4.003278 4.949596 4.680076 3.535519 2.868622 11 12 13 14 15 11 O 0.000000 12 C 1.448811 0.000000 13 H 2.001402 1.095105 0.000000 14 H 2.100712 1.095146 1.815713 0.000000 15 H 2.073275 1.094997 1.814030 1.803419 0.000000 16 C 4.126510 5.103640 5.872890 5.623099 4.828620 17 O 3.888744 4.654847 5.354045 5.322060 4.188410 18 O 4.705898 5.549549 6.469838 5.831138 5.267778 19 C 5.089287 5.580085 6.579864 5.762898 5.090282 20 H 6.047740 6.542499 7.571264 6.619276 6.089367 21 H 5.381850 5.769735 6.702373 6.094224 5.111999 22 H 4.473282 4.791140 5.841787 4.842345 4.330224 16 17 18 19 20 16 C 0.000000 17 O 1.206144 0.000000 18 O 1.379185 2.265827 0.000000 19 C 2.431568 2.726629 1.451014 0.000000 20 H 3.237650 3.715052 2.001399 1.095136 0.000000 21 H 2.594680 2.469181 2.106214 1.094475 1.815670 22 H 2.893111 3.043616 2.068719 1.096930 1.816402 21 22 21 H 0.000000 22 H 1.807292 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3171400 0.6808564 0.5782405 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9400487839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000125 -0.000199 0.000103 Rot= 1.000000 0.000003 -0.000027 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203147505430 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=5.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.63D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.46D-08 Max=2.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.12D-09 Max=2.90D-08 NDo= 69 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 0.000269978 0.000318387 0.002785020 2 1 -0.000312074 0.000164246 0.000284345 3 6 0.000508189 -0.002669720 0.003247232 4 1 0.000256276 -0.000470961 0.000313067 5 6 0.006486588 0.000104239 -0.000757903 6 6 -0.001483566 -0.001331023 0.000630824 7 1 0.000811116 -0.000031032 -0.000371515 8 1 -0.000317328 -0.000048773 0.000012300 9 6 -0.002312627 -0.000070068 -0.001499308 10 8 -0.004530020 0.000897616 -0.002960902 11 8 -0.004094827 0.000430579 -0.002816341 12 6 -0.001545093 -0.001412787 -0.000063535 13 1 -0.000106930 -0.000173580 0.000050936 14 1 -0.000220348 -0.000240717 0.000039002 15 1 0.000030997 -0.000028011 0.000027825 16 6 0.004424574 0.000806175 0.000088832 17 8 0.002055328 0.005006489 0.000711701 18 8 0.002840830 -0.001042168 -0.000073829 19 6 -0.002024318 -0.000188022 0.000268014 20 1 -0.000271146 -0.000199100 -0.000030414 21 1 -0.000253151 -0.000031543 0.000018055 22 1 -0.000212445 0.000209772 0.000096596 ------------------------------------------------------------------- Cartesian Forces: Max 0.006486588 RMS 0.001763177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 70 Maximum DWI gradient std dev = 0.001801302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 5.84684 # 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 1.642727 2.013970 0.053263 2 1 0 2.082358 3.007653 0.019588 3 6 0 0.478214 1.689394 -0.795719 4 1 0 0.598324 1.596118 -1.873474 5 6 0 2.040168 1.037806 0.885679 6 6 0 -0.599400 1.324877 -0.084750 7 1 0 2.822135 1.164014 1.636022 8 1 0 -0.701680 1.596605 0.979453 9 6 0 -1.576981 0.318616 -0.507575 10 8 0 -1.519231 -0.475241 -1.417880 11 8 0 -2.545625 0.271294 0.470608 12 6 0 -3.547724 -0.768265 0.351328 13 1 0 -4.345552 -0.415061 1.013148 14 1 0 -3.885819 -0.859499 -0.686290 15 1 0 -3.112637 -1.709206 0.703960 16 6 0 1.533682 -0.367813 0.782499 17 8 0 0.943392 -1.080386 1.556079 18 8 0 1.949772 -0.808550 -0.456208 19 6 0 1.718267 -2.196735 -0.809481 20 1 0 2.494037 -2.387883 -1.558491 21 1 0 1.823980 -2.845124 0.065872 22 1 0 0.710380 -2.269910 -1.236193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087113 0.000000 3 C 1.477231 2.230653 0.000000 4 H 2.231075 2.788991 1.088431 0.000000 5 C 1.343046 2.152253 2.385659 3.162840 0.000000 6 C 2.349688 3.167720 1.341492 2.169711 2.826918 7 H 2.149082 2.561081 3.418092 4.177154 1.091061 8 H 2.555047 3.265465 2.133540 3.135156 2.799783 9 C 3.681750 4.571606 2.487144 2.868735 3.942354 10 O 4.284672 5.212322 3.010401 2.997020 4.501669 11 O 4.555589 5.395304 3.571861 4.139359 4.667904 12 C 5.896648 6.787152 4.854275 5.265906 5.896776 13 H 6.533074 7.349840 5.565020 6.067893 6.550152 14 H 6.274439 7.146486 5.055058 5.248524 6.417802 15 H 6.074449 7.050184 5.166597 5.598175 5.842132 16 C 2.493304 3.503833 2.799444 3.433091 1.497644 17 O 3.510351 4.513326 3.663198 4.364009 2.477719 18 O 2.884520 3.848034 2.918985 3.101206 2.284264 19 C 4.298845 5.282573 4.079206 4.095374 3.665985 20 H 4.764325 5.636632 4.611892 4.423257 4.232648 21 H 4.862489 5.858660 4.807835 4.998792 3.974414 22 H 4.569857 5.595711 3.990489 3.919803 4.148694 6 7 8 9 10 6 C 0.000000 7 H 3.833254 0.000000 8 H 1.103098 3.610470 0.000000 9 C 1.465266 4.966077 2.147244 0.000000 10 O 2.421517 5.555262 3.272329 1.209215 0.000000 11 O 2.281721 5.564888 2.327123 1.377444 2.275344 12 C 3.641981 6.779325 3.753281 2.408911 2.707535 13 H 4.273923 7.365947 4.162419 3.242818 3.728487 14 H 3.991728 7.381354 4.352687 2.598197 2.506715 15 H 4.017970 6.659253 4.100853 2.817467 2.926401 16 C 2.857859 2.176029 2.982377 3.436815 3.764770 17 O 3.295120 2.928036 3.194533 3.545158 3.908343 18 O 3.344812 3.004905 3.856954 3.702854 3.615230 19 C 4.277682 4.300423 4.842093 4.156537 3.716865 20 H 5.052311 4.788375 5.703500 5.000274 4.447953 21 H 4.825387 4.419827 5.190621 4.680238 4.358317 22 H 3.995476 4.949844 4.674712 3.530349 2.867928 11 12 13 14 15 11 O 0.000000 12 C 1.448832 0.000000 13 H 2.001292 1.095121 0.000000 14 H 2.100768 1.095117 1.815756 0.000000 15 H 2.073243 1.094997 1.813970 1.803498 0.000000 16 C 4.140831 5.115366 5.883946 5.636497 4.836713 17 O 3.895962 4.660361 5.358204 5.329004 4.192003 18 O 4.715257 5.556636 6.476492 5.840348 5.271163 19 C 5.090243 5.578411 6.577708 5.762739 5.085846 20 H 6.048690 6.540141 7.568707 6.618101 6.083920 21 H 5.382316 5.766284 6.698184 6.091820 5.105650 22 H 4.469055 4.786084 5.836304 4.839080 4.323660 16 17 18 19 20 16 C 0.000000 17 O 1.206080 0.000000 18 O 1.379049 2.266273 0.000000 19 C 2.431755 2.728102 1.451019 0.000000 20 H 3.237777 3.716798 2.001386 1.095158 0.000000 21 H 2.595168 2.471933 2.106187 1.094452 1.815654 22 H 2.893254 3.044017 2.068827 1.096939 1.816377 21 22 21 H 0.000000 22 H 1.807305 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3189131 0.6786061 0.5768056 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7875979454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000145 -0.000198 0.000101 Rot= 1.000000 0.000004 -0.000026 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203856841978 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.43D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=5.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.82D-07 Max=7.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.64D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.45D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.09D-09 Max=2.85D-08 NDo= 69 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 0.000249545 0.000251073 0.002504360 2 1 -0.000288348 0.000144769 0.000251057 3 6 0.000400618 -0.002536765 0.003073929 4 1 0.000218437 -0.000434820 0.000294934 5 6 0.005985106 0.000161000 -0.000737766 6 6 -0.001353436 -0.001364076 0.000737468 7 1 0.000739043 -0.000012530 -0.000342091 8 1 -0.000287432 -0.000064648 0.000025807 9 6 -0.002192341 -0.000060902 -0.001361510 10 8 -0.004318185 0.001028594 -0.002870081 11 8 -0.003961438 0.000420529 -0.002684255 12 6 -0.001497467 -0.001330887 -0.000150163 13 1 -0.000107141 -0.000166162 0.000038025 14 1 -0.000206684 -0.000225872 0.000028155 15 1 0.000026043 -0.000025259 0.000018262 16 6 0.004241177 0.000760785 0.000067732 17 8 0.002192944 0.004711007 0.000717062 18 8 0.002917440 -0.001066600 -0.000002367 19 6 -0.002019392 -0.000174976 0.000299114 20 1 -0.000273253 -0.000198849 -0.000027301 21 1 -0.000255155 -0.000031399 0.000019952 22 1 -0.000210079 0.000215987 0.000099677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985106 RMS 0.001680469 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 = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001783308 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.02402 # 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 1.643179 2.014467 0.058089 2 1 0 2.075688 3.011341 0.025313 3 6 0 0.478934 1.684317 -0.789578 4 1 0 0.603273 1.585880 -1.866721 5 6 0 2.052001 1.038114 0.884213 6 6 0 -0.602073 1.322046 -0.083132 7 1 0 2.839754 1.163916 1.628276 8 1 0 -0.708363 1.594850 0.980328 9 6 0 -1.581377 0.318507 -0.510237 10 8 0 -1.525730 -0.473565 -1.422240 11 8 0 -2.551628 0.271934 0.466572 12 6 0 -3.550762 -0.770916 0.350931 13 1 0 -4.348212 -0.419033 1.013936 14 1 0 -3.890749 -0.864850 -0.685798 15 1 0 -3.112041 -1.709881 0.704325 16 6 0 1.542239 -0.366266 0.782603 17 8 0 0.946855 -1.073366 1.557211 18 8 0 1.954325 -0.810200 -0.456158 19 6 0 1.714128 -2.197084 -0.808827 20 1 0 2.487448 -2.392791 -1.559219 21 1 0 1.817724 -2.845938 0.066409 22 1 0 0.705094 -2.264587 -1.233785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087150 0.000000 3 C 1.477499 2.230396 0.000000 4 H 2.229346 2.789218 1.088756 0.000000 5 C 1.342715 2.152184 2.386147 3.156977 0.000000 6 C 2.353836 3.167946 1.341223 2.168792 2.839099 7 H 2.149586 2.562474 3.419109 4.170721 1.090876 8 H 2.560537 3.266410 2.133130 3.134670 2.817588 9 C 3.687416 4.572997 2.487640 2.866877 3.957748 10 O 4.292279 5.216339 3.012539 2.995252 4.517197 11 O 4.560667 5.395471 3.571700 4.138129 4.685601 12 C 5.900944 6.787374 4.854624 5.265784 5.911679 13 H 6.536997 7.349240 5.565795 6.069190 6.565275 14 H 6.282371 7.150448 5.059955 5.253275 6.434477 15 H 6.074579 7.047236 5.162114 5.592485 5.852450 16 C 2.490582 3.502326 2.794147 3.422200 1.497486 17 O 3.502421 4.506198 3.651189 4.348903 2.476414 18 O 2.887907 3.853663 2.917287 3.091316 2.285257 19 C 4.300435 5.287174 4.073248 4.082151 3.667022 20 H 4.769947 5.646674 4.609694 4.412992 4.234511 21 H 4.863545 5.863101 4.800862 4.985268 3.976123 22 H 4.567193 5.594576 3.980240 3.903470 4.148242 6 7 8 9 10 6 C 0.000000 7 H 3.847090 0.000000 8 H 1.103026 3.632448 0.000000 9 C 1.465792 4.983409 2.147788 0.000000 10 O 2.422926 5.571754 3.273952 1.209224 0.000000 11 O 2.281595 5.586787 2.326301 1.377574 2.275049 12 C 3.641932 6.798080 3.751297 2.409757 2.708008 13 H 4.274163 7.385797 4.159971 3.243831 3.728850 14 H 3.995136 7.400710 4.353583 2.600837 2.507741 15 H 4.014052 6.673549 4.095741 2.816460 2.926967 16 C 2.863209 2.177191 2.991702 3.449251 3.779588 17 O 3.290578 2.931476 3.192479 3.550156 3.917980 18 O 3.349745 3.004327 3.864927 3.711886 3.627316 19 C 4.275008 4.301490 4.842345 4.156646 3.720682 20 H 5.052126 4.788988 5.706469 5.000684 4.450594 21 H 4.821811 4.422997 5.190083 4.679756 4.361526 22 H 3.987057 4.950030 4.668556 3.524748 2.867029 11 12 13 14 15 11 O 0.000000 12 C 1.448855 0.000000 13 H 2.001189 1.095136 0.000000 14 H 2.100829 1.095089 1.815797 0.000000 15 H 2.073205 1.094997 1.813908 1.803581 0.000000 16 C 4.155349 5.127255 5.895228 5.649969 4.844972 17 O 3.903678 4.666385 5.362931 5.336382 4.196093 18 O 4.725046 5.564074 6.483529 5.849838 5.274866 19 C 5.091107 5.576564 6.575400 5.762346 5.081231 20 H 6.049535 6.537517 7.565916 6.616560 6.078181 21 H 5.382610 5.762578 6.693761 6.089103 5.099034 22 H 4.464459 4.780658 5.830456 4.835424 4.316769 16 17 18 19 20 16 C 0.000000 17 O 1.206023 0.000000 18 O 1.378920 2.266695 0.000000 19 C 2.431890 2.729393 1.451040 0.000000 20 H 3.237955 3.718393 2.001389 1.095177 0.000000 21 H 2.595689 2.474452 2.106173 1.094432 1.815638 22 H 2.893140 3.044194 2.068943 1.096949 1.816350 21 22 21 H 0.000000 22 H 1.807324 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3207158 0.6763470 0.5753604 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6356463469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000165 -0.000196 0.000097 Rot= 1.000000 0.000004 -0.000025 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204530193592 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.42D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=7.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.44D-08 Max=2.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=2.81D-08 NDo= 69 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 0.000223363 0.000190648 0.002242960 2 1 -0.000267359 0.000127475 0.000220537 3 6 0.000297918 -0.002404588 0.002900312 4 1 0.000183630 -0.000399957 0.000276552 5 6 0.005527824 0.000209150 -0.000724969 6 6 -0.001238456 -0.001384653 0.000824571 7 1 0.000675154 0.000003665 -0.000317029 8 1 -0.000259151 -0.000079160 0.000037892 9 6 -0.002082050 -0.000048031 -0.001233341 10 8 -0.004109178 0.001146320 -0.002774270 11 8 -0.003825550 0.000402393 -0.002547669 12 6 -0.001455755 -0.001250178 -0.000235296 13 1 -0.000107802 -0.000158543 0.000025191 14 1 -0.000193538 -0.000210870 0.000017269 15 1 0.000020116 -0.000022973 0.000008881 16 6 0.004066648 0.000714639 0.000056237 17 8 0.002312371 0.004414903 0.000722358 18 8 0.002975557 -0.001085944 0.000068532 19 6 -0.002006681 -0.000157605 0.000330697 20 1 -0.000274295 -0.000197327 -0.000023822 21 1 -0.000256142 -0.000030685 0.000021941 22 1 -0.000206625 0.000221322 0.000102465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527824 RMS 0.001602503 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 = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001777010 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.20119 # 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 1.643594 2.014867 0.062623 2 1 0 2.069170 3.014783 0.030587 3 6 0 0.479473 1.679258 -0.783489 4 1 0 0.607619 1.575990 -1.860055 5 6 0 2.063511 1.038536 0.882691 6 6 0 -0.604649 1.319036 -0.081261 7 1 0 2.856719 1.164198 1.620691 8 1 0 -0.714689 1.592648 0.981530 9 6 0 -1.585776 0.318423 -0.512770 10 8 0 -1.532234 -0.471622 -1.426670 11 8 0 -2.557723 0.272572 0.462550 12 6 0 -3.553875 -0.773533 0.350331 13 1 0 -4.351032 -0.423015 1.014435 14 1 0 -3.895603 -0.870095 -0.685556 15 1 0 -3.111578 -1.710537 0.704471 16 6 0 1.550875 -0.364739 0.782697 17 8 0 0.950679 -1.066457 1.558411 18 8 0 1.959197 -0.811962 -0.455990 19 6 0 1.709809 -2.197411 -0.808069 20 1 0 2.480517 -2.397909 -1.559905 21 1 0 1.811128 -2.846778 0.067031 22 1 0 0.699608 -2.258865 -1.231194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087187 0.000000 3 C 1.477740 2.230130 0.000000 4 H 2.227677 2.789405 1.089072 0.000000 5 C 1.342410 2.152131 2.386600 3.151370 0.000000 6 C 2.357854 3.168181 1.340972 2.167885 2.850782 7 H 2.150090 2.563851 3.420040 4.164567 1.090695 8 H 2.565961 3.267512 2.132796 3.134227 2.834643 9 C 3.692943 4.574300 2.488055 2.864896 3.972804 10 O 4.299593 5.220032 3.014454 2.993244 4.532450 11 O 4.565807 5.395781 3.571546 4.136759 4.703086 12 C 5.905221 6.787651 4.854857 5.265367 5.926384 13 H 6.541005 7.348837 5.566495 6.070167 6.580262 14 H 6.290109 7.154275 5.064591 5.257546 6.450838 15 H 6.074722 7.044353 5.157556 5.586633 5.862653 16 C 2.487896 3.500782 2.789044 3.411788 1.497322 17 O 3.494577 4.499088 3.639435 4.334296 2.475073 18 O 2.891285 3.859123 2.915993 3.082284 2.286327 19 C 4.301833 5.291451 4.067295 4.069404 3.668123 20 H 4.775524 5.656511 4.607634 4.403375 4.236665 21 H 4.864532 5.867352 4.793922 4.972220 3.978022 22 H 4.563974 5.592778 3.969599 3.887164 4.147481 6 7 8 9 10 6 C 0.000000 7 H 3.860270 0.000000 8 H 1.102949 3.653362 0.000000 9 C 1.466301 5.000276 2.148342 0.000000 10 O 2.424252 5.587954 3.275517 1.209235 0.000000 11 O 2.281516 5.608250 2.325664 1.377691 2.274775 12 C 3.641848 6.816476 3.749427 2.410545 2.708489 13 H 4.274421 7.405300 4.157760 3.244800 3.729205 14 H 3.998481 7.419635 4.354594 2.603408 2.508693 15 H 4.010035 6.687610 4.090582 2.815391 2.927626 16 C 2.868415 2.178328 3.000613 3.461723 3.794508 17 O 3.286054 2.934738 3.190154 3.555459 3.928027 18 O 3.354830 3.003891 3.872761 3.721267 3.639800 19 C 4.272045 4.302871 4.842045 4.156621 3.724494 20 H 5.051765 4.790233 5.709009 5.000969 4.453146 21 H 4.817881 4.426630 5.188888 4.679062 4.364697 22 H 3.978041 4.950126 4.661602 3.518739 2.865932 11 12 13 14 15 11 O 0.000000 12 C 1.448878 0.000000 13 H 2.001094 1.095151 0.000000 14 H 2.100894 1.095063 1.815836 0.000000 15 H 2.073162 1.094997 1.813845 1.803666 0.000000 16 C 4.170040 5.139312 5.906742 5.663504 4.853427 17 O 3.911879 4.672930 5.368246 5.344193 4.200713 18 O 4.735240 5.571857 6.490949 5.859587 5.278907 19 C 5.091868 5.574557 6.572959 5.761721 5.076474 20 H 6.050261 6.534638 7.562903 6.614652 6.072183 21 H 5.382717 5.758634 6.689127 6.086086 5.092191 22 H 4.459501 4.774888 5.824273 4.831394 4.309594 16 17 18 19 20 16 C 0.000000 17 O 1.205975 0.000000 18 O 1.378798 2.267088 0.000000 19 C 2.431971 2.730488 1.451076 0.000000 20 H 3.238179 3.719821 2.001407 1.095193 0.000000 21 H 2.596233 2.476718 2.106170 1.094414 1.815623 22 H 2.892772 3.044138 2.069066 1.096959 1.816321 21 22 21 H 0.000000 22 H 1.807348 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3225442 0.6740802 0.5739052 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4840980714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000184 -0.000192 0.000092 Rot= 1.000000 0.000004 -0.000024 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205170037447 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=7.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.43D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=2.81D-08 NDo= 69 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 0.000193677 0.000136593 0.002000260 2 1 -0.000248589 0.000112081 0.000192607 3 6 0.000200838 -0.002273371 0.002728740 4 1 0.000151733 -0.000366430 0.000258210 5 6 0.005110453 0.000249354 -0.000718350 6 6 -0.001137058 -0.001394037 0.000894457 7 1 0.000618391 0.000017735 -0.000295758 8 1 -0.000232658 -0.000092202 0.000048596 9 6 -0.001980360 -0.000032744 -0.001114251 10 8 -0.003904983 0.001250713 -0.002674688 11 8 -0.003687864 0.000377111 -0.002408353 12 6 -0.001419805 -0.001170937 -0.000318454 13 1 -0.000108852 -0.000150746 0.000012530 14 1 -0.000180991 -0.000195816 0.000006430 15 1 0.000013325 -0.000021136 -0.000000244 16 6 0.003900364 0.000668393 0.000052088 17 8 0.002415131 0.004122248 0.000728258 18 8 0.003015999 -0.001101030 0.000137192 19 6 -0.001986246 -0.000137265 0.000361930 20 1 -0.000274264 -0.000194700 -0.000020069 21 1 -0.000256109 -0.000029490 0.000023975 22 1 -0.000202132 0.000225675 0.000104893 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110453 RMS 0.001529047 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 = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001783803 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.37837 # 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 1.643961 2.015170 0.066860 2 1 0 2.062790 3.017989 0.035410 3 6 0 0.479825 1.674237 -0.777476 4 1 0 0.611356 1.566483 -1.853505 5 6 0 2.074704 1.039064 0.881100 6 6 0 -0.607137 1.315864 -0.079152 7 1 0 2.873080 1.164847 1.613224 8 1 0 -0.720648 1.589998 0.983052 9 6 0 -1.590177 0.318372 -0.515172 10 8 0 -1.538729 -0.469414 -1.431155 11 8 0 -2.563895 0.273193 0.458560 12 6 0 -3.557072 -0.776106 0.349514 13 1 0 -4.354028 -0.426988 1.014618 14 1 0 -3.900373 -0.875200 -0.685588 15 1 0 -3.111285 -1.711179 0.704379 16 6 0 1.559584 -0.363240 0.782795 17 8 0 0.954863 -1.059686 1.559683 18 8 0 1.964373 -0.813835 -0.455699 19 6 0 1.705324 -2.197707 -0.807202 20 1 0 2.473262 -2.403215 -1.560537 21 1 0 1.804210 -2.847632 0.067743 22 1 0 0.693946 -2.252751 -1.228421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087223 0.000000 3 C 1.477955 2.229850 0.000000 4 H 2.226072 2.789539 1.089381 0.000000 5 C 1.342128 2.152087 2.387039 3.146048 0.000000 6 C 2.361735 3.168417 1.340736 2.166994 2.861988 7 H 2.150587 2.565191 3.420905 4.158716 1.090519 8 H 2.571294 3.268748 2.132531 3.133823 2.850950 9 C 3.698315 4.575505 2.488389 2.862808 3.987521 10 O 4.306590 5.223383 3.016139 2.991007 4.547409 11 O 4.570991 5.396218 3.571405 4.135271 4.720349 12 C 5.909472 6.787980 4.854979 5.264675 5.940903 13 H 6.545094 7.348624 5.567125 6.070840 6.595130 14 H 6.297623 7.157938 5.068946 5.261326 6.466875 15 H 6.074905 7.041563 5.152961 5.580672 5.872781 16 C 2.485260 3.499216 2.784176 3.401918 1.497154 17 O 3.486848 4.492031 3.627989 4.320256 2.473716 18 O 2.894651 3.864421 2.915120 3.074155 2.287453 19 C 4.303031 5.295400 4.061364 4.057171 3.669263 20 H 4.781035 5.666127 4.605713 4.394432 4.239071 21 H 4.865442 5.871407 4.787033 4.959688 3.980091 22 H 4.560201 5.590322 3.958590 3.870930 4.146398 6 7 8 9 10 6 C 0.000000 7 H 3.872836 0.000000 8 H 1.102866 3.673248 0.000000 9 C 1.466789 5.016698 2.148904 0.000000 10 O 2.425488 5.603848 3.277016 1.209248 0.000000 11 O 2.281490 5.629298 2.325216 1.377795 2.274523 12 C 3.641731 6.834554 3.747682 2.411273 2.708976 13 H 4.274700 7.424511 4.155801 3.245719 3.729547 14 H 4.001741 7.438145 4.355711 2.605890 2.509562 15 H 4.005954 6.701504 4.085410 2.814276 2.928382 16 C 2.873504 2.179435 3.009103 3.474235 3.809513 17 O 3.281595 2.937851 3.187580 3.561081 3.938468 18 O 3.360070 3.003561 3.880433 3.730987 3.652652 19 C 4.268807 4.304519 4.841184 4.156472 3.728296 20 H 5.051229 4.792044 5.711100 5.001137 4.455603 21 H 4.813613 4.430687 5.187028 4.678166 4.367821 22 H 3.968457 4.950106 4.653860 3.512352 2.864651 11 12 13 14 15 11 O 0.000000 12 C 1.448903 0.000000 13 H 2.001008 1.095165 0.000000 14 H 2.100966 1.095039 1.815874 0.000000 15 H 2.073113 1.094996 1.813782 1.803754 0.000000 16 C 4.184884 5.151539 5.918497 5.677093 4.862109 17 O 3.920548 4.680010 5.374173 5.352439 4.205895 18 O 4.745810 5.579978 6.498745 5.869571 5.283306 19 C 5.092517 5.572410 6.570405 5.760873 5.071618 20 H 6.050857 6.531517 7.559682 6.612382 6.065965 21 H 5.382623 5.754473 6.684309 6.082784 5.085167 22 H 4.454192 4.768806 5.817790 4.827016 4.302185 16 17 18 19 20 16 C 0.000000 17 O 1.205934 0.000000 18 O 1.378680 2.267447 0.000000 19 C 2.431995 2.731378 1.451124 0.000000 20 H 3.238443 3.721072 2.001440 1.095206 0.000000 21 H 2.596795 2.478714 2.106175 1.094400 1.815608 22 H 2.892156 3.043847 2.069194 1.096969 1.816290 21 22 21 H 0.000000 22 H 1.807377 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3243943 0.6718071 0.5724404 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3328267348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000203 -0.000188 0.000086 Rot= 1.000000 0.000004 -0.000023 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205778666371 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=4.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=7.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.42D-08 Max=2.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.81D-08 NDo= 69 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 0.000162302 0.000088475 0.001775648 2 1 -0.000231624 0.000098357 0.000167095 3 6 0.000109922 -0.002143526 0.002561155 4 1 0.000122611 -0.000334311 0.000240155 5 6 0.004729069 0.000282331 -0.000716728 6 6 -0.001047699 -0.001393612 0.000949328 7 1 0.000567814 0.000029855 -0.000277730 8 1 -0.000208040 -0.000103743 0.000057974 9 6 -0.001886082 -0.000016140 -0.001003770 10 8 -0.003707173 0.001341966 -0.002572467 11 8 -0.003549046 0.000345699 -0.002267840 12 6 -0.001389329 -0.001093373 -0.000399207 13 1 -0.000110230 -0.000142793 0.000000122 14 1 -0.000169095 -0.000180799 -0.000004284 15 1 0.000005788 -0.000019717 -0.000009056 16 6 0.003741656 0.000622637 0.000053300 17 8 0.002502715 0.003836496 0.000735238 18 8 0.003039569 -0.001112520 0.000202153 19 6 -0.001958240 -0.000115205 0.000392121 20 1 -0.000273161 -0.000191132 -0.000016120 21 1 -0.000255065 -0.000027902 0.000026010 22 1 -0.000196661 0.000228957 0.000106902 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729069 RMS 0.001459883 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 = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001804972 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.55555 # 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 1.644272 2.015379 0.070797 2 1 0 2.056541 3.020968 0.039784 3 6 0 0.479983 1.669271 -0.771555 4 1 0 0.614486 1.557394 -1.847099 5 6 0 2.085589 1.039691 0.879426 6 6 0 -0.609547 1.312546 -0.076824 7 1 0 2.888883 1.165846 1.605833 8 1 0 -0.726231 1.586908 0.984888 9 6 0 -1.594583 0.318360 -0.517438 10 8 0 -1.545201 -0.466944 -1.435683 11 8 0 -2.570128 0.273785 0.454622 12 6 0 -3.560363 -0.778624 0.348465 13 1 0 -4.357216 -0.430932 1.014462 14 1 0 -3.905052 -0.880136 -0.685917 15 1 0 -3.111203 -1.711813 0.704034 16 6 0 1.568357 -0.361776 0.782907 17 8 0 0.959402 -1.053077 1.561030 18 8 0 1.969838 -0.815817 -0.455281 19 6 0 1.700690 -2.197966 -0.806220 20 1 0 2.465707 -2.408685 -1.561100 21 1 0 1.796989 -2.848489 0.068554 22 1 0 0.688137 -2.246257 -1.225468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087261 0.000000 3 C 1.478146 2.229550 0.000000 4 H 2.224530 2.789606 1.089680 0.000000 5 C 1.341868 2.152046 2.387484 3.141035 0.000000 6 C 2.365474 3.168648 1.340515 2.166122 2.872738 7 H 2.151070 2.566473 3.421726 4.153184 1.090350 8 H 2.576516 3.270103 2.132329 3.133456 2.866514 9 C 3.703522 4.576603 2.488646 2.860627 4.001901 10 O 4.313252 5.226383 3.017590 2.988554 4.562052 11 O 4.576203 5.396774 3.571284 4.133683 4.737380 12 C 5.913694 6.788358 4.855000 5.263729 5.955247 13 H 6.549260 7.348598 5.567693 6.071227 6.609895 14 H 6.304888 7.161413 5.073000 5.264610 6.482578 15 H 6.075154 7.038894 5.148370 5.574653 5.882873 16 C 2.482687 3.497644 2.779579 3.392642 1.496982 17 O 3.479263 4.485059 3.616901 4.306840 2.472359 18 O 2.898004 3.869565 2.914680 3.066964 2.288614 19 C 4.304023 5.299021 4.055471 4.045490 3.670419 20 H 4.786458 5.675507 4.603933 4.386182 4.241693 21 H 4.866266 5.875264 4.780213 4.947711 3.982305 22 H 4.555879 5.587222 3.947242 3.854816 4.144986 6 7 8 9 10 6 C 0.000000 7 H 3.884826 0.000000 8 H 1.102779 3.692143 0.000000 9 C 1.467256 5.032691 2.149472 0.000000 10 O 2.426629 5.619424 3.278441 1.209262 0.000000 11 O 2.281521 5.649943 2.324957 1.377888 2.274292 12 C 3.641590 6.852351 3.746075 2.411940 2.709466 13 H 4.275002 7.443479 4.154107 3.246583 3.729870 14 H 4.004896 7.456253 4.356924 2.608264 2.510333 15 H 4.001846 6.715296 4.080261 2.813136 2.929241 16 C 2.878499 2.180510 3.017168 3.486786 3.824585 17 O 3.277246 2.940837 3.184780 3.567031 3.949289 18 O 3.365469 3.003302 3.887925 3.741031 3.665842 19 C 4.265314 4.306394 4.839760 4.156213 3.732086 20 H 5.050526 4.794352 5.712730 5.001195 4.457967 21 H 4.809029 4.435126 5.184501 4.677080 4.370895 22 H 3.958338 4.949949 4.645348 3.505620 2.863205 11 12 13 14 15 11 O 0.000000 12 C 1.448930 0.000000 13 H 2.000933 1.095178 0.000000 14 H 2.101043 1.095016 1.815908 0.000000 15 H 2.073058 1.094996 1.813718 1.803842 0.000000 16 C 4.199853 5.163940 5.930500 5.690725 4.871048 17 O 3.929667 4.687635 5.380728 5.361119 4.211675 18 O 4.756726 5.588427 6.506911 5.879766 5.288081 19 C 5.093050 5.570144 6.567763 5.759816 5.066707 20 H 6.051314 6.528174 7.556276 6.609763 6.059570 21 H 5.382318 5.750123 6.679339 6.079219 5.078013 22 H 4.448550 4.762454 5.811048 4.822321 4.294600 16 17 18 19 20 16 C 0.000000 17 O 1.205902 0.000000 18 O 1.378568 2.267771 0.000000 19 C 2.431960 2.732060 1.451183 0.000000 20 H 3.238741 3.722139 2.001487 1.095216 0.000000 21 H 2.597367 2.480431 2.106190 1.094388 1.815595 22 H 2.891302 3.043326 2.069324 1.096979 1.816256 21 22 21 H 0.000000 22 H 1.807410 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3262619 0.6695284 0.5709659 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1816853452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000221 -0.000183 0.000078 Rot= 1.000000 0.000004 -0.000022 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206358204753 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.40D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.93D-07 Max=7.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.41D-08 Max=2.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.80D-08 NDo= 69 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 0.000130649 0.000045928 0.001568460 2 1 -0.000216136 0.000086111 0.000143841 3 6 0.000025551 -0.002015629 0.002399091 4 1 0.000096129 -0.000303674 0.000222596 5 6 0.004380134 0.000308810 -0.000718968 6 6 -0.000968911 -0.001384820 0.000991224 7 1 0.000522602 0.000040190 -0.000262438 8 1 -0.000185328 -0.000113809 0.000066094 9 6 -0.001798209 0.000000912 -0.000901390 10 8 -0.003516952 0.001420459 -0.002468713 11 8 -0.003409730 0.000309200 -0.002127475 12 6 -0.001363927 -0.001017619 -0.000477176 13 1 -0.000111874 -0.000134713 -0.000011961 14 1 -0.000157879 -0.000165898 -0.000014798 15 1 -0.000002368 -0.000018680 -0.000017508 16 6 0.003589907 0.000577903 0.000058147 17 8 0.002576513 0.003560447 0.000743602 18 8 0.003047037 -0.001120893 0.000262220 19 6 -0.001922898 -0.000092541 0.000420729 20 1 -0.000270990 -0.000186776 -0.000012043 21 1 -0.000253027 -0.000026003 0.000028018 22 1 -0.000190292 0.000231096 0.000108449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380134 RMS 0.001394797 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 = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001840965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.73273 # 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 1.644520 2.015498 0.074430 2 1 0 2.050419 3.023729 0.043713 3 6 0 0.479944 1.664377 -0.765742 4 1 0 0.617012 1.548752 -1.840860 5 6 0 2.096173 1.040410 0.877661 6 6 0 -0.611886 1.309097 -0.074291 7 1 0 2.904168 1.167175 1.598483 8 1 0 -0.731439 1.583386 0.987026 9 6 0 -1.598992 0.318390 -0.519567 10 8 0 -1.551642 -0.464217 -1.440238 11 8 0 -2.576405 0.274332 0.450754 12 6 0 -3.563757 -0.781079 0.347174 13 1 0 -4.360611 -0.434827 1.013941 14 1 0 -3.909632 -0.884871 -0.686564 15 1 0 -3.111370 -1.712447 0.703423 16 6 0 1.577189 -0.360353 0.783042 17 8 0 0.964292 -1.046651 1.562459 18 8 0 1.975571 -0.817907 -0.454734 19 6 0 1.695926 -2.198182 -0.805120 20 1 0 2.457877 -2.414293 -1.561584 21 1 0 1.789489 -2.849338 0.069469 22 1 0 0.682213 -2.239401 -1.222342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087302 0.000000 3 C 1.478314 2.229225 0.000000 4 H 2.223052 2.789593 1.089971 0.000000 5 C 1.341629 2.152003 2.387949 3.136349 0.000000 6 C 2.369070 3.168873 1.340307 2.165270 2.883052 7 H 2.151535 2.567682 3.422518 4.147983 1.090188 8 H 2.581614 3.271568 2.132182 3.133123 2.881349 9 C 3.708555 4.577591 2.488826 2.858370 4.015943 10 O 4.319567 5.229026 3.018808 2.985900 4.576364 11 O 4.581429 5.397441 3.571184 4.132016 4.754168 12 C 5.917887 6.788787 4.854931 5.262550 5.969426 13 H 6.553501 7.348759 5.568205 6.071343 6.624572 14 H 6.311882 7.164681 5.076742 5.267392 6.497938 15 H 6.075500 7.036380 5.143824 5.568629 5.892969 16 C 2.480188 3.496078 2.775285 3.384004 1.496808 17 O 3.471844 4.478198 3.606215 4.294101 2.471018 18 O 2.901344 3.874560 2.914680 3.060735 2.289796 19 C 4.304805 5.302314 4.049633 4.034392 3.671570 20 H 4.791778 5.684635 4.602296 4.378641 4.244493 21 H 4.866999 5.878917 4.773480 4.936320 3.984642 22 H 4.551024 5.583495 3.935592 3.838869 4.143242 6 7 8 9 10 6 C 0.000000 7 H 3.896274 0.000000 8 H 1.102688 3.710087 0.000000 9 C 1.467701 5.048269 2.150043 0.000000 10 O 2.427672 5.634670 3.279790 1.209277 0.000000 11 O 2.281610 5.670197 2.324889 1.377970 2.274081 12 C 3.641429 6.869900 3.744614 2.412546 2.709954 13 H 4.275331 7.462246 4.152686 3.247387 3.730170 14 H 4.007929 7.473968 4.358223 2.610514 2.510994 15 H 3.997747 6.729045 4.075171 2.811991 2.930207 16 C 2.883423 2.181550 3.024812 3.499372 3.839706 17 O 3.273048 2.943713 3.181780 3.573318 3.960473 18 O 3.371026 3.003089 3.895225 3.751382 3.679339 19 C 4.261586 4.308455 4.837782 4.155858 3.735867 20 H 5.049665 4.797094 5.713894 5.001154 4.460242 21 H 4.804149 4.439907 5.181315 4.675817 4.373919 22 H 3.947728 4.949636 4.636100 3.498583 2.861619 11 12 13 14 15 11 O 0.000000 12 C 1.448960 0.000000 13 H 2.000869 1.095191 0.000000 14 H 2.101127 1.094996 1.815940 0.000000 15 H 2.072998 1.094995 1.813653 1.803931 0.000000 16 C 4.214924 5.176516 5.942754 5.704389 4.880274 17 O 3.939216 4.695815 5.387931 5.370234 4.218086 18 O 4.767953 5.597193 6.515440 5.890147 5.293250 19 C 5.093462 5.567785 6.565062 5.758569 5.061791 20 H 6.051628 6.524632 7.552708 6.606812 6.053045 21 H 5.381796 5.745613 6.674251 6.075417 5.070783 22 H 4.442601 4.755876 5.804096 4.817349 4.286902 16 17 18 19 20 16 C 0.000000 17 O 1.205877 0.000000 18 O 1.378461 2.268056 0.000000 19 C 2.431866 2.732534 1.451251 0.000000 20 H 3.239067 3.723021 2.001545 1.095222 0.000000 21 H 2.597943 2.481864 2.106212 1.094379 1.815583 22 H 2.890220 3.042588 2.069454 1.096990 1.816220 21 22 21 H 0.000000 22 H 1.807446 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3281429 0.6672450 0.5694821 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0305167487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000238 -0.000176 0.000069 Rot= 1.000000 0.000004 -0.000020 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206910620894 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=7.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.40D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.78D-08 NDo= 69 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 0.000099764 0.000008614 0.001378004 2 1 -0.000201884 0.000075195 0.000122698 3 6 -0.000052054 -0.001890348 0.002243714 4 1 0.000072141 -0.000274591 0.000205698 5 6 0.004060506 0.000329504 -0.000724033 6 6 -0.000899269 -0.001369083 0.001022006 7 1 0.000482045 0.000048902 -0.000249428 8 1 -0.000164493 -0.000122464 0.000073030 9 6 -0.001715890 0.000017657 -0.000806684 10 8 -0.003335202 0.001486797 -0.002364408 11 8 -0.003270532 0.000268657 -0.001988399 12 6 -0.001343137 -0.000943769 -0.000552026 13 1 -0.000113722 -0.000126538 -0.000023657 14 1 -0.000147357 -0.000151183 -0.000025042 15 1 -0.000011013 -0.000017982 -0.000025569 16 6 0.003444537 0.000534628 0.000065239 17 8 0.002637819 0.003296300 0.000753459 18 8 0.003039172 -0.001126459 0.000316447 19 6 -0.001880531 -0.000070230 0.000447359 20 1 -0.000267764 -0.000181778 -0.000007893 21 1 -0.000250023 -0.000023866 0.000029982 22 1 -0.000183111 0.000232036 0.000109501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060506 RMS 0.001333570 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.001891466 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.90990 # 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 1.644702 2.015531 0.077759 2 1 0 2.044422 3.026280 0.047202 3 6 0 0.479707 1.659573 -0.760049 4 1 0 0.618942 1.540582 -1.834806 5 6 0 2.106462 1.041214 0.875793 6 6 0 -0.614163 1.305533 -0.071569 7 1 0 2.918969 1.168817 1.591141 8 1 0 -0.736272 1.579445 0.989456 9 6 0 -1.603403 0.318466 -0.521558 10 8 0 -1.558042 -0.461242 -1.444808 11 8 0 -2.582711 0.274822 0.446972 12 6 0 -3.567265 -0.783460 0.345628 13 1 0 -4.364227 -0.438652 1.013035 14 1 0 -3.914110 -0.889376 -0.687550 15 1 0 -3.111823 -1.713085 0.702533 16 6 0 1.586068 -0.358974 0.783206 17 8 0 0.969527 -1.040423 1.563977 18 8 0 1.981549 -0.820103 -0.454059 19 6 0 1.691054 -2.198352 -0.803899 20 1 0 2.449806 -2.420016 -1.561975 21 1 0 1.781738 -2.850169 0.070494 22 1 0 0.676209 -2.232210 -1.219053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087347 0.000000 3 C 1.478459 2.228873 0.000000 4 H 2.221637 2.789489 1.090252 0.000000 5 C 1.341408 2.151953 2.388447 3.132002 0.000000 6 C 2.372523 3.169093 1.340111 2.164440 2.892950 7 H 2.151978 2.568803 3.423293 4.143121 1.090034 8 H 2.586580 3.273138 2.132086 3.132822 2.895470 9 C 3.713407 4.578468 2.488934 2.856047 4.029646 10 O 4.325527 5.231314 3.019797 2.983061 4.590332 11 O 4.586655 5.398212 3.571111 4.130283 4.770701 12 C 5.922052 6.789272 4.854782 5.261159 5.983451 13 H 6.557818 7.349106 5.568668 6.071205 6.639175 14 H 6.318589 7.167728 5.080160 5.269672 6.512949 15 H 6.075973 7.034053 5.139364 5.562648 5.903108 16 C 2.477775 3.494529 2.771318 3.376038 1.496632 17 O 3.464615 4.471473 3.595969 4.282081 2.469702 18 O 2.904672 3.879417 2.915125 3.055486 2.290985 19 C 4.305379 5.305283 4.043869 4.023906 3.672699 20 H 4.796978 5.693499 4.600807 4.371823 4.247436 21 H 4.867635 5.882363 4.766850 4.925541 3.987080 22 H 4.545658 5.579169 3.923681 3.823138 4.141172 6 7 8 9 10 6 C 0.000000 7 H 3.907214 0.000000 8 H 1.102594 3.727121 0.000000 9 C 1.468123 5.063442 2.150616 0.000000 10 O 2.428618 5.649576 3.281059 1.209294 0.000000 11 O 2.281761 5.690065 2.325009 1.378042 2.273889 12 C 3.641258 6.887229 3.743308 2.413091 2.710436 13 H 4.275690 7.480849 4.151545 3.248130 3.730439 14 H 4.010824 7.491299 4.359596 2.612624 2.511532 15 H 3.993695 6.742807 4.070175 2.810860 2.931283 16 C 2.888294 2.182552 3.032041 3.511988 3.854858 17 O 3.269035 2.946490 3.178605 3.579945 3.972007 18 O 3.376736 3.002899 3.902322 3.762018 3.693111 19 C 4.257645 4.310663 4.835264 4.155423 3.739644 20 H 5.048656 4.800206 5.714593 5.001025 4.462439 21 H 4.798998 4.444986 5.177484 4.674394 4.376898 22 H 3.936674 4.949156 4.626156 3.491286 2.859924 11 12 13 14 15 11 O 0.000000 12 C 1.448992 0.000000 13 H 2.000817 1.095204 0.000000 14 H 2.101219 1.094978 1.815970 0.000000 15 H 2.072932 1.094994 1.813589 1.804021 0.000000 16 C 4.230067 5.189268 5.955265 5.718077 4.889817 17 O 3.949172 4.704560 5.395794 5.379786 4.225160 18 O 4.779455 5.606263 6.524319 5.900687 5.298827 19 C 5.093755 5.565362 6.562333 5.757153 5.056921 20 H 6.051797 6.520921 7.549008 6.603552 6.046443 21 H 5.381052 5.740978 6.669084 6.071410 5.063534 22 H 4.436373 4.749124 5.796987 4.812143 4.279155 16 17 18 19 20 16 C 0.000000 17 O 1.205860 0.000000 18 O 1.378357 2.268303 0.000000 19 C 2.431714 2.732807 1.451326 0.000000 20 H 3.239415 3.723718 2.001615 1.095226 0.000000 21 H 2.598518 2.483014 2.106240 1.094372 1.815572 22 H 2.888926 3.041652 2.069583 1.097001 1.816181 21 22 21 H 0.000000 22 H 1.807485 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3300330 0.6649578 0.5679893 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8791623941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000254 -0.000169 0.000059 Rot= 1.000000 0.000005 -0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207437736674 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.38D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.39D-08 Max=2.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.92D-09 Max=2.77D-08 NDo= 69 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 0.000070377 -0.000023784 0.001203560 2 1 -0.000188686 0.000065475 0.000103531 3 6 -0.000122791 -0.001768380 0.002095853 4 1 0.000050504 -0.000247122 0.000189593 5 6 0.003767406 0.000345103 -0.000731008 6 6 -0.000837472 -0.001347790 0.001043347 7 1 0.000445536 0.000056143 -0.000238301 8 1 -0.000145471 -0.000129804 0.000078862 9 6 -0.001638418 0.000033538 -0.000719182 10 8 -0.003162524 0.001541693 -0.002260476 11 8 -0.003132035 0.000225071 -0.001851591 12 6 -0.001326450 -0.000871871 -0.000623470 13 1 -0.000115712 -0.000118302 -0.000034914 14 1 -0.000137529 -0.000136715 -0.000034952 15 1 -0.000020019 -0.000017576 -0.000033214 16 6 0.003305057 0.000493177 0.000073449 17 8 0.002687805 0.003045664 0.000764776 18 8 0.003016757 -0.001129361 0.000364158 19 6 -0.001831524 -0.000049073 0.000471760 20 1 -0.000263503 -0.000176276 -0.000003715 21 1 -0.000246088 -0.000021554 0.000031894 22 1 -0.000175219 0.000231745 0.000110040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767406 RMS 0.001275984 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 = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.001955199 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.08708 # 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 1.644814 2.015482 0.080789 2 1 0 2.038551 3.028630 0.050261 3 6 0 0.479271 1.654873 -0.754484 4 1 0 0.620285 1.532903 -1.828952 5 6 0 2.116462 1.042094 0.873816 6 6 0 -0.616383 1.301868 -0.068673 7 1 0 2.933318 1.170750 1.583780 8 1 0 -0.740735 1.575099 0.992166 9 6 0 -1.607814 0.318589 -0.523410 10 8 0 -1.564395 -0.458027 -1.449380 11 8 0 -2.589029 0.275242 0.443293 12 6 0 -3.570897 -0.785758 0.343818 13 1 0 -4.368075 -0.442385 1.011724 14 1 0 -3.918483 -0.893624 -0.688892 15 1 0 -3.112600 -1.713735 0.701354 16 6 0 1.594986 -0.357645 0.783402 17 8 0 0.975101 -1.034402 1.565588 18 8 0 1.987748 -0.822402 -0.453261 19 6 0 1.686097 -2.198477 -0.802556 20 1 0 2.441528 -2.425832 -1.562263 21 1 0 1.773768 -2.850971 0.071634 22 1 0 0.670159 -2.224713 -1.215610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087395 0.000000 3 C 1.478584 2.228492 0.000000 4 H 2.220282 2.789287 1.090524 0.000000 5 C 1.341205 2.151892 2.388986 3.128002 0.000000 6 C 2.375836 3.169310 1.339928 2.163633 2.902449 7 H 2.152394 2.569827 3.424062 4.138601 1.089888 8 H 2.591408 3.274808 2.132034 3.132550 2.908896 9 C 3.718077 4.579236 2.488971 2.853669 4.043010 10 O 4.331131 5.233252 3.020563 2.980051 4.603945 11 O 4.591870 5.399084 3.571067 4.128499 4.786967 12 C 5.926194 6.789818 4.854566 5.259575 5.997331 13 H 6.562210 7.349641 5.569089 6.070827 6.653714 14 H 6.324997 7.170542 5.083245 5.271450 6.527604 15 H 6.076607 7.031949 5.135030 5.556756 5.913326 16 C 2.475456 3.493008 2.767697 3.368770 1.496456 17 O 3.457592 4.464905 3.586194 4.270814 2.468418 18 O 2.907989 3.884143 2.916013 3.051220 2.292170 19 C 4.305746 5.307934 4.038198 4.014055 3.673790 20 H 4.802046 5.702085 4.599469 4.365733 4.250489 21 H 4.868171 5.885599 4.760339 4.915395 3.989598 22 H 4.539809 5.574275 3.911556 3.807671 4.138783 6 7 8 9 10 6 C 0.000000 7 H 3.917674 0.000000 8 H 1.102497 3.743284 0.000000 9 C 1.468523 5.078219 2.151189 0.000000 10 O 2.429467 5.664133 3.282250 1.209313 0.000000 11 O 2.281973 5.709550 2.325313 1.378105 2.273712 12 C 3.641083 6.904364 3.742167 2.413578 2.710907 13 H 4.276082 7.499320 4.150689 3.248809 3.730670 14 H 4.013567 7.508252 4.361035 2.614581 2.511935 15 H 3.989725 6.756630 4.065310 2.809763 2.932473 16 C 2.893125 2.183513 3.038861 3.524625 3.870024 17 O 3.265240 2.949176 3.175280 3.586913 3.983878 18 O 3.382592 3.002714 3.909206 3.772910 3.707121 19 C 4.253517 4.312985 4.832227 4.154924 3.743428 20 H 5.047511 4.803628 5.714836 5.000823 4.464574 21 H 4.793598 4.450324 5.173027 4.672824 4.379840 22 H 3.925230 4.948499 4.615569 3.483775 2.858157 11 12 13 14 15 11 O 0.000000 12 C 1.449027 0.000000 13 H 2.000777 1.095215 0.000000 14 H 2.101318 1.094962 1.815996 0.000000 15 H 2.072861 1.094993 1.813526 1.804110 0.000000 16 C 4.245257 5.202198 5.968033 5.731777 4.899702 17 O 3.959512 4.713877 5.404330 5.389774 4.232930 18 O 4.791192 5.615622 6.533536 5.911359 5.304825 19 C 5.093930 5.562907 6.559609 5.755595 5.052150 20 H 6.051822 6.517073 7.545208 6.600013 6.039816 21 H 5.380087 5.736256 6.663880 6.067234 5.056328 22 H 4.429903 4.742253 5.789777 4.806752 4.271431 16 17 18 19 20 16 C 0.000000 17 O 1.205850 0.000000 18 O 1.378259 2.268513 0.000000 19 C 2.431507 2.732890 1.451407 0.000000 20 H 3.239780 3.724236 2.001696 1.095226 0.000000 21 H 2.599087 2.483886 2.106275 1.094369 1.815562 22 H 2.887438 3.040542 2.069709 1.097011 1.816140 21 22 21 H 0.000000 22 H 1.807526 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3319281 0.6626672 0.5664876 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7274701870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000269 -0.000161 0.000048 Rot= 1.000000 0.000005 -0.000017 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207941235635 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=6.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.38D-08 Max=2.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=2.75D-08 NDo= 69 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 0.000042968 -0.000051590 0.001044375 2 1 -0.000176414 0.000056838 0.000086214 3 6 -0.000186667 -0.001650403 0.001956045 4 1 0.000031073 -0.000221311 0.000174374 5 6 0.003498382 0.000356257 -0.000739105 6 6 -0.000782324 -0.001322242 0.001056729 7 1 0.000412562 0.000062059 -0.000228714 8 1 -0.000128168 -0.000135939 0.000083672 9 6 -0.001565204 0.000048115 -0.000638440 10 8 -0.002999280 0.001585971 -0.002157733 11 8 -0.002994799 0.000179373 -0.001717876 12 6 -0.001313338 -0.000801950 -0.000691257 13 1 -0.000117786 -0.000110038 -0.000045687 14 1 -0.000128382 -0.000122544 -0.000044467 15 1 -0.000029265 -0.000017412 -0.000040429 16 6 0.003171045 0.000453832 0.000081914 17 8 0.002727532 0.002809619 0.000777392 18 8 0.002980618 -0.001129614 0.000404910 19 6 -0.001776325 -0.000029710 0.000493808 20 1 -0.000258234 -0.000170395 0.000000458 21 1 -0.000241266 -0.000019124 0.000033756 22 1 -0.000166726 0.000230207 0.000110060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498382 RMS 0.001221813 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 = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002029956 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.26426 # 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 1.644857 2.015357 0.083522 2 1 0 2.032807 3.030789 0.052900 3 6 0 0.478640 1.650290 -0.749056 4 1 0 0.621057 1.525730 -1.823308 5 6 0 2.126179 1.043042 0.871723 6 6 0 -0.618552 1.298115 -0.065617 7 1 0 2.947241 1.172953 1.576378 8 1 0 -0.744838 1.570364 0.995143 9 6 0 -1.612223 0.318757 -0.525122 10 8 0 -1.570699 -0.454581 -1.453944 11 8 0 -2.595343 0.275580 0.439729 12 6 0 -3.574661 -0.787963 0.341736 13 1 0 -4.372170 -0.446007 1.009992 14 1 0 -3.922751 -0.897586 -0.690605 15 1 0 -3.113735 -1.714401 0.699877 16 6 0 1.603934 -0.356367 0.783634 17 8 0 0.981007 -1.028597 1.567300 18 8 0 1.994140 -0.824802 -0.452345 19 6 0 1.681081 -2.198555 -0.801090 20 1 0 2.433081 -2.431719 -1.562435 21 1 0 1.765612 -2.851737 0.072894 22 1 0 0.664101 -2.216949 -1.212027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087448 0.000000 3 C 1.478688 2.228080 0.000000 4 H 2.218986 2.788978 1.090787 0.000000 5 C 1.341018 2.151819 2.389572 3.124351 0.000000 6 C 2.379012 3.169528 1.339756 2.162849 2.911566 7 H 2.152782 2.570745 3.424833 4.134422 1.089751 8 H 2.596096 3.276580 2.132022 3.132304 2.921650 9 C 3.722562 4.579898 2.488943 2.851247 4.056034 10 O 4.336380 5.234848 3.021116 2.976886 4.617197 11 O 4.597064 5.400053 3.571051 4.126674 4.802956 12 C 5.930316 6.790433 4.854293 5.257817 6.011077 13 H 6.566679 7.350364 5.569476 6.070226 6.668202 14 H 6.331095 7.173116 5.085994 5.272728 6.541900 15 H 6.077433 7.030100 5.130860 5.550999 5.923658 16 C 2.473238 3.491522 2.764434 3.362214 1.496278 17 O 3.450790 4.458510 3.576914 4.260326 2.467172 18 O 2.911298 3.888746 2.917337 3.047933 2.293345 19 C 4.305915 5.310278 4.032640 4.004857 3.674830 20 H 4.806969 5.710387 4.598285 4.360377 4.253620 21 H 4.868603 5.888625 4.753961 4.905895 3.992173 22 H 4.533513 5.568855 3.899266 3.792514 4.136089 6 7 8 9 10 6 C 0.000000 7 H 3.927683 0.000000 8 H 1.102397 3.758619 0.000000 9 C 1.468900 5.092609 2.151762 0.000000 10 O 2.430222 5.678336 3.283363 1.209333 0.000000 11 O 2.282247 5.728655 2.325794 1.378160 2.273550 12 C 3.640912 6.921325 3.741195 2.414008 2.711361 13 H 4.276510 7.517686 4.150121 3.249422 3.730857 14 H 4.016148 7.524834 4.362528 2.616374 2.512188 15 H 3.985872 6.770562 4.060608 2.808718 2.933779 16 C 2.897927 2.184431 3.045284 3.537273 3.885189 17 O 3.261686 2.951776 3.171830 3.594223 3.996075 18 O 3.388582 3.002522 3.915870 3.784029 3.721336 19 C 4.249227 4.315389 4.828694 4.154380 3.747230 20 H 5.046245 4.807303 5.714634 5.000562 4.466665 21 H 4.787973 4.455877 5.167966 4.671127 4.382757 22 H 3.913455 4.947663 4.604395 3.476104 2.856361 11 12 13 14 15 11 O 0.000000 12 C 1.449066 0.000000 13 H 2.000750 1.095226 0.000000 14 H 2.101424 1.094948 1.816020 0.000000 15 H 2.072784 1.094991 1.813464 1.804199 0.000000 16 C 4.260464 5.215304 5.981060 5.745480 4.909957 17 O 3.970211 4.723772 5.413548 5.400198 4.241423 18 O 4.803123 5.625253 6.543074 5.922133 5.311252 19 C 5.093994 5.560453 6.556926 5.753925 5.047531 20 H 6.051709 6.513123 7.541344 6.596230 6.033223 21 H 5.378904 5.731488 6.658682 6.062929 5.049225 22 H 4.423231 4.735323 5.782528 4.801230 4.263799 16 17 18 19 20 16 C 0.000000 17 O 1.205846 0.000000 18 O 1.378164 2.268686 0.000000 19 C 2.431247 2.732797 1.451492 0.000000 20 H 3.240156 3.724582 2.001787 1.095224 0.000000 21 H 2.599647 2.484490 2.106316 1.094368 1.815553 22 H 2.885778 3.039288 2.069830 1.097021 1.816096 21 22 21 H 0.000000 22 H 1.807569 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3338244 0.6603742 0.5649775 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5753004899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000283 -0.000153 0.000036 Rot= 1.000000 0.000005 -0.000015 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208422670339 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=4.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.37D-08 Max=2.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=2.73D-08 NDo= 69 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 0.000017815 -0.000075135 0.000899670 2 1 -0.000164975 0.000049183 0.000070625 3 6 -0.000243785 -0.001537023 0.001824583 4 1 0.000013708 -0.000197185 0.000160107 5 6 0.003251270 0.000363570 -0.000747661 6 6 -0.000732759 -0.001293644 0.001063454 7 1 0.000382684 0.000066789 -0.000220376 8 1 -0.000112475 -0.000140986 0.000087545 9 6 -0.001495756 0.000061070 -0.000564026 10 8 -0.002845639 0.001620521 -0.002056893 11 8 -0.002859352 0.000132416 -0.001587937 12 6 -0.001303275 -0.000734007 -0.000755183 13 1 -0.000119888 -0.000101779 -0.000055935 14 1 -0.000119899 -0.000108717 -0.000053534 15 1 -0.000038634 -0.000017440 -0.000047210 16 6 0.003042138 0.000416794 0.000090006 17 8 0.002757965 0.002588776 0.000791055 18 8 0.002931648 -0.001127123 0.000438483 19 6 -0.001715442 -0.000012632 0.000513483 20 1 -0.000251997 -0.000164254 0.000004600 21 1 -0.000235609 -0.000016625 0.000035575 22 1 -0.000157744 0.000227430 0.000109567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251270 RMS 0.001170833 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002112841 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.44144 # 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 1.644831 2.015160 0.085965 2 1 0 2.027192 3.032766 0.055131 3 6 0 0.477818 1.645835 -0.743766 4 1 0 0.621273 1.519070 -1.817880 5 6 0 2.135620 1.044053 0.869509 6 6 0 -0.620673 1.294283 -0.062413 7 1 0 2.960762 1.175405 1.568915 8 1 0 -0.748588 1.565255 0.998374 9 6 0 -1.616626 0.318971 -0.526694 10 8 0 -1.576948 -0.450914 -1.458490 11 8 0 -2.601637 0.275827 0.436294 12 6 0 -3.578567 -0.790066 0.339374 13 1 0 -4.376519 -0.449495 1.007824 14 1 0 -3.926914 -0.901237 -0.692702 15 1 0 -3.115261 -1.715089 0.698094 16 6 0 1.612900 -0.355142 0.783902 17 8 0 0.987238 -1.023012 1.569119 18 8 0 2.000695 -0.827298 -0.451320 19 6 0 1.676030 -2.198591 -0.799503 20 1 0 2.424509 -2.437657 -1.562479 21 1 0 1.757306 -2.852457 0.074280 22 1 0 0.658072 -2.208959 -1.208319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087507 0.000000 3 C 1.478774 2.227638 0.000000 4 H 2.217747 2.788557 1.091040 0.000000 5 C 1.340845 2.151731 2.390210 3.121049 0.000000 6 C 2.382056 3.169752 1.339595 2.162089 2.920316 7 H 2.153139 2.571553 3.425611 4.130580 1.089624 8 H 2.600646 3.278452 2.132046 3.132083 2.933754 9 C 3.726863 4.580459 2.488852 2.848788 4.068719 10 O 4.341281 5.236114 3.021465 2.973580 4.630083 11 O 4.602228 5.401116 3.571066 4.124816 4.818657 12 C 5.934424 6.791124 4.853974 5.255903 6.024697 13 H 6.571226 7.351277 5.569836 6.069414 6.682647 14 H 6.336878 7.175444 5.088403 5.273511 6.555835 15 H 6.078482 7.028538 5.126889 5.545413 5.934139 16 C 2.471127 3.490081 2.761537 3.356377 1.496099 17 O 3.444222 4.452302 3.568149 4.250632 2.465967 18 O 2.914598 3.893235 2.919086 3.045609 2.294504 19 C 4.305895 5.312326 4.027211 3.996325 3.675809 20 H 4.811741 5.718395 4.597260 4.355752 4.256798 21 H 4.868931 5.891439 4.747728 4.897050 3.994785 22 H 4.526814 5.562955 3.886866 3.777713 4.133111 6 7 8 9 10 6 C 0.000000 7 H 3.937263 0.000000 8 H 1.102296 3.773166 0.000000 9 C 1.469256 5.106617 2.152335 0.000000 10 O 2.430886 5.692180 3.284402 1.209355 0.000000 11 O 2.282582 5.747378 2.326445 1.378207 2.273399 12 C 3.640752 6.938131 3.740400 2.414384 2.711792 13 H 4.276979 7.535968 4.149842 3.249969 3.730992 14 H 4.018556 7.541049 4.364066 2.617994 2.512282 15 H 3.982168 6.784641 4.056102 2.807742 2.935200 16 C 2.902706 2.185304 3.051319 3.549919 3.900337 17 O 3.258394 2.954291 3.168274 3.601868 4.008586 18 O 3.394691 3.002315 3.922305 3.795342 3.735718 19 C 4.244800 4.317846 4.824694 4.153809 3.751068 20 H 5.044870 4.811176 5.714002 5.000262 4.468739 21 H 4.782147 4.461604 5.162328 4.669320 4.385664 22 H 3.901410 4.946648 4.592698 3.468327 2.854580 11 12 13 14 15 11 O 0.000000 12 C 1.449107 0.000000 13 H 2.000736 1.095236 0.000000 14 H 2.101539 1.094936 1.816041 0.000000 15 H 2.072703 1.094989 1.813403 1.804286 0.000000 16 C 4.275661 5.228584 5.994346 5.759176 4.920603 17 O 3.981243 4.734248 5.423454 5.411058 4.250665 18 O 4.815206 5.635135 6.552915 5.932982 5.318114 19 C 5.093955 5.558037 6.554321 5.752175 5.043119 20 H 6.051466 6.509111 7.537455 6.592243 6.026720 21 H 5.377509 5.726716 6.653536 6.058538 5.042288 22 H 4.416403 4.728396 5.775302 4.795633 4.256333 16 17 18 19 20 16 C 0.000000 17 O 1.205848 0.000000 18 O 1.378074 2.268826 0.000000 19 C 2.430939 2.732544 1.451580 0.000000 20 H 3.240537 3.724766 2.001887 1.095219 0.000000 21 H 2.600192 2.484838 2.106363 1.094370 1.815545 22 H 2.883968 3.037924 2.069945 1.097031 1.816048 21 22 21 H 0.000000 22 H 1.807614 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3357183 0.6580792 0.5634593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4225306073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000296 -0.000144 0.000024 Rot= 1.000000 0.000005 -0.000013 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208883469847 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=6.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.36D-08 Max=2.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=2.71D-08 NDo= 69 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 -0.000004948 -0.000094781 0.000768638 2 1 -0.000154304 0.000042420 0.000056649 3 6 -0.000294344 -0.001428759 0.001701573 4 1 -0.000001732 -0.000174737 0.000146829 5 6 0.003024132 0.000367578 -0.000756128 6 6 -0.000687826 -0.001263037 0.001064642 7 1 0.000355539 0.000070459 -0.000213053 8 1 -0.000098264 -0.000145079 0.000090571 9 6 -0.001429718 0.000072190 -0.000495553 10 8 -0.002701587 0.001646256 -0.001958555 11 8 -0.002726170 0.000084939 -0.001462326 12 6 -0.001295752 -0.000668032 -0.000815077 13 1 -0.000121963 -0.000093553 -0.000065627 14 1 -0.000112053 -0.000095268 -0.000062104 15 1 -0.000048025 -0.000017610 -0.000053557 16 6 0.002918046 0.000382219 0.000097296 17 8 0.002779989 0.002383347 0.000805438 18 8 0.002870804 -0.001121741 0.000464852 19 6 -0.001649421 0.000001798 0.000530858 20 1 -0.000244839 -0.000157957 0.000008690 21 1 -0.000229172 -0.000014096 0.000037365 22 1 -0.000148393 0.000223444 0.000108579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024132 RMS 0.001122825 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002200360 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.61862 # 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 1.644736 2.014899 0.088126 2 1 0 2.021707 3.034570 0.056968 3 6 0 0.476811 1.641514 -0.738618 4 1 0 0.620954 1.512928 -1.812672 5 6 0 2.144792 1.045119 0.867171 6 6 0 -0.622751 1.290383 -0.059073 7 1 0 2.973902 1.178084 1.561376 8 1 0 -0.751997 1.559787 1.001845 9 6 0 -1.621019 0.319227 -0.528127 10 8 0 -1.583144 -0.447037 -1.463008 11 8 0 -2.607898 0.275972 0.432999 12 6 0 -3.582623 -0.792057 0.336728 13 1 0 -4.381133 -0.452830 1.005210 14 1 0 -3.930973 -0.904552 -0.695194 15 1 0 -3.117208 -1.715804 0.695999 16 6 0 1.621875 -0.353971 0.784204 17 8 0 0.993785 -1.017645 1.571050 18 8 0 2.007382 -0.829884 -0.450196 19 6 0 1.670974 -2.198590 -0.797796 20 1 0 2.415856 -2.443627 -1.562385 21 1 0 1.748890 -2.853124 0.075799 22 1 0 0.652111 -2.200789 -1.204500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087570 0.000000 3 C 1.478842 2.227166 0.000000 4 H 2.216560 2.788021 1.091285 0.000000 5 C 1.340686 2.151626 2.390901 3.118090 0.000000 6 C 2.384972 3.169986 1.339445 2.161351 2.928716 7 H 2.153464 2.572248 3.426399 4.127068 1.089507 8 H 2.605060 3.280428 2.132102 3.131883 2.945234 9 C 3.730982 4.580926 2.488703 2.846299 4.081067 10 O 4.345843 5.237067 3.021622 2.970147 4.642604 11 O 4.607353 5.402268 3.571109 4.122933 4.834062 12 C 5.938526 6.791897 4.853622 5.253850 6.038201 13 H 6.575852 7.352379 5.570173 6.068404 6.697059 14 H 6.342344 7.177523 5.090471 5.273804 6.569408 15 H 6.079783 7.027294 5.123152 5.540036 5.944800 16 C 2.469127 3.488689 2.759007 3.351257 1.495921 17 O 3.437895 4.446293 3.559910 4.241742 2.464804 18 O 2.917892 3.897619 2.921240 3.044223 2.295642 19 C 4.305697 5.314094 4.021930 3.988469 3.676719 20 H 4.816354 5.726108 4.596397 4.351856 4.259996 21 H 4.869152 5.894042 4.741649 4.888862 3.997413 22 H 4.519757 5.556625 3.874412 3.763315 4.129871 6 7 8 9 10 6 C 0.000000 7 H 3.946439 0.000000 8 H 1.102193 3.786964 0.000000 9 C 1.469590 5.120250 2.152906 0.000000 10 O 2.431464 5.705663 3.285369 1.209379 0.000000 11 O 2.282974 5.765720 2.327259 1.378246 2.273259 12 C 3.640612 6.954800 3.739786 2.414708 2.712196 13 H 4.277490 7.554187 4.149851 3.250449 3.731069 14 H 4.020787 7.556903 4.365639 2.619434 2.512202 15 H 3.978644 6.798904 4.051822 2.806852 2.936739 16 C 2.907467 2.186130 3.056976 3.562552 3.915453 17 O 3.255378 2.956719 3.164634 3.609844 4.021401 18 O 3.400899 3.002086 3.928501 3.806813 3.750232 19 C 4.240261 4.320329 4.820258 4.153233 3.754961 20 H 5.043403 4.815194 5.712958 4.999942 4.470822 21 H 4.776142 4.467464 5.156141 4.667422 4.388581 22 H 3.889159 4.945459 4.580547 3.460503 2.852865 11 12 13 14 15 11 O 0.000000 12 C 1.449153 0.000000 13 H 2.000735 1.095244 0.000000 14 H 2.101663 1.094927 1.816059 0.000000 15 H 2.072616 1.094986 1.813344 1.804372 0.000000 16 C 4.290822 5.242037 6.007888 5.772857 4.931661 17 O 3.992583 4.745308 5.434053 5.422351 4.260681 18 O 4.827396 5.645249 6.563040 5.943876 5.325414 19 C 5.093825 5.555696 6.551831 5.750380 5.038967 20 H 6.051105 6.505080 7.533583 6.588096 6.020367 21 H 5.375913 5.721985 6.648488 6.054107 5.035580 22 H 4.409467 4.721534 5.768164 4.790019 4.249103 16 17 18 19 20 16 C 0.000000 17 O 1.205855 0.000000 18 O 1.377989 2.268935 0.000000 19 C 2.430587 2.732150 1.451672 0.000000 20 H 3.240918 3.724799 2.001995 1.095212 0.000000 21 H 2.600719 2.484944 2.106416 1.094373 1.815537 22 H 2.882035 3.036486 2.070051 1.097039 1.815998 21 22 21 H 0.000000 22 H 1.807659 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3376065 0.6557829 0.5619336 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2690574033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000308 -0.000135 0.000012 Rot= 1.000000 0.000005 -0.000011 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209324947748 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.35D-08 Max=2.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=2.69D-08 NDo= 69 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 -0.000025300 -0.000110869 0.000650454 2 1 -0.000144343 0.000036458 0.000044170 3 6 -0.000338572 -0.001326008 0.001586929 4 1 -0.000015388 -0.000153963 0.000134552 5 6 0.002815264 0.000368810 -0.000764068 6 6 -0.000646741 -0.001231386 0.001061268 7 1 0.000330804 0.000073194 -0.000206531 8 1 -0.000085421 -0.000148323 0.000092824 9 6 -0.001366714 0.000081344 -0.000432611 10 8 -0.002567012 0.001664104 -0.001863234 11 8 -0.002595716 0.000037602 -0.001341489 12 6 -0.001290285 -0.000604006 -0.000870810 13 1 -0.000123962 -0.000085391 -0.000074736 14 1 -0.000104819 -0.000082230 -0.000070136 15 1 -0.000057342 -0.000017874 -0.000059476 16 6 0.002798498 0.000350149 0.000103500 17 8 0.002794399 0.002193194 0.000820204 18 8 0.002799141 -0.001113269 0.000484148 19 6 -0.001578863 0.000013352 0.000546063 20 1 -0.000236820 -0.000151605 0.000012715 21 1 -0.000222023 -0.000011576 0.000039141 22 1 -0.000138787 0.000218294 0.000107122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815264 RMS 0.001077576 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002288976 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.79580 # 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 1.644576 2.014578 0.090015 2 1 0 2.016354 3.036214 0.058428 3 6 0 0.475624 1.637335 -0.733612 4 1 0 0.620119 1.507302 -1.807684 5 6 0 2.153701 1.046234 0.864706 6 6 0 -0.624787 1.286421 -0.055608 7 1 0 2.986681 1.180970 1.553749 8 1 0 -0.755075 1.553977 1.005541 9 6 0 -1.625400 0.319522 -0.529423 10 8 0 -1.589286 -0.442960 -1.467492 11 8 0 -2.614111 0.276007 0.429853 12 6 0 -3.586837 -0.793928 0.333793 13 1 0 -4.386017 -0.455992 1.002141 14 1 0 -3.934933 -0.907510 -0.698089 15 1 0 -3.119603 -1.716548 0.693586 16 6 0 1.630848 -0.352852 0.784540 17 8 0 1.000640 -1.012496 1.573098 18 8 0 2.014167 -0.832555 -0.448984 19 6 0 1.665938 -2.198556 -0.795968 20 1 0 2.407167 -2.449614 -1.562140 21 1 0 1.740405 -2.853730 0.077455 22 1 0 0.646253 -2.192489 -1.200588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087638 0.000000 3 C 1.478892 2.226665 0.000000 4 H 2.215424 2.787368 1.091521 0.000000 5 C 1.340539 2.151504 2.391644 3.115465 0.000000 6 C 2.387766 3.170237 1.339304 2.160637 2.936778 7 H 2.153756 2.572829 3.427199 4.123874 1.089399 8 H 2.609342 3.282509 2.132187 3.131704 2.956115 9 C 3.734924 4.581304 2.488499 2.843787 4.093080 10 O 4.350079 5.237721 3.021600 2.966601 4.654761 11 O 4.612432 5.403508 3.571180 4.121032 4.849162 12 C 5.942627 6.792758 4.853245 5.251673 6.051598 13 H 6.580558 7.353668 5.570494 6.067210 6.711444 14 H 6.347490 7.179352 5.092201 5.273615 6.582622 15 H 6.081365 7.026394 5.119676 5.534897 5.955668 16 C 2.467241 3.487352 2.756842 3.346845 1.495742 17 O 3.431816 4.440489 3.552205 4.233659 2.463684 18 O 2.921178 3.901903 2.923779 3.043742 2.296758 19 C 4.305336 5.315599 4.016814 3.981292 3.677555 20 H 4.820806 5.733523 4.595702 4.348680 4.263189 21 H 4.869267 5.896436 4.735733 4.881331 4.000037 22 H 4.512396 5.549922 3.861960 3.749360 4.126399 6 7 8 9 10 6 C 0.000000 7 H 3.955231 0.000000 8 H 1.102088 3.800053 0.000000 9 C 1.469905 5.133516 2.153475 0.000000 10 O 2.431961 5.718787 3.286268 1.209404 0.000000 11 O 2.283422 5.783681 2.328226 1.378279 2.273126 12 C 3.640498 6.971345 3.739355 2.414985 2.712567 13 H 4.278047 7.572356 4.150147 3.250864 3.731080 14 H 4.022833 7.572401 4.367238 2.620687 2.511941 15 H 3.975326 6.813383 4.047794 2.806061 2.938394 16 C 2.912209 2.186910 3.062265 3.575156 3.930526 17 O 3.252648 2.959057 3.160924 3.618142 4.034511 18 O 3.407182 3.001834 3.934448 3.818403 3.764840 19 C 4.235637 4.322814 4.815417 4.152670 3.758929 20 H 5.041860 4.819309 5.711524 4.999622 4.472948 21 H 4.769978 4.473416 5.149431 4.665455 4.391528 22 H 3.876769 4.944108 4.568011 3.452690 2.851267 11 12 13 14 15 11 O 0.000000 12 C 1.449202 0.000000 13 H 2.000747 1.095252 0.000000 14 H 2.101794 1.094921 1.816074 0.000000 15 H 2.072523 1.094982 1.813288 1.804457 0.000000 16 C 4.305920 5.255660 6.021682 5.786515 4.943149 17 O 4.004207 4.756952 5.445343 5.434077 4.271491 18 O 4.839651 5.655571 6.573425 5.954785 5.333152 19 C 5.093615 5.553466 6.549495 5.748577 5.035127 20 H 6.050643 6.501073 7.529769 6.583837 6.014223 21 H 5.374127 5.717342 6.643586 6.049686 5.029163 22 H 4.402474 4.714801 5.761178 4.784448 4.242179 16 17 18 19 20 16 C 0.000000 17 O 1.205867 0.000000 18 O 1.377908 2.269016 0.000000 19 C 2.430197 2.731636 1.451764 0.000000 20 H 3.241294 3.724694 2.002110 1.095204 0.000000 21 H 2.601223 2.484823 2.106474 1.094379 1.815531 22 H 2.880004 3.035014 2.070149 1.097047 1.815944 21 22 21 H 0.000000 22 H 1.807706 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3394861 0.6534860 0.5604008 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1147990911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000319 -0.000126 -0.000001 Rot= 1.000000 0.000005 -0.000008 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209748310983 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.34D-08 Max=2.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.67D-08 NDo= 69 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 -0.000043287 -0.000123781 0.000544267 2 1 -0.000135056 0.000031221 0.000033076 3 6 -0.000376798 -0.001229060 0.001480478 4 1 -0.000027393 -0.000134813 0.000123268 5 6 0.002623083 0.000367686 -0.000771120 6 6 -0.000608791 -0.001199439 0.001054144 7 1 0.000308219 0.000075103 -0.000200658 8 1 -0.000073813 -0.000150847 0.000094393 9 6 -0.001306552 0.000088488 -0.000374870 10 8 -0.002441663 0.001674960 -0.001771319 11 8 -0.002468369 -0.000009067 -0.001225770 12 6 -0.001286423 -0.000541905 -0.000922281 13 1 -0.000125841 -0.000077316 -0.000083241 14 1 -0.000098164 -0.000069626 -0.000077593 15 1 -0.000066505 -0.000018187 -0.000064980 16 6 0.002683291 0.000320639 0.000108478 17 8 0.002801954 0.002017919 0.000834975 18 8 0.002717771 -0.001101541 0.000496660 19 6 -0.001504379 0.000021893 0.000559275 20 1 -0.000228011 -0.000145283 0.000016667 21 1 -0.000214227 -0.000009091 0.000040919 22 1 -0.000129045 0.000212048 0.000105232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801954 RMS 0.001034887 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002374911 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.97298 # 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 1.644353 2.014203 0.091642 2 1 0 2.011132 3.037706 0.059528 3 6 0 0.474266 1.633301 -0.728745 4 1 0 0.618792 1.502187 -1.802913 5 6 0 2.162355 1.047391 0.862114 6 6 0 -0.626782 1.282403 -0.052029 7 1 0 2.999115 1.184040 1.546026 8 1 0 -0.757834 1.547837 1.009448 9 6 0 -1.629763 0.319852 -0.530583 10 8 0 -1.595376 -0.438695 -1.471936 11 8 0 -2.620263 0.275925 0.426865 12 6 0 -3.591216 -0.795669 0.330568 13 1 0 -4.391177 -0.458959 0.998611 14 1 0 -3.938797 -0.910090 -0.701391 15 1 0 -3.122470 -1.717324 0.690854 16 6 0 1.639810 -0.351786 0.784907 17 8 0 1.007794 -1.007559 1.575268 18 8 0 2.021018 -0.835302 -0.447698 19 6 0 1.660950 -2.198498 -0.794022 20 1 0 2.398491 -2.455604 -1.561731 21 1 0 1.731890 -2.854269 0.079256 22 1 0 0.640533 -2.184113 -1.196598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087711 0.000000 3 C 1.478926 2.226136 0.000000 4 H 2.214334 2.786596 1.091749 0.000000 5 C 1.340402 2.151364 2.392439 3.113165 0.000000 6 C 2.390445 3.170509 1.339173 2.159944 2.944516 7 H 2.154016 2.573298 3.428014 4.120989 1.089300 8 H 2.613497 3.284696 2.132297 3.131543 2.966422 9 C 3.738693 4.581602 2.488244 2.841257 4.104763 10 O 4.354002 5.238096 3.021411 2.962956 4.666560 11 O 4.617460 5.404830 3.571277 4.119115 4.863953 12 C 5.946734 6.793712 4.852854 5.249386 6.064898 13 H 6.585344 7.355141 5.570804 6.065841 6.725809 14 H 6.352319 7.180929 5.093596 5.272954 6.595478 15 H 6.083252 7.025863 5.116490 5.530024 5.966771 16 C 2.465470 3.486074 2.755033 3.343128 1.495564 17 O 3.425989 4.434898 3.545035 4.226376 2.462604 18 O 2.924456 3.906094 2.926676 3.044125 2.297850 19 C 4.304825 5.316860 4.011878 3.974798 3.678313 20 H 4.825095 5.740643 4.595177 4.346217 4.266352 21 H 4.869275 5.898622 4.729987 4.874449 4.002639 22 H 4.504784 5.542904 3.849569 3.735893 4.122724 6 7 8 9 10 6 C 0.000000 7 H 3.963658 0.000000 8 H 1.101982 3.812470 0.000000 9 C 1.470200 5.146419 2.154043 0.000000 10 O 2.432383 5.731554 3.287104 1.209431 0.000000 11 O 2.283922 5.801259 2.329336 1.378306 2.272998 12 C 3.640416 6.987778 3.739111 2.415215 2.712900 13 H 4.278651 7.590489 4.150727 3.251214 3.731021 14 H 4.024691 7.587548 4.368856 2.621750 2.511488 15 H 3.972240 6.828106 4.044043 2.805382 2.940164 16 C 2.916929 2.187641 3.067194 3.587717 3.945545 17 O 3.250209 2.961303 3.157157 3.626753 4.047908 18 O 3.413513 3.001558 3.940133 3.830072 3.779506 19 C 4.230950 4.325282 4.810202 4.152142 3.762996 20 H 5.040255 4.823474 5.709719 4.999326 4.475150 21 H 4.763677 4.479421 5.142229 4.663439 4.394531 22 H 3.864306 4.942605 4.555165 3.444948 2.849840 11 12 13 14 15 11 O 0.000000 12 C 1.449254 0.000000 13 H 2.000771 1.095259 0.000000 14 H 2.101934 1.094917 1.816087 0.000000 15 H 2.072425 1.094978 1.813233 1.804539 0.000000 16 C 4.320930 5.269449 6.035724 5.800141 4.955083 17 O 4.016088 4.769180 5.457324 5.446232 4.283111 18 O 4.851925 5.666078 6.584048 5.965681 5.341323 19 C 5.093341 5.551386 6.547349 5.746803 5.031649 20 H 6.050096 6.497136 7.526057 6.579516 6.008345 21 H 5.372168 5.712832 6.638876 6.045324 5.023097 22 H 4.395477 4.708260 5.754408 4.778978 4.235630 16 17 18 19 20 16 C 0.000000 17 O 1.205883 0.000000 18 O 1.377833 2.269072 0.000000 19 C 2.429775 2.731022 1.451858 0.000000 20 H 3.241659 3.724465 2.002232 1.095193 0.000000 21 H 2.601700 2.484493 2.106538 1.094387 1.815525 22 H 2.877905 3.033547 2.070237 1.097053 1.815887 21 22 21 H 0.000000 22 H 1.807754 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3413546 0.6511890 0.5588617 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9596955071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000329 -0.000116 -0.000014 Rot= 1.000000 0.000005 -0.000006 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210154669489 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.33D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=2.65D-08 NDo= 69 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 -0.000059014 -0.000133868 0.000449228 2 1 -0.000126403 0.000026630 0.000023256 3 6 -0.000409365 -0.001138072 0.001381921 4 1 -0.000037885 -0.000117235 0.000112952 5 6 0.002446176 0.000364621 -0.000777016 6 6 -0.000573427 -0.001167866 0.001043963 7 1 0.000287546 0.000076294 -0.000195291 8 1 -0.000063325 -0.000152752 0.000095348 9 6 -0.001249010 0.000093635 -0.000321988 10 8 -0.002325228 0.001679694 -0.001683132 11 8 -0.002344484 -0.000054616 -0.001115419 12 6 -0.001283758 -0.000481700 -0.000969429 13 1 -0.000127557 -0.000069350 -0.000091123 14 1 -0.000092059 -0.000057477 -0.000084447 15 1 -0.000075442 -0.000018507 -0.000070081 16 6 0.002572235 0.000293644 0.000112181 17 8 0.002803347 0.001856901 0.000849402 18 8 0.002627884 -0.001086401 0.000502772 19 6 -0.001426612 0.000027379 0.000570701 20 1 -0.000218489 -0.000139069 0.000020537 21 1 -0.000205858 -0.000006668 0.000042712 22 1 -0.000119272 0.000204786 0.000102951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803347 RMS 0.000994575 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 = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.002454831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.15016 # 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 1.644069 2.013781 0.093019 2 1 0 2.006041 3.039057 0.060286 3 6 0 0.472747 1.629414 -0.724015 4 1 0 0.616997 1.497573 -1.798356 5 6 0 2.170761 1.048585 0.859395 6 6 0 -0.628736 1.278330 -0.048344 7 1 0 3.011221 1.187274 1.538199 8 1 0 -0.760284 1.541380 1.013554 9 6 0 -1.634105 0.320212 -0.531608 10 8 0 -1.601417 -0.434251 -1.476334 11 8 0 -2.626343 0.275721 0.424041 12 6 0 -3.595766 -0.797272 0.327051 13 1 0 -4.396617 -0.461715 0.994618 14 1 0 -3.942571 -0.912272 -0.705103 15 1 0 -3.125830 -1.718135 0.687798 16 6 0 1.648750 -0.350770 0.785301 17 8 0 1.015239 -1.002829 1.577563 18 8 0 2.027901 -0.838116 -0.446351 19 6 0 1.656039 -2.198423 -0.791959 20 1 0 2.389877 -2.461585 -1.561147 21 1 0 1.723389 -2.854735 0.081210 22 1 0 0.634987 -2.175716 -1.192548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087790 0.000000 3 C 1.478946 2.225582 0.000000 4 H 2.213289 2.785708 1.091969 0.000000 5 C 1.340276 2.151206 2.393284 3.111176 0.000000 6 C 2.393014 3.170806 1.339050 2.159272 2.951942 7 H 2.154243 2.573658 3.428842 4.118397 1.089212 8 H 2.617530 3.286991 2.132431 3.131398 2.976179 9 C 3.742294 4.581825 2.487942 2.838712 4.116118 10 O 4.357628 5.238209 3.021069 2.959223 4.678009 11 O 4.622430 5.406231 3.571397 4.117186 4.878429 12 C 5.950854 6.794764 4.852457 5.247002 6.078109 13 H 6.590209 7.356793 5.571106 6.064308 6.740159 14 H 6.356834 7.182256 5.094660 5.271832 6.607983 15 H 6.085466 7.025721 5.113615 5.525440 5.978132 16 C 2.463813 3.484857 2.753570 3.340085 1.495386 17 O 3.420415 4.429522 3.538399 4.219886 2.461564 18 O 2.927723 3.910196 2.929899 3.045325 2.298918 19 C 4.304183 5.317897 4.007136 3.968984 3.678990 20 H 4.829223 5.747472 4.594828 4.344456 4.269464 21 H 4.869176 5.900603 4.724414 4.868208 4.005199 22 H 4.496979 5.535634 3.837299 3.722953 4.118883 6 7 8 9 10 6 C 0.000000 7 H 3.971738 0.000000 8 H 1.101874 3.824251 0.000000 9 C 1.470477 5.158969 2.154609 0.000000 10 O 2.432735 5.743970 3.287882 1.209459 0.000000 11 O 2.284471 5.818454 2.330578 1.378326 2.272875 12 C 3.640372 7.004111 3.739055 2.415404 2.713191 13 H 4.279305 7.608594 4.151586 3.251499 3.730884 14 H 4.026360 7.602350 4.370485 2.622619 2.510837 15 H 3.969406 6.843097 4.040589 2.804826 2.942050 16 C 2.921622 2.188324 3.071771 3.600223 3.960499 17 O 3.248064 2.963452 3.153346 3.635666 4.061584 18 O 3.419865 3.001261 3.945542 3.841781 3.794196 19 C 4.226225 4.327713 4.804646 4.151669 3.767187 20 H 5.038607 4.827648 5.707567 4.999077 4.477466 21 H 4.757258 4.485439 5.134562 4.661395 4.397616 22 H 3.851835 4.940969 4.542078 3.437335 2.848638 11 12 13 14 15 11 O 0.000000 12 C 1.449310 0.000000 13 H 2.000809 1.095265 0.000000 14 H 2.102082 1.094915 1.816097 0.000000 15 H 2.072321 1.094973 1.813181 1.804619 0.000000 16 C 4.335830 5.283399 6.050007 5.813730 4.967475 17 O 4.028203 4.781987 5.469992 5.458813 4.295555 18 O 4.864176 5.676746 6.594884 5.976536 5.349923 19 C 5.093019 5.549492 6.545430 5.745099 5.028581 20 H 6.049486 6.493315 7.522493 6.575186 6.002790 21 H 5.370052 5.708503 6.634405 6.041072 5.017443 22 H 4.388528 4.701974 5.747915 4.773670 4.229518 16 17 18 19 20 16 C 0.000000 17 O 1.205902 0.000000 18 O 1.377762 2.269107 0.000000 19 C 2.429326 2.730331 1.451951 0.000000 20 H 3.242009 3.724124 2.002360 1.095181 0.000000 21 H 2.602144 2.483969 2.106609 1.094397 1.815519 22 H 2.875767 3.032124 2.070313 1.097058 1.815826 21 22 21 H 0.000000 22 H 1.807802 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3432100 0.6488926 0.5573167 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8037076189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000337 -0.000107 -0.000028 Rot= 1.000000 0.000005 -0.000003 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210545046343 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.32D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.62D-08 NDo= 69 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 -0.000072621 -0.000141474 0.000364492 2 1 -0.000118349 0.000022616 0.000014599 3 6 -0.000436657 -0.001053101 0.001290895 4 1 -0.000046992 -0.000101162 0.000103569 5 6 0.002283232 0.000359972 -0.000781543 6 6 -0.000540183 -0.001137174 0.001031302 7 1 0.000268583 0.000076863 -0.000190319 8 1 -0.000053844 -0.000154141 0.000095763 9 6 -0.001193931 0.000096845 -0.000273662 10 8 -0.002217335 0.001679123 -0.001598898 11 8 -0.002224362 -0.000098694 -0.001010619 12 6 -0.001281911 -0.000423360 -0.001012213 13 1 -0.000129077 -0.000061513 -0.000098370 14 1 -0.000086472 -0.000045796 -0.000090676 15 1 -0.000084095 -0.000018797 -0.000074797 16 6 0.002465176 0.000269106 0.000114629 17 8 0.002799233 0.001709363 0.000863151 18 8 0.002530721 -0.001067766 0.000502966 19 6 -0.001346210 0.000029844 0.000580554 20 1 -0.000208342 -0.000133029 0.000024318 21 1 -0.000196991 -0.000004330 0.000044532 22 1 -0.000109570 0.000196602 0.000100327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799233 RMS 0.000956476 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002525825 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.32735 # 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 1.643729 2.013317 0.094159 2 1 0 2.001080 3.040278 0.060720 3 6 0 0.471074 1.625673 -0.719419 4 1 0 0.614757 1.493449 -1.794004 5 6 0 2.178927 1.049810 0.856552 6 6 0 -0.630648 1.274206 -0.044563 7 1 0 3.023013 1.190653 1.530267 8 1 0 -0.762437 1.534618 1.017843 9 6 0 -1.638422 0.320596 -0.532503 10 8 0 -1.607413 -0.429639 -1.480684 11 8 0 -2.632341 0.275388 0.421387 12 6 0 -3.600491 -0.798727 0.323244 13 1 0 -4.402336 -0.464240 0.990163 14 1 0 -3.946261 -0.914040 -0.709224 15 1 0 -3.129702 -1.718980 0.684417 16 6 0 1.657659 -0.349801 0.785719 17 8 0 1.022964 -0.998300 1.579986 18 8 0 2.034782 -0.840986 -0.444958 19 6 0 1.651231 -2.198343 -0.789779 20 1 0 2.381372 -2.467547 -1.560375 21 1 0 1.714944 -2.855121 0.083325 22 1 0 0.629644 -2.167355 -1.188454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087872 0.000000 3 C 1.478951 2.225004 0.000000 4 H 2.212285 2.784703 1.092182 0.000000 5 C 1.340159 2.151032 2.394173 3.109484 0.000000 6 C 2.395479 3.171134 1.338937 2.158621 2.959067 7 H 2.154439 2.573912 3.429682 4.116085 1.089132 8 H 2.621446 3.289396 2.132585 3.131268 2.985411 9 C 3.745735 4.581983 2.487598 2.836158 4.127153 10 O 4.360974 5.238080 3.020587 2.955416 4.689117 11 O 4.627337 5.407706 3.571539 4.115249 4.892586 12 C 5.954991 6.795916 4.852062 5.244533 6.091239 13 H 6.595151 7.358617 5.571403 6.062620 6.754497 14 H 6.361040 7.183335 5.095399 5.270260 6.620143 15 H 6.088029 7.025985 5.111072 5.521164 5.989773 16 C 2.462271 3.483704 2.752439 3.337692 1.495209 17 O 3.415095 4.424364 3.532292 4.214173 2.460562 18 O 2.930975 3.914212 2.933414 3.047291 2.299960 19 C 4.303427 5.318730 4.002602 3.963846 3.679588 20 H 4.833192 5.754016 4.594660 4.343386 4.272508 21 H 4.868971 5.902382 4.719018 4.862596 4.007699 22 H 4.489041 5.528175 3.825206 3.710580 4.114910 6 7 8 9 10 6 C 0.000000 7 H 3.979486 0.000000 8 H 1.101766 3.835430 0.000000 9 C 1.470737 5.171170 2.155173 0.000000 10 O 2.433023 5.756042 3.288606 1.209488 0.000000 11 O 2.285065 5.835268 2.331943 1.378341 2.272754 12 C 3.640371 7.020353 3.739187 2.415554 2.713437 13 H 4.280010 7.626676 4.152717 3.251722 3.730666 14 H 4.027838 7.616812 4.372118 2.623294 2.509980 15 H 3.966843 6.858377 4.037452 2.804403 2.944049 16 C 2.926281 2.188959 3.076001 3.612658 3.975381 17 O 3.246210 2.965499 3.149497 3.644869 4.075532 18 O 3.426204 3.000945 3.950660 3.853488 3.808874 19 C 4.221483 4.330092 4.798780 4.151273 3.771528 20 H 5.036930 4.831790 5.705091 4.998901 4.479936 21 H 4.750737 4.491434 5.126456 4.659344 4.400812 22 H 3.839423 4.939219 4.528823 3.429912 2.847715 11 12 13 14 15 11 O 0.000000 12 C 1.449369 0.000000 13 H 2.000859 1.095270 0.000000 14 H 2.102238 1.094917 1.816105 0.000000 15 H 2.072211 1.094968 1.813133 1.804697 0.000000 16 C 4.350598 5.297506 6.064523 5.827275 4.980336 17 O 4.040530 4.795369 5.483337 5.471816 4.308835 18 O 4.876359 5.687550 6.605906 5.987324 5.358942 19 C 5.092667 5.547823 6.543774 5.743504 5.025969 20 H 6.048833 6.489659 7.519120 6.570904 5.997615 21 H 5.367798 5.704400 6.630217 6.036984 5.012258 22 H 4.381680 4.696000 5.741758 4.768581 4.223904 16 17 18 19 20 16 C 0.000000 17 O 1.205923 0.000000 18 O 1.377697 2.269124 0.000000 19 C 2.428856 2.729581 1.452044 0.000000 20 H 3.242339 3.723685 2.002494 1.095168 0.000000 21 H 2.602550 2.483267 2.106685 1.094408 1.815514 22 H 2.873618 3.030784 2.070376 1.097061 1.815762 21 22 21 H 0.000000 22 H 1.807850 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3450505 0.6465974 0.5557666 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6468167993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000344 -0.000098 -0.000041 Rot= 1.000000 0.000006 -0.000001 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210920388063 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.31D-08 Max=2.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.60D-08 NDo= 69 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 -0.000084271 -0.000146930 0.000289218 2 1 -0.000110860 0.000019114 0.000007002 3 6 -0.000459087 -0.000974094 0.001206992 4 1 -0.000054840 -0.000086510 0.000095070 5 6 0.002133044 0.000354053 -0.000784552 6 6 -0.000508690 -0.001107763 0.001016634 7 1 0.000251155 0.000076899 -0.000185650 8 1 -0.000045264 -0.000155104 0.000095702 9 6 -0.001141206 0.000098231 -0.000229620 10 8 -0.002117565 0.001674014 -0.001518767 11 8 -0.002108249 -0.000141028 -0.000911474 12 6 -0.001280550 -0.000366856 -0.001050629 13 1 -0.000130368 -0.000053821 -0.000104975 14 1 -0.000081373 -0.000034595 -0.000096265 15 1 -0.000092413 -0.000019022 -0.000079146 16 6 0.002361983 0.000246930 0.000115906 17 8 0.002790228 0.001574425 0.000875918 18 8 0.002427545 -0.001045617 0.000497790 19 6 -0.001263820 0.000029382 0.000589044 20 1 -0.000197664 -0.000127219 0.000028006 21 1 -0.000187705 -0.000002094 0.000046386 22 1 -0.000100029 0.000187604 0.000097410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790228 RMS 0.000920446 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002585457 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.50453 # 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 1.643335 2.012817 0.095074 2 1 0 1.996248 3.041377 0.060850 3 6 0 0.469259 1.622078 -0.714951 4 1 0 0.612099 1.489802 -1.789851 5 6 0 2.186860 1.051063 0.853588 6 6 0 -0.632517 1.270030 -0.040694 7 1 0 3.034504 1.194158 1.522228 8 1 0 -0.764302 1.527559 1.022302 9 6 0 -1.642711 0.320998 -0.533269 10 8 0 -1.613369 -0.424869 -1.484982 11 8 0 -2.638245 0.274923 0.418906 12 6 0 -3.605397 -0.800027 0.319149 13 1 0 -4.408334 -0.466517 0.985249 14 1 0 -3.949874 -0.915377 -0.713750 15 1 0 -3.134100 -1.719860 0.680712 16 6 0 1.666528 -0.348877 0.786157 17 8 0 1.030960 -0.993964 1.582538 18 8 0 2.041630 -0.843900 -0.443532 19 6 0 1.646553 -2.198266 -0.787485 20 1 0 2.373025 -2.473484 -1.559403 21 1 0 1.706598 -2.855425 0.085609 22 1 0 0.624533 -2.159087 -1.184330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087959 0.000000 3 C 1.478943 2.224404 0.000000 4 H 2.211319 2.783585 1.092387 0.000000 5 C 1.340050 2.150841 2.395105 3.108075 0.000000 6 C 2.397846 3.171496 1.338831 2.157990 2.965902 7 H 2.154604 2.574067 3.430534 4.114038 1.089062 8 H 2.625252 3.291910 2.132758 3.131152 2.994140 9 C 3.749022 4.582080 2.487214 2.833597 4.137872 10 O 4.364059 5.237727 3.019979 2.951545 4.699896 11 O 4.632178 5.409251 3.571700 4.113305 4.906423 12 C 5.959152 6.797171 4.851677 5.241991 6.104294 13 H 6.600167 7.360605 5.571698 6.060785 6.768823 14 H 6.364944 7.184168 5.095823 5.268252 6.631964 15 H 6.090955 7.026669 5.108876 5.517212 6.001710 16 C 2.460840 3.482615 2.751625 3.335923 1.495033 17 O 3.410027 4.419422 3.526703 4.209222 2.459595 18 O 2.934206 3.918142 2.937186 3.049967 2.300977 19 C 4.302574 5.319381 3.998288 3.959379 3.680107 20 H 4.837007 5.760284 4.594676 4.342995 4.275466 21 H 4.868662 5.903963 4.713802 4.857600 4.010123 22 H 4.481028 5.520589 3.813349 3.698811 4.110844 6 7 8 9 10 6 C 0.000000 7 H 3.986919 0.000000 8 H 1.101658 3.846038 0.000000 9 C 1.470981 5.183031 2.155735 0.000000 10 O 2.433253 5.767779 3.289280 1.209519 0.000000 11 O 2.285699 5.851700 2.333420 1.378350 2.272635 12 C 3.640418 7.036509 3.739505 2.415668 2.713634 13 H 4.280765 7.644738 4.154116 3.251883 3.730362 14 H 4.029128 7.630942 4.373750 2.623776 2.508915 15 H 3.964567 6.873960 4.034644 2.804121 2.946159 16 C 2.930896 2.189547 3.079888 3.625008 3.990184 17 O 3.244643 2.967441 3.145617 3.654351 4.089746 18 O 3.432498 3.000615 3.955470 3.865153 3.823509 19 C 4.216745 4.332404 4.792632 4.150973 3.776047 20 H 5.035241 4.835866 5.702312 4.998822 4.482599 21 H 4.744132 4.497369 5.117938 4.657310 4.404149 22 H 3.827130 4.937375 4.515468 3.422733 2.847123 11 12 13 14 15 11 O 0.000000 12 C 1.449431 0.000000 13 H 2.000922 1.095274 0.000000 14 H 2.102402 1.094920 1.816111 0.000000 15 H 2.072094 1.094962 1.813087 1.804773 0.000000 16 C 4.365212 5.311763 6.079262 5.840772 4.993670 17 O 4.053046 4.809321 5.497351 5.485237 4.322955 18 O 4.888435 5.698467 6.617089 5.998020 5.368371 19 C 5.092302 5.546413 6.542415 5.742059 5.023855 20 H 6.048163 6.486212 7.515983 6.566725 5.992870 21 H 5.365428 5.700569 6.626358 6.033111 5.007595 22 H 4.374985 4.690395 5.735993 4.763766 4.218842 16 17 18 19 20 16 C 0.000000 17 O 1.205947 0.000000 18 O 1.377637 2.269126 0.000000 19 C 2.428372 2.728793 1.452135 0.000000 20 H 3.242645 3.723159 2.002632 1.095155 0.000000 21 H 2.602913 2.482402 2.106767 1.094421 1.815508 22 H 2.871487 3.029564 2.070426 1.097062 1.815695 21 22 21 H 0.000000 22 H 1.807898 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3468746 0.6443040 0.5542122 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.4890235755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000349 -0.000090 -0.000053 Rot= 1.000000 0.000006 0.000002 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211281574737 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.30D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=2.58D-08 NDo= 69 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 -0.000094147 -0.000150533 0.000222597 2 1 -0.000103906 0.000016066 0.000000363 3 6 -0.000477073 -0.000900923 0.001129761 4 1 -0.000061552 -0.000073189 0.000087403 5 6 0.001994492 0.000347144 -0.000785936 6 6 -0.000478659 -0.001079924 0.001000349 7 1 0.000235103 0.000076486 -0.000181208 8 1 -0.000037491 -0.000155719 0.000095225 9 6 -0.001090741 0.000097919 -0.000189596 10 8 -0.002025475 0.001665071 -0.001442835 11 8 -0.001996345 -0.000181408 -0.000818043 12 6 -0.001279376 -0.000312163 -0.001084695 13 1 -0.000131405 -0.000046289 -0.000110930 14 1 -0.000076732 -0.000023880 -0.000101204 15 1 -0.000100356 -0.000019153 -0.000083145 16 6 0.002262558 0.000226994 0.000116111 17 8 0.002776910 0.001451140 0.000887447 18 8 0.002319635 -0.001020021 0.000487837 19 6 -0.001180081 0.000026140 0.000596371 20 1 -0.000186555 -0.000121683 0.000031595 21 1 -0.000178076 0.000000023 0.000048278 22 1 -0.000090730 0.000177901 0.000094255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776910 RMS 0.000886360 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002632213 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.68171 # 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 1.642892 2.012285 0.095777 2 1 0 1.991541 3.042365 0.060693 3 6 0 0.467310 1.618624 -0.710606 4 1 0 0.609048 1.486617 -1.785888 5 6 0 2.194568 1.052338 0.850505 6 6 0 -0.634340 1.265802 -0.036744 7 1 0 3.045705 1.197772 1.514083 8 1 0 -0.765889 1.520212 1.026919 9 6 0 -1.646967 0.321414 -0.533911 10 8 0 -1.619288 -0.419949 -1.489226 11 8 0 -2.644049 0.274323 0.416601 12 6 0 -3.610486 -0.801163 0.314770 13 1 0 -4.414607 -0.468528 0.979883 14 1 0 -3.953419 -0.916271 -0.718676 15 1 0 -3.139036 -1.720773 0.676683 16 6 0 1.675348 -0.347994 0.786612 17 8 0 1.039217 -0.989813 1.585220 18 8 0 2.048413 -0.846845 -0.442088 19 6 0 1.642030 -2.198204 -0.785077 20 1 0 2.364883 -2.479390 -1.558220 21 1 0 1.698390 -2.855641 0.088071 22 1 0 0.619682 -2.150969 -1.180192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088050 0.000000 3 C 1.478923 2.223785 0.000000 4 H 2.210389 2.782355 1.092586 0.000000 5 C 1.339948 2.150635 2.396073 3.106934 0.000000 6 C 2.400121 3.171896 1.338733 2.157377 2.972456 7 H 2.154741 2.574126 3.431396 4.112242 1.089000 8 H 2.628952 3.294535 2.132946 3.131048 3.002388 9 C 3.752163 4.582126 2.486794 2.831033 4.148283 10 O 4.366900 5.237171 3.019258 2.947623 4.710357 11 O 4.636949 5.410861 3.571876 4.111356 4.919938 12 C 5.963340 6.798527 4.851308 5.239386 6.117280 13 H 6.605253 7.362745 5.571990 6.058811 6.783138 14 H 6.368553 7.184759 5.095940 5.265825 6.643454 15 H 6.094260 7.027784 5.107041 5.513595 6.013957 16 C 2.459517 3.481590 2.751110 3.334749 1.494858 17 O 3.405210 4.414698 3.521624 4.205011 2.458662 18 O 2.937409 3.921987 2.941177 3.053296 2.301967 19 C 4.301641 5.319873 3.994207 3.955576 3.680550 20 H 4.840674 5.766285 4.594883 4.343271 4.278325 21 H 4.868248 5.905350 4.708767 4.853205 4.012455 22 H 4.473001 5.512940 3.801783 3.687684 4.106723 6 7 8 9 10 6 C 0.000000 7 H 3.994048 0.000000 8 H 1.101548 3.856105 0.000000 9 C 1.471210 5.194560 2.156295 0.000000 10 O 2.433430 5.779190 3.289909 1.209550 0.000000 11 O 2.286369 5.867752 2.334997 1.378354 2.272515 12 C 3.640515 7.052585 3.740009 2.415749 2.713779 13 H 4.281571 7.662779 4.155773 3.251985 3.729969 14 H 4.030230 7.644744 4.375374 2.624065 2.507638 15 H 3.962588 6.889859 4.032180 2.803985 2.948379 16 C 2.935457 2.190087 3.083436 3.637261 4.004902 17 O 3.243356 2.969272 3.141709 3.664098 4.104219 18 O 3.438712 3.000276 3.959954 3.876738 3.838068 19 C 4.212030 4.334638 4.786232 4.150790 3.780769 20 H 5.033556 4.839843 5.699254 4.998865 4.485496 21 H 4.737457 4.503212 5.109031 4.655315 4.407659 22 H 3.815018 4.935460 4.502079 3.415853 2.846914 11 12 13 14 15 11 O 0.000000 12 C 1.449496 0.000000 13 H 2.000998 1.095277 0.000000 14 H 2.102574 1.094927 1.816114 0.000000 15 H 2.071971 1.094956 1.813044 1.804845 0.000000 16 C 4.379655 5.326165 6.094213 5.854216 5.007484 17 O 4.065730 4.823833 5.512021 5.499068 4.337919 18 O 4.900363 5.709470 6.628405 6.008602 5.378198 19 C 5.091943 5.545296 6.541384 5.740801 5.022277 20 H 6.047499 6.483021 7.513123 6.562706 5.988606 21 H 5.362964 5.697055 6.622868 6.029506 5.003507 22 H 4.368493 4.685212 5.730672 4.759278 4.214382 16 17 18 19 20 16 C 0.000000 17 O 1.205972 0.000000 18 O 1.377583 2.269117 0.000000 19 C 2.427878 2.727984 1.452225 0.000000 20 H 3.242922 3.722559 2.002775 1.095140 0.000000 21 H 2.603226 2.481386 2.106856 1.094435 1.815503 22 H 2.869402 3.028498 2.070461 1.097061 1.815624 21 22 21 H 0.000000 22 H 1.807946 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3486810 0.6420131 0.5526541 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3303461822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000354 -0.000081 -0.000066 Rot= 1.000000 0.000006 0.000005 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211629429418 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.29D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=2.56D-08 NDo= 69 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 -0.000102438 -0.000152562 0.000163855 2 1 -0.000097455 0.000013417 -0.000005413 3 6 -0.000491042 -0.000833382 0.001058738 4 1 -0.000067242 -0.000061106 0.000080510 5 6 0.001866537 0.000339496 -0.000785637 6 6 -0.000449875 -0.001053854 0.000982761 7 1 0.000220290 0.000075698 -0.000176934 8 1 -0.000030438 -0.000156061 0.000094386 9 6 -0.001042464 0.000096070 -0.000153358 10 8 -0.001940608 0.001652939 -0.001371132 11 8 -0.001888804 -0.000219691 -0.000730323 12 6 -0.001278128 -0.000259253 -0.001114451 13 1 -0.000132168 -0.000038928 -0.000116236 14 1 -0.000072519 -0.000013656 -0.000105492 15 1 -0.000107890 -0.000019165 -0.000086816 16 6 0.002166807 0.000209158 0.000115385 17 8 0.002759830 0.001338539 0.000897514 18 8 0.002208253 -0.000991135 0.000473726 19 6 -0.001095609 0.000020306 0.000602718 20 1 -0.000175115 -0.000116452 0.000035078 21 1 -0.000168183 0.000002008 0.000050204 22 1 -0.000081738 0.000167615 0.000090915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759830 RMS 0.000854112 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002665500 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.85890 # 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 1.642401 2.011726 0.096281 2 1 0 1.986958 3.043250 0.060268 3 6 0 0.465239 1.615309 -0.706381 4 1 0 0.605627 1.483878 -1.782105 5 6 0 2.202055 1.053632 0.847310 6 6 0 -0.636115 1.261519 -0.032722 7 1 0 3.056625 1.201477 1.505836 8 1 0 -0.767207 1.512585 1.031679 9 6 0 -1.651188 0.321836 -0.534432 10 8 0 -1.625177 -0.414888 -1.493417 11 8 0 -2.649743 0.273586 0.414472 12 6 0 -3.615759 -0.802127 0.310115 13 1 0 -4.421150 -0.470258 0.974075 14 1 0 -3.956903 -0.916710 -0.723991 15 1 0 -3.144518 -1.721716 0.672331 16 6 0 1.684109 -0.347149 0.787080 17 8 0 1.047726 -0.985839 1.588030 18 8 0 2.055100 -0.849809 -0.440640 19 6 0 1.637685 -2.198168 -0.782554 20 1 0 2.356990 -2.485264 -1.556814 21 1 0 1.690364 -2.855767 0.090720 22 1 0 0.615112 -2.143056 -1.176054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088144 0.000000 3 C 1.478892 2.223150 0.000000 4 H 2.209492 2.781017 1.092779 0.000000 5 C 1.339852 2.150415 2.397074 3.106045 0.000000 6 C 2.402309 3.172338 1.338643 2.156782 2.978738 7 H 2.154850 2.574098 3.432264 4.110680 1.088946 8 H 2.632551 3.297271 2.133149 3.130955 3.010173 9 C 3.755164 4.582125 2.486343 2.828471 4.158391 10 O 4.369515 5.236428 3.018437 2.943661 4.720515 11 O 4.641647 5.412532 3.572065 4.109403 4.933129 12 C 5.967558 6.799984 4.850959 5.236727 6.130202 13 H 6.610403 7.365028 5.572281 6.056704 6.797438 14 H 6.371875 7.185112 5.095760 5.262994 6.654622 15 H 6.097952 7.029336 5.105578 5.510324 6.026526 16 C 2.458300 3.480629 2.750874 3.334141 1.494685 17 O 3.400640 4.410190 3.517042 4.201520 2.457760 18 O 2.940576 3.925743 2.945349 3.057220 2.302932 19 C 4.300649 5.320226 3.990368 3.952430 3.680920 20 H 4.844200 5.772031 4.595286 4.344205 4.281074 21 H 4.867733 5.906547 4.703915 4.849397 4.014680 22 H 4.465017 5.505291 3.790562 3.677233 4.102585 6 7 8 9 10 6 C 0.000000 7 H 4.000886 0.000000 8 H 1.101439 3.865656 0.000000 9 C 1.471424 5.205762 2.156852 0.000000 10 O 2.433560 5.790287 3.290498 1.209583 0.000000 11 O 2.287071 5.883425 2.336666 1.378354 2.272394 12 C 3.640666 7.068584 3.740695 2.415800 2.713871 13 H 4.282427 7.680793 4.157678 3.252029 3.729484 14 H 4.031150 7.658225 4.376987 2.624167 2.506150 15 H 3.960918 6.906081 4.030067 2.804000 2.950705 16 C 2.939953 2.190583 3.086646 3.649403 4.019531 17 O 3.242341 2.970990 3.137774 3.674098 4.118945 18 O 3.444813 2.999932 3.964094 3.888203 3.852523 19 C 4.207356 4.336785 4.779605 4.150743 3.785721 20 H 5.031890 4.843694 5.695936 4.999057 4.488667 21 H 4.730728 4.508930 5.099760 4.653380 4.411371 22 H 3.803144 4.933499 4.488719 3.409324 2.847135 11 12 13 14 15 11 O 0.000000 12 C 1.449564 0.000000 13 H 2.001085 1.095279 0.000000 14 H 2.102753 1.094935 1.816115 0.000000 15 H 2.071841 1.094949 1.813005 1.804915 0.000000 16 C 4.393908 5.340702 6.109363 5.867602 5.021776 17 O 4.078562 4.838895 5.527329 5.513305 4.353725 18 O 4.912106 5.720538 6.639826 6.019049 5.388409 19 C 5.091609 5.544505 6.540711 5.739772 5.021271 20 H 6.046867 6.480131 7.510581 6.558902 5.984871 21 H 5.360429 5.693901 6.619786 6.026219 5.000042 22 H 4.362249 4.680498 5.725840 4.755166 4.210566 16 17 18 19 20 16 C 0.000000 17 O 1.205998 0.000000 18 O 1.377533 2.269099 0.000000 19 C 2.427381 2.727172 1.452313 0.000000 20 H 3.243168 3.721893 2.002921 1.095126 0.000000 21 H 2.603482 2.480232 2.106951 1.094450 1.815497 22 H 2.867391 3.027617 2.070480 1.097057 1.815550 21 22 21 H 0.000000 22 H 1.807993 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3504685 0.6397255 0.5510932 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1708190964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000357 -0.000073 -0.000077 Rot= 1.000000 0.000007 0.000008 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211964726489 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.55D-08 NDo= 69 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 -0.000109343 -0.000153254 0.000112248 2 1 -0.000091479 0.000011119 -0.000010413 3 6 -0.000501422 -0.000771214 0.000993457 4 1 -0.000072018 -0.000050164 0.000074329 5 6 0.001748222 0.000331313 -0.000783628 6 6 -0.000422178 -0.001029673 0.000964121 7 1 0.000206589 0.000074605 -0.000172777 8 1 -0.000024025 -0.000156190 0.000093234 9 6 -0.000996322 0.000092853 -0.000120684 10 8 -0.001862502 0.001638201 -0.001303649 11 8 -0.001785742 -0.000255778 -0.000648280 12 6 -0.001276576 -0.000208105 -0.001139959 13 1 -0.000132640 -0.000031752 -0.000120892 14 1 -0.000068708 -0.000003923 -0.000109133 15 1 -0.000114989 -0.000019037 -0.000090176 16 6 0.002074666 0.000193271 0.000113862 17 8 0.002739500 0.001235660 0.000905951 18 8 0.002094629 -0.000959194 0.000456090 19 6 -0.001010998 0.000012099 0.000608244 20 1 -0.000163450 -0.000111550 0.000038449 21 1 -0.000158104 0.000003851 0.000052159 22 1 -0.000073109 0.000156862 0.000087447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739500 RMS 0.000823612 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002685499 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.03608 # 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 1.641867 2.011146 0.096598 2 1 0 1.982495 3.044041 0.059593 3 6 0 0.463055 1.612128 -0.702269 4 1 0 0.601862 1.481569 -1.778494 5 6 0 2.209329 1.054941 0.844009 6 6 0 -0.637839 1.257178 -0.028635 7 1 0 3.067272 1.205259 1.497493 8 1 0 -0.768262 1.504681 1.036569 9 6 0 -1.655370 0.322259 -0.534837 10 8 0 -1.631040 -0.409695 -1.497554 11 8 0 -2.655322 0.272711 0.412521 12 6 0 -3.621218 -0.802912 0.305189 13 1 0 -4.427955 -0.471691 0.967838 14 1 0 -3.960336 -0.916683 -0.729685 15 1 0 -3.150551 -1.722686 0.667659 16 6 0 1.692803 -0.346339 0.787557 17 8 0 1.056475 -0.982036 1.590968 18 8 0 2.061665 -0.852776 -0.439202 19 6 0 1.633542 -2.198168 -0.779919 20 1 0 2.349390 -2.491103 -1.555174 21 1 0 1.682557 -2.855801 0.093564 22 1 0 0.610844 -2.135403 -1.171926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088241 0.000000 3 C 1.478851 2.222500 0.000000 4 H 2.208627 2.779573 1.092965 0.000000 5 C 1.339762 2.150181 2.398104 3.105395 0.000000 6 C 2.404415 3.172824 1.338559 2.156204 2.984756 7 H 2.154933 2.573989 3.433138 4.109341 1.088900 8 H 2.636053 3.300118 2.133365 3.130871 3.017514 9 C 3.758034 4.582085 2.485864 2.825912 4.168205 10 O 4.371924 5.235517 3.017529 2.939670 4.730382 11 O 4.646267 5.414256 3.572264 4.107448 4.945997 12 C 5.971808 6.801541 4.850636 5.234022 6.143062 13 H 6.615608 7.367438 5.572570 6.054471 6.811716 14 H 6.374921 7.185231 5.095295 5.259779 6.665477 15 H 6.102039 7.031329 5.104491 5.507405 6.039422 16 C 2.457183 3.479731 2.750900 3.334069 1.494514 17 O 3.396316 4.405896 3.512943 4.198725 2.456888 18 O 2.943698 3.929408 2.949662 3.061682 2.303870 19 C 4.299613 5.320461 3.986781 3.949935 3.681222 20 H 4.847596 5.777534 4.595891 4.345785 4.283705 21 H 4.867118 5.907559 4.699247 4.846162 4.016785 22 H 4.457132 5.497700 3.779736 3.667491 4.098469 6 7 8 9 10 6 C 0.000000 7 H 4.007444 0.000000 8 H 1.101330 3.874717 0.000000 9 C 1.471626 5.216646 2.157406 0.000000 10 O 2.433647 5.801079 3.291049 1.209617 0.000000 11 O 2.287800 5.898719 2.338414 1.378349 2.272271 12 C 3.640873 7.084506 3.741558 2.415825 2.713910 13 H 4.283331 7.698774 4.159822 3.252017 3.728905 14 H 4.031889 7.671391 4.378584 2.624084 2.504452 15 H 3.959562 6.922630 4.028311 2.804169 2.953134 16 C 2.944372 2.191034 3.089519 3.661422 4.034065 17 O 3.241588 2.972591 3.133814 3.684337 4.133919 18 O 3.450767 2.999590 3.967870 3.899513 3.866847 19 C 4.202740 4.338837 4.772776 4.150851 3.790928 20 H 5.030256 4.847393 5.692379 4.999420 4.492149 21 H 4.723957 4.514495 5.090146 4.651528 4.415316 22 H 3.791560 4.931517 4.475444 3.403191 2.847832 11 12 13 14 15 11 O 0.000000 12 C 1.449634 0.000000 13 H 2.001185 1.095279 0.000000 14 H 2.102940 1.094947 1.816114 0.000000 15 H 2.071704 1.094941 1.812969 1.804983 0.000000 16 C 4.407955 5.355367 6.124695 5.880927 5.036545 17 O 4.091524 4.854495 5.543258 5.527938 4.370369 18 O 4.923628 5.731645 6.651327 6.029342 5.398988 19 C 5.091317 5.544069 6.540422 5.739007 5.020867 20 H 6.046291 6.477584 7.508397 6.555370 5.981705 21 H 5.357846 5.691148 6.617151 6.023302 4.997245 22 H 4.356297 4.676296 5.721540 4.751478 4.207433 16 17 18 19 20 16 C 0.000000 17 O 1.206024 0.000000 18 O 1.377488 2.269075 0.000000 19 C 2.426884 2.726369 1.452397 0.000000 20 H 3.243379 3.721172 2.003072 1.095111 0.000000 21 H 2.603677 2.478950 2.107053 1.094466 1.815491 22 H 2.865478 3.026950 2.070483 1.097051 1.815474 21 22 21 H 0.000000 22 H 1.808040 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3522361 0.6374418 0.5495305 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0104915529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000359 -0.000065 -0.000089 Rot= 1.000000 0.000007 0.000011 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212288198809 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.55D-08 NDo= 69 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 -0.000115063 -0.000152828 0.000067085 2 1 -0.000085953 0.000009132 -0.000014718 3 6 -0.000508627 -0.000714120 0.000933446 4 1 -0.000075986 -0.000040266 0.000068802 5 6 0.001638662 0.000322787 -0.000779917 6 6 -0.000395456 -0.001007440 0.000944631 7 1 0.000193891 0.000073268 -0.000168697 8 1 -0.000018185 -0.000156158 0.000091809 9 6 -0.000952270 0.000088448 -0.000091367 10 8 -0.001790701 0.001621380 -0.001240340 11 8 -0.001687232 -0.000289606 -0.000571838 12 6 -0.001274523 -0.000158702 -0.001161301 13 1 -0.000132812 -0.000024771 -0.000124905 14 1 -0.000065273 0.000005319 -0.000112135 15 1 -0.000121633 -0.000018755 -0.000093244 16 6 0.001986082 0.000179166 0.000111688 17 8 0.002716398 0.001141573 0.000912625 18 8 0.001979938 -0.000924514 0.000435555 19 6 -0.000926808 0.000001767 0.000613087 20 1 -0.000151659 -0.000106987 0.000041701 21 1 -0.000147911 0.000005543 0.000054131 22 1 -0.000064881 0.000145765 0.000083903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716398 RMS 0.000794785 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002693455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.21326 # 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 1.641293 2.010546 0.096743 2 1 0 1.978148 3.044745 0.058686 3 6 0 0.460769 1.609076 -0.698265 4 1 0 0.597776 1.479674 -1.775044 5 6 0 2.216393 1.056263 0.840608 6 6 0 -0.639509 1.252777 -0.024490 7 1 0 3.077653 1.209102 1.489062 8 1 0 -0.769064 1.496507 1.041577 9 6 0 -1.659510 0.322678 -0.535131 10 8 0 -1.636884 -0.404378 -1.501638 11 8 0 -2.660778 0.271697 0.410746 12 6 0 -3.626860 -0.803510 0.300003 13 1 0 -4.435010 -0.472813 0.961191 14 1 0 -3.963728 -0.916183 -0.735740 15 1 0 -3.157135 -1.723678 0.662671 16 6 0 1.701422 -0.345559 0.788040 17 8 0 1.065456 -0.978398 1.594029 18 8 0 2.068081 -0.855733 -0.437786 19 6 0 1.629622 -2.198218 -0.777171 20 1 0 2.342123 -2.496908 -1.553292 21 1 0 1.675007 -2.855743 0.096610 22 1 0 0.606893 -2.128061 -1.167821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088341 0.000000 3 C 1.478801 2.221837 0.000000 4 H 2.207790 2.778028 1.093146 0.000000 5 C 1.339676 2.149936 2.399156 3.104969 0.000000 6 C 2.406443 3.173358 1.338482 2.155643 2.990517 7 H 2.154993 2.573805 3.434015 4.108209 1.088862 8 H 2.639464 3.303073 2.133591 3.130797 3.024427 9 C 3.760779 4.582011 2.485360 2.823360 4.177730 10 O 4.374142 5.234455 3.016546 2.935661 4.739972 11 O 4.650807 5.416030 3.572470 4.105492 4.958541 12 C 5.976091 6.803192 4.850343 5.231281 6.155861 13 H 6.620861 7.369961 5.572854 6.052117 6.825963 14 H 6.377698 7.185121 5.094557 5.256197 6.676026 15 H 6.106523 7.033761 5.103786 5.504841 6.052648 16 C 2.456164 3.478893 2.751167 3.334503 1.494344 17 O 3.392233 4.401814 3.509313 4.196605 2.456043 18 O 2.946765 3.932976 2.954079 3.066624 2.304781 19 C 4.298553 5.320600 3.983457 3.948081 3.681461 20 H 4.850869 5.782809 4.596702 4.348003 4.286210 21 H 4.866406 5.908392 4.694764 4.843486 4.018759 22 H 4.449402 5.490226 3.769354 3.658491 4.094411 6 7 8 9 10 6 C 0.000000 7 H 4.013731 0.000000 8 H 1.101221 3.883307 0.000000 9 C 1.471815 5.227219 2.157957 0.000000 10 O 2.433698 5.811580 3.291567 1.209652 0.000000 11 O 2.288553 5.913635 2.340233 1.378340 2.272146 12 C 3.641137 7.100350 3.742594 2.415826 2.713894 13 H 4.284279 7.716708 4.162192 3.251951 3.728232 14 H 4.032455 7.684246 4.380161 2.623822 2.502548 15 H 3.958524 6.939503 4.026915 2.804494 2.955664 16 C 2.948701 2.191441 3.092053 3.673307 4.048502 17 O 3.241087 2.974073 3.129827 3.694801 4.149132 18 O 3.456540 2.999254 3.971264 3.910635 3.881014 19 C 4.198195 4.340788 4.765766 4.151130 3.796416 20 H 5.028668 4.850922 5.688602 4.999978 4.495981 21 H 4.717158 4.519879 5.080209 4.649781 4.419526 22 H 3.780316 4.929537 4.462308 3.397499 2.849045 11 12 13 14 15 11 O 0.000000 12 C 1.449707 0.000000 13 H 2.001295 1.095279 0.000000 14 H 2.103133 1.094961 1.816111 0.000000 15 H 2.071560 1.094933 1.812937 1.805047 0.000000 16 C 4.421781 5.370148 6.140193 5.894188 5.051783 17 O 4.104597 4.870618 5.559786 5.542958 4.387841 18 O 4.934898 5.742771 6.662879 6.039467 5.409919 19 C 5.091086 5.544016 6.540541 5.738545 5.021093 20 H 6.045795 6.475420 7.506604 6.552163 5.979149 21 H 5.355240 5.688833 6.614995 6.020801 4.995157 22 H 4.350677 4.672645 5.717807 4.748255 4.205013 16 17 18 19 20 16 C 0.000000 17 O 1.206050 0.000000 18 O 1.377448 2.269048 0.000000 19 C 2.426393 2.725589 1.452479 0.000000 20 H 3.243553 3.720401 2.003225 1.095097 0.000000 21 H 2.603804 2.477547 2.107161 1.094484 1.815485 22 H 2.863686 3.026520 2.070469 1.097042 1.815395 21 22 21 H 0.000000 22 H 1.808086 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3539828 0.6351631 0.5479668 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8494256989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000360 -0.000058 -0.000099 Rot= 1.000000 0.000008 0.000014 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212600543280 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.55D-08 NDo= 69 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 -0.000119795 -0.000151471 0.000027724 2 1 -0.000080849 0.000007416 -0.000018402 3 6 -0.000513058 -0.000661784 0.000878256 4 1 -0.000079237 -0.000031314 0.000063869 5 6 0.001537047 0.000314074 -0.000774542 6 6 -0.000369641 -0.000987147 0.000924446 7 1 0.000182099 0.000071745 -0.000164662 8 1 -0.000012855 -0.000156012 0.000090149 9 6 -0.000910270 0.000083028 -0.000065218 10 8 -0.001724760 0.001602942 -0.001181121 11 8 -0.001593312 -0.000321147 -0.000500892 12 6 -0.001271805 -0.000111036 -0.001178580 13 1 -0.000132677 -0.000017996 -0.000128280 14 1 -0.000062189 0.000014072 -0.000114516 15 1 -0.000127807 -0.000018305 -0.000096036 16 6 0.001901007 0.000166675 0.000108997 17 8 0.002690973 0.001055400 0.000917450 18 8 0.001865283 -0.000887467 0.000412733 19 6 -0.000843554 -0.000010429 0.000617355 20 1 -0.000139842 -0.000102765 0.000044826 21 1 -0.000137676 0.000007078 0.000056106 22 1 -0.000057082 0.000134440 0.000080337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690973 RMS 0.000767564 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002691946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.39045 # 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 1.640680 2.009933 0.096727 2 1 0 1.973914 3.045371 0.057564 3 6 0 0.458390 1.606149 -0.694366 4 1 0 0.593393 1.478178 -1.771747 5 6 0 2.223254 1.057595 0.837116 6 6 0 -0.641122 1.248311 -0.020295 7 1 0 3.087771 1.212996 1.480554 8 1 0 -0.769618 1.488065 1.046689 9 6 0 -1.663604 0.323086 -0.535320 10 8 0 -1.642713 -0.398943 -1.505670 11 8 0 -2.666108 0.270545 0.409144 12 6 0 -3.632685 -0.803915 0.294567 13 1 0 -4.442302 -0.473611 0.954151 14 1 0 -3.967088 -0.915203 -0.742141 15 1 0 -3.164270 -1.724687 0.657371 16 6 0 1.709958 -0.344807 0.788525 17 8 0 1.074656 -0.974918 1.597211 18 8 0 2.074326 -0.858665 -0.436404 19 6 0 1.625943 -2.198326 -0.774312 20 1 0 2.335225 -2.502681 -1.551160 21 1 0 1.667751 -2.855592 0.099867 22 1 0 0.603275 -2.121079 -1.163746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088444 0.000000 3 C 1.478743 2.221165 0.000000 4 H 2.206981 2.776384 1.093321 0.000000 5 C 1.339595 2.149680 2.400228 3.104754 0.000000 6 C 2.408398 3.173940 1.338411 2.155098 2.996026 7 H 2.155031 2.573553 3.434893 4.107274 1.088830 8 H 2.642784 3.306136 2.133827 3.130731 3.030925 9 C 3.763407 4.581908 2.484835 2.820820 4.186974 10 O 4.376189 5.233258 3.015500 2.931646 4.749299 11 O 4.655265 5.417847 3.572682 4.103536 4.970761 12 C 5.980406 6.804934 4.850081 5.228512 6.168598 13 H 6.626148 7.372580 5.573131 6.049646 6.840170 14 H 6.380218 7.184788 5.093560 5.252271 6.686278 15 H 6.111403 7.036629 5.103462 5.502634 6.066203 16 C 2.455236 3.478115 2.751657 3.335413 1.494177 17 O 3.388387 4.397942 3.506139 4.195136 2.455225 18 O 2.949768 3.936443 2.958564 3.071992 2.305664 19 C 4.297484 5.320663 3.980402 3.946861 3.681644 20 H 4.854030 5.787868 4.597726 4.350847 4.288586 21 H 4.865601 5.909051 4.690468 4.841357 4.020592 22 H 4.441876 5.482923 3.759459 3.650261 4.090446 6 7 8 9 10 6 C 0.000000 7 H 4.019755 0.000000 8 H 1.101112 3.891446 0.000000 9 C 1.471993 5.237485 2.158504 0.000000 10 O 2.433715 5.821800 3.292056 1.209687 0.000000 11 O 2.289326 5.928174 2.342113 1.378327 2.272018 12 C 3.641459 7.116110 3.743797 2.415807 2.713825 13 H 4.285269 7.734581 4.164775 3.251832 3.727465 14 H 4.032854 7.696794 4.381715 2.623390 2.500444 15 H 3.957805 6.956696 4.025879 2.804975 2.958290 16 C 2.952929 2.191807 3.094247 3.685047 4.062839 17 O 3.240827 2.975434 3.125812 3.705478 4.164577 18 O 3.462102 2.998929 3.974258 3.921536 3.895004 19 C 4.193737 4.342634 4.758596 4.151597 3.802206 20 H 5.027139 4.854262 5.684622 5.000753 4.500197 21 H 4.710345 4.525059 5.069970 4.648159 4.424030 22 H 3.769454 4.927585 4.449357 3.392286 2.850811 11 12 13 14 15 11 O 0.000000 12 C 1.449781 0.000000 13 H 2.001417 1.095277 0.000000 14 H 2.103333 1.094977 1.816105 0.000000 15 H 2.071409 1.094924 1.812907 1.805108 0.000000 16 C 4.435374 5.385036 6.155837 5.907381 5.067481 17 O 4.117765 4.887246 5.576886 5.558355 4.406126 18 O 4.945885 5.753894 6.674455 6.049410 5.421183 19 C 5.090932 5.544371 6.541087 5.738418 5.021971 20 H 6.045404 6.473675 7.505237 6.549332 5.977235 21 H 5.352636 5.686994 6.613348 6.018762 4.993814 22 H 4.345424 4.669577 5.714672 4.745535 4.203330 16 17 18 19 20 16 C 0.000000 17 O 1.206077 0.000000 18 O 1.377413 2.269019 0.000000 19 C 2.425912 2.724842 1.452557 0.000000 20 H 3.243687 3.719588 2.003381 1.095083 0.000000 21 H 2.603858 2.476033 2.107275 1.094502 1.815478 22 H 2.862036 3.026346 2.070437 1.097031 1.815313 21 22 21 H 0.000000 22 H 1.808130 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3557073 0.6328902 0.5464033 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6876946308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000359 -0.000051 -0.000109 Rot= 1.000000 0.000008 0.000017 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212902424953 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.55D-08 NDo= 69 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 -0.000123728 -0.000149345 -0.000006426 2 1 -0.000076145 0.000005939 -0.000021532 3 6 -0.000515098 -0.000613864 0.000827452 4 1 -0.000081862 -0.000023222 0.000059476 5 6 0.001442638 0.000305305 -0.000767564 6 6 -0.000344688 -0.000968755 0.000903693 7 1 0.000171122 0.000070086 -0.000160649 8 1 -0.000007983 -0.000155787 0.000088286 9 6 -0.000870292 0.000076773 -0.000042061 10 8 -0.001664249 0.001583298 -0.001125885 11 8 -0.001503989 -0.000350399 -0.000435310 12 6 -0.001268283 -0.000065093 -0.001191911 13 1 -0.000132236 -0.000011437 -0.000131029 14 1 -0.000059431 0.000022342 -0.000116295 15 1 -0.000133499 -0.000017680 -0.000098569 16 6 0.001819414 0.000155633 0.000105923 17 8 0.002663624 0.000976324 0.000920381 18 8 0.001751677 -0.000848486 0.000388206 19 6 -0.000761705 -0.000024207 0.000621139 20 1 -0.000128092 -0.000098877 0.000047815 21 1 -0.000127465 0.000008455 0.000058065 22 1 -0.000049730 0.000123000 0.000076796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663624 RMS 0.000741891 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002684343 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.56763 # 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 1.640031 2.009309 0.096562 2 1 0 1.969788 3.045924 0.056244 3 6 0 0.455927 1.603341 -0.690567 4 1 0 0.588734 1.477064 -1.768593 5 6 0 2.229913 1.058935 0.833541 6 6 0 -0.642674 1.243777 -0.016059 7 1 0 3.097629 1.216927 1.471979 8 1 0 -0.769930 1.479359 1.051891 9 6 0 -1.667652 0.323479 -0.535409 10 8 0 -1.648532 -0.393400 -1.509651 11 8 0 -2.671305 0.269257 0.407714 12 6 0 -3.638687 -0.804121 0.288896 13 1 0 -4.449817 -0.474074 0.946743 14 1 0 -3.970426 -0.913740 -0.748866 15 1 0 -3.171948 -1.725706 0.651767 16 6 0 1.718403 -0.344079 0.789011 17 8 0 1.084064 -0.971591 1.600508 18 8 0 2.080380 -0.861559 -0.435067 19 6 0 1.622523 -2.198504 -0.771340 20 1 0 2.328730 -2.508422 -1.548771 21 1 0 1.660820 -2.855350 0.103339 22 1 0 0.599997 -2.114500 -1.159709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088548 0.000000 3 C 1.478677 2.220484 0.000000 4 H 2.206199 2.774646 1.093491 0.000000 5 C 1.339518 2.149414 2.401314 3.104738 0.000000 6 C 2.410283 3.174574 1.338346 2.154568 3.001289 7 H 2.155048 2.573240 3.435770 4.106523 1.088805 8 H 2.646019 3.309305 2.134071 3.130672 3.037020 9 C 3.765923 4.581783 2.484292 2.818294 4.195942 10 O 4.378079 5.231942 3.014401 2.927635 4.758377 11 O 4.659637 5.419701 3.572896 4.101581 4.982656 12 C 5.984751 6.806760 4.849854 5.225721 6.181269 13 H 6.631459 7.375277 5.573397 6.047064 6.854321 14 H 6.382491 7.184239 5.092318 5.248022 6.696242 15 H 6.116676 7.039925 5.103517 5.500782 6.080079 16 C 2.454396 3.477393 2.752352 3.336772 1.494013 17 O 3.384777 4.394278 3.503406 4.194294 2.454433 18 O 2.952696 3.939802 2.963082 3.077735 2.306517 19 C 4.296423 5.320669 3.977624 3.946268 3.681776 20 H 4.857090 5.792726 4.598968 4.354309 4.290829 21 H 4.864708 5.909545 4.686361 4.839764 4.022275 22 H 4.434601 5.475842 3.750092 3.642829 4.086607 6 7 8 9 10 6 C 0.000000 7 H 4.025524 0.000000 8 H 1.101004 3.899149 0.000000 9 C 1.472159 5.247453 2.159047 0.000000 10 O 2.433704 5.831750 3.292517 1.209723 0.000000 11 O 2.290113 5.942335 2.344043 1.378311 2.271886 12 C 3.641838 7.131780 3.745159 2.415769 2.713702 13 H 4.286297 7.752374 4.167556 3.251662 3.726604 14 H 4.033091 7.709040 4.383244 2.622793 2.498148 15 H 3.957404 6.974198 4.025199 2.805610 2.961007 16 C 2.957043 2.192133 3.096100 3.696632 4.077073 17 O 3.240797 2.976672 3.121767 3.716354 4.180247 18 O 3.467423 2.998620 3.976834 3.932191 3.908796 19 C 4.189375 4.344374 4.751282 4.152266 3.808320 20 H 5.025679 4.857403 5.680453 5.001764 4.504826 21 H 4.703529 4.530015 5.059448 4.646685 4.428854 22 H 3.759015 4.925683 4.436632 3.387584 2.853161 11 12 13 14 15 11 O 0.000000 12 C 1.449857 0.000000 13 H 2.001549 1.095274 0.000000 14 H 2.103538 1.094996 1.816098 0.000000 15 H 2.071251 1.094915 1.812882 1.805167 0.000000 16 C 4.448720 5.400016 6.171605 5.920503 5.083627 17 O 4.131012 4.904361 5.594530 5.574116 4.425205 18 O 4.956565 5.764993 6.686031 6.059162 5.432762 19 C 5.090871 5.545154 6.542077 5.738658 5.023516 20 H 6.045138 6.472382 7.504323 6.546925 5.975991 21 H 5.350059 5.685662 6.612238 6.017229 4.993247 22 H 4.340568 4.667119 5.712159 4.743352 4.202401 16 17 18 19 20 16 C 0.000000 17 O 1.206103 0.000000 18 O 1.377381 2.268990 0.000000 19 C 2.425445 2.724136 1.452631 0.000000 20 H 3.243780 3.718736 2.003541 1.095069 0.000000 21 H 2.603833 2.474412 2.107396 1.094522 1.815470 22 H 2.860547 3.026443 2.070387 1.097016 1.815230 21 22 21 H 0.000000 22 H 1.808174 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3574086 0.6306243 0.5448408 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5253806868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000358 -0.000045 -0.000118 Rot= 1.000000 0.000009 0.000020 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213194479662 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.59D-09 Max=2.55D-08 NDo= 69 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 -0.000127041 -0.000146597 -0.000035911 2 1 -0.000071820 0.000004673 -0.000024164 3 6 -0.000515105 -0.000570028 0.000780628 4 1 -0.000083939 -0.000015900 0.000055569 5 6 0.001354767 0.000296587 -0.000759061 6 6 -0.000320585 -0.000952178 0.000882466 7 1 0.000160886 0.000068332 -0.000156643 8 1 -0.000003521 -0.000155513 0.000086248 9 6 -0.000832308 0.000069847 -0.000021727 10 8 -0.001608754 0.001562805 -0.001074505 11 8 -0.001419236 -0.000377372 -0.000374939 12 6 -0.001263854 -0.000020882 -0.001201432 13 1 -0.000131490 -0.000005104 -0.000133164 14 1 -0.000056980 0.000030133 -0.000117498 15 1 -0.000138704 -0.000016878 -0.000100857 16 6 0.001741271 0.000145875 0.000102582 17 8 0.002634722 0.000903603 0.000921407 18 8 0.001640034 -0.000808029 0.000362524 19 6 -0.000681679 -0.000039286 0.000624499 20 1 -0.000116497 -0.000095308 0.000050661 21 1 -0.000117340 0.000009672 0.000059990 22 1 -0.000042828 0.000111549 0.000073326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634722 RMS 0.000717709 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002675176 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.74481 # 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 1.639348 2.008677 0.096261 2 1 0 1.965766 3.046412 0.054743 3 6 0 0.453390 1.600647 -0.686865 4 1 0 0.583822 1.476320 -1.765574 5 6 0 2.236373 1.060281 0.829893 6 6 0 -0.644162 1.239171 -0.011789 7 1 0 3.107230 1.220885 1.463351 8 1 0 -0.770008 1.470392 1.057171 9 6 0 -1.671650 0.323852 -0.535405 10 8 0 -1.654345 -0.387754 -1.513583 11 8 0 -2.676368 0.267834 0.406450 12 6 0 -3.644863 -0.804122 0.283002 13 1 0 -4.457536 -0.474192 0.938994 14 1 0 -3.973752 -0.911793 -0.755891 15 1 0 -3.180159 -1.726727 0.645864 16 6 0 1.726750 -0.343372 0.789494 17 8 0 1.093670 -0.968413 1.603913 18 8 0 2.086224 -0.864401 -0.433783 19 6 0 1.619376 -2.198762 -0.768258 20 1 0 2.322667 -2.514136 -1.546121 21 1 0 1.654247 -2.855020 0.107031 22 1 0 0.597069 -2.108365 -1.155715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088654 0.000000 3 C 1.478604 2.219797 0.000000 4 H 2.205441 2.772817 1.093656 0.000000 5 C 1.339444 2.149141 2.402411 3.104910 0.000000 6 C 2.412101 3.175259 1.338287 2.154053 3.006312 7 H 2.155047 2.572871 3.436643 4.105946 1.088786 8 H 2.649168 3.312576 2.134322 3.130620 3.042724 9 C 3.768334 4.581638 2.483735 2.815786 4.204641 10 O 4.379828 5.230521 3.013262 2.923638 4.767218 11 O 4.663920 5.421587 3.573109 4.099630 4.994226 12 C 5.989122 6.808661 4.849663 5.222916 6.193869 13 H 6.636778 7.378032 5.573649 6.044375 6.868400 14 H 6.384528 7.183480 5.090845 5.243474 6.705926 15 H 6.122332 7.043638 5.103946 5.499282 6.094268 16 C 2.453639 3.476726 2.753233 3.338553 1.493850 17 O 3.381396 4.390820 3.501099 4.194056 2.453666 18 O 2.955540 3.943048 2.967602 3.083805 2.307341 19 C 4.295385 5.320636 3.975130 3.946294 3.681865 20 H 4.860059 5.797399 4.600430 4.358380 4.292941 21 H 4.863731 5.909880 4.682446 4.838694 4.023802 22 H 4.427620 5.469028 3.741288 3.636216 4.082925 6 7 8 9 10 6 C 0.000000 7 H 4.031044 0.000000 8 H 1.100898 3.906432 0.000000 9 C 1.472316 5.257127 2.159586 0.000000 10 O 2.433669 5.841443 3.292953 1.209758 0.000000 11 O 2.290913 5.956119 2.346017 1.378291 2.271751 12 C 3.642273 7.147351 3.746671 2.415716 2.713529 13 H 4.287356 7.770065 4.170520 3.251444 3.725652 14 H 4.033176 7.720988 4.384744 2.622042 2.495669 15 H 3.957315 6.991993 4.024870 2.806398 2.963811 16 C 2.961034 2.192421 3.097610 3.708054 4.091202 17 O 3.240984 2.977786 3.117690 3.727415 4.196133 18 O 3.472478 2.998331 3.978978 3.942574 3.922374 19 C 4.185120 4.346007 4.743842 4.153149 3.814775 20 H 5.024297 4.860333 5.676110 5.003027 4.509898 21 H 4.696723 4.534729 5.048660 4.645378 4.434024 22 H 3.749029 4.923852 4.424168 3.383422 2.856122 11 12 13 14 15 11 O 0.000000 12 C 1.449935 0.000000 13 H 2.001690 1.095270 0.000000 14 H 2.103749 1.095016 1.816088 0.000000 15 H 2.071086 1.094905 1.812860 1.805222 0.000000 16 C 4.461809 5.415076 6.187475 5.933552 5.100202 17 O 4.144322 4.921939 5.612687 5.590228 4.445055 18 O 4.966913 5.776051 6.697580 6.068716 5.444634 19 C 5.090918 5.546384 6.543524 5.739297 5.025743 20 H 6.045017 6.471572 7.503886 6.544987 5.975442 21 H 5.347531 5.684867 6.611686 6.016240 4.993483 22 H 4.336135 4.665290 5.710285 4.741735 4.202236 16 17 18 19 20 16 C 0.000000 17 O 1.206128 0.000000 18 O 1.377353 2.268963 0.000000 19 C 2.424994 2.723476 1.452701 0.000000 20 H 3.243829 3.717850 2.003703 1.095056 0.000000 21 H 2.603726 2.472689 2.107522 1.094542 1.815461 22 H 2.859234 3.026822 2.070318 1.096999 1.815146 21 22 21 H 0.000000 22 H 1.808217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3590853 0.6283663 0.5432805 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3625723336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000355 -0.000039 -0.000127 Rot= 1.000000 0.000010 0.000023 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213477315381 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.55D-08 NDo= 69 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 -0.000129897 -0.000143347 -0.000061218 2 1 -0.000067852 0.000003590 -0.000026352 3 6 -0.000513412 -0.000529941 0.000737404 4 1 -0.000085542 -0.000009271 0.000052098 5 6 0.001272836 0.000288010 -0.000749137 6 6 -0.000297340 -0.000937319 0.000860839 7 1 0.000151321 0.000066523 -0.000152631 8 1 0.000000570 -0.000155212 0.000084058 9 6 -0.000796277 0.000062422 -0.000004042 10 8 -0.001557889 0.001541770 -0.001026840 11 8 -0.001339008 -0.000402110 -0.000319611 12 6 -0.001258429 0.000021603 -0.001207288 13 1 -0.000130450 0.000000992 -0.000134701 14 1 -0.000054812 0.000037452 -0.000118155 15 1 -0.000143417 -0.000015898 -0.000102912 16 6 0.001666548 0.000137237 0.000099075 17 8 0.002604593 0.000836572 0.000920553 18 8 0.001531158 -0.000766573 0.000336191 19 6 -0.000603839 -0.000055381 0.000627487 20 1 -0.000105133 -0.000092036 0.000053356 21 1 -0.000107357 0.000010732 0.000061859 22 1 -0.000036370 0.000100184 0.000069967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604593 RMS 0.000694966 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002669329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.92200 # 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 1.638631 2.008040 0.095835 2 1 0 1.961842 3.046841 0.053077 3 6 0 0.450786 1.598063 -0.683256 4 1 0 0.578676 1.475930 -1.762682 5 6 0 2.242636 1.061631 0.826182 6 6 0 -0.645584 1.234491 -0.007494 7 1 0 3.116572 1.224862 1.454685 8 1 0 -0.769856 1.461167 1.062514 9 6 0 -1.675596 0.324200 -0.535315 10 8 0 -1.660157 -0.382013 -1.517470 11 8 0 -2.681292 0.266279 0.405347 12 6 0 -3.651204 -0.803914 0.276903 13 1 0 -4.465440 -0.473956 0.930932 14 1 0 -3.977076 -0.909361 -0.763193 15 1 0 -3.188891 -1.727744 0.639672 16 6 0 1.734992 -0.342683 0.789973 17 8 0 1.103461 -0.965380 1.607421 18 8 0 2.091845 -0.867179 -0.432562 19 6 0 1.616516 -2.199108 -0.765067 20 1 0 2.317059 -2.519823 -1.543207 21 1 0 1.648058 -2.854605 0.110946 22 1 0 0.594492 -2.102709 -1.151768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088761 0.000000 3 C 1.478526 2.219106 0.000000 4 H 2.204707 2.770900 1.093816 0.000000 5 C 1.339373 2.148860 2.403516 3.105257 0.000000 6 C 2.413855 3.175996 1.338233 2.153553 3.011098 7 H 2.155030 2.572454 3.437511 4.105533 1.088772 8 H 2.652235 3.315946 2.134577 3.130573 3.048047 9 C 3.770646 4.581477 2.483166 2.813300 4.213077 10 O 4.381450 5.229008 3.012091 2.919667 4.775835 11 O 4.668112 5.423497 3.573321 4.097683 5.005473 12 C 5.993515 6.810631 4.849507 5.220104 6.206393 13 H 6.642091 7.380826 5.573880 6.041583 6.882389 14 H 6.386339 7.182519 5.089158 5.238652 6.715336 15 H 6.128361 7.047751 5.104741 5.498127 6.108754 16 C 2.452960 3.476112 2.754284 3.340729 1.493691 17 O 3.378243 4.387565 3.499203 4.194400 2.452922 18 O 2.958292 3.946176 2.972093 3.090156 2.308134 19 C 4.294384 5.320582 3.972923 3.946929 3.681917 20 H 4.862948 5.801901 4.602116 4.363048 4.294921 21 H 4.862678 5.910066 4.678725 4.838140 4.025169 22 H 4.420972 5.462523 3.733077 3.630444 4.079425 6 7 8 9 10 6 C 0.000000 7 H 4.036320 0.000000 8 H 1.100792 3.913306 0.000000 9 C 1.472464 5.266514 2.160119 0.000000 10 O 2.433612 5.850888 3.293366 1.209795 0.000000 11 O 2.291720 5.969525 2.348024 1.378269 2.271613 12 C 3.642763 7.162813 3.748325 2.415650 2.713308 13 H 4.288442 7.787631 4.173650 3.251178 3.724612 14 H 4.033115 7.732641 4.386213 2.621147 2.493019 15 H 3.957533 7.010064 4.024882 2.807334 2.966695 16 C 2.964890 2.192671 3.098777 3.719305 4.105225 17 O 3.241380 2.978776 3.113578 3.738648 4.212226 18 O 3.477243 2.998067 3.980676 3.952664 3.935725 19 C 4.180982 4.347532 4.736289 4.154259 3.821587 20 H 5.023001 4.863049 5.671605 5.004558 4.515434 21 H 4.689939 4.539187 5.037626 4.644258 4.439565 22 H 3.739526 4.922114 4.411995 3.379822 2.859716 11 12 13 14 15 11 O 0.000000 12 C 1.450013 0.000000 13 H 2.001841 1.095266 0.000000 14 H 2.103965 1.095039 1.816077 0.000000 15 H 2.070915 1.094895 1.812841 1.805275 0.000000 16 C 4.474633 5.430200 6.203422 5.946526 5.117187 17 O 4.157682 4.939958 5.631322 5.606675 4.465649 18 O 4.976913 5.787050 6.709078 6.078067 5.456778 19 C 5.091086 5.548075 6.545436 5.740358 5.028659 20 H 6.045059 6.471267 7.503947 6.543558 5.975603 21 H 5.345079 5.684633 6.611711 6.015832 4.994542 22 H 4.332144 4.664108 5.709061 4.740707 4.202838 16 17 18 19 20 16 C 0.000000 17 O 1.206152 0.000000 18 O 1.377328 2.268938 0.000000 19 C 2.424561 2.722868 1.452767 0.000000 20 H 3.243835 3.716931 2.003867 1.095044 0.000000 21 H 2.603533 2.470870 2.107655 1.094564 1.815451 22 H 2.858109 3.027489 2.070231 1.096979 1.815061 21 22 21 H 0.000000 22 H 1.808258 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3607362 0.6261175 0.5417235 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1993625974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000352 -0.000034 -0.000134 Rot= 1.000000 0.000011 0.000026 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213751512453 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.68D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.55D-08 NDo= 69 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 -0.000132440 -0.000139710 -0.000082796 2 1 -0.000064221 0.000002668 -0.000028145 3 6 -0.000510321 -0.000493279 0.000697433 4 1 -0.000086737 -0.000003259 0.000049017 5 6 0.001196306 0.000279638 -0.000737904 6 6 -0.000274967 -0.000924051 0.000838872 7 1 0.000142368 0.000064690 -0.000148608 8 1 0.000004323 -0.000154901 0.000081737 9 6 -0.000762174 0.000054646 0.000011144 10 8 -0.001511283 0.001520461 -0.000982729 11 8 -0.001263227 -0.000424655 -0.000269135 12 6 -0.001251952 0.000062351 -0.001209643 13 1 -0.000129127 0.000006842 -0.000135659 14 1 -0.000052909 0.000044309 -0.000118299 15 1 -0.000147641 -0.000014747 -0.000104745 16 6 0.001595209 0.000129571 0.000095496 17 8 0.002573526 0.000774641 0.000917874 18 8 0.001425739 -0.000724596 0.000309665 19 6 -0.000528487 -0.000072215 0.000630128 20 1 -0.000094072 -0.000089036 0.000055891 21 1 -0.000097565 0.000011639 0.000063653 22 1 -0.000030346 0.000088995 0.000066755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573526 RMS 0.000673604 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002672321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09918 # 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 1.637882 2.007402 0.095296 2 1 0 1.958010 3.047217 0.051262 3 6 0 0.448125 1.595583 -0.679738 4 1 0 0.573317 1.475883 -1.759910 5 6 0 2.248704 1.062983 0.822417 6 6 0 -0.646938 1.229733 -0.003184 7 1 0 3.125656 1.228849 1.445996 8 1 0 -0.769481 1.451686 1.067906 9 6 0 -1.679489 0.324519 -0.535146 10 8 0 -1.665971 -0.376182 -1.521313 11 8 0 -2.686077 0.264596 0.404400 12 6 0 -3.657703 -0.803493 0.270615 13 1 0 -4.473507 -0.473361 0.922590 14 1 0 -3.980407 -0.906448 -0.770743 15 1 0 -3.198125 -1.728746 0.633201 16 6 0 1.743123 -0.342011 0.790446 17 8 0 1.113425 -0.962489 1.611024 18 8 0 2.097232 -0.869883 -0.431408 19 6 0 1.613952 -2.199550 -0.761767 20 1 0 2.311928 -2.525486 -1.540029 21 1 0 1.642279 -2.854109 0.115084 22 1 0 0.592269 -2.097560 -1.147870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088869 0.000000 3 C 1.478442 2.218412 0.000000 4 H 2.203995 2.768900 1.093971 0.000000 5 C 1.339305 2.148573 2.404624 3.105772 0.000000 6 C 2.415547 3.176785 1.338183 2.153067 3.015653 7 H 2.154997 2.571992 3.438373 4.105276 1.088764 8 H 2.655219 3.319411 2.134837 3.130533 3.052998 9 C 3.772863 4.581305 2.482590 2.810840 4.221257 10 O 4.382960 5.227418 3.010899 2.915731 4.784240 11 O 4.672209 5.425424 3.573528 4.095742 5.016396 12 C 5.997923 6.812658 4.849387 5.217290 6.218831 13 H 6.647381 7.383637 5.574087 6.038691 6.896268 14 H 6.387935 7.181362 5.087273 5.233580 6.724481 15 H 6.134746 7.052248 5.105890 5.497309 6.123521 16 C 2.452356 3.475548 2.755491 3.343277 1.493534 17 O 3.375313 4.384509 3.497706 4.195303 2.452202 18 O 2.960944 3.949181 2.976532 3.096748 2.308895 19 C 4.293434 5.320522 3.971009 3.948166 3.681939 20 H 4.865768 5.806245 4.604028 4.368303 4.296773 21 H 4.861553 5.910111 4.675201 4.838090 4.026374 22 H 4.414689 5.456363 3.725484 3.625527 4.076131 6 7 8 9 10 6 C 0.000000 7 H 4.041360 0.000000 8 H 1.100688 3.919783 0.000000 9 C 1.472602 5.275619 2.160647 0.000000 10 O 2.433538 5.860098 3.293759 1.209831 0.000000 11 O 2.292532 5.982554 2.350056 1.378244 2.271471 12 C 3.643306 7.178154 3.750110 2.415573 2.713041 13 H 4.289547 7.805047 4.176928 3.250868 3.723487 14 H 4.032919 7.744002 4.387650 2.620117 2.490211 15 H 3.958047 7.028387 4.025224 2.808414 2.969655 16 C 2.968605 2.192885 3.099599 3.730380 4.119141 17 O 3.241971 2.979643 3.109429 3.750041 4.228514 18 O 3.481699 2.997830 3.981918 3.962446 3.948839 19 C 4.176967 4.348953 4.728634 4.155603 3.828769 20 H 5.021797 4.865546 5.666948 5.006369 4.521453 21 H 4.683190 4.543378 5.026363 4.643342 4.445496 22 H 3.730525 4.920487 4.400133 3.376801 2.863958 11 12 13 14 15 11 O 0.000000 12 C 1.450092 0.000000 13 H 2.002001 1.095260 0.000000 14 H 2.104185 1.095064 1.816064 0.000000 15 H 2.070738 1.094885 1.812825 1.805324 0.000000 16 C 4.487184 5.445375 6.219422 5.959421 5.134559 17 O 4.171078 4.958390 5.650398 5.623440 4.486954 18 O 4.986548 5.797975 6.720502 6.087215 5.469172 19 C 5.091386 5.550237 6.547820 5.741868 5.032264 20 H 6.045280 6.471490 7.504521 6.542672 5.976488 21 H 5.342723 5.684982 6.612326 6.016034 4.996439 22 H 4.328612 4.663579 5.708495 4.740289 4.204204 16 17 18 19 20 16 C 0.000000 17 O 1.206176 0.000000 18 O 1.377305 2.268917 0.000000 19 C 2.424150 2.722313 1.452828 0.000000 20 H 3.243797 3.715980 2.004035 1.095032 0.000000 21 H 2.603252 2.468958 2.107793 1.094586 1.815440 22 H 2.857181 3.028446 2.070125 1.096956 1.814975 21 22 21 H 0.000000 22 H 1.808297 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3623597 0.6238790 0.5401708 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0358459176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000348 -0.000029 -0.000140 Rot= 1.000000 0.000012 0.000028 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214017623131 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.68D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=2.54D-08 NDo= 69 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 -0.000134801 -0.000135780 -0.000101043 2 1 -0.000060913 0.000001888 -0.000029578 3 6 -0.000506105 -0.000459746 0.000660397 4 1 -0.000087579 0.000002199 0.000046286 5 6 0.001124710 0.000271527 -0.000725489 6 6 -0.000253495 -0.000912232 0.000816610 7 1 0.000133977 0.000062861 -0.000144573 8 1 0.000007768 -0.000154590 0.000079302 9 6 -0.000729955 0.000046653 0.000023986 10 8 -0.001468591 0.001499101 -0.000941997 11 8 -0.001191798 -0.000445064 -0.000223309 12 6 -0.001244395 0.000101351 -0.001208675 13 1 -0.000127538 0.000012435 -0.000136061 14 1 -0.000051252 0.000050710 -0.000117968 15 1 -0.000151376 -0.000013432 -0.000106365 16 6 0.001527214 0.000122730 0.000091924 17 8 0.002541769 0.000717297 0.000913439 18 8 0.001324342 -0.000682562 0.000283349 19 6 -0.000455870 -0.000089523 0.000632434 20 1 -0.000083371 -0.000086278 0.000058259 21 1 -0.000088005 0.000012397 0.000065351 22 1 -0.000024735 0.000078057 0.000063720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541769 RMS 0.000653564 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002689286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27637 # 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 1.637100 2.006764 0.094654 2 1 0 1.954264 3.047545 0.049315 3 6 0 0.445414 1.593203 -0.676308 4 1 0 0.567764 1.476165 -1.757249 5 6 0 2.254578 1.064337 0.818610 6 6 0 -0.648221 1.224894 0.001134 7 1 0 3.134481 1.232840 1.437301 8 1 0 -0.768889 1.441952 1.073333 9 6 0 -1.683328 0.324807 -0.534906 10 8 0 -1.671792 -0.370269 -1.525115 11 8 0 -2.690721 0.262789 0.403601 12 6 0 -3.664350 -0.802856 0.264158 13 1 0 -4.481715 -0.472403 0.914001 14 1 0 -3.983755 -0.903060 -0.778513 15 1 0 -3.207843 -1.729725 0.626460 16 6 0 1.751139 -0.341352 0.790911 17 8 0 1.123551 -0.959737 1.614713 18 8 0 2.102376 -0.872503 -0.430328 19 6 0 1.611693 -2.200095 -0.758362 20 1 0 2.307287 -2.531127 -1.536589 21 1 0 1.636929 -2.853539 0.119445 22 1 0 0.590399 -2.092944 -1.144020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088978 0.000000 3 C 1.478354 2.217717 0.000000 4 H 2.203307 2.766820 1.094121 0.000000 5 C 1.339238 2.148282 2.405734 3.106444 0.000000 6 C 2.417180 3.177626 1.338139 2.152595 3.019981 7 H 2.154950 2.571491 3.439228 4.105167 1.088761 8 H 2.658121 3.322966 2.135100 3.130497 3.057585 9 C 3.774992 4.581124 2.482008 2.808409 4.229186 10 O 4.384370 5.225760 3.009694 2.911841 4.792444 11 O 4.676209 5.427363 3.573730 4.093810 5.026996 12 C 6.002339 6.814732 4.849302 5.214481 6.231175 13 H 6.652631 7.386444 5.574263 6.035705 6.910015 14 H 6.389328 7.180018 5.085205 5.228285 6.733369 15 H 6.141469 7.057107 5.107381 5.496819 6.138546 16 C 2.451822 3.475032 2.756838 3.346173 1.493379 17 O 3.372601 4.381651 3.496591 4.196743 2.451505 18 O 2.963489 3.952059 2.980896 3.103546 2.309624 19 C 4.292545 5.320472 3.969390 3.949995 3.681937 20 H 4.868528 5.810448 4.606165 4.374132 4.298501 21 H 4.860367 5.910027 4.671879 4.838537 4.027416 22 H 4.408798 5.450578 3.718528 3.621478 4.073062 6 7 8 9 10 6 C 0.000000 7 H 4.046167 0.000000 8 H 1.100585 3.925875 0.000000 9 C 1.472733 5.284449 2.161168 0.000000 10 O 2.433450 5.869082 3.294133 1.209866 0.000000 11 O 2.293345 5.995207 2.352106 1.378217 2.271326 12 C 3.643897 7.193360 3.752016 2.415487 2.712732 13 H 4.290667 7.822284 4.180338 3.250515 3.722282 14 H 4.032596 7.755075 4.389053 2.618963 2.487258 15 H 3.958847 7.046937 4.025883 2.809630 2.972684 16 C 2.972172 2.193065 3.100077 3.741273 4.132949 17 O 3.242749 2.980387 3.105242 3.761580 4.244989 18 O 3.485831 2.997624 3.982695 3.971907 3.961709 19 C 4.173080 4.350272 4.720888 4.157190 3.836333 20 H 5.020689 4.867825 5.662147 5.008467 4.527970 21 H 4.676486 4.547296 5.014889 4.642647 4.451836 22 H 3.722042 4.918984 4.388599 3.374370 2.868858 11 12 13 14 15 11 O 0.000000 12 C 1.450172 0.000000 13 H 2.002168 1.095253 0.000000 14 H 2.104409 1.095090 1.816049 0.000000 15 H 2.070555 1.094874 1.812812 1.805371 0.000000 16 C 4.499457 5.460584 6.235447 5.972238 5.152293 17 O 4.184499 4.977209 5.669876 5.640507 4.508935 18 O 4.995809 5.808812 6.731831 6.096160 5.481793 19 C 5.091829 5.552878 6.550675 5.743844 5.036557 20 H 6.045692 6.472254 7.505617 6.542362 5.978101 21 H 5.340487 5.685931 6.613542 6.016876 4.999184 22 H 4.325547 4.663709 5.708585 4.740496 4.206325 16 17 18 19 20 16 C 0.000000 17 O 1.206199 0.000000 18 O 1.377285 2.268899 0.000000 19 C 2.423761 2.721812 1.452886 0.000000 20 H 3.243713 3.714998 2.004205 1.095021 0.000000 21 H 2.602882 2.466956 2.107936 1.094610 1.815428 22 H 2.856457 3.029689 2.070002 1.096930 1.814889 21 22 21 H 0.000000 22 H 1.808335 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3639547 0.6216520 0.5386234 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8721155061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000343 -0.000024 -0.000145 Rot= 1.000000 0.000013 0.000031 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214276170544 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.00D-07 Max=6.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.54D-08 NDo= 69 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 -0.000137072 -0.000131642 -0.000116326 2 1 -0.000057899 0.000001231 -0.000030696 3 6 -0.000501007 -0.000429050 0.000626019 4 1 -0.000088124 0.000007160 0.000043867 5 6 0.001057607 0.000263680 -0.000712019 6 6 -0.000232937 -0.000901710 0.000794107 7 1 0.000126097 0.000061054 -0.000140531 8 1 0.000010927 -0.000154286 0.000076770 9 6 -0.000699599 0.000038575 0.000034626 10 8 -0.001429490 0.001477868 -0.000904479 11 8 -0.001124599 -0.000463407 -0.000181912 12 6 -0.001235740 0.000138593 -0.001204570 13 1 -0.000125698 0.000017764 -0.000135931 14 1 -0.000049825 0.000056668 -0.000117198 15 1 -0.000154633 -0.000011967 -0.000107782 16 6 0.001462521 0.000116613 0.000088414 17 8 0.002509525 0.000664090 0.000907364 18 8 0.001227431 -0.000640902 0.000257591 19 6 -0.000386176 -0.000107047 0.000634411 20 1 -0.000073078 -0.000083734 0.000060453 21 1 -0.000078715 0.000013015 0.000066937 22 1 -0.000019514 0.000067436 0.000060884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509525 RMS 0.000634784 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002724066 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.45355 # 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 1.636286 2.006129 0.093920 2 1 0 1.950599 3.047830 0.047251 3 6 0 0.442658 1.590919 -0.672965 4 1 0 0.562033 1.476766 -1.754694 5 6 0 2.260258 1.065692 0.814770 6 6 0 -0.649432 1.219973 0.005449 7 1 0 3.143044 1.236829 1.428615 8 1 0 -0.768086 1.431969 1.078782 9 6 0 -1.687112 0.325061 -0.534604 10 8 0 -1.677622 -0.364279 -1.528879 11 8 0 -2.695223 0.260864 0.402944 12 6 0 -3.671137 -0.802001 0.257550 13 1 0 -4.490040 -0.471080 0.905202 14 1 0 -3.987130 -0.899204 -0.786473 15 1 0 -3.218021 -1.730672 0.619462 16 6 0 1.759035 -0.340706 0.791368 17 8 0 1.133825 -0.957121 1.618480 18 8 0 2.107273 -0.875031 -0.429324 19 6 0 1.609745 -2.200749 -0.754853 20 1 0 2.303149 -2.536747 -1.532892 21 1 0 1.632027 -2.852901 0.124025 22 1 0 0.588876 -2.088877 -1.140218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089088 0.000000 3 C 1.478262 2.217022 0.000000 4 H 2.202639 2.764664 1.094267 0.000000 5 C 1.339174 2.147986 2.406843 3.107265 0.000000 6 C 2.418755 3.178518 1.338099 2.152137 3.024087 7 H 2.154890 2.570956 3.440073 4.105197 1.088762 8 H 2.660942 3.326606 2.135365 3.130465 3.061818 9 C 3.777037 4.580936 2.481423 2.806012 4.236872 10 O 4.385692 5.224046 3.008484 2.908005 4.800459 11 O 4.680108 5.429306 3.573923 4.091887 5.037276 12 C 6.006755 6.816843 4.849251 5.211683 6.243414 13 H 6.657823 7.389225 5.574403 6.032628 6.923610 14 H 6.390528 7.178496 5.082973 5.222793 6.742007 15 H 6.148510 7.062304 5.109198 5.496643 6.153807 16 C 2.451353 3.474562 2.758314 3.349395 1.493227 17 O 3.370103 4.378985 3.495846 4.198697 2.450831 18 O 2.965923 3.954809 2.985166 3.110518 2.310321 19 C 4.291730 5.320445 3.968066 3.952404 3.681919 20 H 4.871237 5.814520 4.608528 4.380521 4.300108 21 H 4.859125 5.909823 4.668761 4.839472 4.028297 22 H 4.403321 5.445193 3.712224 3.618302 4.070234 6 7 8 9 10 6 C 0.000000 7 H 4.050748 0.000000 8 H 1.100484 3.931590 0.000000 9 C 1.472855 5.293010 2.161682 0.000000 10 O 2.433349 5.877851 3.294489 1.209902 0.000000 11 O 2.294156 6.007484 2.354167 1.378188 2.271179 12 C 3.644535 7.208417 3.754032 2.415395 2.712385 13 H 4.291793 7.839317 4.183859 3.250121 3.721002 14 H 4.032155 7.765863 4.390420 2.617698 2.484178 15 H 3.959920 7.065687 4.026842 2.810976 2.975774 16 C 2.975584 2.193212 3.100213 3.751983 4.146651 17 O 3.243704 2.981010 3.101014 3.773254 4.261639 18 O 3.489627 2.997451 3.983004 3.981038 3.974332 19 C 4.169326 4.351492 4.713060 4.159026 3.844284 20 H 5.019678 4.869889 5.657211 5.010859 4.534994 21 H 4.669841 4.550936 5.003220 4.642189 4.458599 22 H 3.714088 4.917621 4.377404 3.372535 2.874424 11 12 13 14 15 11 O 0.000000 12 C 1.450252 0.000000 13 H 2.002342 1.095246 0.000000 14 H 2.104636 1.095118 1.816032 0.000000 15 H 2.070366 1.094863 1.812802 1.805415 0.000000 16 C 4.511449 5.475812 6.251471 5.984974 5.170362 17 O 4.197931 4.996384 5.689716 5.657856 4.531554 18 O 5.004687 5.819549 6.743046 6.104907 5.494618 19 C 5.092424 5.556003 6.554000 5.746305 5.041531 20 H 6.046305 6.473570 7.507243 6.542652 5.980443 21 H 5.338391 5.687492 6.615362 6.018377 5.002781 22 H 4.322955 4.664495 5.709326 4.741338 4.209186 16 17 18 19 20 16 C 0.000000 17 O 1.206221 0.000000 18 O 1.377266 2.268886 0.000000 19 C 2.423396 2.721364 1.452939 0.000000 20 H 3.243585 3.713985 2.004377 1.095011 0.000000 21 H 2.602422 2.464870 2.108085 1.094634 1.815415 22 H 2.855941 3.031214 2.069860 1.096902 1.814803 21 22 21 H 0.000000 22 H 1.808371 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3655195 0.6194374 0.5370823 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7082610901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000337 -0.000019 -0.000150 Rot= 1.000000 0.000014 0.000033 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214527647547 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=6.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.53D-08 NDo= 69 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 -0.000139344 -0.000127380 -0.000128967 2 1 -0.000055170 0.000000681 -0.000031527 3 6 -0.000495235 -0.000400942 0.000594037 4 1 -0.000088413 0.000011677 0.000041728 5 6 0.000994649 0.000256144 -0.000697634 6 6 -0.000213340 -0.000892337 0.000771389 7 1 0.000118690 0.000059290 -0.000136485 8 1 0.000013824 -0.000153990 0.000074154 9 6 -0.000671045 0.000030529 0.000043224 10 8 -0.001393676 0.001456918 -0.000869987 11 8 -0.001061496 -0.000479757 -0.000144722 12 6 -0.001226003 0.000174060 -0.001197524 13 1 -0.000123631 0.000022819 -0.000135297 14 1 -0.000048608 0.000062193 -0.000116031 15 1 -0.000157419 -0.000010364 -0.000109003 16 6 0.001401065 0.000111078 0.000085019 17 8 0.002476965 0.000614636 0.000899752 18 8 0.001135337 -0.000600014 0.000232697 19 6 -0.000319539 -0.000124560 0.000636050 20 1 -0.000063232 -0.000081370 0.000062468 21 1 -0.000069723 0.000013500 0.000068393 22 1 -0.000014657 0.000057189 0.000058266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476965 RMS 0.000617197 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002779807 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.63074 # 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 1.635439 2.005498 0.093106 2 1 0 1.947008 3.048077 0.045086 3 6 0 0.439865 1.588727 -0.669706 4 1 0 0.556143 1.477672 -1.752238 5 6 0 2.265747 1.067047 0.810909 6 6 0 -0.650571 1.214968 0.009752 7 1 0 3.151345 1.240810 1.419955 8 1 0 -0.767079 1.421741 1.084237 9 6 0 -1.690842 0.325278 -0.534247 10 8 0 -1.683464 -0.358217 -1.532609 11 8 0 -2.699584 0.258826 0.402419 12 6 0 -3.678051 -0.800929 0.250812 13 1 0 -4.498458 -0.469393 0.896228 14 1 0 -3.990539 -0.894888 -0.794593 15 1 0 -3.228633 -1.731578 0.612219 16 6 0 1.766807 -0.340070 0.791815 17 8 0 1.144237 -0.954638 1.622317 18 8 0 2.111921 -0.877462 -0.428398 19 6 0 1.608110 -2.201516 -0.751242 20 1 0 2.299519 -2.542347 -1.528942 21 1 0 1.627586 -2.852201 0.128821 22 1 0 0.587696 -2.085373 -1.136460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089197 0.000000 3 C 1.478167 2.216328 0.000000 4 H 2.201993 2.762435 1.094408 0.000000 5 C 1.339112 2.147687 2.407948 3.108228 0.000000 6 C 2.420274 3.179458 1.338062 2.151693 3.027976 7 H 2.154819 2.570390 3.440909 4.105360 1.088768 8 H 2.663683 3.330325 2.135630 3.130437 3.065705 9 C 3.779001 4.580743 2.480839 2.803650 4.244320 10 O 4.386936 5.222286 3.007277 2.904232 4.808296 11 O 4.683905 5.431245 3.574106 4.089975 5.047237 12 C 6.011163 6.818977 4.849231 5.208899 6.255539 13 H 6.662942 7.391960 5.574500 6.029464 6.937031 14 H 6.391548 7.176803 5.080593 5.217130 6.750403 15 H 6.155844 7.067814 5.111324 5.496769 6.169278 16 C 2.450948 3.474135 2.759906 3.352925 1.493078 17 O 3.367814 4.376508 3.495456 4.201143 2.450179 18 O 2.968242 3.957428 2.989328 3.117635 2.310986 19 C 4.290995 5.320453 3.967038 3.955383 3.681889 20 H 4.873903 5.818476 4.611113 4.387456 4.301600 21 H 4.857837 5.909511 4.665851 4.840886 4.029019 22 H 4.398275 5.440228 3.706578 3.616002 4.067659 6 7 8 9 10 6 C 0.000000 7 H 4.055108 0.000000 8 H 1.100385 3.936939 0.000000 9 C 1.472971 5.301308 2.162188 0.000000 10 O 2.433239 5.886416 3.294828 1.209937 0.000000 11 O 2.294962 6.019389 2.356231 1.378158 2.271029 12 C 3.645214 7.223312 3.756144 2.415297 2.712003 13 H 4.292918 7.856117 4.187473 3.249688 3.719651 14 H 4.031607 7.776371 4.391751 2.616333 2.480984 15 H 3.961250 7.084606 4.028085 2.812445 2.978919 16 C 2.978839 2.193328 3.100011 3.762508 4.160246 17 O 3.244825 2.981514 3.096746 3.785052 4.278453 18 O 3.493078 2.997313 3.982843 3.989836 3.986708 19 C 4.165707 4.352618 4.705157 4.161113 3.852629 20 H 5.018767 4.871743 5.652143 5.013548 4.542531 21 H 4.663265 4.554296 4.991375 4.641982 4.465799 22 H 3.706664 4.916406 4.366551 3.371296 2.880655 11 12 13 14 15 11 O 0.000000 12 C 1.450332 0.000000 13 H 2.002523 1.095238 0.000000 14 H 2.104866 1.095148 1.816014 0.000000 15 H 2.070173 1.094851 1.812795 1.805456 0.000000 16 C 4.523158 5.491043 6.267470 5.997629 5.188735 17 O 4.211366 5.015886 5.709875 5.675469 4.554769 18 O 5.013181 5.830176 6.754130 6.113462 5.507623 19 C 5.093177 5.559610 6.557789 5.749264 5.047173 20 H 6.047128 6.475446 7.509399 6.543563 5.983509 21 H 5.336455 5.689674 6.617788 6.020557 5.007229 22 H 4.320837 4.665932 5.710708 4.742823 4.212769 16 17 18 19 20 16 C 0.000000 17 O 1.206242 0.000000 18 O 1.377249 2.268876 0.000000 19 C 2.423054 2.720968 1.452988 0.000000 20 H 3.243411 3.712940 2.004553 1.095001 0.000000 21 H 2.601874 2.462702 2.108238 1.094660 1.815401 22 H 2.855631 3.033009 2.069701 1.096871 1.814718 21 22 21 H 0.000000 22 H 1.808406 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3670531 0.6172364 0.5355484 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5443666897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000331 -0.000015 -0.000153 Rot= 1.000000 0.000015 0.000035 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214772515558 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=6.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.52D-08 NDo= 69 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 -0.000141674 -0.000123059 -0.000139257 2 1 -0.000052703 0.000000223 -0.000032104 3 6 -0.000488969 -0.000375185 0.000564228 4 1 -0.000088485 0.000015795 0.000039839 5 6 0.000935498 0.000248915 -0.000682471 6 6 -0.000194732 -0.000883961 0.000748492 7 1 0.000111723 0.000057579 -0.000132445 8 1 0.000016473 -0.000153700 0.000071465 9 6 -0.000644240 0.000022611 0.000049922 10 8 -0.001360868 0.001436375 -0.000838329 11 8 -0.001002344 -0.000494197 -0.000111505 12 6 -0.001215205 0.000207745 -0.001187743 13 1 -0.000121358 0.000027593 -0.000134190 14 1 -0.000047586 0.000067297 -0.000114506 15 1 -0.000159747 -0.000008642 -0.000110034 16 6 0.001342764 0.000106030 0.000081790 17 8 0.002444234 0.000568612 0.000890724 18 8 0.001048306 -0.000560241 0.000208901 19 6 -0.000256039 -0.000141855 0.000637341 20 1 -0.000053861 -0.000079156 0.000064298 21 1 -0.000061052 0.000013861 0.000069706 22 1 -0.000010137 0.000047358 0.000055876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444234 RMS 0.000600731 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002858102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.80792 # 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 1.634558 2.004873 0.092219 2 1 0 1.943482 3.048289 0.042834 3 6 0 0.437040 1.586621 -0.666531 4 1 0 0.550108 1.478873 -1.749874 5 6 0 2.271043 1.068400 0.807035 6 6 0 -0.651637 1.209878 0.014035 7 1 0 3.159382 1.244781 1.411336 8 1 0 -0.765876 1.411272 1.089686 9 6 0 -1.694516 0.325458 -0.533843 10 8 0 -1.689320 -0.352088 -1.536307 11 8 0 -2.703807 0.256680 0.402018 12 6 0 -3.685082 -0.799639 0.243963 13 1 0 -4.506945 -0.467345 0.887118 14 1 0 -3.993992 -0.890126 -0.802843 15 1 0 -3.239653 -1.732432 0.604745 16 6 0 1.774454 -0.339445 0.792253 17 8 0 1.154773 -0.952287 1.626213 18 8 0 2.116320 -0.879790 -0.427551 19 6 0 1.606792 -2.202400 -0.747534 20 1 0 2.296398 -2.547925 -1.524748 21 1 0 1.623618 -2.851448 0.133824 22 1 0 0.586851 -2.082440 -1.132742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089307 0.000000 3 C 1.478069 2.215635 0.000000 4 H 2.201367 2.760138 1.094544 0.000000 5 C 1.339051 2.147385 2.409049 3.109323 0.000000 6 C 2.421739 3.180445 1.338030 2.151261 3.031655 7 H 2.154738 2.569796 3.441734 4.105650 1.088777 8 H 2.666343 3.334118 2.135896 3.130413 3.069256 9 C 3.780890 4.580546 2.480256 2.801328 4.251539 10 O 4.388113 5.220489 3.006079 2.900529 4.815965 11 O 4.687597 5.433175 3.574278 4.088075 5.056882 12 C 6.015554 6.821125 4.849240 5.206135 6.267539 13 H 6.667968 7.394628 5.574549 6.026217 6.950256 14 H 6.392397 7.174949 5.078081 5.211322 6.758565 15 H 6.163447 7.073609 5.113740 5.497182 6.184930 16 C 2.450601 3.473750 2.761604 3.356742 1.492932 17 O 3.365728 4.374216 3.495407 4.204061 2.449548 18 O 2.970444 3.959917 2.993372 3.124876 2.311619 19 C 4.290350 5.320505 3.966303 3.958919 3.681853 20 H 4.876535 5.822326 4.613916 4.394919 4.302983 21 H 4.856512 5.909103 4.663153 4.842771 4.029588 22 H 4.393671 5.435697 3.701595 3.614575 4.065344 6 7 8 9 10 6 C 0.000000 7 H 4.059254 0.000000 8 H 1.100289 3.941932 0.000000 9 C 1.473080 5.309351 2.162686 0.000000 10 O 2.433122 5.894786 3.295152 1.209971 0.000000 11 O 2.295761 6.030924 2.358293 1.378127 2.270878 12 C 3.645931 7.238031 3.758343 2.415197 2.711592 13 H 4.294037 7.872659 4.191162 3.249219 3.718237 14 H 4.030960 7.786603 4.393044 2.614880 2.477694 15 H 3.962822 7.103664 4.029593 2.814026 2.982111 16 C 2.981936 2.193413 3.099476 3.772848 4.173737 17 O 3.246104 2.981902 3.092437 3.796962 4.295421 18 O 3.496183 2.997213 3.982213 3.998299 3.998838 19 C 4.162226 4.353655 4.697186 4.163456 3.861369 20 H 5.017953 4.873392 5.646949 5.016535 4.550581 21 H 4.656770 4.557379 4.979371 4.642039 4.473444 22 H 3.699771 4.915348 4.356039 3.370651 2.887549 11 12 13 14 15 11 O 0.000000 12 C 1.450411 0.000000 13 H 2.002709 1.095230 0.000000 14 H 2.105097 1.095179 1.815994 0.000000 15 H 2.069975 1.094839 1.812791 1.805495 0.000000 16 C 4.534585 5.506263 6.283418 6.010204 5.207384 17 O 4.224794 5.035683 5.730313 5.693326 4.578537 18 O 5.021291 5.840686 6.765065 6.121835 5.520786 19 C 5.094094 5.563697 6.562034 5.752730 5.053470 20 H 6.048164 6.477881 7.512084 6.545110 5.987289 21 H 5.334697 5.692481 6.620816 6.023428 5.012521 22 H 4.319189 4.668008 5.712716 4.744952 4.217049 16 17 18 19 20 16 C 0.000000 17 O 1.206263 0.000000 18 O 1.377232 2.268871 0.000000 19 C 2.422737 2.720620 1.453033 0.000000 20 H 3.243194 3.711863 2.004731 1.094992 0.000000 21 H 2.601238 2.460458 2.108396 1.094687 1.815385 22 H 2.855527 3.035063 2.069525 1.096838 1.814634 21 22 21 H 0.000000 22 H 1.808438 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3685542 0.6150498 0.5340225 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3805085581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000324 -0.000011 -0.000155 Rot= 1.000000 0.000016 0.000037 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215011203679 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=6.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.52D-08 NDo= 69 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 -0.000144104 -0.000118745 -0.000147463 2 1 -0.000050480 -0.000000155 -0.000032453 3 6 -0.000482361 -0.000351567 0.000536390 4 1 -0.000088376 0.000019548 0.000038172 5 6 0.000879876 0.000241988 -0.000666659 6 6 -0.000177125 -0.000876423 0.000725455 7 1 0.000105161 0.000055930 -0.000128420 8 1 0.000018891 -0.000153411 0.000068715 9 6 -0.000619139 0.000014901 0.000054853 10 8 -0.001330799 0.001416336 -0.000809305 11 8 -0.000946982 -0.000506811 -0.000082020 12 6 -0.001203391 0.000239636 -0.001175439 13 1 -0.000118901 0.000032079 -0.000132640 14 1 -0.000046741 0.000071996 -0.000112664 15 1 -0.000161629 -0.000006817 -0.000110880 16 6 0.001287541 0.000101383 0.000078756 17 8 0.002411431 0.000525737 0.000880413 18 8 0.000966471 -0.000521884 0.000186394 19 6 -0.000195722 -0.000158746 0.000638263 20 1 -0.000044979 -0.000077064 0.000065941 21 1 -0.000052716 0.000014107 0.000070868 22 1 -0.000005926 0.000037979 0.000053722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411431 RMS 0.000585313 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002958571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.98511 # 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 1.633643 2.004256 0.091271 2 1 0 1.940016 3.048472 0.040511 3 6 0 0.434188 1.584599 -0.663437 4 1 0 0.543943 1.480358 -1.747597 5 6 0 2.276150 1.069751 0.803158 6 6 0 -0.652632 1.204703 0.018287 7 1 0 3.167156 1.248738 1.402774 8 1 0 -0.764484 1.400568 1.095113 9 6 0 -1.698137 0.325599 -0.533402 10 8 0 -1.695194 -0.345897 -1.539978 11 8 0 -2.707891 0.254432 0.401733 12 6 0 -3.692217 -0.798134 0.237025 13 1 0 -4.515477 -0.464941 0.877909 14 1 0 -3.997497 -0.884929 -0.811192 15 1 0 -3.251052 -1.733227 0.597052 16 6 0 1.781973 -0.338828 0.792681 17 8 0 1.165422 -0.950064 1.630161 18 8 0 2.120474 -0.882012 -0.426782 19 6 0 1.605789 -2.203401 -0.743730 20 1 0 2.293786 -2.553480 -1.520321 21 1 0 1.620130 -2.850649 0.139029 22 1 0 0.586332 -2.080078 -1.129058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089417 0.000000 3 C 1.477968 2.214946 0.000000 4 H 2.200762 2.757777 1.094676 0.000000 5 C 1.338991 2.147080 2.410144 3.110546 0.000000 6 C 2.423152 3.181478 1.338001 2.150843 3.035128 7 H 2.154647 2.569178 3.442549 4.106060 1.088791 8 H 2.668923 3.337978 2.136160 3.130391 3.072480 9 C 3.782706 4.580347 2.479678 2.799047 4.258535 10 O 4.389231 5.218662 3.004897 2.896903 4.823476 11 O 4.691183 5.435089 3.574437 4.086189 5.066218 12 C 6.019918 6.823272 4.849275 5.203393 6.279403 13 H 6.672887 7.397210 5.574545 6.022891 6.963266 14 H 6.393087 7.172942 5.075454 5.205393 6.766502 15 H 6.171292 7.079659 5.116425 5.497863 6.200736 16 C 2.450310 3.473405 2.763400 3.360829 1.492788 17 O 3.363839 4.372102 3.495685 4.207426 2.448939 18 O 2.972528 3.962276 2.997288 3.132219 2.312221 19 C 4.289799 5.320612 3.965860 3.962997 3.681816 20 H 4.879137 5.826081 4.616932 4.402892 4.304262 21 H 4.855158 5.908609 4.660669 4.845117 4.030008 22 H 4.389515 5.431609 3.697271 3.614013 4.063295 6 7 8 9 10 6 C 0.000000 7 H 4.063190 0.000000 8 H 1.100194 3.946580 0.000000 9 C 1.473183 5.317146 2.163176 0.000000 10 O 2.433000 5.902973 3.295461 1.210004 0.000000 11 O 2.296549 6.042094 2.360347 1.378095 2.270725 12 C 3.646681 7.252561 3.760615 2.415095 2.711154 13 H 4.295141 7.888918 4.194908 3.248716 3.716766 14 H 4.030226 7.796565 4.394299 2.613350 2.474325 15 H 3.964618 7.122829 4.031347 2.815712 2.985344 16 C 2.984875 2.193470 3.098614 3.783005 4.187128 17 O 3.247534 2.982175 3.088087 3.808976 4.312531 18 O 3.498940 2.997151 3.981120 4.006430 4.010729 19 C 4.158883 4.354608 4.689150 4.166054 3.870506 20 H 5.017234 4.874846 5.641632 5.019817 4.559142 21 H 4.650366 4.560188 4.967225 4.642371 4.481542 22 H 3.693402 4.914452 4.345864 3.370592 2.895100 11 12 13 14 15 11 O 0.000000 12 C 1.450489 0.000000 13 H 2.002900 1.095220 0.000000 14 H 2.105329 1.095211 1.815972 0.000000 15 H 2.069773 1.094827 1.812788 1.805530 0.000000 16 C 4.545732 5.521456 6.299290 6.022699 5.226276 17 O 4.238208 5.055746 5.750987 5.711408 4.602815 18 O 5.029021 5.851072 6.775840 6.130036 5.534084 19 C 5.095181 5.568260 6.566723 5.756712 5.060401 20 H 6.049417 6.480875 7.515289 6.547303 5.991771 21 H 5.333133 5.695915 6.624441 6.026998 5.018648 22 H 4.318005 4.670711 5.715334 4.747726 4.221999 16 17 18 19 20 16 C 0.000000 17 O 1.206282 0.000000 18 O 1.377215 2.268869 0.000000 19 C 2.422443 2.720319 1.453074 0.000000 20 H 3.242933 3.710752 2.004911 1.094984 0.000000 21 H 2.600519 2.458141 2.108558 1.094714 1.815369 22 H 2.855624 3.037361 2.069334 1.096803 1.814551 21 22 21 H 0.000000 22 H 1.808469 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3700218 0.6128784 0.5325052 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2167537515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000317 -0.000008 -0.000157 Rot= 1.000000 0.000017 0.000039 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215244108248 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=6.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.51D-08 NDo= 69 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 -0.000146658 -0.000114496 -0.000153823 2 1 -0.000048483 -0.000000467 -0.000032601 3 6 -0.000475530 -0.000329907 0.000510348 4 1 -0.000088111 0.000022971 0.000036704 5 6 0.000827526 0.000235361 -0.000650330 6 6 -0.000160558 -0.000869585 0.000702305 7 1 0.000098979 0.000054350 -0.000124421 8 1 0.000021087 -0.000153117 0.000065913 9 6 -0.000595662 0.000007482 0.000058160 10 8 -0.001303221 0.001396877 -0.000782719 11 8 -0.000895241 -0.000517692 -0.000056020 12 6 -0.001190612 0.000269728 -0.001160822 13 1 -0.000116286 0.000036275 -0.000130684 14 1 -0.000046060 0.000076304 -0.000110542 15 1 -0.000163085 -0.000004909 -0.000111549 16 6 0.001235300 0.000097060 0.000075906 17 8 0.002378628 0.000485758 0.000868970 18 8 0.000889886 -0.000485173 0.000165336 19 6 -0.000138576 -0.000175074 0.000638806 20 1 -0.000036597 -0.000075069 0.000067393 21 1 -0.000044726 0.000014248 0.000071870 22 1 -0.000002000 0.000029076 0.000051802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378628 RMS 0.000570867 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003079514 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.16229 # 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 1.632693 2.003646 0.090270 2 1 0 1.936603 3.048628 0.038129 3 6 0 0.431313 1.582657 -0.660423 4 1 0 0.537662 1.482116 -1.745401 5 6 0 2.281069 1.071100 0.799288 6 6 0 -0.653555 1.199444 0.022501 7 1 0 3.174665 1.252679 1.394281 8 1 0 -0.762912 1.389633 1.100506 9 6 0 -1.701706 0.325701 -0.532932 10 8 0 -1.701087 -0.339647 -1.543624 11 8 0 -2.711842 0.252089 0.401554 12 6 0 -3.699445 -0.796415 0.230016 13 1 0 -4.524031 -0.462189 0.868638 14 1 0 -4.001059 -0.879312 -0.819610 15 1 0 -3.262800 -1.733954 0.589155 16 6 0 1.789365 -0.338220 0.793099 17 8 0 1.176174 -0.947966 1.634151 18 8 0 2.124388 -0.884128 -0.426090 19 6 0 1.605099 -2.204521 -0.739836 20 1 0 2.291678 -2.559011 -1.515670 21 1 0 1.617125 -2.849812 0.144424 22 1 0 0.586129 -2.078286 -1.125402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089526 0.000000 3 C 1.477865 2.214259 0.000000 4 H 2.200175 2.755354 1.094804 0.000000 5 C 1.338933 2.146774 2.411233 3.111887 0.000000 6 C 2.424513 3.182553 1.337975 2.150437 3.038402 7 H 2.154548 2.568537 3.443352 4.106584 1.088808 8 H 2.671425 3.341899 2.136424 3.130373 3.075389 9 C 3.784454 4.580146 2.479106 2.796810 4.265317 10 O 4.390298 5.216813 3.003736 2.893360 4.830840 11 O 4.694660 5.436980 3.574581 4.084319 5.075247 12 C 6.024248 6.825409 4.849333 5.200678 6.291123 13 H 6.677682 7.399687 5.574483 6.019490 6.976042 14 H 6.393629 7.170792 5.072727 5.199368 6.774221 15 H 6.179351 7.085937 5.119358 5.498797 6.216668 16 C 2.450072 3.473096 2.765284 3.365169 1.492646 17 O 3.362141 4.370161 3.496276 4.211219 2.448350 18 O 2.974496 3.964509 3.001073 3.139648 2.312793 19 C 4.289348 5.320780 3.965702 3.967603 3.681783 20 H 4.881715 5.829750 4.620153 4.411355 4.305444 21 H 4.853785 5.908042 4.658402 4.847915 4.030287 22 H 4.385809 5.427967 3.693599 3.614306 4.061512 6 7 8 9 10 6 C 0.000000 7 H 4.066926 0.000000 8 H 1.100102 3.950895 0.000000 9 C 1.473280 5.324700 2.163656 0.000000 10 O 2.432874 5.910986 3.295756 1.210036 0.000000 11 O 2.297326 6.052905 2.362386 1.378062 2.270571 12 C 3.647459 7.266890 3.762949 2.414993 2.710696 13 H 4.296225 7.904871 4.198693 3.248182 3.715244 14 H 4.029412 7.806262 4.395516 2.611755 2.470892 15 H 3.966620 7.142069 4.033325 2.817493 2.988609 16 C 2.987657 2.193498 3.097433 3.792984 4.200421 17 O 3.249107 2.982339 3.083699 3.821082 4.329774 18 O 3.501353 2.997128 3.979571 4.014236 4.022387 19 C 4.155678 4.355482 4.681055 4.168908 3.880039 20 H 5.016608 4.876112 5.636194 5.023391 4.568209 21 H 4.644064 4.562730 4.954953 4.642988 4.490097 22 H 3.687548 4.913720 4.336017 3.371107 2.903297 11 12 13 14 15 11 O 0.000000 12 C 1.450567 0.000000 13 H 2.003095 1.095211 0.000000 14 H 2.105562 1.095244 1.815949 0.000000 15 H 2.069569 1.094814 1.812788 1.805564 0.000000 16 C 4.556604 5.536609 6.315065 6.035116 5.245382 17 O 4.251599 5.076044 5.771856 5.729695 4.627557 18 O 5.036377 5.861330 6.786444 6.138077 5.547496 19 C 5.096438 5.573290 6.571845 5.761212 5.067947 20 H 6.050887 6.484421 7.519007 6.550147 5.996935 21 H 5.331778 5.699972 6.628652 6.031271 5.025594 22 H 4.317274 4.674023 5.718540 4.751142 4.227591 16 17 18 19 20 16 C 0.000000 17 O 1.206302 0.000000 18 O 1.377199 2.268871 0.000000 19 C 2.422173 2.720059 1.453112 0.000000 20 H 3.242629 3.709608 2.005095 1.094976 0.000000 21 H 2.599719 2.455757 2.108724 1.094742 1.815351 22 H 2.855915 3.039886 2.069128 1.096766 1.814470 21 22 21 H 0.000000 22 H 1.808498 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3714550 0.6107227 0.5309971 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0531598015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000309 -0.000004 -0.000157 Rot= 1.000000 0.000018 0.000041 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215471592766 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.50D-08 NDo= 69 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 -0.000149344 -0.000110356 -0.000158553 2 1 -0.000046692 -0.000000723 -0.000032571 3 6 -0.000468581 -0.000310034 0.000485945 4 1 -0.000087715 0.000026087 0.000035415 5 6 0.000778219 0.000229003 -0.000633608 6 6 -0.000145023 -0.000863299 0.000679083 7 1 0.000093150 0.000052840 -0.000120460 8 1 0.000023074 -0.000152804 0.000063069 9 6 -0.000573764 0.000000408 0.000059994 10 8 -0.001277906 0.001378041 -0.000758389 11 8 -0.000846937 -0.000526932 -0.000033270 12 6 -0.001176930 0.000298024 -0.001144111 13 1 -0.000113535 0.000040175 -0.000128355 14 1 -0.000045524 0.000080234 -0.000108179 15 1 -0.000164130 -0.000002939 -0.000112045 16 6 0.001185922 0.000093004 0.000073298 17 8 0.002345889 0.000448479 0.000856511 18 8 0.000818538 -0.000450300 0.000145807 19 6 -0.000084571 -0.000190715 0.000638944 20 1 -0.000028717 -0.000073148 0.000068653 21 1 -0.000037090 0.000014291 0.000072709 22 1 0.000001668 0.000020665 0.000050114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345889 RMS 0.000557317 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003217824 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.33948 # 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 1.631705 2.003045 0.089224 2 1 0 1.933235 3.048761 0.035701 3 6 0 0.428420 1.580790 -0.657488 4 1 0 0.531278 1.484135 -1.743279 5 6 0 2.285801 1.072445 0.795432 6 6 0 -0.654410 1.194101 0.026668 7 1 0 3.181912 1.256602 1.385872 8 1 0 -0.761168 1.378474 1.105852 9 6 0 -1.705224 0.325764 -0.532440 10 8 0 -1.707002 -0.333343 -1.547250 11 8 0 -2.715662 0.249657 0.401471 12 6 0 -3.706754 -0.794487 0.222957 13 1 0 -4.532584 -0.459097 0.859340 14 1 0 -4.004688 -0.873290 -0.828071 15 1 0 -3.274866 -1.734604 0.581067 16 6 0 1.796630 -0.337620 0.793508 17 8 0 1.187016 -0.945991 1.638176 18 8 0 2.128069 -0.886137 -0.425470 19 6 0 1.604720 -2.205759 -0.735854 20 1 0 2.290064 -2.564514 -1.510809 21 1 0 1.614607 -2.848946 0.150001 22 1 0 0.586232 -2.077056 -1.121767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089636 0.000000 3 C 1.477760 2.213576 0.000000 4 H 2.199608 2.752873 1.094927 0.000000 5 C 1.338875 2.146466 2.412314 3.113342 0.000000 6 C 2.425824 3.183669 1.337953 2.150044 3.041486 7 H 2.154440 2.567876 3.444145 4.107215 1.088828 8 H 2.673848 3.345876 2.136684 3.130357 3.077993 9 C 3.786137 4.579943 2.478541 2.794619 4.271892 10 O 4.391323 5.214948 3.002600 2.889905 4.838065 11 O 4.698028 5.438842 3.574711 4.082463 5.083976 12 C 6.028533 6.827524 4.849410 5.197991 6.302688 13 H 6.682341 7.402044 5.574357 6.016018 6.988568 14 H 6.394033 7.168508 5.069916 5.193269 6.781733 15 H 6.187598 7.092413 5.122517 5.499964 6.232696 16 C 2.449883 3.472824 2.767252 3.369747 1.492507 17 O 3.360627 4.368387 3.497165 4.215418 2.447781 18 O 2.976350 3.966618 3.004724 3.147150 2.313336 19 C 4.288999 5.321015 3.965826 3.972720 3.681756 20 H 4.884274 5.833342 4.623572 4.420286 4.306534 21 H 4.852401 5.907413 4.656354 4.851154 4.030433 22 H 4.382549 5.424772 3.690568 3.615436 4.059993 6 7 8 9 10 6 C 0.000000 7 H 4.070467 0.000000 8 H 1.100013 3.954889 0.000000 9 C 1.473371 5.332024 2.164126 0.000000 10 O 2.432746 5.918835 3.296039 1.210068 0.000000 11 O 2.298089 6.063361 2.364408 1.378030 2.270418 12 C 3.648262 7.281006 3.765334 2.414892 2.710220 13 H 4.297283 7.920499 4.202501 3.247617 3.713677 14 H 4.028529 7.815702 4.396694 2.610107 2.467412 15 H 3.968812 7.161355 4.035509 2.819360 2.991900 16 C 2.990285 2.193501 3.095944 3.802788 4.213621 17 O 3.250816 2.982395 3.079275 3.833274 4.347140 18 O 3.503428 2.997145 3.977575 4.021727 4.033825 19 C 4.152608 4.356283 4.672905 4.172016 3.889963 20 H 5.016069 4.877200 5.630639 5.027250 4.577772 21 H 4.637874 4.565013 4.942574 4.643898 4.499112 22 H 3.682196 4.913154 4.326484 3.372184 2.912129 11 12 13 14 15 11 O 0.000000 12 C 1.450644 0.000000 13 H 2.003293 1.095201 0.000000 14 H 2.105795 1.095278 1.815925 0.000000 15 H 2.069361 1.094802 1.812790 1.805594 0.000000 16 C 4.567205 5.551710 6.330722 6.047458 5.264671 17 O 4.264963 5.096546 5.792882 5.748169 4.652718 18 O 5.043370 5.871457 6.796867 6.145971 5.561000 19 C 5.097869 5.578778 6.577383 5.766232 5.076084 20 H 6.052575 6.488510 7.523225 6.553645 6.002761 21 H 5.330647 5.704647 6.633438 6.036250 5.033341 22 H 4.316984 4.677926 5.722312 4.755192 4.233792 16 17 18 19 20 16 C 0.000000 17 O 1.206320 0.000000 18 O 1.377182 2.268876 0.000000 19 C 2.421925 2.719837 1.453146 0.000000 20 H 3.242284 3.708428 2.005281 1.094969 0.000000 21 H 2.598844 2.453311 2.108892 1.094772 1.815332 22 H 2.856393 3.042621 2.068908 1.096728 1.814390 21 22 21 H 0.000000 22 H 1.808525 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3728534 0.6085833 0.5294985 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8897733130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000301 -0.000001 -0.000157 Rot= 1.000000 0.000019 0.000043 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215693988405 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.90D-07 Max=6.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.49D-08 NDo= 69 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 -0.000152156 -0.000106375 -0.000161852 2 1 -0.000045091 -0.000000932 -0.000032383 3 6 -0.000461589 -0.000291804 0.000463036 4 1 -0.000087208 0.000028919 0.000034285 5 6 0.000731760 0.000222903 -0.000616600 6 6 -0.000130537 -0.000857434 0.000655817 7 1 0.000087651 0.000051403 -0.000116545 8 1 0.000024859 -0.000152467 0.000060191 9 6 -0.000553364 -0.000006268 0.000060486 10 8 -0.001254634 0.001359870 -0.000736111 11 8 -0.000801894 -0.000534629 -0.000013522 12 6 -0.001162413 0.000324527 -0.001125516 13 1 -0.000110672 0.000043777 -0.000125691 14 1 -0.000045118 0.000083805 -0.000105611 15 1 -0.000164787 -0.000000924 -0.000112374 16 6 0.001139296 0.000089148 0.000070927 17 8 0.002313245 0.000413717 0.000843168 18 8 0.000752338 -0.000417397 0.000127877 19 6 -0.000033643 -0.000205557 0.000638665 20 1 -0.000021333 -0.000071280 0.000069720 21 1 -0.000029807 0.000014245 0.000073382 22 1 0.000005098 0.000012754 0.000048649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313245 RMS 0.000544587 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003373115 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.51667 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630680 2.002452 0.088141 2 1 0 1.929905 3.048872 0.033241 3 6 0 0.425510 1.578993 -0.654630 4 1 0 0.524801 1.486404 -1.741227 5 6 0 2.290350 1.073786 0.791598 6 6 0 -0.655197 1.188676 0.030780 7 1 0 3.188897 1.260506 1.377557 8 1 0 -0.759262 1.367099 1.111139 9 6 0 -1.708694 0.325789 -0.531935 10 8 0 -1.712941 -0.326986 -1.550857 11 8 0 -2.719354 0.247142 0.401477 12 6 0 -3.714132 -0.792353 0.215866 13 1 0 -4.541115 -0.455676 0.850050 14 1 0 -4.008387 -0.866880 -0.836545 15 1 0 -3.287222 -1.735171 0.572803 16 6 0 1.803768 -0.337029 0.793908 17 8 0 1.197940 -0.944135 1.642228 18 8 0 2.131527 -0.888042 -0.424920 19 6 0 1.604646 -2.207115 -0.731789 20 1 0 2.288935 -2.569986 -1.505750 21 1 0 1.612573 -2.848058 0.155747 22 1 0 0.586629 -2.076379 -1.118146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089745 0.000000 3 C 1.477653 2.212897 0.000000 4 H 2.199059 2.750338 1.095046 0.000000 5 C 1.338819 2.146157 2.413387 3.114903 0.000000 6 C 2.427088 3.184822 1.337933 2.149663 3.044387 7 H 2.154325 2.567197 3.444927 4.107949 1.088852 8 H 2.676195 3.349902 2.136943 3.130342 3.080304 9 C 3.787759 4.579739 2.477984 2.792475 4.278270 10 O 4.392311 5.213071 3.001492 2.886540 4.845163 11 O 4.701286 5.440671 3.574824 4.080624 5.092413 12 C 6.032766 6.829606 4.849504 5.195335 6.314092 13 H 6.686849 7.404264 5.574165 6.012479 7.000828 14 H 6.394309 7.166097 5.067034 5.187118 6.789045 15 H 6.196005 7.099056 5.125881 5.501345 6.248793 16 C 2.449742 3.472585 2.769295 3.374548 1.492369 17 O 3.359289 4.366774 3.498339 4.220000 2.447230 18 O 2.978092 3.968608 3.008242 3.154714 2.313851 19 C 4.288754 5.321321 3.966223 3.978330 3.681740 20 H 4.886816 5.836862 4.627179 4.429663 4.307538 21 H 4.851015 5.906733 4.654526 4.854824 4.030453 22 H 4.379730 5.422018 3.688164 3.617385 4.058735 6 7 8 9 10 6 C 0.000000 7 H 4.073822 0.000000 8 H 1.099927 3.958573 0.000000 9 C 1.473458 5.339125 2.164587 0.000000 10 O 2.432618 5.926530 3.296309 1.210098 0.000000 11 O 2.298836 6.073473 2.366407 1.377997 2.270264 12 C 3.649084 7.294900 3.767758 2.414793 2.709731 13 H 4.298308 7.935782 4.206315 3.247026 3.712073 14 H 4.027586 7.824891 4.397834 2.608416 2.463899 15 H 3.971173 7.180656 4.037878 2.821302 2.995209 16 C 2.992766 2.193478 3.094158 3.812424 4.226733 17 O 3.252654 2.982348 3.074817 3.845545 4.364619 18 O 3.505174 2.997201 3.975147 4.028912 4.045053 19 C 4.149674 4.357015 4.664702 4.175376 3.900275 20 H 5.015613 4.878121 5.624966 5.031388 4.587820 21 H 4.631805 4.567047 4.930104 4.645108 4.508586 22 H 3.677328 4.912752 4.317253 3.373805 2.921581 11 12 13 14 15 11 O 0.000000 12 C 1.450719 0.000000 13 H 2.003493 1.095191 0.000000 14 H 2.106027 1.095312 1.815900 0.000000 15 H 2.069152 1.094788 1.812794 1.805623 0.000000 16 C 4.577542 5.566747 6.346241 6.059725 5.284114 17 O 4.278294 5.117226 5.814026 5.766813 4.678256 18 O 5.050012 5.881453 6.807102 6.153733 5.574577 19 C 5.099475 5.584711 6.583323 5.771772 5.084787 20 H 6.054476 6.493131 7.527927 6.557795 6.009228 21 H 5.329751 5.709932 6.638783 6.041929 5.041869 22 H 4.317120 4.682398 5.726625 4.759870 4.240571 16 17 18 19 20 16 C 0.000000 17 O 1.206339 0.000000 18 O 1.377165 2.268884 0.000000 19 C 2.421698 2.719648 1.453178 0.000000 20 H 3.241899 3.707213 2.005469 1.094962 0.000000 21 H 2.597898 2.450811 2.109064 1.094802 1.815313 22 H 2.857047 3.045545 2.068675 1.096687 1.814313 21 22 21 H 0.000000 22 H 1.808550 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3742164 0.6064604 0.5280098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7266309093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000293 0.000002 -0.000156 Rot= 1.000000 0.000020 0.000044 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215911594915 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=6.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.48D-08 NDo= 69 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 -0.000155084 -0.000102586 -0.000163895 2 1 -0.000043663 -0.000001103 -0.000032058 3 6 -0.000454613 -0.000275089 0.000441499 4 1 -0.000086605 0.000031481 0.000033297 5 6 0.000687960 0.000217029 -0.000599410 6 6 -0.000117088 -0.000851861 0.000632548 7 1 0.000082462 0.000050036 -0.000112688 8 1 0.000026452 -0.000152091 0.000057288 9 6 -0.000534397 -0.000012511 0.000059767 10 8 -0.001233202 0.001342380 -0.000715700 11 8 -0.000759924 -0.000540882 0.000003460 12 6 -0.001147134 0.000349251 -0.001105246 13 1 -0.000107719 0.000047083 -0.000122726 14 1 -0.000044828 0.000087032 -0.000102869 15 1 -0.000165075 0.000001117 -0.000112544 16 6 0.001095289 0.000085467 0.000068788 17 8 0.002280714 0.000381305 0.000829072 18 8 0.000691159 -0.000386553 0.000111576 19 6 0.000014297 -0.000219523 0.000637952 20 1 -0.000014437 -0.000069451 0.000070598 21 1 -0.000022875 0.000014120 0.000073892 22 1 0.000008311 0.000005347 0.000047397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280714 RMS 0.000532602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003540447 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.69386 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629616 2.001867 0.087028 2 1 0 1.926606 3.048964 0.030759 3 6 0 0.422588 1.577265 -0.651847 4 1 0 0.518244 1.488911 -1.739239 5 6 0 2.294719 1.075123 0.787792 6 6 0 -0.655921 1.183169 0.034830 7 1 0 3.195624 1.264391 1.369345 8 1 0 -0.757203 1.355514 1.116353 9 6 0 -1.712119 0.325776 -0.531424 10 8 0 -1.718906 -0.320580 -1.554451 11 8 0 -2.722925 0.244550 0.401561 12 6 0 -3.721569 -0.790020 0.208760 13 1 0 -4.549606 -0.451939 0.840801 14 1 0 -4.012164 -0.860097 -0.845010 15 1 0 -3.299836 -1.735647 0.564376 16 6 0 1.810783 -0.336446 0.794299 17 8 0 1.208935 -0.942394 1.646299 18 8 0 2.134771 -0.889843 -0.424436 19 6 0 1.604873 -2.208585 -0.727646 20 1 0 2.288277 -2.575422 -1.500508 21 1 0 1.611022 -2.847157 0.161650 22 1 0 0.587308 -2.076241 -1.114530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089854 0.000000 3 C 1.477545 2.212221 0.000000 4 H 2.198528 2.747753 1.095161 0.000000 5 C 1.338764 2.145846 2.414452 3.116564 0.000000 6 C 2.428306 3.186009 1.337915 2.149293 3.047113 7 H 2.154203 2.566500 3.445698 4.108780 1.088879 8 H 2.678468 3.353971 2.137198 3.130330 3.082337 9 C 3.789321 4.579533 2.477438 2.790379 4.284460 10 O 4.393269 5.211188 3.000417 2.883269 4.852140 11 O 4.704434 5.442460 3.574919 4.078802 5.100565 12 C 6.036939 6.831645 4.849610 5.192710 6.325326 13 H 6.691197 7.406336 5.573902 6.008877 7.012810 14 H 6.394467 7.163569 5.064096 5.180934 6.796167 15 H 6.204544 7.105839 5.129427 5.502922 6.264932 16 C 2.449645 3.472378 2.771410 3.379556 1.492234 17 O 3.358120 4.365313 3.499785 4.224945 2.446698 18 O 2.979726 3.970484 3.011629 3.162332 2.314340 19 C 4.288615 5.321702 3.966888 3.984415 3.681735 20 H 4.889345 5.840318 4.630964 4.439461 4.308462 21 H 4.849634 5.906012 4.652919 4.858912 4.030356 22 H 4.377341 5.419699 3.686368 3.620130 4.057730 6 7 8 9 10 6 C 0.000000 7 H 4.076999 0.000000 8 H 1.099843 3.961963 0.000000 9 C 1.473540 5.346013 2.165039 0.000000 10 O 2.432490 5.934081 3.296567 1.210126 0.000000 11 O 2.299566 6.083247 2.368381 1.377965 2.270112 12 C 3.649921 7.308565 3.770213 2.414697 2.709233 13 H 4.299297 7.950706 4.210122 3.246410 3.710438 14 H 4.026590 7.833838 4.398937 2.606691 2.460370 15 H 3.973688 7.199944 4.040412 2.823312 2.998530 16 C 2.995104 2.193431 3.092087 3.821899 4.239762 17 O 3.254618 2.982203 3.070329 3.857886 4.382203 18 O 3.506603 2.997296 3.972301 4.035807 4.056084 19 C 4.146872 4.357685 4.656451 4.178986 3.910968 20 H 5.015234 4.878884 5.619179 5.035796 4.598341 21 H 4.625866 4.568842 4.917560 4.646625 4.518519 22 H 3.672928 4.912511 4.308305 3.375954 2.931638 11 12 13 14 15 11 O 0.000000 12 C 1.450792 0.000000 13 H 2.003695 1.095180 0.000000 14 H 2.106258 1.095347 1.815873 0.000000 15 H 2.068941 1.094775 1.812799 1.805649 0.000000 16 C 4.587625 5.581712 6.361607 6.071923 5.303683 17 O 4.291588 5.138055 5.835252 5.785609 4.704128 18 O 5.056315 5.891317 6.817146 6.161378 5.588209 19 C 5.101256 5.591079 6.589646 5.777828 5.094032 20 H 6.056588 6.498270 7.533097 6.562589 6.016309 21 H 5.329100 5.715817 6.644671 6.048305 5.051155 22 H 4.317666 4.687418 5.731454 4.765164 4.247896 16 17 18 19 20 16 C 0.000000 17 O 1.206357 0.000000 18 O 1.377146 2.268893 0.000000 19 C 2.421492 2.719489 1.453206 0.000000 20 H 3.241475 3.705963 2.005660 1.094956 0.000000 21 H 2.596887 2.448261 2.109238 1.094833 1.815292 22 H 2.857867 3.048640 2.068432 1.096646 1.814237 21 22 21 H 0.000000 22 H 1.808573 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755440 0.6043543 0.5265312 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5637590071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000285 0.000005 -0.000154 Rot= 1.000000 0.000021 0.000045 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216124681926 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=6.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.47D-08 NDo= 69 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 -0.000158106 -0.000099020 -0.000164842 2 1 -0.000042390 -0.000001245 -0.000031618 3 6 -0.000447693 -0.000259781 0.000421224 4 1 -0.000085918 0.000033792 0.000032436 5 6 0.000646657 0.000211368 -0.000582131 6 6 -0.000104677 -0.000846465 0.000609304 7 1 0.000077562 0.000048739 -0.000108896 8 1 0.000027860 -0.000151665 0.000054367 9 6 -0.000516778 -0.000018287 0.000057968 10 8 -0.001213421 0.001325581 -0.000696968 11 8 -0.000720845 -0.000545789 0.000017911 12 6 -0.001131166 0.000372211 -0.001083509 13 1 -0.000104695 0.000050093 -0.000119498 14 1 -0.000044637 0.000089934 -0.000099982 15 1 -0.000165018 0.000003167 -0.000112560 16 6 0.001053773 0.000081909 0.000066888 17 8 0.002248301 0.000351100 0.000814338 18 8 0.000634827 -0.000357803 0.000096900 19 6 0.000059344 -0.000232553 0.000636795 20 1 -0.000008012 -0.000067646 0.000071287 21 1 -0.000016291 0.000013922 0.000074240 22 1 0.000011324 -0.000001562 0.000046346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248301 RMS 0.000521292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003714519 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.87105 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628511 2.001291 0.085893 2 1 0 1.923333 3.049040 0.028266 3 6 0 0.419655 1.575599 -0.649138 4 1 0 0.511615 1.491645 -1.737309 5 6 0 2.298910 1.076454 0.784021 6 6 0 -0.656583 1.177584 0.038809 7 1 0 3.202095 1.268255 1.361247 8 1 0 -0.755002 1.343728 1.121484 9 6 0 -1.715500 0.325728 -0.530914 10 8 0 -1.724898 -0.314125 -1.558032 11 8 0 -2.726377 0.241888 0.401715 12 6 0 -3.729054 -0.787491 0.201656 13 1 0 -4.558037 -0.447899 0.831625 14 1 0 -4.016022 -0.852959 -0.853440 15 1 0 -3.312680 -1.736026 0.555800 16 6 0 1.817676 -0.335872 0.794684 17 8 0 1.219992 -0.940764 1.650382 18 8 0 2.137812 -0.891546 -0.424011 19 6 0 1.605393 -2.210168 -0.723427 20 1 0 2.288077 -2.580819 -1.495098 21 1 0 1.609948 -2.846250 0.167699 22 1 0 0.588259 -2.076626 -1.110911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089963 0.000000 3 C 1.477436 2.211550 0.000000 4 H 2.198013 2.745120 1.095271 0.000000 5 C 1.338709 2.145535 2.415510 3.118319 0.000000 6 C 2.429479 3.187229 1.337900 2.148934 3.049673 7 H 2.154074 2.565787 3.446459 4.109700 1.088908 8 H 2.680667 3.358079 2.137449 3.130319 3.084103 9 C 3.790828 4.579325 2.476902 2.788331 4.290470 10 O 4.394201 5.209301 2.999376 2.880093 4.859008 11 O 4.707472 5.444205 3.574996 4.076997 5.108441 12 C 6.041044 6.833631 4.849725 5.190117 6.336386 13 H 6.695374 7.408247 5.573565 6.005216 7.024503 14 H 6.394517 7.160932 5.061113 5.174736 6.803108 15 H 6.213190 7.112734 5.133134 5.504674 6.281088 16 C 2.449591 3.472202 2.773590 3.384760 1.492100 17 O 3.357112 4.363999 3.501488 4.230232 2.446183 18 O 2.981258 3.972251 3.014888 3.169995 2.314804 19 C 4.288580 5.322161 3.967810 3.990955 3.681745 20 H 4.891860 5.843714 4.634917 4.449657 4.309309 21 H 4.848267 5.905260 4.651534 4.863406 4.030152 22 H 4.375370 5.417803 3.685160 3.623645 4.056970 6 7 8 9 10 6 C 0.000000 7 H 4.080007 0.000000 8 H 1.099761 3.965072 0.000000 9 C 1.473618 5.352698 2.165480 0.000000 10 O 2.432365 5.941497 3.296815 1.210154 0.000000 11 O 2.300277 6.092694 2.370325 1.377933 2.269960 12 C 3.650770 7.321992 3.772687 2.414605 2.708730 13 H 4.300244 7.965258 4.213909 3.245771 3.708778 14 H 4.025549 7.842551 4.400002 2.604943 2.456836 15 H 3.976337 7.219193 4.043094 2.825378 3.001856 16 C 2.997308 2.193361 3.089745 3.831222 4.252715 17 O 3.256701 2.981962 3.065818 3.870294 4.399884 18 O 3.507727 2.997430 3.969053 4.042425 4.066934 19 C 4.144201 4.358297 4.648154 4.182841 3.922038 20 H 5.014927 4.879499 5.613279 5.040466 4.609320 21 H 4.620067 4.570409 4.904958 4.648452 4.528908 22 H 3.668974 4.912426 4.299623 3.378610 2.942282 11 12 13 14 15 11 O 0.000000 12 C 1.450864 0.000000 13 H 2.003898 1.095170 0.000000 14 H 2.106487 1.095383 1.815846 0.000000 15 H 2.068729 1.094762 1.812806 1.805673 0.000000 16 C 4.597461 5.596593 6.376804 6.084055 5.323350 17 O 4.304843 5.159008 5.856527 5.804540 4.730293 18 O 5.062296 5.901052 6.826994 6.168921 5.601879 19 C 5.103210 5.597867 6.596336 5.784395 5.103790 20 H 6.058905 6.503911 7.538718 6.568020 6.023980 21 H 5.328703 5.722288 6.651085 6.055367 5.061175 22 H 4.318606 4.692962 5.736773 4.771065 4.255733 16 17 18 19 20 16 C 0.000000 17 O 1.206375 0.000000 18 O 1.377127 2.268904 0.000000 19 C 2.421304 2.719355 1.453232 0.000000 20 H 3.241013 3.704677 2.005854 1.094950 0.000000 21 H 2.595816 2.445668 2.109414 1.094864 1.815270 22 H 2.858843 3.051886 2.068178 1.096603 1.814164 21 22 21 H 0.000000 22 H 1.808594 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3768363 0.6022648 0.5250626 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4011746280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000277 0.000008 -0.000152 Rot= 1.000000 0.000022 0.000046 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216333490574 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.83D-07 Max=6.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.19D-08 Max=2.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.46D-08 NDo= 69 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 -0.000161198 -0.000095703 -0.000164847 2 1 -0.000041255 -0.000001363 -0.000031077 3 6 -0.000440856 -0.000245778 0.000402107 4 1 -0.000085159 0.000035859 0.000031687 5 6 0.000607697 0.000205885 -0.000564842 6 6 -0.000093279 -0.000841130 0.000586127 7 1 0.000072935 0.000047506 -0.000105177 8 1 0.000029088 -0.000151178 0.000051437 9 6 -0.000500443 -0.000023582 0.000055205 10 8 -0.001195111 0.001309466 -0.000679736 11 8 -0.000684473 -0.000549445 0.000030055 12 6 -0.001114585 0.000393431 -0.001060497 13 1 -0.000101621 0.000052811 -0.000116042 14 1 -0.000044531 0.000092526 -0.000096979 15 1 -0.000164638 0.000005210 -0.000112430 16 6 0.001014614 0.000078462 0.000065220 17 8 0.002216001 0.000322966 0.000799076 18 8 0.000583138 -0.000331160 0.000083824 19 6 0.000101611 -0.000244606 0.000635186 20 1 -0.000002042 -0.000065858 0.000071792 21 1 -0.000010045 0.000013659 0.000074433 22 1 0.000014152 -0.000007980 0.000045479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216001 RMS 0.000510588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003893192 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.04824 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627366 2.000721 0.084740 2 1 0 1.920079 3.049099 0.025771 3 6 0 0.416714 1.573992 -0.646502 4 1 0 0.504923 1.494592 -1.735432 5 6 0 2.302927 1.077779 0.780290 6 6 0 -0.657188 1.171923 0.042713 7 1 0 3.208315 1.272100 1.353269 8 1 0 -0.752667 1.331750 1.126522 9 6 0 -1.718842 0.325646 -0.530413 10 8 0 -1.730921 -0.307624 -1.561606 11 8 0 -2.729717 0.239161 0.401930 12 6 0 -3.736577 -0.784775 0.194569 13 1 0 -4.566394 -0.443571 0.822548 14 1 0 -4.019967 -0.845483 -0.861814 15 1 0 -3.325727 -1.736305 0.547086 16 6 0 1.824451 -0.335307 0.795062 17 8 0 1.231104 -0.939242 1.654472 18 8 0 2.140663 -0.893155 -0.423642 19 6 0 1.606200 -2.211859 -0.719139 20 1 0 2.288319 -2.586171 -1.489534 21 1 0 1.609345 -2.845344 0.173881 22 1 0 0.589471 -2.077516 -1.107281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090071 0.000000 3 C 1.477326 2.210883 0.000000 4 H 2.197515 2.742443 1.095378 0.000000 5 C 1.338655 2.145222 2.416561 3.120162 0.000000 6 C 2.430609 3.188477 1.337887 2.148585 3.052076 7 H 2.153939 2.565059 3.447210 4.110706 1.088941 8 H 2.682796 3.362219 2.137696 3.130309 3.085618 9 C 3.792282 4.579114 2.476377 2.786331 4.296309 10 O 4.395111 5.207414 2.998371 2.877012 4.865773 11 O 4.710401 5.445903 3.575054 4.075208 5.116048 12 C 6.045076 6.835558 4.849846 5.187557 6.347266 13 H 6.699372 7.409989 5.573152 6.001500 7.035898 14 H 6.394467 7.158193 5.058097 5.168539 6.809878 15 H 6.221918 7.119715 5.136981 5.506584 6.297237 16 C 2.449577 3.472054 2.775833 3.390145 1.491968 17 O 3.356258 4.362823 3.503435 4.235839 2.445684 18 O 2.982691 3.973914 3.018026 3.177699 2.315245 19 C 4.288649 5.322697 3.968982 3.997930 3.681771 20 H 4.894362 5.847053 4.639026 4.460224 4.310086 21 H 4.846919 5.904486 4.650369 4.868293 4.029849 22 H 4.373804 5.416319 3.684517 3.627902 4.056444 6 7 8 9 10 6 C 0.000000 7 H 4.082855 0.000000 8 H 1.099683 3.967915 0.000000 9 C 1.473692 5.359189 2.165911 0.000000 10 O 2.432242 5.948787 3.297053 1.210180 0.000000 11 O 2.300969 6.101822 2.372237 1.377901 2.269811 12 C 3.651625 7.335179 3.775173 2.414516 2.708225 13 H 4.301146 7.979429 4.217662 3.245112 3.707098 14 H 4.024472 7.851039 4.401030 2.603180 2.453310 15 H 3.979105 7.238379 4.045904 2.827494 3.005181 16 C 2.999384 2.193269 3.087148 3.840399 4.265597 17 O 3.258900 2.981631 3.061287 3.882762 4.417656 18 O 3.508562 2.997602 3.965422 4.048784 4.077619 19 C 4.141658 4.358855 4.639815 4.186939 3.933477 20 H 5.014685 4.879977 5.607267 5.045387 4.620742 21 H 4.614414 4.571762 4.892315 4.650595 4.539749 22 H 3.665446 4.912492 4.291189 3.381755 2.953497 11 12 13 14 15 11 O 0.000000 12 C 1.450934 0.000000 13 H 2.004102 1.095159 0.000000 14 H 2.106714 1.095418 1.815817 0.000000 15 H 2.068517 1.094748 1.812814 1.805694 0.000000 16 C 4.607061 5.611385 6.391821 6.096125 5.343091 17 O 4.318055 5.180060 5.877819 5.823592 4.756713 18 O 5.067970 5.910659 6.836646 6.176377 5.615571 19 C 5.105338 5.605060 6.603375 5.791468 5.114038 20 H 6.061421 6.510038 7.544769 6.574078 6.032214 21 H 5.328569 5.729333 6.658006 6.063107 5.071902 22 H 4.319921 4.699009 5.742557 4.777560 4.264051 16 17 18 19 20 16 C 0.000000 17 O 1.206393 0.000000 18 O 1.377107 2.268916 0.000000 19 C 2.421134 2.719243 1.453256 0.000000 20 H 3.240516 3.703357 2.006049 1.094944 0.000000 21 H 2.594692 2.443039 2.109592 1.094897 1.815248 22 H 2.859961 3.055264 2.067915 1.096559 1.814092 21 22 21 H 0.000000 22 H 1.808613 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3780937 0.6001919 0.5236040 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2388865075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000269 0.000010 -0.000149 Rot= 1.000000 0.000023 0.000047 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216538235340 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.81D-07 Max=6.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.19D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.44D-08 NDo= 69 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 -0.000164327 -0.000092657 -0.000164032 2 1 -0.000040246 -0.000001465 -0.000030451 3 6 -0.000434116 -0.000232993 0.000384047 4 1 -0.000084335 0.000037696 0.000031036 5 6 0.000570943 0.000200578 -0.000547618 6 6 -0.000082898 -0.000835779 0.000563041 7 1 0.000068564 0.000046336 -0.000101539 8 1 0.000030144 -0.000150617 0.000048504 9 6 -0.000485286 -0.000028366 0.000051618 10 8 -0.001178109 0.001294023 -0.000663836 11 8 -0.000650638 -0.000551951 0.000040104 12 6 -0.001097458 0.000412940 -0.001036398 13 1 -0.000098513 0.000055242 -0.000112392 14 1 -0.000044497 0.000094826 -0.000093884 15 1 -0.000163959 0.000007233 -0.000112160 16 6 0.000977667 0.000075082 0.000063774 17 8 0.002183804 0.000296784 0.000783388 18 8 0.000535869 -0.000306596 0.000072303 19 6 0.000141222 -0.000255661 0.000633120 20 1 0.000003491 -0.000064076 0.000072118 21 1 -0.000004131 0.000013339 0.000074475 22 1 0.000016808 -0.000013919 0.000044781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183804 RMS 0.000500427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004074102 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.22543 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626179 2.000158 0.083576 2 1 0 1.916839 3.049145 0.023283 3 6 0 0.413765 1.572439 -0.643936 4 1 0 0.498178 1.497741 -1.733603 5 6 0 2.306776 1.079097 0.776604 6 6 0 -0.657740 1.166189 0.046535 7 1 0 3.214288 1.275925 1.345417 8 1 0 -0.750210 1.319588 1.131455 9 6 0 -1.722147 0.325531 -0.529926 10 8 0 -1.736975 -0.301076 -1.565173 11 8 0 -2.732950 0.236375 0.402198 12 6 0 -3.744129 -0.781878 0.187515 13 1 0 -4.574661 -0.438970 0.813599 14 1 0 -4.024001 -0.837685 -0.870113 15 1 0 -3.338948 -1.736477 0.538247 16 6 0 1.831111 -0.334752 0.795435 17 8 0 1.242261 -0.937823 1.658562 18 8 0 2.143336 -0.894673 -0.423322 19 6 0 1.607288 -2.213656 -0.714785 20 1 0 2.288987 -2.591474 -1.483831 21 1 0 1.609207 -2.844447 0.180184 22 1 0 0.590932 -2.078891 -1.103633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090179 0.000000 3 C 1.477215 2.210220 0.000000 4 H 2.197032 2.739726 1.095482 0.000000 5 C 1.338601 2.144908 2.417604 3.122087 0.000000 6 C 2.431699 3.189752 1.337876 2.148247 3.054331 7 H 2.153798 2.564317 3.447952 4.111790 1.088976 8 H 2.684856 3.366387 2.137940 3.130299 3.086895 9 C 3.793685 4.578900 2.475863 2.784378 4.301988 10 O 4.396005 5.205529 2.997402 2.874026 4.872445 11 O 4.713222 5.447549 3.575092 4.073437 5.123397 12 C 6.049028 6.837416 4.849969 5.185029 6.357963 13 H 6.703186 7.411553 5.572663 5.997732 7.046990 14 H 6.394326 7.155360 5.055059 5.162357 6.816484 15 H 6.230703 7.126757 5.140947 5.508631 6.313356 16 C 2.449601 3.471933 2.778135 3.395699 1.491837 17 O 3.355549 4.361777 3.505612 4.241747 2.445201 18 O 2.984032 3.975482 3.021047 3.185439 2.315665 19 C 4.288819 5.323311 3.970394 4.005319 3.681813 20 H 4.896852 5.850338 4.643280 4.471136 4.310797 21 H 4.845598 5.903700 4.649423 4.873557 4.029456 22 H 4.372624 5.415230 3.684416 3.632873 4.056143 6 7 8 9 10 6 C 0.000000 7 H 4.085552 0.000000 8 H 1.099607 3.970508 0.000000 9 C 1.473762 5.365496 2.166333 0.000000 10 O 2.432122 5.955961 3.297281 1.210204 0.000000 11 O 2.301641 6.110644 2.374116 1.377871 2.269663 12 C 3.652484 7.348119 3.777662 2.414433 2.707720 13 H 4.301999 7.993211 4.221372 3.244435 3.705406 14 H 4.023365 7.859310 4.402023 2.601409 2.449805 15 H 3.981976 7.257479 4.048827 2.829650 3.008500 16 C 3.001342 2.193157 3.084310 3.849441 4.278416 17 O 3.261211 2.981213 3.056745 3.895287 4.435511 18 O 3.509123 2.997811 3.961426 4.054901 4.088153 19 C 4.139240 4.359364 4.631438 4.191274 3.945277 20 H 5.014503 4.880327 5.601147 5.050549 4.632592 21 H 4.608916 4.572911 4.879647 4.653057 4.551037 22 H 3.662323 4.912701 4.282983 3.385369 2.965265 11 12 13 14 15 11 O 0.000000 12 C 1.451003 0.000000 13 H 2.004305 1.095149 0.000000 14 H 2.106939 1.095454 1.815789 0.000000 15 H 2.068305 1.094735 1.812823 1.805714 0.000000 16 C 4.616436 5.626081 6.406645 6.108136 5.362881 17 O 4.331223 5.201190 5.899101 5.842751 4.783350 18 O 5.073354 5.920142 6.846102 6.183762 5.629271 19 C 5.107638 5.612646 6.610745 5.799037 5.124748 20 H 6.064131 6.516634 7.551233 6.580748 6.040983 21 H 5.328703 5.736937 6.665414 6.071511 5.083310 22 H 4.321594 4.705535 5.748780 4.784635 4.272819 16 17 18 19 20 16 C 0.000000 17 O 1.206411 0.000000 18 O 1.377086 2.268929 0.000000 19 C 2.420980 2.719148 1.453277 0.000000 20 H 3.239984 3.702003 2.006246 1.094939 0.000000 21 H 2.593520 2.440382 2.109771 1.094929 1.815225 22 H 2.861211 3.058755 2.067644 1.096514 1.814023 21 22 21 H 0.000000 22 H 1.808631 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3793166 0.5981354 0.5221553 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0768958561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000260 0.000013 -0.000145 Rot= 1.000000 0.000023 0.000047 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216739106032 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.78D-07 Max=6.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.18D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.43D-08 NDo= 69 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 -0.000167463 -0.000089891 -0.000162528 2 1 -0.000039346 -0.000001555 -0.000029757 3 6 -0.000427486 -0.000221346 0.000366970 4 1 -0.000083453 0.000039307 0.000030473 5 6 0.000536256 0.000195397 -0.000530513 6 6 -0.000073479 -0.000830300 0.000540091 7 1 0.000064431 0.000045222 -0.000097983 8 1 0.000031034 -0.000149972 0.000045577 9 6 -0.000471264 -0.000032652 0.000047292 10 8 -0.001162256 0.001279230 -0.000649099 11 8 -0.000619158 -0.000553395 0.000048267 12 6 -0.001079859 0.000430772 -0.001011388 13 1 -0.000095387 0.000057391 -0.000108583 14 1 -0.000044519 0.000096851 -0.000090719 15 1 -0.000163002 0.000009222 -0.000111760 16 6 0.000942803 0.000071782 0.000062546 17 8 0.002151696 0.000272433 0.000767364 18 8 0.000492784 -0.000284061 0.000062276 19 6 0.000178289 -0.000265712 0.000630593 20 1 0.000008610 -0.000062298 0.000072271 21 1 0.000001464 0.000012968 0.000074375 22 1 0.000019306 -0.000019393 0.000044236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151696 RMS 0.000490749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004255659 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.40262 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624950 1.999600 0.082405 2 1 0 1.913606 3.049176 0.020809 3 6 0 0.410811 1.570937 -0.641439 4 1 0 0.491387 1.501078 -1.731818 5 6 0 2.310459 1.080408 0.772965 6 6 0 -0.658242 1.160385 0.050269 7 1 0 3.220020 1.279730 1.337695 8 1 0 -0.747641 1.307254 1.136276 9 6 0 -1.725419 0.325388 -0.529459 10 8 0 -1.743063 -0.294483 -1.568737 11 8 0 -2.736081 0.233533 0.402513 12 6 0 -3.751701 -0.778806 0.180505 13 1 0 -4.582825 -0.434113 0.804801 14 1 0 -4.028127 -0.829581 -0.878319 15 1 0 -3.352320 -1.736540 0.529295 16 6 0 1.837661 -0.334207 0.795804 17 8 0 1.253458 -0.936503 1.662647 18 8 0 2.145842 -0.896107 -0.423047 19 6 0 1.608647 -2.215553 -0.710369 20 1 0 2.290065 -2.596721 -1.478003 21 1 0 1.609523 -2.843564 0.186595 22 1 0 0.592632 -2.080732 -1.099958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090287 0.000000 3 C 1.477103 2.209560 0.000000 4 H 2.196564 2.736972 1.095582 0.000000 5 C 1.338548 2.144593 2.418640 3.124088 0.000000 6 C 2.432751 3.191050 1.337866 2.147918 3.056447 7 H 2.153652 2.563560 3.448685 4.112948 1.089014 8 H 2.686852 3.370578 2.138179 3.130291 3.087949 9 C 3.795041 4.578681 2.475361 2.782471 4.307514 10 O 4.396885 5.203647 2.996472 2.871132 4.879030 11 O 4.715936 5.449141 3.575110 4.071681 5.130497 12 C 6.052894 6.839199 4.850091 5.182532 6.368474 13 H 6.706809 7.412932 5.572095 5.993916 7.057773 14 H 6.394102 7.152439 5.052007 5.156204 6.822937 15 H 6.239524 7.133835 5.145014 5.510797 6.329426 16 C 2.449661 3.471838 2.780492 3.401410 1.491708 17 O 3.354977 4.360856 3.508008 4.247934 2.444732 18 O 2.985286 3.976958 3.023960 3.193212 2.316064 19 C 4.289088 5.324002 3.972036 4.013101 3.681872 20 H 4.899329 5.853573 4.647667 4.482369 4.311445 21 H 4.844309 5.902909 4.648695 4.879186 4.028982 22 H 4.371815 5.414521 3.684831 3.638525 4.056054 6 7 8 9 10 6 C 0.000000 7 H 4.088107 0.000000 8 H 1.099533 3.972866 0.000000 9 C 1.473829 5.371629 2.166745 0.000000 10 O 2.432007 5.963027 3.297502 1.210227 0.000000 11 O 2.302292 6.119170 2.375958 1.377842 2.269518 12 C 3.653342 7.360812 3.780148 2.414355 2.707220 13 H 4.302801 8.006599 4.225029 3.243742 3.703705 14 H 4.022234 7.867373 4.402982 2.599639 2.446329 15 H 3.984933 7.276472 4.051846 2.831839 3.011806 16 C 3.003190 2.193024 3.081250 3.858358 4.291178 17 O 3.263632 2.980713 3.052198 3.907864 4.453444 18 O 3.509426 2.998056 3.957086 4.060792 4.098553 19 C 4.136945 4.359828 4.623026 4.195844 3.957432 20 H 5.014377 4.880559 5.594921 5.055944 4.644852 21 H 4.603580 4.573870 4.866971 4.655838 4.562767 22 H 3.659583 4.913047 4.274988 3.389431 2.977568 11 12 13 14 15 11 O 0.000000 12 C 1.451069 0.000000 13 H 2.004508 1.095138 0.000000 14 H 2.107160 1.095490 1.815759 0.000000 15 H 2.068094 1.094721 1.812833 1.805732 0.000000 16 C 4.625594 5.640676 6.421269 6.120094 5.382700 17 O 4.344346 5.222377 5.920346 5.862003 4.810170 18 O 5.078466 5.929506 6.855364 6.191090 5.642966 19 C 5.110108 5.620608 6.618429 5.807095 5.135895 20 H 6.067028 6.523679 7.558088 6.588016 6.050261 21 H 5.329112 5.745084 6.673291 6.080566 5.095374 22 H 4.323607 4.712518 5.755417 4.792278 4.282007 16 17 18 19 20 16 C 0.000000 17 O 1.206429 0.000000 18 O 1.377064 2.268942 0.000000 19 C 2.420841 2.719069 1.453297 0.000000 20 H 3.239420 3.700616 2.006445 1.094934 0.000000 21 H 2.592307 2.437702 2.109950 1.094963 1.815201 22 H 2.862579 3.062341 2.067367 1.096468 1.813957 21 22 21 H 0.000000 22 H 1.808646 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3805059 0.5960948 0.5207161 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9151975521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000252 0.000015 -0.000141 Rot= 1.000000 0.000024 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216936269820 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.76D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.41D-08 NDo= 69 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 -0.000170583 -0.000087414 -0.000160443 2 1 -0.000038544 -0.000001638 -0.000029007 3 6 -0.000420960 -0.000210768 0.000350792 4 1 -0.000082517 0.000040700 0.000029983 5 6 0.000503516 0.000190333 -0.000513579 6 6 -0.000065001 -0.000824617 0.000517306 7 1 0.000060524 0.000044162 -0.000094516 8 1 0.000031764 -0.000149231 0.000042664 9 6 -0.000458287 -0.000036434 0.000042345 10 8 -0.001147407 0.001265058 -0.000635376 11 8 -0.000589873 -0.000553870 0.000054732 12 6 -0.001061853 0.000446964 -0.000985635 13 1 -0.000092257 0.000059265 -0.000104644 14 1 -0.000044587 0.000098616 -0.000087502 15 1 -0.000161791 0.000011168 -0.000111236 16 6 0.000909891 0.000068535 0.000061524 17 8 0.002119655 0.000249806 0.000751085 18 8 0.000453635 -0.000263488 0.000053672 19 6 0.000212941 -0.000274761 0.000627610 20 1 0.000013332 -0.000060519 0.000072256 21 1 0.000006749 0.000012553 0.000074140 22 1 0.000021652 -0.000024420 0.000043829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119655 RMS 0.000481499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004436556 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.57981 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623677 1.999046 0.081232 2 1 0 1.910377 3.049193 0.018356 3 6 0 0.407852 1.569480 -0.639009 4 1 0 0.484557 1.504591 -1.730070 5 6 0 2.313982 1.081710 0.769379 6 6 0 -0.658698 1.154514 0.053912 7 1 0 3.225516 1.283518 1.330109 8 1 0 -0.744971 1.294757 1.140975 9 6 0 -1.728661 0.325217 -0.529018 10 8 0 -1.749186 -0.287844 -1.572300 11 8 0 -2.739116 0.230642 0.402866 12 6 0 -3.759285 -0.775567 0.173551 13 1 0 -4.590876 -0.429015 0.796177 14 1 0 -4.032349 -0.821187 -0.886417 15 1 0 -3.365817 -1.736490 0.520240 16 6 0 1.844104 -0.333672 0.796169 17 8 0 1.264687 -0.935278 1.666722 18 8 0 2.148195 -0.897462 -0.422809 19 6 0 1.610272 -2.217547 -0.705896 20 1 0 2.291535 -2.601910 -1.472066 21 1 0 1.610287 -2.842702 0.193103 22 1 0 0.594562 -2.083016 -1.096250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090394 0.000000 3 C 1.476991 2.208904 0.000000 4 H 2.196109 2.734183 1.095678 0.000000 5 C 1.338496 2.144277 2.419670 3.126159 0.000000 6 C 2.433766 3.192369 1.337858 2.147598 3.058434 7 H 2.153500 2.562791 3.449409 4.114174 1.089054 8 H 2.688786 3.374787 2.138414 3.130282 3.088797 9 C 3.796351 4.578457 2.474870 2.780609 4.312897 10 O 4.397753 5.201769 2.995580 2.868330 4.885536 11 O 4.718544 5.450675 3.575108 4.069942 5.137358 12 C 6.056672 6.840902 4.850209 5.180066 6.378798 13 H 6.710239 7.414124 5.571448 5.990057 7.068244 14 H 6.393801 7.149437 5.048949 5.150090 6.829245 15 H 6.248360 7.140930 5.149163 5.513064 6.345427 16 C 2.449754 3.471767 2.782902 3.407267 1.491580 17 O 3.354536 4.360050 3.510609 4.254382 2.444276 18 O 2.986458 3.978350 3.026770 3.201012 2.316446 19 C 4.289453 5.324768 3.973897 4.021253 3.681948 20 H 4.901791 5.856757 4.652176 4.493894 4.312033 21 H 4.843058 5.902120 4.648183 4.885163 4.028435 22 H 4.371358 5.414175 3.685738 3.644826 4.056164 6 7 8 9 10 6 C 0.000000 7 H 4.090530 0.000000 8 H 1.099462 3.975005 0.000000 9 C 1.473894 5.377598 2.167148 0.000000 10 O 2.431897 5.969992 3.297716 1.210248 0.000000 11 O 2.302921 6.127410 2.377764 1.377813 2.269376 12 C 3.654198 7.373255 3.782623 2.414282 2.706726 13 H 4.303551 8.019591 4.228625 3.243036 3.702002 14 H 4.021086 7.875237 4.403906 2.597874 2.442893 15 H 3.987965 7.295341 4.054949 2.834053 3.015094 16 C 3.004940 2.192873 3.077983 3.867157 4.303890 17 O 3.266160 2.980136 3.047654 3.920492 4.471450 18 O 3.509490 2.998335 3.952424 4.066477 4.108836 19 C 4.134771 4.360250 4.614584 4.200644 3.969932 20 H 5.014300 4.880681 5.588592 5.061560 4.657507 21 H 4.598413 4.574651 4.854304 4.658942 4.574932 22 H 3.657203 4.913521 4.267186 3.393922 2.990388 11 12 13 14 15 11 O 0.000000 12 C 1.451133 0.000000 13 H 2.004709 1.095128 0.000000 14 H 2.107379 1.095526 1.815729 0.000000 15 H 2.067883 1.094707 1.812844 1.805748 0.000000 16 C 4.634549 5.655164 6.435686 6.132003 5.402528 17 O 4.357424 5.243602 5.941530 5.881337 4.837141 18 O 5.083322 5.938756 6.864434 6.198376 5.656645 19 C 5.112745 5.628932 6.626410 5.815632 5.147454 20 H 6.070105 6.531156 7.565315 6.595868 6.060022 21 H 5.329798 5.753758 6.681617 6.090257 5.108066 22 H 4.325942 4.719936 5.762444 4.800473 4.291587 16 17 18 19 20 16 C 0.000000 17 O 1.206448 0.000000 18 O 1.377040 2.268955 0.000000 19 C 2.420715 2.719000 1.453315 0.000000 20 H 3.238825 3.699199 2.006646 1.094929 0.000000 21 H 2.591059 2.435007 2.110130 1.094997 1.815177 22 H 2.864055 3.066005 2.067084 1.096422 1.813893 21 22 21 H 0.000000 22 H 1.808659 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816625 0.5940699 0.5192863 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7537812409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000244 0.000018 -0.000137 Rot= 1.000000 0.000025 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217129873270 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=5.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 69 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 -0.000173647 -0.000085238 -0.000157867 2 1 -0.000037826 -0.000001718 -0.000028213 3 6 -0.000414530 -0.000201192 0.000335435 4 1 -0.000081532 0.000041884 0.000029556 5 6 0.000472614 0.000185381 -0.000496860 6 6 -0.000057452 -0.000818673 0.000494712 7 1 0.000056828 0.000043150 -0.000091139 8 1 0.000032340 -0.000148387 0.000039770 9 6 -0.000446270 -0.000039700 0.000036883 10 8 -0.001133426 0.001251471 -0.000622522 11 8 -0.000562626 -0.000553463 0.000059681 12 6 -0.001043498 0.000461559 -0.000959290 13 1 -0.000089135 0.000060873 -0.000100605 14 1 -0.000044688 0.000100138 -0.000084251 15 1 -0.000160349 0.000013060 -0.000110596 16 6 0.000878787 0.000065323 0.000060693 17 8 0.002087664 0.000228799 0.000734627 18 8 0.000418174 -0.000244786 0.000046409 19 6 0.000245293 -0.000282824 0.000624174 20 1 0.000017683 -0.000058739 0.000072083 21 1 0.000011738 0.000012099 0.000073777 22 1 0.000023857 -0.000029017 0.000043543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087664 RMS 0.000472628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004615757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.75700 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622361 1.998493 0.080060 2 1 0 1.907146 3.049198 0.015929 3 6 0 0.404890 1.568065 -0.636644 4 1 0 0.477695 1.508265 -1.728357 5 6 0 2.317349 1.083004 0.765846 6 6 0 -0.659113 1.148582 0.057457 7 1 0 3.230781 1.287287 1.322660 8 1 0 -0.742210 1.282109 1.145544 9 6 0 -1.731878 0.325021 -0.528607 10 8 0 -1.755345 -0.281158 -1.575863 11 8 0 -2.742059 0.227706 0.403251 12 6 0 -3.766874 -0.772168 0.166664 13 1 0 -4.598805 -0.423694 0.787744 14 1 0 -4.036667 -0.812518 -0.894391 15 1 0 -3.379418 -1.736326 0.511092 16 6 0 1.850444 -0.333149 0.796533 17 8 0 1.275943 -0.934143 1.670785 18 8 0 2.150406 -0.898744 -0.422604 19 6 0 1.612154 -2.219632 -0.701370 20 1 0 2.293382 -2.607033 -1.466033 21 1 0 1.611488 -2.841865 0.199695 22 1 0 0.596710 -2.085724 -1.092500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090502 0.000000 3 C 1.476878 2.208252 0.000000 4 H 2.195668 2.731362 1.095771 0.000000 5 C 1.338444 2.143959 2.420695 3.128295 0.000000 6 C 2.434746 3.193705 1.337852 2.147286 3.060302 7 H 2.153343 2.562008 3.450126 4.115461 1.089096 8 H 2.690661 3.379011 2.138645 3.130274 3.089452 9 C 3.797618 4.578226 2.474390 2.778790 4.318146 10 O 4.398612 5.199895 2.994724 2.865616 4.891971 11 O 4.721049 5.452150 3.575085 4.068218 5.143989 12 C 6.060357 6.842518 4.850321 5.177629 6.388932 13 H 6.713472 7.415124 5.570722 5.986157 7.078404 14 H 6.393430 7.146359 5.045894 5.144025 6.835417 15 H 6.257192 7.148019 5.153376 5.515416 6.361342 16 C 2.449880 3.471719 2.785362 3.413256 1.491453 17 O 3.354216 4.359354 3.513404 4.261071 2.443833 18 O 2.987555 3.979665 3.029486 3.208839 2.316810 19 C 4.289909 5.325609 3.975968 4.029754 3.682041 20 H 4.904238 5.859892 4.656794 4.505687 4.312567 21 H 4.841849 5.901339 4.647884 4.891472 4.027823 22 H 4.371234 5.414173 3.687109 3.651744 4.056462 6 7 8 9 10 6 C 0.000000 7 H 4.092830 0.000000 8 H 1.099394 3.976940 0.000000 9 C 1.473956 5.383412 2.167542 0.000000 10 O 2.431792 5.976864 3.297924 1.210268 0.000000 11 O 2.303529 6.135377 2.379530 1.377786 2.269237 12 C 3.655049 7.385449 3.785083 2.414215 2.706241 13 H 4.304246 8.032185 4.232152 3.242318 3.700299 14 H 4.019925 7.882912 4.404799 2.596122 2.439504 15 H 3.991056 7.314069 4.058121 2.836285 3.018361 16 C 3.006599 2.192704 3.074528 3.875850 4.316559 17 O 3.268793 2.979485 3.043122 3.933167 4.489523 18 O 3.509331 2.998648 3.947459 4.071973 4.119018 19 C 4.132716 4.360634 4.606117 4.205669 3.982772 20 H 5.014269 4.880702 5.582166 5.067388 4.670540 21 H 4.593422 4.575265 4.841661 4.662369 4.587526 22 H 3.655164 4.914115 4.259559 3.398822 3.003708 11 12 13 14 15 11 O 0.000000 12 C 1.451195 0.000000 13 H 2.004909 1.095118 0.000000 14 H 2.107594 1.095561 1.815699 0.000000 15 H 2.067674 1.094693 1.812855 1.805763 0.000000 16 C 4.643309 5.669545 6.449890 6.143867 5.422346 17 O 4.370455 5.264847 5.962632 5.900741 4.864234 18 O 5.087941 5.947895 6.873315 6.205634 5.670298 19 C 5.115547 5.637604 6.634671 5.824638 5.159403 20 H 6.073355 6.539046 7.572893 6.604285 6.070239 21 H 5.330767 5.762943 6.690373 6.100568 5.121360 22 H 4.328581 4.727768 5.769838 4.809209 4.301532 16 17 18 19 20 16 C 0.000000 17 O 1.206466 0.000000 18 O 1.377015 2.268968 0.000000 19 C 2.420602 2.718941 1.453331 0.000000 20 H 3.238201 3.697752 2.006848 1.094925 0.000000 21 H 2.589781 2.432303 2.110310 1.095031 1.815152 22 H 2.865626 3.069729 2.066797 1.096376 1.813831 21 22 21 H 0.000000 22 H 1.808671 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3827874 0.5920601 0.5178655 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5926319620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000236 0.000020 -0.000132 Rot= 1.000000 0.000025 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217320044333 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.34D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.38D-08 NDo= 69 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 -0.000176634 -0.000083357 -0.000154897 2 1 -0.000037182 -0.000001798 -0.000027387 3 6 -0.000408187 -0.000192560 0.000320833 4 1 -0.000080499 0.000042863 0.000029188 5 6 0.000443434 0.000180508 -0.000480388 6 6 -0.000050779 -0.000812392 0.000472344 7 1 0.000053329 0.000042184 -0.000087852 8 1 0.000032768 -0.000147432 0.000036904 9 6 -0.000435154 -0.000042468 0.000030995 10 8 -0.001120189 0.001238432 -0.000610406 11 8 -0.000537263 -0.000552255 0.000063277 12 6 -0.001024854 0.000474603 -0.000932496 13 1 -0.000086032 0.000062222 -0.000096493 14 1 -0.000044810 0.000101432 -0.000080979 15 1 -0.000158695 0.000014891 -0.000109851 16 6 0.000849376 0.000062154 0.000060044 17 8 0.002055703 0.000209308 0.000718055 18 8 0.000386157 -0.000227861 0.000040398 19 6 0.000275463 -0.000289928 0.000620293 20 1 0.000021679 -0.000056956 0.000071759 21 1 0.000016439 0.000011614 0.000073297 22 1 0.000025929 -0.000033204 0.000043363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055703 RMS 0.000464091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004795978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.93420 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621002 1.997941 0.078893 2 1 0 1.903910 3.049188 0.013534 3 6 0 0.401925 1.566686 -0.634343 4 1 0 0.470807 1.512086 -1.726674 5 6 0 2.320566 1.084287 0.762371 6 6 0 -0.659492 1.142590 0.060903 7 1 0 3.235822 1.291039 1.315351 8 1 0 -0.739368 1.269321 1.149976 9 6 0 -1.735072 0.324804 -0.528230 10 8 0 -1.761543 -0.274425 -1.579428 11 8 0 -2.744917 0.224729 0.403662 12 6 0 -3.774462 -0.768617 0.159853 13 1 0 -4.606602 -0.418165 0.779521 14 1 0 -4.041084 -0.803590 -0.902230 15 1 0 -3.393101 -1.736046 0.501860 16 6 0 1.856687 -0.332639 0.796897 17 8 0 1.287220 -0.933094 1.674830 18 8 0 2.152488 -0.899959 -0.422426 19 6 0 1.614285 -2.221805 -0.696794 20 1 0 2.295587 -2.612088 -1.459918 21 1 0 1.613116 -2.841059 0.206362 22 1 0 0.599070 -2.088832 -1.088702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090609 0.000000 3 C 1.476764 2.207603 0.000000 4 H 2.195239 2.728514 1.095861 0.000000 5 C 1.338393 2.143640 2.421714 3.130489 0.000000 6 C 2.435694 3.195057 1.337846 2.146982 3.062058 7 H 2.153180 2.561213 3.450835 4.116806 1.089141 8 H 2.692481 3.383244 2.138871 3.130266 3.089930 9 C 3.798844 4.577986 2.473921 2.777014 4.323269 10 O 4.399464 5.198026 2.993906 2.862986 4.898340 11 O 4.723453 5.453564 3.575041 4.066509 5.150401 12 C 6.063945 6.844045 4.850423 5.175219 6.398878 13 H 6.716509 7.415931 5.569919 5.982220 7.088251 14 H 6.392996 7.143211 5.042847 5.138017 6.841459 15 H 6.266003 7.155086 5.157637 5.517835 6.377157 16 C 2.450037 3.471691 2.787869 3.419369 1.491327 17 O 3.354012 4.358759 3.516380 4.267982 2.443402 18 O 2.988582 3.980907 3.032114 3.216687 2.317159 19 C 4.290454 5.326520 3.978239 4.038581 3.682151 20 H 4.906666 5.862979 4.661511 4.517720 4.313048 21 H 4.840685 5.900573 4.647794 4.898099 4.027155 22 H 4.371423 5.414498 3.688919 3.659245 4.056933 6 7 8 9 10 6 C 0.000000 7 H 4.095016 0.000000 8 H 1.099327 3.978688 0.000000 9 C 1.474016 5.389080 2.167928 0.000000 10 O 2.431693 5.983651 3.298126 1.210287 0.000000 11 O 2.304116 6.143080 2.381257 1.377761 2.269102 12 C 3.655891 7.397394 3.787523 2.414154 2.705765 13 H 4.304886 8.044384 4.235604 3.241590 3.698603 14 H 4.018756 7.890405 4.405660 2.594387 2.436169 15 H 3.994196 7.332642 4.061352 2.838530 3.021602 16 C 3.008179 2.192519 3.070902 3.884446 4.329191 17 O 3.271531 2.978765 3.038612 3.945888 4.507660 18 O 3.508967 2.998992 3.942214 4.077298 4.129114 19 C 4.130777 4.360983 4.597630 4.210917 3.995941 20 H 5.014279 4.880631 5.575646 5.073420 4.683936 21 H 4.588613 4.575725 4.829059 4.666120 4.600541 22 H 3.653445 4.914820 4.252092 3.404113 3.017512 11 12 13 14 15 11 O 0.000000 12 C 1.451255 0.000000 13 H 2.005107 1.095108 0.000000 14 H 2.107805 1.095596 1.815668 0.000000 15 H 2.067467 1.094679 1.812867 1.805775 0.000000 16 C 4.651887 5.683813 6.463878 6.155690 5.442139 17 O 4.383441 5.286098 5.983633 5.920206 4.891421 18 O 5.092339 5.956932 6.882013 6.212876 5.683917 19 C 5.118513 5.646609 6.643196 5.834101 5.171717 20 H 6.076770 6.547330 7.580804 6.613250 6.080888 21 H 5.332020 5.772623 6.699539 6.111484 5.135230 22 H 4.331508 4.735993 5.777577 4.818469 4.311818 16 17 18 19 20 16 C 0.000000 17 O 1.206485 0.000000 18 O 1.376989 2.268980 0.000000 19 C 2.420499 2.718887 1.453346 0.000000 20 H 3.237550 3.696278 2.007050 1.094921 0.000000 21 H 2.588480 2.429596 2.110489 1.095065 1.815126 22 H 2.867281 3.073498 2.066507 1.096329 1.813772 21 22 21 H 0.000000 22 H 1.808681 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3838820 0.5900649 0.5164532 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4317317317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000228 0.000022 -0.000127 Rot= 1.000000 0.000026 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217506894227 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=5.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.37D-08 NDo= 69 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 -0.000179512 -0.000081769 -0.000151604 2 1 -0.000036602 -0.000001880 -0.000026536 3 6 -0.000401922 -0.000184814 0.000306924 4 1 -0.000079421 0.000043642 0.000028856 5 6 0.000415875 0.000175703 -0.000464192 6 6 -0.000044945 -0.000805725 0.000450236 7 1 0.000050017 0.000041257 -0.000084658 8 1 0.000033054 -0.000146357 0.000034073 9 6 -0.000424866 -0.000044746 0.000024762 10 8 -0.001107580 0.001225898 -0.000598904 11 8 -0.000513644 -0.000550321 0.000065677 12 6 -0.001005971 0.000486141 -0.000905385 13 1 -0.000082957 0.000063324 -0.000092334 14 1 -0.000044945 0.000102511 -0.000077701 15 1 -0.000156852 0.000016656 -0.000109006 16 6 0.000821530 0.000059022 0.000059567 17 8 0.002023756 0.000191241 0.000701423 18 8 0.000357339 -0.000212614 0.000035552 19 6 0.000303561 -0.000296097 0.000615976 20 1 0.000025343 -0.000055173 0.000071291 21 1 0.000020868 0.000011101 0.000072706 22 1 0.000027873 -0.000037000 0.000043275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023756 RMS 0.000455845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004973432 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.11139 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619599 1.997388 0.077733 2 1 0 1.900664 3.049165 0.011174 3 6 0 0.398959 1.565340 -0.632104 4 1 0 0.463899 1.516042 -1.725016 5 6 0 2.323636 1.085561 0.758953 6 6 0 -0.659839 1.136544 0.064245 7 1 0 3.240646 1.294774 1.308183 8 1 0 -0.736456 1.256405 1.154264 9 6 0 -1.738246 0.324568 -0.527891 10 8 0 -1.767780 -0.267644 -1.582996 11 8 0 -2.747694 0.221714 0.404093 12 6 0 -3.782042 -0.764921 0.153127 13 1 0 -4.614261 -0.412447 0.771524 14 1 0 -4.045599 -0.794415 -0.909923 15 1 0 -3.406848 -1.735648 0.492554 16 6 0 1.862836 -0.332141 0.797260 17 8 0 1.298514 -0.932126 1.678855 18 8 0 2.154453 -0.901113 -0.422270 19 6 0 1.616660 -2.224059 -0.692173 20 1 0 2.298136 -2.617069 -1.453734 21 1 0 1.615163 -2.840288 0.213092 22 1 0 0.601631 -2.092320 -1.084850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090716 0.000000 3 C 1.476650 2.206957 0.000000 4 H 2.194821 2.725641 1.095949 0.000000 5 C 1.338342 2.143320 2.422728 3.132737 0.000000 6 C 2.436611 3.196422 1.337842 2.146686 3.063714 7 H 2.153013 2.560405 3.451537 4.118201 1.089188 8 H 2.694248 3.387484 2.139093 3.130258 3.090246 9 C 3.800030 4.577738 2.473463 2.775276 4.328275 10 O 4.400310 5.196161 2.993123 2.860436 4.904649 11 O 4.725757 5.454915 3.574977 4.064814 5.156602 12 C 6.067435 6.845477 4.850513 5.172835 6.408636 13 H 6.719350 7.416545 5.569038 5.978251 7.097788 14 H 6.392503 7.139998 5.039814 5.132072 6.847380 15 H 6.274775 7.162112 5.161932 5.520307 6.392858 16 C 2.450222 3.471684 2.790422 3.425592 1.491201 17 O 3.353915 4.358260 3.519527 4.275097 2.442981 18 O 2.989545 3.982082 3.034663 3.224555 2.317495 19 C 4.291082 5.327500 3.980698 4.047713 3.682277 20 H 4.909075 5.866016 4.666315 4.529969 4.313479 21 H 4.839572 5.899826 4.647910 4.905026 4.026436 22 H 4.371907 5.415129 3.691143 3.667296 4.057566 6 7 8 9 10 6 C 0.000000 7 H 4.097096 0.000000 8 H 1.099263 3.980264 0.000000 9 C 1.474073 5.394611 2.168305 0.000000 10 O 2.431601 5.990359 3.298325 1.210304 0.000000 11 O 2.304680 6.150532 2.382944 1.377736 2.268970 12 C 3.656723 7.409092 3.789938 2.414099 2.705302 13 H 4.305470 8.056188 4.238977 3.240853 3.696915 14 H 4.017584 7.897726 4.406491 2.592673 2.432894 15 H 3.997374 7.351046 4.064632 2.840780 3.024812 16 C 3.009690 2.192317 3.067123 3.892953 4.341792 17 O 3.274372 2.977979 3.034133 3.958652 4.525856 18 O 3.508416 2.999367 3.936711 4.082469 4.139140 19 C 4.128955 4.361300 4.589130 4.216383 4.009434 20 H 5.014328 4.880474 5.569039 5.079645 4.697678 21 H 4.583992 4.576041 4.816514 4.670195 4.613972 22 H 3.652025 4.915629 4.244769 3.409777 3.031782 11 12 13 14 15 11 O 0.000000 12 C 1.451313 0.000000 13 H 2.005302 1.095099 0.000000 14 H 2.108012 1.095631 1.815637 0.000000 15 H 2.067263 1.094665 1.812879 1.805787 0.000000 16 C 4.660292 5.697969 6.477646 6.167478 5.461890 17 O 4.396381 5.307339 6.004517 5.939721 4.918677 18 O 5.096534 5.965870 6.890531 6.220116 5.697492 19 C 5.121639 5.655934 6.651971 5.844012 5.184376 20 H 6.080345 6.555990 7.589028 6.622746 6.091944 21 H 5.333559 5.782782 6.709097 6.122989 5.149652 22 H 4.334706 4.744593 5.785640 4.828241 4.322421 16 17 18 19 20 16 C 0.000000 17 O 1.206504 0.000000 18 O 1.376962 2.268992 0.000000 19 C 2.420407 2.718838 1.453360 0.000000 20 H 3.236875 3.694779 2.007254 1.094916 0.000000 21 H 2.587160 2.426893 2.110668 1.095100 1.815100 22 H 2.869008 3.077298 2.066215 1.096282 1.813716 21 22 21 H 0.000000 22 H 1.808689 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3849475 0.5880837 0.5150491 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2710596620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000220 0.000024 -0.000122 Rot= 1.000000 0.000026 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217690519225 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=5.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.35D-08 NDo= 69 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 -0.000182264 -0.000080470 -0.000148061 2 1 -0.000036076 -0.000001967 -0.000025671 3 6 -0.000395713 -0.000177897 0.000293650 4 1 -0.000078298 0.000044227 0.000028558 5 6 0.000389847 0.000170966 -0.000448292 6 6 -0.000039928 -0.000798632 0.000428408 7 1 0.000046880 0.000040365 -0.000081554 8 1 0.000033204 -0.000145157 0.000031285 9 6 -0.000415329 -0.000046553 0.000018257 10 8 -0.001095490 0.001213832 -0.000587894 11 8 -0.000491641 -0.000547731 0.000067025 12 6 -0.000986896 0.000496225 -0.000878073 13 1 -0.000079919 0.000064185 -0.000088150 14 1 -0.000045083 0.000103389 -0.000074426 15 1 -0.000154835 0.000018349 -0.000108070 16 6 0.000795134 0.000055916 0.000059243 17 8 0.001991803 0.000174504 0.000684783 18 8 0.000331487 -0.000198934 0.000031779 19 6 0.000329693 -0.000301368 0.000611235 20 1 0.000028693 -0.000053390 0.000070688 21 1 0.000025035 0.000010567 0.000072015 22 1 0.000029697 -0.000040426 0.000043265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991803 RMS 0.000447855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005148046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.28858 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618152 1.996832 0.076582 2 1 0 1.897406 3.049128 0.008852 3 6 0 0.395991 1.564022 -0.629926 4 1 0 0.456977 1.520117 -1.723381 5 6 0 2.326565 1.086823 0.755595 6 6 0 -0.660158 1.130449 0.067480 7 1 0 3.245258 1.298494 1.301156 8 1 0 -0.733485 1.243372 1.158403 9 6 0 -1.741405 0.324317 -0.527594 10 8 0 -1.774059 -0.260814 -1.586569 11 8 0 -2.750395 0.218664 0.404539 12 6 0 -3.789610 -0.761089 0.146492 13 1 0 -4.621777 -0.406555 0.763764 14 1 0 -4.050214 -0.785007 -0.917461 15 1 0 -3.420640 -1.735134 0.483181 16 6 0 1.868896 -0.331656 0.797626 17 8 0 1.309819 -0.931236 1.682858 18 8 0 2.156312 -0.902211 -0.422130 19 6 0 1.619269 -2.226391 -0.687509 20 1 0 2.301011 -2.621971 -1.447495 21 1 0 1.617617 -2.839556 0.219876 22 1 0 0.604387 -2.096167 -1.080938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090824 0.000000 3 C 1.476536 2.206315 0.000000 4 H 2.194414 2.722745 1.096034 0.000000 5 C 1.338291 2.142999 2.423738 3.135032 0.000000 6 C 2.437499 3.197796 1.337838 2.146396 3.065277 7 H 2.152842 2.559585 3.452232 4.119642 1.089237 8 H 2.695966 3.391726 2.139311 3.130250 3.090416 9 C 3.801179 4.577479 2.473015 2.773577 4.333171 10 O 4.401151 5.194298 2.992375 2.857963 4.910904 11 O 4.727964 5.456202 3.574892 4.063134 5.162603 12 C 6.070824 6.846812 4.850589 5.170476 6.418207 13 H 6.721994 7.416965 5.568082 5.974252 7.107018 14 H 6.391958 7.136724 5.036800 5.126195 6.853188 15 H 6.283496 7.169083 5.166247 5.522814 6.408433 16 C 2.450435 3.471696 2.793018 3.431917 1.491077 17 O 3.353919 4.357849 3.522835 4.282398 2.442571 18 O 2.990448 3.983197 3.037139 3.232439 2.317818 19 C 4.291789 5.328544 3.983335 4.057127 3.682419 20 H 4.911461 5.869004 4.671195 4.542408 4.313863 21 H 4.838511 5.899103 4.648229 4.912238 4.025674 22 H 4.372667 5.416050 3.693755 3.675863 4.058347 6 7 8 9 10 6 C 0.000000 7 H 4.099081 0.000000 8 H 1.099200 3.981684 0.000000 9 C 1.474129 5.400014 2.168675 0.000000 10 O 2.431515 5.996994 3.298521 1.210319 0.000000 11 O 2.305223 6.157744 2.384589 1.377714 2.268842 12 C 3.657543 7.420545 3.792325 2.414050 2.704851 13 H 4.305998 8.067603 4.242265 3.240111 3.695241 14 H 4.016411 7.904881 4.407293 2.590983 2.429685 15 H 4.000579 7.369272 4.067951 2.843032 3.027988 16 C 3.011142 2.192100 3.063211 3.901382 4.354368 17 O 3.277316 2.977132 3.029697 3.971458 4.544108 18 O 3.507695 2.999770 3.930971 4.087504 4.149111 19 C 4.127247 4.361587 4.580623 4.222063 4.023242 20 H 5.014412 4.880238 5.562351 5.086055 4.711751 21 H 4.579566 4.576225 4.804042 4.674595 4.627810 22 H 3.650888 4.916532 4.237578 3.415797 3.046504 11 12 13 14 15 11 O 0.000000 12 C 1.451368 0.000000 13 H 2.005495 1.095089 0.000000 14 H 2.108215 1.095666 1.815606 0.000000 15 H 2.067060 1.094652 1.812892 1.805797 0.000000 16 C 4.668535 5.712011 6.491193 6.179233 5.481589 17 O 4.409275 5.328559 6.025268 5.959278 4.945980 18 O 5.100540 5.974716 6.898877 6.227363 5.711019 19 C 5.124922 5.665566 6.660980 5.854358 5.197358 20 H 6.084073 6.565008 7.597547 6.632755 6.103382 21 H 5.335386 5.793403 6.719029 6.135065 5.164602 22 H 4.338161 4.753548 5.794005 4.838510 4.333319 16 17 18 19 20 16 C 0.000000 17 O 1.206524 0.000000 18 O 1.376934 2.269002 0.000000 19 C 2.420323 2.718791 1.453374 0.000000 20 H 3.236176 3.693258 2.007458 1.094912 0.000000 21 H 2.585827 2.424199 2.110846 1.095135 1.815074 22 H 2.870799 3.081115 2.065921 1.096235 1.813661 21 22 21 H 0.000000 22 H 1.808696 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3859854 0.5861159 0.5136527 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1105929807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000212 0.000026 -0.000117 Rot= 1.000000 0.000026 0.000048 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217871002333 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.62D-07 Max=5.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.33D-08 NDo= 69 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 -0.000184860 -0.000079452 -0.000144329 2 1 -0.000035596 -0.000002060 -0.000024800 3 6 -0.000389548 -0.000171766 0.000280955 4 1 -0.000077133 0.000044626 0.000028283 5 6 0.000365252 0.000166269 -0.000432701 6 6 -0.000035675 -0.000791061 0.000406894 7 1 0.000043906 0.000039507 -0.000078541 8 1 0.000033224 -0.000143829 0.000028545 9 6 -0.000406492 -0.000047894 0.000011560 10 8 -0.001083823 0.001202181 -0.000577286 11 8 -0.000471126 -0.000544554 0.000067445 12 6 -0.000967673 0.000504900 -0.000850669 13 1 -0.000076923 0.000064819 -0.000083961 14 1 -0.000045215 0.000104080 -0.000071164 15 1 -0.000152666 0.000019967 -0.000107051 16 6 0.000770080 0.000052847 0.000059063 17 8 0.001959830 0.000159010 0.000668178 18 8 0.000308375 -0.000186714 0.000028985 19 6 0.000353959 -0.000305780 0.000606084 20 1 0.000031747 -0.000051609 0.000069960 21 1 0.000028951 0.000010017 0.000071230 22 1 0.000031405 -0.000043502 0.000043321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959830 RMS 0.000440087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005319411 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.46578 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616662 1.996271 0.075444 2 1 0 1.894132 3.049075 0.006571 3 6 0 0.393022 1.562727 -0.627808 4 1 0 0.450046 1.524297 -1.721765 5 6 0 2.329358 1.088073 0.752298 6 6 0 -0.660454 1.124308 0.070606 7 1 0 3.249664 1.302199 1.294271 8 1 0 -0.730464 1.230237 1.162387 9 6 0 -1.744552 0.324052 -0.527341 10 8 0 -1.780379 -0.253933 -1.590147 11 8 0 -2.753026 0.215583 0.404995 12 6 0 -3.797160 -0.757126 0.139955 13 1 0 -4.629145 -0.400506 0.756254 14 1 0 -4.054929 -0.775378 -0.924836 15 1 0 -3.434461 -1.734502 0.473747 16 6 0 1.874871 -0.331185 0.797994 17 8 0 1.321132 -0.930419 1.686835 18 8 0 2.158075 -0.903259 -0.422002 19 6 0 1.622107 -2.228796 -0.682807 20 1 0 2.304198 -2.626792 -1.441211 21 1 0 1.620471 -2.838867 0.226703 22 1 0 0.607329 -2.100352 -1.076960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090931 0.000000 3 C 1.476421 2.205674 0.000000 4 H 2.194017 2.719831 1.096116 0.000000 5 C 1.338241 2.142676 2.424744 3.137370 0.000000 6 C 2.438360 3.199178 1.337836 2.146111 3.066756 7 H 2.152666 2.558753 3.452921 4.121123 1.089288 8 H 2.697639 3.395966 2.139525 3.130241 3.090453 9 C 3.802292 4.577208 2.472576 2.771912 4.337966 10 O 4.401988 5.192437 2.991659 2.855560 4.917110 11 O 4.730077 5.457425 3.574786 4.061466 5.168412 12 C 6.074111 6.848048 4.850650 5.168138 6.427592 13 H 6.724444 7.417195 5.567052 5.970228 7.115943 14 H 6.391365 7.133392 5.033808 5.120391 6.858888 15 H 6.292151 7.175985 5.170568 5.525345 6.423872 16 C 2.450673 3.471726 2.795656 3.438331 1.490952 17 O 3.354018 4.357521 3.526292 4.289869 2.442169 18 O 2.991296 3.984255 3.039549 3.240335 2.318129 19 C 4.292571 5.329650 3.986142 4.066801 3.682574 20 H 4.913823 5.871942 4.676140 4.555011 4.314202 21 H 4.837504 5.898407 4.648747 4.919717 4.024876 22 H 4.373683 5.417241 3.696730 3.684913 4.059264 6 7 8 9 10 6 C 0.000000 7 H 4.100978 0.000000 8 H 1.099140 3.982963 0.000000 9 C 1.474184 5.405297 2.169038 0.000000 10 O 2.431436 6.003561 3.298715 1.210333 0.000000 11 O 2.305744 6.164724 2.386193 1.377692 2.268717 12 C 3.658350 7.431755 3.794680 2.414007 2.704415 13 H 4.306470 8.078632 4.245466 3.239364 3.693582 14 H 4.015242 7.911879 4.408067 2.589322 2.426545 15 H 4.003802 7.387309 4.071302 2.845280 3.031127 16 C 3.012544 2.191868 3.059182 3.909741 4.366926 17 O 3.280363 2.976226 3.025315 3.984306 4.562414 18 O 3.506821 3.000200 3.925017 4.092418 4.159040 19 C 4.125654 4.361846 4.572116 4.227954 4.037359 20 H 5.014529 4.879932 5.555589 5.092643 4.726141 21 H 4.575340 4.576286 4.791660 4.679318 4.642048 22 H 3.650015 4.917522 4.230507 3.422157 3.061662 11 12 13 14 15 11 O 0.000000 12 C 1.451422 0.000000 13 H 2.005685 1.095080 0.000000 14 H 2.108413 1.095700 1.815576 0.000000 15 H 2.066861 1.094638 1.812905 1.805805 0.000000 16 C 4.676626 5.725939 6.504519 6.190959 5.501222 17 O 4.422126 5.349746 6.045873 5.978870 4.973308 18 O 5.104375 5.983475 6.907055 6.234630 5.724491 19 C 5.128361 5.675492 6.670209 5.865129 5.210645 20 H 6.087946 6.574367 7.606342 6.643257 6.115182 21 H 5.337501 5.804471 6.729318 6.147697 5.180056 22 H 4.341858 4.762842 5.802656 4.849262 4.344491 16 17 18 19 20 16 C 0.000000 17 O 1.206544 0.000000 18 O 1.376904 2.269011 0.000000 19 C 2.420247 2.718745 1.453386 0.000000 20 H 3.235456 3.691717 2.007661 1.094909 0.000000 21 H 2.584485 2.421521 2.111022 1.095170 1.815048 22 H 2.872642 3.084935 2.065627 1.096188 1.813610 21 22 21 H 0.000000 22 H 1.808701 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3869970 0.5841609 0.5122635 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9503075921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000204 0.000027 -0.000112 Rot= 1.000000 0.000027 0.000048 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218048414773 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=5.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.13D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.31D-08 NDo= 69 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 -0.000187283 -0.000078699 -0.000140459 2 1 -0.000035153 -0.000002162 -0.000023924 3 6 -0.000383410 -0.000166365 0.000268777 4 1 -0.000075928 0.000044842 0.000028024 5 6 0.000342017 0.000161631 -0.000417440 6 6 -0.000032162 -0.000783000 0.000385719 7 1 0.000041086 0.000038678 -0.000075616 8 1 0.000033119 -0.000142367 0.000025859 9 6 -0.000398289 -0.000048780 0.000004753 10 8 -0.001072486 0.001190896 -0.000566993 11 8 -0.000451982 -0.000540850 0.000067048 12 6 -0.000948335 0.000512223 -0.000823268 13 1 -0.000073976 0.000065233 -0.000079787 14 1 -0.000045335 0.000104594 -0.000067923 15 1 -0.000150361 0.000021505 -0.000105957 16 6 0.000746260 0.000049780 0.000059018 17 8 0.001927823 0.000144677 0.000651644 18 8 0.000287788 -0.000175836 0.000027080 19 6 0.000376452 -0.000309373 0.000600539 20 1 0.000034523 -0.000049831 0.000069116 21 1 0.000032628 0.000009454 0.000070358 22 1 0.000033002 -0.000046250 0.000043432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927823 RMS 0.000432512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005487242 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.64297 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615130 1.995703 0.074318 2 1 0 1.890840 3.049007 0.004334 3 6 0 0.390053 1.561451 -0.625748 4 1 0 0.443113 1.528567 -1.720165 5 6 0 2.332019 1.089311 0.749062 6 6 0 -0.660731 1.118126 0.073620 7 1 0 3.253871 1.305889 1.287528 8 1 0 -0.727405 1.217012 1.166211 9 6 0 -1.747689 0.323778 -0.527135 10 8 0 -1.786743 -0.246999 -1.593730 11 8 0 -2.755590 0.212474 0.405457 12 6 0 -3.804688 -0.753041 0.133522 13 1 0 -4.636362 -0.394317 0.749003 14 1 0 -4.059742 -0.765541 -0.932040 15 1 0 -3.448296 -1.733754 0.464260 16 6 0 1.880766 -0.330728 0.798367 17 8 0 1.332449 -0.929671 1.690786 18 8 0 2.159755 -0.904263 -0.421881 19 6 0 1.625167 -2.231270 -0.678070 20 1 0 2.307681 -2.631527 -1.434896 21 1 0 1.623713 -2.838223 0.233566 22 1 0 0.610452 -2.104855 -1.072912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091038 0.000000 3 C 1.476306 2.205036 0.000000 4 H 2.193629 2.716900 1.096196 0.000000 5 C 1.338191 2.142351 2.425747 3.139745 0.000000 6 C 2.439197 3.200564 1.337834 2.145833 3.068160 7 H 2.152485 2.557909 3.453605 4.122640 1.089340 8 H 2.699270 3.400201 2.139735 3.130231 3.090371 9 C 3.803371 4.576923 2.472145 2.770280 4.342665 10 O 4.402821 5.190576 2.990974 2.853222 4.923271 11 O 4.732098 5.458583 3.574660 4.059812 5.174038 12 C 6.077296 6.849182 4.850693 5.165821 6.436795 13 H 6.726704 7.417235 5.565952 5.966183 7.124569 14 H 6.390727 7.130007 5.030843 5.114663 6.864488 15 H 6.300728 7.182806 5.174883 5.527885 6.439165 16 C 2.450936 3.471771 2.798333 3.444826 1.490829 17 O 3.354204 4.357270 3.529890 4.297493 2.441776 18 O 2.992095 3.985263 3.041899 3.248240 2.318430 19 C 4.293424 5.330814 3.989107 4.076713 3.682744 20 H 4.916158 5.874828 4.681141 4.567754 4.314499 21 H 4.836556 5.897743 4.649459 4.927448 4.024047 22 H 4.374939 5.418685 3.700045 3.694415 4.060305 6 7 8 9 10 6 C 0.000000 7 H 4.102796 0.000000 8 H 1.099081 3.984115 0.000000 9 C 1.474237 5.410467 2.169394 0.000000 10 O 2.431363 6.010066 3.298909 1.210346 0.000000 11 O 2.306243 6.171485 2.387756 1.377672 2.268597 12 C 3.659142 7.442727 3.797002 2.413970 2.703994 13 H 4.306886 8.089282 4.248575 3.238614 3.691942 14 H 4.014079 7.918727 4.408814 2.587692 2.423478 15 H 4.007036 7.405149 4.074678 2.847519 3.034225 16 C 3.013908 2.191623 3.055055 3.918038 4.379470 17 O 3.283514 2.975266 3.020997 3.997194 4.580769 18 O 3.505812 3.000657 3.918869 4.097229 4.168941 19 C 4.124175 4.362080 4.563618 4.234053 4.051776 20 H 5.014677 4.879561 5.548762 5.099400 4.740834 21 H 4.571320 4.576234 4.779384 4.684364 4.656679 22 H 3.649390 4.918589 4.223545 3.428842 3.077243 11 12 13 14 15 11 O 0.000000 12 C 1.451473 0.000000 13 H 2.005872 1.095072 0.000000 14 H 2.108607 1.095733 1.815545 0.000000 15 H 2.066665 1.094624 1.812919 1.805813 0.000000 16 C 4.684575 5.739752 6.517625 6.202661 5.520779 17 O 4.434933 5.370889 6.066322 5.998490 5.000643 18 O 5.108053 5.992155 6.915072 6.241927 5.737903 19 C 5.131953 5.685698 6.679646 5.876313 5.224218 20 H 6.091958 6.584049 7.615396 6.654235 6.127320 21 H 5.339906 5.815972 6.739947 6.160870 5.195993 22 H 4.345783 4.772457 5.811572 4.860486 4.355920 16 17 18 19 20 16 C 0.000000 17 O 1.206564 0.000000 18 O 1.376874 2.269018 0.000000 19 C 2.420177 2.718698 1.453398 0.000000 20 H 3.234717 3.690160 2.007865 1.094905 0.000000 21 H 2.583139 2.418862 2.111197 1.095205 1.815021 22 H 2.874527 3.088748 2.065333 1.096142 1.813561 21 22 21 H 0.000000 22 H 1.808704 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3879840 0.5822182 0.5108812 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7901781718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000197 0.000029 -0.000106 Rot= 1.000000 0.000027 0.000047 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218222817440 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.57D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.12D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.29D-08 NDo= 69 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 -0.000189516 -0.000078208 -0.000136505 2 1 -0.000034743 -0.000002272 -0.000023057 3 6 -0.000377282 -0.000161652 0.000257087 4 1 -0.000074679 0.000044885 0.000027771 5 6 0.000320043 0.000157009 -0.000402502 6 6 -0.000029335 -0.000774407 0.000364904 7 1 0.000038411 0.000037873 -0.000072779 8 1 0.000032897 -0.000140772 0.000023237 9 6 -0.000390660 -0.000049243 -0.000002140 10 8 -0.001061400 0.001179940 -0.000556916 11 8 -0.000434109 -0.000536669 0.000065950 12 6 -0.000928923 0.000518239 -0.000795956 13 1 -0.000071080 0.000065438 -0.000075643 14 1 -0.000045436 0.000104943 -0.000064709 15 1 -0.000147933 0.000022964 -0.000104796 16 6 0.000723581 0.000046771 0.000059084 17 8 0.001895776 0.000131420 0.000635219 18 8 0.000269517 -0.000166209 0.000025979 19 6 0.000397263 -0.000312186 0.000594612 20 1 0.000037038 -0.000048064 0.000068161 21 1 0.000036077 0.000008884 0.000069409 22 1 0.000034493 -0.000048686 0.000043588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895776 RMS 0.000425105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005651672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.82016 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613554 1.995126 0.073207 2 1 0 1.887527 3.048922 0.002141 3 6 0 0.387085 1.560189 -0.623744 4 1 0 0.436181 1.532914 -1.718579 5 6 0 2.334553 1.090535 0.745889 6 6 0 -0.660993 1.111909 0.076522 7 1 0 3.257885 1.309566 1.280926 8 1 0 -0.724316 1.203709 1.169872 9 6 0 -1.750821 0.323496 -0.526978 10 8 0 -1.793150 -0.240012 -1.597319 11 8 0 -2.758093 0.209338 0.405921 12 6 0 -3.812191 -0.748841 0.127196 13 1 0 -4.643426 -0.388003 0.742020 14 1 0 -4.064654 -0.755505 -0.939069 15 1 0 -3.462130 -1.732891 0.454725 16 6 0 1.886584 -0.330286 0.798744 17 8 0 1.343766 -0.928989 1.694708 18 8 0 2.161360 -0.905228 -0.421763 19 6 0 1.628442 -2.233807 -0.673301 20 1 0 2.311446 -2.636173 -1.428559 21 1 0 1.627336 -2.837627 0.240456 22 1 0 0.613748 -2.109658 -1.068787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091145 0.000000 3 C 1.476190 2.204401 0.000000 4 H 2.193250 2.713957 1.096275 0.000000 5 C 1.338142 2.142025 2.426747 3.142152 0.000000 6 C 2.440010 3.201954 1.337833 2.145560 3.069496 7 H 2.152301 2.557054 3.454283 4.124188 1.089395 8 H 2.700861 3.404428 2.139942 3.130221 3.090186 9 C 3.804417 4.576624 2.471723 2.768679 4.347277 10 O 4.403650 5.188713 2.990317 2.850945 4.929392 11 O 4.734029 5.459676 3.574515 4.058170 5.179491 12 C 6.080377 6.850214 4.850717 5.163522 6.445816 13 H 6.728775 7.417089 5.564782 5.962120 7.132901 14 H 6.390049 7.126570 5.027907 5.109014 6.869992 15 H 6.309218 7.189534 5.179183 5.530422 6.454304 16 C 2.451222 3.471833 2.801048 3.451392 1.490705 17 O 3.354474 4.357089 3.533619 4.305253 2.441391 18 O 2.992848 3.986223 3.044196 3.256150 2.318722 19 C 4.294341 5.332032 3.992221 4.086843 3.682926 20 H 4.918464 5.877662 4.686187 4.580614 4.314755 21 H 4.835666 5.897114 4.650360 4.935413 4.023192 22 H 4.376416 5.420364 3.703676 3.704335 4.061459 6 7 8 9 10 6 C 0.000000 7 H 4.104542 0.000000 8 H 1.099023 3.985155 0.000000 9 C 1.474290 5.415531 2.169743 0.000000 10 O 2.431298 6.016514 3.299103 1.210357 0.000000 11 O 2.306722 6.178035 2.389277 1.377654 2.268480 12 C 3.659919 7.453462 3.799289 2.413938 2.703588 13 H 4.307249 8.099560 4.251591 3.237862 3.690323 14 H 4.012925 7.925432 4.409536 2.586095 2.420487 15 H 4.010273 7.422786 4.078073 2.849746 3.037280 16 C 3.015242 2.191365 3.050849 3.926281 4.392005 17 O 3.286769 2.974255 3.016756 4.010122 4.599171 18 O 3.504683 3.001138 3.912550 4.101950 4.178827 19 C 4.122810 4.362291 4.555137 4.240357 4.066487 20 H 5.014857 4.879131 5.541877 5.106320 4.755815 21 H 4.567511 4.576077 4.767230 4.689733 4.671696 22 H 3.648999 4.919726 4.216683 3.435838 3.093232 11 12 13 14 15 11 O 0.000000 12 C 1.451523 0.000000 13 H 2.006055 1.095064 0.000000 14 H 2.108797 1.095766 1.815515 0.000000 15 H 2.066472 1.094611 1.812932 1.805819 0.000000 16 C 4.692390 5.753451 6.530511 6.214342 5.540252 17 O 4.447697 5.391979 6.086604 6.018130 5.027967 18 O 5.111588 6.000760 6.922934 6.249262 5.751252 19 C 5.135695 5.696174 6.689279 5.887899 5.238061 20 H 6.096104 6.594037 7.624692 6.665671 6.139777 21 H 5.342599 5.827890 6.750902 6.174566 5.212391 22 H 4.349922 4.782378 5.820738 4.872167 4.367588 16 17 18 19 20 16 C 0.000000 17 O 1.206584 0.000000 18 O 1.376843 2.269024 0.000000 19 C 2.420113 2.718650 1.453409 0.000000 20 H 3.233961 3.688588 2.008068 1.094901 0.000000 21 H 2.581793 2.416228 2.111370 1.095240 1.814994 22 H 2.876447 3.092541 2.065041 1.096096 1.813514 21 22 21 H 0.000000 22 H 1.808706 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3889479 0.5802871 0.5095051 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6301792207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000189 0.000031 -0.000101 Rot= 1.000000 0.000027 0.000047 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218394262141 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=5.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 -0.000191549 -0.000077956 -0.000132506 2 1 -0.000034359 -0.000002389 -0.000022201 3 6 -0.000371149 -0.000157577 0.000245833 4 1 -0.000073390 0.000044759 0.000027520 5 6 0.000299266 0.000152405 -0.000387898 6 6 -0.000027152 -0.000765264 0.000344478 7 1 0.000035871 0.000037091 -0.000070025 8 1 0.000032563 -0.000139041 0.000020685 9 6 -0.000383560 -0.000049303 -0.000009058 10 8 -0.001050490 0.001169263 -0.000546988 11 8 -0.000417404 -0.000532061 0.000064242 12 6 -0.000909466 0.000522999 -0.000768812 13 1 -0.000068242 0.000065445 -0.000071545 14 1 -0.000045514 0.000105135 -0.000061527 15 1 -0.000145398 0.000024342 -0.000103572 16 6 0.000701960 0.000043803 0.000059254 17 8 0.001863675 0.000119163 0.000618925 18 8 0.000253362 -0.000157725 0.000025598 19 6 0.000416478 -0.000314264 0.000588322 20 1 0.000039306 -0.000046307 0.000067107 21 1 0.000039309 0.000008310 0.000068390 22 1 0.000035882 -0.000050830 0.000043779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863675 RMS 0.000417841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005812780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.99736 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611937 1.994538 0.072111 2 1 0 1.884192 3.048818 -0.000006 3 6 0 0.384118 1.558937 -0.621797 4 1 0 0.429257 1.537323 -1.717005 5 6 0 2.336964 1.091745 0.742777 6 6 0 -0.661246 1.105661 0.079308 7 1 0 3.261711 1.313231 1.274464 8 1 0 -0.721209 1.190343 1.173366 9 6 0 -1.753950 0.323212 -0.526871 10 8 0 -1.799602 -0.232969 -1.600914 11 8 0 -2.760539 0.206178 0.406383 12 6 0 -3.819665 -0.744533 0.120982 13 1 0 -4.650334 -0.381579 0.735311 14 1 0 -4.069664 -0.745281 -0.945918 15 1 0 -3.475952 -1.731914 0.445148 16 6 0 1.892329 -0.329860 0.799128 17 8 0 1.355081 -0.928368 1.698600 18 8 0 2.162900 -0.906159 -0.421642 19 6 0 1.631926 -2.236404 -0.668502 20 1 0 2.315479 -2.640728 -1.422212 21 1 0 1.631330 -2.837082 0.247366 22 1 0 0.617212 -2.114742 -1.064582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091252 0.000000 3 C 1.476074 2.203767 0.000000 4 H 2.192878 2.711003 1.096351 0.000000 5 C 1.338093 2.141697 2.427744 3.144585 0.000000 6 C 2.440802 3.203343 1.337832 2.145291 3.070773 7 H 2.152112 2.556188 3.454956 4.125761 1.089451 8 H 2.702417 3.408642 2.140145 3.130210 3.089911 9 C 3.805431 4.576308 2.471308 2.767106 4.351807 10 O 4.404474 5.186846 2.989687 2.848723 4.935477 11 O 4.735875 5.460703 3.574350 4.056541 5.184778 12 C 6.083354 6.851141 4.850721 5.161241 6.454659 13 H 6.730661 7.416761 5.563547 5.958044 7.140943 14 H 6.389333 7.123085 5.025003 5.103445 6.875408 15 H 6.317611 7.196159 5.183456 5.532945 6.469283 16 C 2.451530 3.471909 2.803799 3.458017 1.490582 17 O 3.354820 4.356975 3.537471 4.313136 2.441014 18 O 2.993558 3.987141 3.046445 3.264060 2.319006 19 C 4.295320 5.333301 3.995475 4.097169 3.683119 20 H 4.920738 5.880443 4.691269 4.593566 4.314973 21 H 4.834836 5.896521 4.651448 4.943597 4.022317 22 H 4.378097 5.422261 3.707602 3.714642 4.062715 6 7 8 9 10 6 C 0.000000 7 H 4.106224 0.000000 8 H 1.098967 3.986097 0.000000 9 C 1.474341 5.420498 2.170087 0.000000 10 O 2.431241 6.022908 3.299300 1.210367 0.000000 11 O 2.307179 6.184385 2.390755 1.377637 2.268368 12 C 3.660679 7.463967 3.801538 2.413912 2.703198 13 H 4.307557 8.109471 4.254511 3.237109 3.688727 14 H 4.011781 7.932000 4.410233 2.584533 2.417574 15 H 4.013508 7.440213 4.081483 2.851956 3.040288 16 C 3.016556 2.191095 3.046581 3.934479 4.404537 17 O 3.290130 2.973196 3.012605 4.023089 4.617618 18 O 3.503451 3.001642 3.906079 4.106596 4.188709 19 C 4.121560 4.362479 4.546682 4.246863 4.081486 20 H 5.015066 4.878648 5.534944 5.113397 4.771072 21 H 4.563921 4.575825 4.755215 4.695425 4.687092 22 H 3.648827 4.920926 4.209914 3.443132 3.109616 11 12 13 14 15 11 O 0.000000 12 C 1.451570 0.000000 13 H 2.006235 1.095056 0.000000 14 H 2.108981 1.095798 1.815485 0.000000 15 H 2.066282 1.094597 1.812946 1.805824 0.000000 16 C 4.700081 5.767037 6.543179 6.226004 5.559632 17 O 4.460420 5.413009 6.106710 6.037785 5.055265 18 O 5.114994 6.009297 6.930648 6.256644 5.764534 19 C 5.139585 5.706909 6.699094 5.899876 5.252156 20 H 6.100377 6.604317 7.634213 6.677547 6.152532 21 H 5.345580 5.840212 6.762166 6.188771 5.229230 22 H 4.354264 4.792589 5.830138 4.884292 4.379479 16 17 18 19 20 16 C 0.000000 17 O 1.206605 0.000000 18 O 1.376811 2.269029 0.000000 19 C 2.420054 2.718598 1.453419 0.000000 20 H 3.233190 3.687005 2.008271 1.094898 0.000000 21 H 2.580450 2.413624 2.111541 1.095275 1.814967 22 H 2.878393 3.096306 2.064751 1.096050 1.813470 21 22 21 H 0.000000 22 H 1.808706 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3898902 0.5783670 0.5081349 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4702849723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000182 0.000032 -0.000095 Rot= 1.000000 0.000027 0.000046 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218562792763 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=5.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 -0.000193365 -0.000077933 -0.000128497 2 1 -0.000033994 -0.000002516 -0.000021360 3 6 -0.000364998 -0.000154107 0.000234975 4 1 -0.000072059 0.000044477 0.000027259 5 6 0.000279617 0.000147828 -0.000373632 6 6 -0.000025594 -0.000755568 0.000324459 7 1 0.000033460 0.000036329 -0.000067354 8 1 0.000032124 -0.000137174 0.000018205 9 6 -0.000376928 -0.000048963 -0.000015931 10 8 -0.001039689 0.001158817 -0.000537159 11 8 -0.000401779 -0.000527071 0.000062005 12 6 -0.000889987 0.000526556 -0.000741899 13 1 -0.000065463 0.000065264 -0.000067506 14 1 -0.000045563 0.000105182 -0.000058384 15 1 -0.000142770 0.000025637 -0.000102294 16 6 0.000681292 0.000040860 0.000059532 17 8 0.001831523 0.000107842 0.000602782 18 8 0.000239151 -0.000150282 0.000025847 19 6 0.000434172 -0.000315651 0.000581689 20 1 0.000041342 -0.000044563 0.000065959 21 1 0.000042333 0.000007736 0.000067307 22 1 0.000037173 -0.000052701 0.000043997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831523 RMS 0.000410702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005970297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.17455 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610278 1.993937 0.071031 2 1 0 1.880833 3.048696 -0.002108 3 6 0 0.381153 1.557691 -0.619906 4 1 0 0.422345 1.541780 -1.715442 5 6 0 2.339257 1.092940 0.739728 6 6 0 -0.661493 1.099388 0.081979 7 1 0 3.265356 1.316883 1.268141 8 1 0 -0.718091 1.176928 1.176690 9 6 0 -1.757078 0.322926 -0.526817 10 8 0 -1.806099 -0.225868 -1.604514 11 8 0 -2.762931 0.202996 0.406841 12 6 0 -3.827107 -0.740125 0.114883 13 1 0 -4.657086 -0.375063 0.728881 14 1 0 -4.074770 -0.734880 -0.952581 15 1 0 -3.489749 -1.730825 0.435532 16 6 0 1.898006 -0.329450 0.799520 17 8 0 1.366390 -0.927806 1.702461 18 8 0 2.164384 -0.907060 -0.421517 19 6 0 1.635613 -2.239057 -0.663678 20 1 0 2.319768 -2.645187 -1.415865 21 1 0 1.635688 -2.836589 0.254287 22 1 0 0.620838 -2.120090 -1.060293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091360 0.000000 3 C 1.475958 2.203136 0.000000 4 H 2.192514 2.708043 1.096426 0.000000 5 C 1.338044 2.141368 2.428738 3.147041 0.000000 6 C 2.441574 3.204729 1.337832 2.145026 3.071998 7 H 2.151919 2.555310 3.455624 4.127354 1.089509 8 H 2.703940 3.412841 2.140344 3.130198 3.089558 9 C 3.806414 4.575974 2.470899 2.765560 4.356262 10 O 4.405294 5.184973 2.989082 2.846550 4.941528 11 O 4.737636 5.461665 3.574167 4.054924 5.189907 12 C 6.086228 6.851965 4.850703 5.158974 6.463327 13 H 6.732368 7.416256 5.562249 5.953959 7.148704 14 H 6.388583 7.119554 5.022131 5.097958 6.880739 15 H 6.325899 7.202673 5.187695 5.535442 6.484096 16 C 2.451858 3.471998 2.806584 3.464694 1.490459 17 O 3.355239 4.356922 3.541437 4.321126 2.440643 18 O 2.994231 3.988021 3.048651 3.271965 2.319282 19 C 4.296356 5.334617 3.998861 4.107670 3.683322 20 H 4.922977 5.883169 4.696378 4.606588 4.315154 21 H 4.834068 5.895966 4.652717 4.951984 4.021425 22 H 4.379966 5.424361 3.711801 3.725307 4.064062 6 7 8 9 10 6 C 0.000000 7 H 4.107849 0.000000 8 H 1.098912 3.986954 0.000000 9 C 1.474392 5.425372 2.170426 0.000000 10 O 2.431190 6.029252 3.299499 1.210376 0.000000 11 O 2.307617 6.190543 2.392192 1.377621 2.268259 12 C 3.661421 7.474243 3.803749 2.413892 2.702824 13 H 4.307813 8.119025 4.257333 3.236358 3.687156 14 H 4.010650 7.938437 4.410907 2.583007 2.414741 15 H 4.016733 7.457426 4.084903 2.854148 3.043248 16 C 3.017859 2.190813 3.042268 3.942639 4.417069 17 O 3.293598 2.972092 3.008555 4.036095 4.636106 18 O 3.502131 3.002167 3.899479 4.111182 4.198600 19 C 4.120427 4.362648 4.538263 4.253568 4.096765 20 H 5.015306 4.878117 5.527974 5.120623 4.786593 21 H 4.560553 4.575484 4.743356 4.701438 4.702861 22 H 3.648862 4.922181 4.203231 3.450712 3.126384 11 12 13 14 15 11 O 0.000000 12 C 1.451615 0.000000 13 H 2.006411 1.095048 0.000000 14 H 2.109161 1.095830 1.815455 0.000000 15 H 2.066096 1.094584 1.812959 1.805828 0.000000 16 C 4.707657 5.780510 6.555631 6.237650 5.578911 17 O 4.473102 5.433971 6.126634 6.057449 5.082523 18 O 5.118284 6.017770 6.938220 6.264081 5.777746 19 C 5.143620 5.717890 6.709081 5.912232 5.266489 20 H 6.104771 6.614871 7.643945 6.689844 6.165567 21 H 5.348850 5.852924 6.773725 6.203470 5.246491 22 H 4.358796 4.803078 5.839756 4.896850 4.391577 16 17 18 19 20 16 C 0.000000 17 O 1.206627 0.000000 18 O 1.376779 2.269032 0.000000 19 C 2.419999 2.718542 1.453429 0.000000 20 H 3.232406 3.685415 2.008472 1.094895 0.000000 21 H 2.579116 2.411054 2.111709 1.095310 1.814941 22 H 2.880356 3.100032 2.064464 1.096004 1.813428 21 22 21 H 0.000000 22 H 1.808705 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3908125 0.5764573 0.5067700 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3104692426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000175 0.000033 -0.000090 Rot= 1.000000 0.000027 0.000046 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218728446326 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=5.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 -0.000194948 -0.000078127 -0.000124509 2 1 -0.000033646 -0.000002652 -0.000020533 3 6 -0.000358809 -0.000151182 0.000224471 4 1 -0.000070692 0.000044038 0.000026987 5 6 0.000261026 0.000143270 -0.000359705 6 6 -0.000024612 -0.000745308 0.000304870 7 1 0.000031168 0.000035583 -0.000064759 8 1 0.000031584 -0.000135176 0.000015805 9 6 -0.000370725 -0.000048242 -0.000022743 10 8 -0.001028937 0.001148563 -0.000527356 11 8 -0.000387148 -0.000521743 0.000059320 12 6 -0.000870510 0.000528955 -0.000715279 13 1 -0.000062744 0.000064904 -0.000063535 14 1 -0.000045578 0.000105092 -0.000055281 15 1 -0.000140061 0.000026849 -0.000100968 16 6 0.000661521 0.000037952 0.000059876 17 8 0.001799305 0.000097381 0.000586823 18 8 0.000226698 -0.000143785 0.000026661 19 6 0.000450419 -0.000316386 0.000574727 20 1 0.000043161 -0.000042836 0.000064730 21 1 0.000045159 0.000007166 0.000066166 22 1 0.000038370 -0.000054318 0.000044234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799305 RMS 0.000403670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006121669 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 14.35175 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608579 1.993321 0.069967 2 1 0 1.877448 3.048553 -0.004163 3 6 0 0.378190 1.556447 -0.618069 4 1 0 0.415450 1.546269 -1.713887 5 6 0 2.341435 1.094119 0.736742 6 6 0 -0.661738 1.093094 0.084533 7 1 0 3.268824 1.320523 1.261957 8 1 0 -0.714974 1.163477 1.179842 9 6 0 -1.760210 0.322643 -0.526815 10 8 0 -1.812642 -0.218709 -1.608118 11 8 0 -2.765274 0.199794 0.407290 12 6 0 -3.834514 -0.735622 0.108901 13 1 0 -4.663682 -0.368467 0.722736 14 1 0 -4.079971 -0.724310 -0.959058 15 1 0 -3.503512 -1.729627 0.425882 16 6 0 1.903617 -0.329057 0.799919 17 8 0 1.377692 -0.927299 1.706290 18 8 0 2.165820 -0.907937 -0.421382 19 6 0 1.639499 -2.241761 -0.658830 20 1 0 2.324298 -2.649550 -1.409527 21 1 0 1.640401 -2.836151 0.261215 22 1 0 0.624621 -2.125685 -1.055916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091467 0.000000 3 C 1.475842 2.202506 0.000000 4 H 2.192156 2.705078 1.096499 0.000000 5 C 1.337995 2.141037 2.429731 3.149514 0.000000 6 C 2.442327 3.206111 1.337832 2.144765 3.073179 7 H 2.151722 2.554422 3.456287 4.128965 1.089569 8 H 2.705432 3.417021 2.140541 3.130185 3.089140 9 C 3.807368 4.575620 2.470496 2.764037 4.360647 10 O 4.406109 5.183091 2.988498 2.844421 4.947549 11 O 4.739317 5.462563 3.573967 4.053320 5.194886 12 C 6.088999 6.852684 4.850664 5.156722 6.471823 13 H 6.733900 7.415577 5.560892 5.949868 7.156187 14 H 6.387802 7.115979 5.019295 5.092554 6.885991 15 H 6.334074 7.209068 5.191890 5.537903 6.498737 16 C 2.452206 3.472100 2.809403 3.471413 1.490337 17 O 3.355724 4.356926 3.545510 4.329210 2.440278 18 O 2.994869 3.988865 3.050819 3.279862 2.319551 19 C 4.297444 5.335975 4.002368 4.118327 3.683535 20 H 4.925181 5.885839 4.701506 4.619658 4.315300 21 H 4.833362 5.895452 4.654163 4.960558 4.020522 22 H 4.382008 5.426647 3.716253 3.736299 4.065490 6 7 8 9 10 6 C 0.000000 7 H 4.109424 0.000000 8 H 1.098858 3.987738 0.000000 9 C 1.474443 5.430161 2.170759 0.000000 10 O 2.431147 6.035550 3.299702 1.210383 0.000000 11 O 2.308035 6.196518 2.393586 1.377607 2.268154 12 C 3.662145 7.484296 3.805920 2.413877 2.702466 13 H 4.308018 8.128228 4.260058 3.235608 3.685612 14 H 4.009533 7.944749 4.411557 2.581518 2.411989 15 H 4.019944 7.474421 4.088331 2.856317 3.046156 16 C 3.019162 2.190521 3.037930 3.950767 4.429605 17 O 3.297174 2.970946 3.004620 4.049140 4.654635 18 O 3.500737 3.002713 3.892769 4.115720 4.208508 19 C 4.119410 4.362797 4.529890 4.260471 4.112319 20 H 5.015577 4.877544 5.520976 5.127993 4.802364 21 H 4.557415 4.575062 4.731669 4.707772 4.718995 22 H 3.649094 4.923484 4.196631 3.458566 3.143523 11 12 13 14 15 11 O 0.000000 12 C 1.451659 0.000000 13 H 2.006583 1.095041 0.000000 14 H 2.109337 1.095861 1.815426 0.000000 15 H 2.065915 1.094571 1.812973 1.805831 0.000000 16 C 4.715124 5.793872 6.567871 6.249284 5.598084 17 O 4.485745 5.454859 6.146370 6.077118 5.109728 18 O 5.121471 6.026185 6.945656 6.271580 5.790886 19 C 5.147799 5.729109 6.719229 5.924958 5.281045 20 H 6.109283 6.625686 7.653871 6.702547 6.178863 21 H 5.352408 5.866014 6.785567 6.218648 5.264157 22 H 4.363510 4.813830 5.849578 4.909829 4.403869 16 17 18 19 20 16 C 0.000000 17 O 1.206648 0.000000 18 O 1.376746 2.269033 0.000000 19 C 2.419948 2.718482 1.453439 0.000000 20 H 3.231611 3.683819 2.008671 1.094892 0.000000 21 H 2.577791 2.408521 2.111875 1.095345 1.814914 22 H 2.882330 3.103711 2.064180 1.095960 1.813388 21 22 21 H 0.000000 22 H 1.808702 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3917163 0.5745575 0.5054101 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1507061778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000168 0.000035 -0.000084 Rot= 1.000000 0.000028 0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218891253950 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=5.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 -0.000196308 -0.000078510 -0.000120573 2 1 -0.000033307 -0.000002798 -0.000019734 3 6 -0.000352577 -0.000148764 0.000214299 4 1 -0.000069284 0.000043455 0.000026695 5 6 0.000243435 0.000138724 -0.000346106 6 6 -0.000024153 -0.000734486 0.000285740 7 1 0.000028992 0.000034852 -0.000062246 8 1 0.000030951 -0.000133042 0.000013491 9 6 -0.000364904 -0.000047196 -0.000029446 10 8 -0.001018184 0.001138459 -0.000517542 11 8 -0.000373441 -0.000516092 0.000056247 12 6 -0.000851062 0.000530251 -0.000689009 13 1 -0.000060091 0.000064374 -0.000059645 14 1 -0.000045561 0.000104869 -0.000052223 15 1 -0.000137275 0.000027984 -0.000099598 16 6 0.000642561 0.000035093 0.000060293 17 8 0.001767025 0.000087714 0.000571052 18 8 0.000215845 -0.000138147 0.000027966 19 6 0.000465290 -0.000316517 0.000567457 20 1 0.000044772 -0.000041129 0.000063423 21 1 0.000047797 0.000006601 0.000064972 22 1 0.000039477 -0.000055694 0.000044486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767025 RMS 0.000396729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006273031 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 14.52895 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606840 1.992688 0.068919 2 1 0 1.874037 3.048388 -0.006174 3 6 0 0.375230 1.555200 -0.616286 4 1 0 0.408578 1.550778 -1.712341 5 6 0 2.343504 1.095282 0.733818 6 6 0 -0.661986 1.086786 0.086969 7 1 0 3.272122 1.324153 1.255909 8 1 0 -0.711866 1.150004 1.182819 9 6 0 -1.763346 0.322365 -0.526867 10 8 0 -1.819232 -0.211488 -1.611727 11 8 0 -2.767573 0.196572 0.407730 12 6 0 -3.841885 -0.731032 0.103038 13 1 0 -4.670121 -0.361808 0.716879 14 1 0 -4.085265 -0.713579 -0.965343 15 1 0 -3.517229 -1.728321 0.416201 16 6 0 1.909167 -0.328680 0.800328 17 8 0 1.388982 -0.926845 1.710086 18 8 0 2.167217 -0.908793 -0.421236 19 6 0 1.643577 -2.244514 -0.653960 20 1 0 2.329059 -2.653814 -1.403206 21 1 0 1.645462 -2.835768 0.268142 22 1 0 0.628556 -2.131511 -1.051446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091575 0.000000 3 C 1.475725 2.201878 0.000000 4 H 2.191804 2.702112 1.096571 0.000000 5 C 1.337947 2.140704 2.430721 3.152000 0.000000 6 C 2.443063 3.207486 1.337833 2.144507 3.074321 7 H 2.151522 2.553524 3.456946 4.130587 1.089630 8 H 2.706897 3.421178 2.140734 3.130170 3.088670 9 C 3.808293 4.575246 2.470099 2.762535 4.364968 10 O 4.406919 5.181199 2.987934 2.842330 4.953543 11 O 4.740919 5.463397 3.573750 4.051728 5.199722 12 C 6.091669 6.853299 4.850603 5.154483 6.480150 13 H 6.735261 7.414731 5.559480 5.945778 7.163402 14 H 6.386991 7.112362 5.016495 5.087234 6.891168 15 H 6.342129 7.215337 5.196035 5.540319 6.513202 16 C 2.452572 3.472214 2.812252 3.478165 1.490214 17 O 3.356273 4.356983 3.549683 4.337374 2.439919 18 O 2.995475 3.989676 3.052954 3.287743 2.319815 19 C 4.298580 5.337373 4.005989 4.129120 3.683756 20 H 4.927345 5.888451 4.706643 4.632753 4.315414 21 H 4.832719 5.894980 4.655782 4.969304 4.019610 22 H 4.384208 5.429105 3.720938 3.747590 4.066990 6 7 8 9 10 6 C 0.000000 7 H 4.110956 0.000000 8 H 1.098805 3.988461 0.000000 9 C 1.474493 5.434869 2.171088 0.000000 10 O 2.431111 6.041805 3.299910 1.210390 0.000000 11 O 2.308433 6.202318 2.394938 1.377594 2.268054 12 C 3.662852 7.494130 3.808050 2.413866 2.702124 13 H 4.308173 8.137090 4.262682 3.234862 3.684097 14 H 4.008431 7.950941 4.412184 2.580068 2.409319 15 H 4.023137 7.491194 4.091762 2.858460 3.049011 16 C 3.020471 2.190218 3.033582 3.958871 4.442150 17 O 3.300861 2.969761 3.000812 4.062224 4.673202 18 O 3.499285 3.003277 3.885969 4.120223 4.218445 19 C 4.118514 4.362928 4.521573 4.267569 4.128142 20 H 5.015880 4.876933 5.513962 5.135503 4.818376 21 H 4.554511 4.574565 4.720170 4.714427 4.735489 22 H 3.649510 4.924829 4.190109 3.466683 3.161024 11 12 13 14 15 11 O 0.000000 12 C 1.451700 0.000000 13 H 2.006751 1.095034 0.000000 14 H 2.109507 1.095892 1.815398 0.000000 15 H 2.065737 1.094558 1.812987 1.805833 0.000000 16 C 4.722490 5.807124 6.579900 6.260907 5.617145 17 O 4.498350 5.475666 6.165911 6.096786 5.136868 18 O 5.124565 6.034548 6.952962 6.279148 5.803952 19 C 5.152119 5.740554 6.729528 5.938043 5.295811 20 H 6.113905 6.636747 7.663978 6.715637 6.192403 21 H 5.356253 5.879468 6.797678 6.234293 5.282210 22 H 4.368393 4.824834 5.859590 4.923217 4.416343 16 17 18 19 20 16 C 0.000000 17 O 1.206670 0.000000 18 O 1.376713 2.269032 0.000000 19 C 2.419899 2.718416 1.453448 0.000000 20 H 3.230808 3.682221 2.008869 1.094889 0.000000 21 H 2.576481 2.406028 2.112037 1.095380 1.814887 22 H 2.884308 3.107335 2.063900 1.095916 1.813351 21 22 21 H 0.000000 22 H 1.808698 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3926032 0.5726669 0.5040548 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9909706796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000161 0.000036 -0.000079 Rot= 1.000000 0.000028 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219051241662 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=5.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.27D-08 NDo= 69 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 -0.000197413 -0.000079078 -0.000116705 2 1 -0.000032976 -0.000002951 -0.000018952 3 6 -0.000346290 -0.000146818 0.000204417 4 1 -0.000067840 0.000042734 0.000026379 5 6 0.000226785 0.000134192 -0.000332849 6 6 -0.000024207 -0.000723102 0.000267072 7 1 0.000026920 0.000034134 -0.000059804 8 1 0.000030232 -0.000130786 0.000011267 9 6 -0.000359427 -0.000045790 -0.000036007 10 8 -0.001007377 0.001128458 -0.000507673 11 8 -0.000360581 -0.000510168 0.000052852 12 6 -0.000831654 0.000530483 -0.000663124 13 1 -0.000057501 0.000063684 -0.000055842 14 1 -0.000045504 0.000104526 -0.000049212 15 1 -0.000134433 0.000029034 -0.000098192 16 6 0.000624349 0.000032266 0.000060768 17 8 0.001734684 0.000078788 0.000555494 18 8 0.000206443 -0.000133279 0.000029689 19 6 0.000478845 -0.000316081 0.000559899 20 1 0.000046191 -0.000039442 0.000062048 21 1 0.000050257 0.000006046 0.000063731 22 1 0.000040497 -0.000056851 0.000044744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734684 RMS 0.000389865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006421485 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 14.70614 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605063 1.992037 0.067887 2 1 0 1.870597 3.048201 -0.008139 3 6 0 0.372274 1.553947 -0.614557 4 1 0 0.401733 1.555292 -1.710802 5 6 0 2.345466 1.096427 0.730956 6 6 0 -0.662240 1.080468 0.089288 7 1 0 3.275253 1.327771 1.249997 8 1 0 -0.708776 1.136523 1.185622 9 6 0 -1.766491 0.322096 -0.526973 10 8 0 -1.825867 -0.204203 -1.615339 11 8 0 -2.769829 0.193333 0.408156 12 6 0 -3.849216 -0.726362 0.097297 13 1 0 -4.676403 -0.355100 0.711311 14 1 0 -4.090652 -0.702696 -0.971437 15 1 0 -3.530892 -1.726910 0.406493 16 6 0 1.914657 -0.328321 0.800747 17 8 0 1.400261 -0.926439 1.713849 18 8 0 2.168582 -0.909633 -0.421074 19 6 0 1.647842 -2.247311 -0.649072 20 1 0 2.334038 -2.657976 -1.396912 21 1 0 1.650865 -2.835442 0.275063 22 1 0 0.632640 -2.137554 -1.046881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091682 0.000000 3 C 1.475609 2.201252 0.000000 4 H 2.191457 2.699148 1.096642 0.000000 5 C 1.337899 2.140369 2.431710 3.154494 0.000000 6 C 2.443783 3.208852 1.337834 2.144253 3.075432 7 H 2.151318 2.552615 3.457601 4.132217 1.089692 8 H 2.708336 3.425309 2.140925 3.130155 3.088159 9 C 3.809191 4.574849 2.469705 2.761054 4.369229 10 O 4.407721 5.179293 2.987387 2.840271 4.959512 11 O 4.742446 5.464167 3.573517 4.050150 5.204423 12 C 6.094237 6.853810 4.850518 5.152256 6.488310 13 H 6.736458 7.413723 5.558015 5.941692 7.170353 14 H 6.386153 7.108703 5.013732 5.081997 6.896274 15 H 6.350059 7.221474 5.200122 5.542682 6.527487 16 C 2.452956 3.472339 2.815131 3.484941 1.490092 17 O 3.356879 4.357089 3.553948 4.345605 2.439566 18 O 2.996051 3.990458 3.055058 3.295604 2.320072 19 C 4.299760 5.338807 4.009717 4.140030 3.683985 20 H 4.929469 5.891004 4.711782 4.645853 4.315495 21 H 4.832139 5.894551 4.657569 4.978205 4.018694 22 H 4.386552 5.431720 3.725839 3.759152 4.068552 6 7 8 9 10 6 C 0.000000 7 H 4.112451 0.000000 8 H 1.098752 3.989136 0.000000 9 C 1.474543 5.439503 2.171413 0.000000 10 O 2.431083 6.048019 3.300125 1.210395 0.000000 11 O 2.308813 6.207952 2.396247 1.377582 2.267957 12 C 3.663539 7.503749 3.810139 2.413861 2.701798 13 H 4.308280 8.145617 4.265206 3.234120 3.682611 14 H 4.007346 7.957017 4.412790 2.578657 2.406731 15 H 4.026308 7.507742 4.095196 2.860576 3.051810 16 C 3.021797 2.189906 3.029241 3.966956 4.454706 17 O 3.304661 2.968538 2.997145 4.075346 4.691804 18 O 3.497788 3.003860 3.879100 4.124702 4.228419 19 C 4.117738 4.363043 4.513324 4.274861 4.144227 20 H 5.016217 4.876289 5.506944 5.143147 4.834617 21 H 4.551847 4.574000 4.708878 4.721401 4.752337 22 H 3.650104 4.926209 4.183665 3.475056 3.178875 11 12 13 14 15 11 O 0.000000 12 C 1.451740 0.000000 13 H 2.006915 1.095028 0.000000 14 H 2.109673 1.095921 1.815370 0.000000 15 H 2.065564 1.094545 1.813001 1.805833 0.000000 16 C 4.729764 5.820268 6.591722 6.272522 5.636089 17 O 4.510917 5.496388 6.185253 6.116449 5.163933 18 O 5.127578 6.042863 6.960146 6.286790 5.816942 19 C 5.156578 5.752218 6.739970 5.951476 5.310774 20 H 6.118635 6.648039 7.674251 6.729100 6.206171 21 H 5.360385 5.893277 6.810046 6.250390 5.300634 22 H 4.373438 4.836077 5.869780 4.937002 4.428986 16 17 18 19 20 16 C 0.000000 17 O 1.206692 0.000000 18 O 1.376679 2.269030 0.000000 19 C 2.419853 2.718345 1.453457 0.000000 20 H 3.229997 3.680625 2.009065 1.094886 0.000000 21 H 2.575186 2.403580 2.112197 1.095414 1.814861 22 H 2.886282 3.110896 2.063624 1.095872 1.813316 21 22 21 H 0.000000 22 H 1.808692 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3934745 0.5707852 0.5027035 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8312373093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000155 0.000037 -0.000074 Rot= 1.000000 0.000028 0.000044 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219208431233 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=5.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 -0.000198276 -0.000079808 -0.000112927 2 1 -0.000032648 -0.000003114 -0.000018198 3 6 -0.000339936 -0.000145297 0.000194803 4 1 -0.000066360 0.000041886 0.000026033 5 6 0.000211024 0.000129673 -0.000319919 6 6 -0.000024720 -0.000711165 0.000248895 7 1 0.000024950 0.000033427 -0.000057434 8 1 0.000029431 -0.000128404 0.000009136 9 6 -0.000354255 -0.000044073 -0.000042394 10 8 -0.000996481 0.001118526 -0.000497725 11 8 -0.000348506 -0.000503987 0.000049186 12 6 -0.000812305 0.000529698 -0.000637674 13 1 -0.000054977 0.000062844 -0.000052133 14 1 -0.000045408 0.000104067 -0.000046250 15 1 -0.000131537 0.000030006 -0.000096752 16 6 0.000606824 0.000029483 0.000061291 17 8 0.001702282 0.000070543 0.000540156 18 8 0.000198343 -0.000129110 0.000031767 19 6 0.000491154 -0.000315117 0.000552070 20 1 0.000047426 -0.000037780 0.000060612 21 1 0.000052544 0.000005503 0.000062449 22 1 0.000041433 -0.000057803 0.000045006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702282 RMS 0.000383067 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= -0.0000007867 Current lowest Hessian eigenvalue = 0.0000004342 Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006567376 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 14.88334 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603247 1.991365 0.066871 2 1 0 1.867130 3.047989 -0.010060 3 6 0 0.369323 1.552683 -0.612882 4 1 0 0.394920 1.559797 -1.709271 5 6 0 2.347325 1.097555 0.728155 6 6 0 -0.662504 1.074146 0.091489 7 1 0 3.278224 1.331379 1.244220 8 1 0 -0.705714 1.123049 1.188249 9 6 0 -1.769646 0.321839 -0.527135 10 8 0 -1.832550 -0.196854 -1.618953 11 8 0 -2.772047 0.190078 0.408567 12 6 0 -3.856507 -0.721618 0.091678 13 1 0 -4.682531 -0.348358 0.706034 14 1 0 -4.096128 -0.691669 -0.977337 15 1 0 -3.544493 -1.725398 0.396759 16 6 0 1.920092 -0.327980 0.801177 17 8 0 1.411524 -0.926080 1.717580 18 8 0 2.169922 -0.910459 -0.420894 19 6 0 1.652291 -2.250150 -0.644168 20 1 0 2.339224 -2.662037 -1.390653 21 1 0 1.656603 -2.835173 0.281973 22 1 0 0.636866 -2.143800 -1.042218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091790 0.000000 3 C 1.475492 2.200627 0.000000 4 H 2.191116 2.696189 1.096711 0.000000 5 C 1.337851 2.140033 2.432697 3.156993 0.000000 6 C 2.444489 3.210205 1.337835 2.144001 3.076518 7 H 2.151111 2.551696 3.458252 4.133851 1.089756 8 H 2.709753 3.429411 2.141112 3.130139 3.087618 9 C 3.810062 4.574429 2.469315 2.759590 4.373436 10 O 4.408516 5.177371 2.986855 2.838240 4.965458 11 O 4.743900 5.464875 3.573269 4.048586 5.208995 12 C 6.096705 6.854218 4.850411 5.150039 6.496309 13 H 6.737495 7.412558 5.556503 5.937615 7.177049 14 H 6.385290 7.105006 5.011008 5.076844 6.901313 15 H 6.357859 7.227474 5.204146 5.544983 6.541590 16 C 2.453356 3.472474 2.818039 3.491733 1.489970 17 O 3.357541 4.357240 3.558301 4.353892 2.439218 18 O 2.996601 3.991213 3.057137 3.303439 2.320325 19 C 4.300980 5.340273 4.013543 4.151038 3.684219 20 H 4.931550 5.893496 4.716916 4.658939 4.315547 21 H 4.831623 5.894166 4.659521 4.987249 4.017776 22 H 4.389027 5.434480 3.730938 3.770958 4.070168 6 7 8 9 10 6 C 0.000000 7 H 4.113915 0.000000 8 H 1.098700 3.989773 0.000000 9 C 1.474593 5.444066 2.171735 0.000000 10 O 2.431061 6.054194 3.300347 1.210400 0.000000 11 O 2.309174 6.213426 2.397514 1.377572 2.267864 12 C 3.664208 7.513157 3.812186 2.413860 2.701488 13 H 4.308341 8.153820 4.267628 3.233384 3.681157 14 H 4.006278 7.962983 4.413375 2.577285 2.404226 15 H 4.029453 7.524063 4.098631 2.862662 3.054552 16 C 3.023147 2.189584 3.024925 3.975028 4.467275 17 O 3.308575 2.967281 2.993630 4.088507 4.710439 18 O 3.496259 3.004459 3.872180 4.129169 4.238438 19 C 4.117087 4.363142 4.505154 4.282345 4.160570 20 H 5.016590 4.875617 5.499933 5.150921 4.851076 21 H 4.549430 4.573371 4.697808 4.728696 4.769532 22 H 3.650866 4.927619 4.177297 3.483674 3.197067 11 12 13 14 15 11 O 0.000000 12 C 1.451778 0.000000 13 H 2.007075 1.095022 0.000000 14 H 2.109833 1.095950 1.815343 0.000000 15 H 2.065395 1.094532 1.813015 1.805833 0.000000 16 C 4.736950 5.833304 6.603341 6.284130 5.654911 17 O 4.523449 5.517020 6.204394 6.136103 5.190913 18 O 5.130520 6.051135 6.967211 6.294512 5.829855 19 C 5.161175 5.764090 6.750543 5.965249 5.325923 20 H 6.123466 6.659550 7.684677 6.742918 6.220149 21 H 5.364803 5.907428 6.822661 6.266928 5.319415 22 H 4.378636 4.847548 5.880135 4.951175 4.441787 16 17 18 19 20 16 C 0.000000 17 O 1.206714 0.000000 18 O 1.376646 2.269026 0.000000 19 C 2.419809 2.718267 1.453466 0.000000 20 H 3.229181 3.679033 2.009258 1.094883 0.000000 21 H 2.573910 2.401180 2.112354 1.095448 1.814835 22 H 2.888247 3.114389 2.063354 1.095829 1.813284 21 22 21 H 0.000000 22 H 1.808685 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3943317 0.5689118 0.5013560 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6714813070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000148 0.000038 -0.000068 Rot= 1.000000 0.000028 0.000043 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219362840841 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 -0.000198886 -0.000080682 -0.000109257 2 1 -0.000032322 -0.000003283 -0.000017470 3 6 -0.000333512 -0.000144163 0.000185433 4 1 -0.000064845 0.000040919 0.000025655 5 6 0.000196099 0.000125168 -0.000307316 6 6 -0.000025661 -0.000698686 0.000231222 7 1 0.000023076 0.000032727 -0.000055133 8 1 0.000028557 -0.000125903 0.000007104 9 6 -0.000349353 -0.000042064 -0.000048586 10 8 -0.000985459 0.001108631 -0.000487664 11 8 -0.000337158 -0.000497571 0.000045297 12 6 -0.000793031 0.000527946 -0.000612684 13 1 -0.000052519 0.000061860 -0.000048526 14 1 -0.000045270 0.000103498 -0.000043339 15 1 -0.000128597 0.000030899 -0.000095286 16 6 0.000589927 0.000026742 0.000061854 17 8 0.001669826 0.000062928 0.000525044 18 8 0.000191415 -0.000125556 0.000034143 19 6 0.000502265 -0.000313675 0.000543992 20 1 0.000048489 -0.000036144 0.000059123 21 1 0.000054670 0.000004975 0.000061129 22 1 0.000042290 -0.000058563 0.000045267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669826 RMS 0.000376326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006711261 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.06053 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601395 1.990671 0.065871 2 1 0 1.863633 3.047751 -0.011938 3 6 0 0.366377 1.551405 -0.611260 4 1 0 0.388145 1.564279 -1.707749 5 6 0 2.349086 1.098664 0.725416 6 6 0 -0.662783 1.067825 0.093571 7 1 0 3.281038 1.334976 1.238575 8 1 0 -0.702687 1.109596 1.190700 9 6 0 -1.772814 0.321596 -0.527351 10 8 0 -1.839279 -0.189439 -1.622568 11 8 0 -2.774230 0.186807 0.408960 12 6 0 -3.863755 -0.716806 0.086182 13 1 0 -4.688505 -0.341594 0.701051 14 1 0 -4.101693 -0.680504 -0.983041 15 1 0 -3.558023 -1.723786 0.387001 16 6 0 1.925474 -0.327657 0.801619 17 8 0 1.422771 -0.925766 1.721276 18 8 0 2.171242 -0.911277 -0.420693 19 6 0 1.656918 -2.253026 -0.639248 20 1 0 2.344607 -2.665993 -1.384436 21 1 0 1.662671 -2.834962 0.288867 22 1 0 0.641233 -2.150235 -1.037452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091898 0.000000 3 C 1.475375 2.200003 0.000000 4 H 2.190779 2.693238 1.096780 0.000000 5 C 1.337803 2.139696 2.433683 3.159490 0.000000 6 C 2.445182 3.211544 1.337837 2.143751 3.077585 7 H 2.150900 2.550768 3.458899 4.135485 1.089821 8 H 2.711149 3.433480 2.141297 3.130121 3.087058 9 C 3.810906 4.573983 2.468929 2.758141 4.377592 10 O 4.409302 5.175431 2.986335 2.836230 4.971382 11 O 4.745285 5.465522 3.573008 4.047036 5.213443 12 C 6.099074 6.854523 4.850280 5.147833 6.504148 13 H 6.738379 7.411243 5.554947 5.933552 7.183496 14 H 6.384403 7.101271 5.008322 5.071775 6.906288 15 H 6.365525 7.233331 5.208101 5.547215 6.555508 16 C 2.453772 3.472619 2.820973 3.498533 1.489847 17 O 3.358255 4.357433 3.562734 4.362223 2.438875 18 O 2.997127 3.991943 3.059192 3.311242 2.320573 19 C 4.302237 5.341769 4.017460 4.162127 3.684458 20 H 4.933586 5.895927 4.722038 4.671989 4.315570 21 H 4.831171 5.893826 4.661633 4.996420 4.016859 22 H 4.391621 5.437371 3.736218 3.782984 4.071832 6 7 8 9 10 6 C 0.000000 7 H 4.115352 0.000000 8 H 1.098649 3.990383 0.000000 9 C 1.474643 5.448564 2.172053 0.000000 10 O 2.431047 6.060332 3.300578 1.210403 0.000000 11 O 2.309518 6.218748 2.398739 1.377563 2.267775 12 C 3.664858 7.522359 3.814191 2.413863 2.701193 13 H 4.308356 8.161705 4.269948 3.232653 3.679734 14 H 4.005228 7.968843 4.413938 2.575954 2.401803 15 H 4.032568 7.540156 4.102064 2.864716 3.057233 16 C 3.024529 2.189254 3.020648 3.983092 4.479861 17 O 3.312606 2.965992 2.990281 4.101707 4.729107 18 O 3.494711 3.005074 3.865228 4.133634 4.248510 19 C 4.116563 4.363227 4.497075 4.290019 4.177165 20 H 5.017000 4.874920 5.492941 5.158821 4.867744 21 H 4.547265 4.572684 4.686978 4.736309 4.787070 22 H 3.651791 4.929053 4.171005 3.492531 3.215591 11 12 13 14 15 11 O 0.000000 12 C 1.451815 0.000000 13 H 2.007230 1.095016 0.000000 14 H 2.109989 1.095979 1.815316 0.000000 15 H 2.065231 1.094520 1.813029 1.805832 0.000000 16 C 4.744057 5.846235 6.614759 6.295733 5.673608 17 O 4.535947 5.537559 6.223328 6.155745 5.217800 18 O 5.133401 6.059367 6.974165 6.302318 5.842690 19 C 5.165908 5.776162 6.761241 5.979350 5.341245 20 H 6.128396 6.671267 7.695242 6.757076 6.234323 21 H 5.369507 5.921913 6.835512 6.283895 5.338538 22 H 4.383978 4.859237 5.890644 4.965724 4.454736 16 17 18 19 20 16 C 0.000000 17 O 1.206737 0.000000 18 O 1.376612 2.269020 0.000000 19 C 2.419766 2.718184 1.453474 0.000000 20 H 3.228362 3.677448 2.009449 1.094880 0.000000 21 H 2.572656 2.398829 2.112507 1.095482 1.814809 22 H 2.890199 3.117805 2.063090 1.095787 1.813254 21 22 21 H 0.000000 22 H 1.808676 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3951762 0.5670461 0.5000117 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5116784926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000142 0.000039 -0.000063 Rot= 1.000000 0.000028 0.000042 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219514485712 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=5.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 -0.000199241 -0.000081688 -0.000105704 2 1 -0.000031992 -0.000003461 -0.000016770 3 6 -0.000327010 -0.000143378 0.000176280 4 1 -0.000063298 0.000039842 0.000025241 5 6 0.000181971 0.000120682 -0.000295038 6 6 -0.000027001 -0.000685685 0.000214067 7 1 0.000021292 0.000032036 -0.000052899 8 1 0.000027614 -0.000123290 0.000005173 9 6 -0.000344683 -0.000039772 -0.000054555 10 8 -0.000974280 0.001098734 -0.000477474 11 8 -0.000326482 -0.000490939 0.000041226 12 6 -0.000773845 0.000525266 -0.000588189 13 1 -0.000050126 0.000060742 -0.000045025 14 1 -0.000045091 0.000102825 -0.000040480 15 1 -0.000125620 0.000031715 -0.000093797 16 6 0.000573601 0.000024039 0.000062446 17 8 0.001637321 0.000055892 0.000510170 18 8 0.000185534 -0.000122558 0.000036763 19 6 0.000512239 -0.000311781 0.000535683 20 1 0.000049389 -0.000034537 0.000057586 21 1 0.000056640 0.000004463 0.000059776 22 1 0.000043070 -0.000059148 0.000045522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637321 RMS 0.000369633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006853367 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.23773 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599507 1.989952 0.064885 2 1 0 1.860107 3.047486 -0.013775 3 6 0 0.363437 1.550109 -0.609692 4 1 0 0.381412 1.568726 -1.706236 5 6 0 2.350750 1.099753 0.722739 6 6 0 -0.663079 1.061510 0.095536 7 1 0 3.283700 1.338563 1.233062 8 1 0 -0.699705 1.096178 1.192975 9 6 0 -1.775996 0.321370 -0.527622 10 8 0 -1.846055 -0.181954 -1.626183 11 8 0 -2.776381 0.183522 0.409335 12 6 0 -3.870958 -0.711933 0.080809 13 1 0 -4.694327 -0.334824 0.696360 14 1 0 -4.107344 -0.669209 -0.988549 15 1 0 -3.571475 -1.722080 0.377222 16 6 0 1.930806 -0.327354 0.802073 17 8 0 1.434000 -0.925493 1.724939 18 8 0 2.172550 -0.912088 -0.420470 19 6 0 1.661720 -2.255939 -0.634317 20 1 0 2.350177 -2.669845 -1.378269 21 1 0 1.669063 -2.834810 0.295741 22 1 0 0.645736 -2.156848 -1.032582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092007 0.000000 3 C 1.475258 2.199381 0.000000 4 H 2.190446 2.690297 1.096849 0.000000 5 C 1.337756 2.139356 2.434668 3.161984 0.000000 6 C 2.445862 3.212868 1.337838 2.143504 3.078638 7 H 2.150686 2.549830 3.459542 4.137115 1.089887 8 H 2.712526 3.437512 2.141480 3.130102 3.086489 9 C 3.811726 4.573510 2.468544 2.756707 4.381702 10 O 4.410078 5.173470 2.985826 2.834237 4.977287 11 O 4.746603 5.466109 3.572735 4.045502 5.217775 12 C 6.101346 6.854728 4.850127 5.145637 6.511831 13 H 6.739116 7.409785 5.553352 5.929510 7.189702 14 H 6.383495 7.097499 5.005676 5.066790 6.911202 15 H 6.373052 7.239042 5.211982 5.549370 6.569237 16 C 2.454203 3.472773 2.823933 3.505332 1.489725 17 O 3.359016 4.357666 3.567242 4.370587 2.438536 18 O 2.997630 3.992650 3.061227 3.319007 2.320816 19 C 4.303526 5.343290 4.021461 4.173279 3.684702 20 H 4.935575 5.898295 4.727141 4.684985 4.315565 21 H 4.830783 5.893531 4.663903 5.005705 4.015945 22 H 4.394322 5.440382 3.741666 3.795205 4.073534 6 7 8 9 10 6 C 0.000000 7 H 4.116769 0.000000 8 H 1.098597 3.990974 0.000000 9 C 1.474693 5.453000 2.172368 0.000000 10 O 2.431040 6.066436 3.300818 1.210406 0.000000 11 O 2.309844 6.223924 2.399920 1.377556 2.267689 12 C 3.665489 7.531358 3.816153 2.413870 2.700913 13 H 4.308329 8.169283 4.272165 3.231930 3.678345 14 H 4.004197 7.974599 4.414481 2.574662 2.399463 15 H 4.035652 7.556019 4.105495 2.866736 3.059852 16 C 3.025951 2.188915 3.016428 3.991155 4.492466 17 O 3.316757 2.964672 2.987111 4.114945 4.747803 18 O 3.493157 3.005703 3.858263 4.138106 4.258642 19 C 4.116169 4.363297 4.489099 4.297883 4.194008 20 H 5.017452 4.874202 5.485983 5.166844 4.884611 21 H 4.545358 4.571943 4.676404 4.744242 4.804945 22 H 3.652872 4.930506 4.164792 3.501619 3.234438 11 12 13 14 15 11 O 0.000000 12 C 1.451850 0.000000 13 H 2.007381 1.095011 0.000000 14 H 2.110140 1.096006 1.815290 0.000000 15 H 2.065072 1.094508 1.813042 1.805830 0.000000 16 C 4.751089 5.859061 6.625980 6.307333 5.692175 17 O 4.548411 5.557999 6.242055 6.175370 5.244585 18 O 5.136231 6.067565 6.981013 6.310213 5.855445 19 C 5.170776 5.788427 6.772054 5.993771 5.356729 20 H 6.133419 6.683177 7.705935 6.771559 6.248678 21 H 5.374496 5.936720 6.848588 6.301279 5.357990 22 H 4.389458 4.871134 5.901294 4.980640 4.467823 16 17 18 19 20 16 C 0.000000 17 O 1.206760 0.000000 18 O 1.376578 2.269013 0.000000 19 C 2.419724 2.718093 1.453483 0.000000 20 H 3.227542 3.675874 2.009636 1.094877 0.000000 21 H 2.571424 2.396530 2.112657 1.095515 1.814784 22 H 2.892130 3.121141 2.062831 1.095746 1.813225 21 22 21 H 0.000000 22 H 1.808666 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3960093 0.5651878 0.4986704 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3518052676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000136 0.000039 -0.000058 Rot= 1.000000 0.000028 0.000042 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219663378685 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.31D-07 Max=5.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 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 -0.000199343 -0.000082802 -0.000102286 2 1 -0.000031659 -0.000003643 -0.000016101 3 6 -0.000320431 -0.000142903 0.000167335 4 1 -0.000061720 0.000038662 0.000024789 5 6 0.000168585 0.000116192 -0.000283076 6 6 -0.000028682 -0.000672167 0.000197449 7 1 0.000019593 0.000031351 -0.000050730 8 1 0.000026611 -0.000120571 0.000003347 9 6 -0.000340235 -0.000037226 -0.000060299 10 8 -0.000962920 0.001088805 -0.000467137 11 8 -0.000316425 -0.000484109 0.000037012 12 6 -0.000754759 0.000521700 -0.000564212 13 1 -0.000047800 0.000059499 -0.000041634 14 1 -0.000044870 0.000102053 -0.000037674 15 1 -0.000122613 0.000032456 -0.000092289 16 6 0.000557812 0.000021400 0.000063061 17 8 0.001604771 0.000049391 0.000495539 18 8 0.000180587 -0.000120051 0.000039573 19 6 0.000521124 -0.000309479 0.000527162 20 1 0.000050135 -0.000032959 0.000056008 21 1 0.000058463 0.000003969 0.000058394 22 1 0.000043778 -0.000059569 0.000045770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604771 RMS 0.000362980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006994218 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.41492 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597585 1.989207 0.063913 2 1 0 1.856552 3.047193 -0.015572 3 6 0 0.360504 1.548792 -0.608178 4 1 0 0.374726 1.573124 -1.704732 5 6 0 2.352322 1.100823 0.720121 6 6 0 -0.663397 1.055209 0.097384 7 1 0 3.286214 1.342140 1.227679 8 1 0 -0.696776 1.082808 1.195076 9 6 0 -1.779196 0.321165 -0.527947 10 8 0 -1.852878 -0.174399 -1.629797 11 8 0 -2.778504 0.180223 0.409689 12 6 0 -3.878116 -0.707005 0.075559 13 1 0 -4.699998 -0.328060 0.691961 14 1 0 -4.113080 -0.657789 -0.993860 15 1 0 -3.584843 -1.720281 0.367423 16 6 0 1.936090 -0.327069 0.802541 17 8 0 1.445208 -0.925259 1.728569 18 8 0 2.173851 -0.912896 -0.420222 19 6 0 1.666692 -2.258883 -0.629374 20 1 0 2.355924 -2.673591 -1.372158 21 1 0 1.675775 -2.834717 0.302591 22 1 0 0.650371 -2.163627 -1.027604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092115 0.000000 3 C 1.475141 2.198760 0.000000 4 H 2.190118 2.687369 1.096916 0.000000 5 C 1.337709 2.139016 2.435651 3.164470 0.000000 6 C 2.446530 3.214172 1.337840 2.143259 3.079682 7 H 2.150468 2.548884 3.460181 4.138738 1.089955 8 H 2.713886 3.441505 2.141660 3.130082 3.085920 9 C 3.812520 4.573010 2.468162 2.755286 4.385770 10 O 4.410843 5.171484 2.985323 2.832256 4.983173 11 O 4.747856 5.466636 3.572451 4.043984 5.221996 12 C 6.103523 6.854833 4.849951 5.143451 6.519361 13 H 6.739712 7.408190 5.551722 5.925492 7.195673 14 H 6.382567 7.093691 5.003070 5.061888 6.916059 15 H 6.380437 7.244603 5.215784 5.551444 6.582777 16 C 2.454647 3.472935 2.826916 3.512123 1.489603 17 O 3.359823 4.357936 3.571820 4.378973 2.438202 18 O 2.998112 3.993335 3.063245 3.326728 2.321056 19 C 4.304846 5.344833 4.025540 4.184478 3.684949 20 H 4.937516 5.900599 4.732218 4.697908 4.315536 21 H 4.830458 5.893282 4.666326 5.015091 4.015037 22 H 4.397119 5.443503 3.747265 3.807597 4.075268 6 7 8 9 10 6 C 0.000000 7 H 4.118169 0.000000 8 H 1.098546 3.991556 0.000000 9 C 1.474743 5.457379 2.172681 0.000000 10 O 2.431040 6.072505 3.301068 1.210407 0.000000 11 O 2.310154 6.228961 2.401059 1.377549 2.267607 12 C 3.666101 7.540159 3.818073 2.413881 2.700648 13 H 4.308260 8.176560 4.274279 3.231215 3.676991 14 H 4.003185 7.980256 4.415003 2.573410 2.397205 15 H 4.038702 7.571650 4.108924 2.868720 3.062407 16 C 3.027419 2.188569 3.012278 3.999219 4.505092 17 O 3.321029 2.963324 2.984132 4.128222 4.766528 18 O 3.491609 3.006346 3.851302 4.142595 4.268841 19 C 4.115908 4.363355 4.481239 4.305936 4.211092 20 H 5.017948 4.873468 5.479070 5.174985 4.901669 21 H 4.543716 4.571153 4.666105 4.752495 4.823153 22 H 3.654106 4.931974 4.158660 3.510932 3.253601 11 12 13 14 15 11 O 0.000000 12 C 1.451883 0.000000 13 H 2.007528 1.095007 0.000000 14 H 2.110286 1.096033 1.815265 0.000000 15 H 2.064918 1.094496 1.813056 1.805827 0.000000 16 C 4.758053 5.871784 6.637009 6.318931 5.710610 17 O 4.560842 5.578339 6.260572 6.194976 5.271262 18 O 5.139016 6.075731 6.987760 6.318200 5.868119 19 C 5.175777 5.800876 6.782975 6.008504 5.372367 20 H 6.138533 6.695267 7.716744 6.786352 6.263199 21 H 5.379771 5.951841 6.861881 6.319069 5.377757 22 H 4.395069 4.883228 5.912077 4.995913 4.481038 16 17 18 19 20 16 C 0.000000 17 O 1.206782 0.000000 18 O 1.376544 2.269003 0.000000 19 C 2.419682 2.717996 1.453491 0.000000 20 H 3.226723 3.674313 2.009821 1.094875 0.000000 21 H 2.570217 2.394286 2.112803 1.095548 1.814759 22 H 2.894037 3.124390 2.062579 1.095705 1.813199 21 22 21 H 0.000000 22 H 1.808655 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3968322 0.5633365 0.4973318 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1918385414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000129 0.000040 -0.000053 Rot= 1.000000 0.000028 0.000041 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219809530718 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.28D-07 Max=5.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-08 NDo= 69 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 -0.000199189 -0.000084014 -0.000099004 2 1 -0.000031318 -0.000003832 -0.000015460 3 6 -0.000313768 -0.000142701 0.000158571 4 1 -0.000060114 0.000037393 0.000024295 5 6 0.000155911 0.000111732 -0.000271431 6 6 -0.000030698 -0.000658171 0.000181374 7 1 0.000017976 0.000030670 -0.000048623 8 1 0.000025551 -0.000117752 0.000001626 9 6 -0.000335956 -0.000034435 -0.000065779 10 8 -0.000951359 0.001078817 -0.000456646 11 8 -0.000306944 -0.000477091 0.000032687 12 6 -0.000735783 0.000517291 -0.000540776 13 1 -0.000045540 0.000058137 -0.000038357 14 1 -0.000044605 0.000101187 -0.000034921 15 1 -0.000119582 0.000033124 -0.000090766 16 6 0.000542499 0.000018795 0.000063685 17 8 0.001572188 0.000043385 0.000481159 18 8 0.000176464 -0.000117975 0.000042529 19 6 0.000528971 -0.000306801 0.000518449 20 1 0.000050736 -0.000031413 0.000054396 21 1 0.000060146 0.000003496 0.000056986 22 1 0.000044414 -0.000059841 0.000046008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572188 RMS 0.000356364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007134143 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.59212 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595629 1.988434 0.062954 2 1 0 1.852968 3.046869 -0.017331 3 6 0 0.357579 1.547451 -0.606719 4 1 0 0.368092 1.577461 -1.703241 5 6 0 2.353804 1.101871 0.717564 6 6 0 -0.663739 1.048925 0.099115 7 1 0 3.288583 1.345707 1.222424 8 1 0 -0.693907 1.069502 1.197003 9 6 0 -1.782414 0.320984 -0.528326 10 8 0 -1.859748 -0.166772 -1.633407 11 8 0 -2.780601 0.176912 0.410021 12 6 0 -3.885228 -0.702029 0.070433 13 1 0 -4.705519 -0.321317 0.687855 14 1 0 -4.118898 -0.646252 -0.998974 15 1 0 -3.598120 -1.718394 0.357603 16 6 0 1.941328 -0.326804 0.803023 17 8 0 1.456395 -0.925063 1.732165 18 8 0 2.175151 -0.913704 -0.419948 19 6 0 1.671831 -2.261858 -0.624422 20 1 0 2.361839 -2.677231 -1.366111 21 1 0 1.682802 -2.834684 0.309413 22 1 0 0.655137 -2.170562 -1.022516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092224 0.000000 3 C 1.475024 2.198140 0.000000 4 H 2.189793 2.684457 1.096983 0.000000 5 C 1.337661 2.138673 2.436633 3.166944 0.000000 6 C 2.447188 3.215456 1.337842 2.143015 3.080723 7 H 2.150248 2.547928 3.460816 4.140350 1.090024 8 H 2.715230 3.445455 2.141838 3.130060 3.085361 9 C 3.813290 4.572480 2.467780 2.753876 4.389798 10 O 4.411596 5.169473 2.984826 2.830282 4.989042 11 O 4.749048 5.467106 3.572158 4.042484 5.226112 12 C 6.105607 6.854840 4.849753 5.141276 6.526741 13 H 6.740172 7.406465 5.550061 5.921506 7.201416 14 H 6.381620 7.089848 5.000504 5.057071 6.920860 15 H 6.387677 7.250012 5.219503 5.553429 6.596125 16 C 2.455105 3.473105 2.829922 3.518900 1.489481 17 O 3.360672 4.358240 3.576464 4.387373 2.437872 18 O 2.998575 3.994001 3.065246 3.334398 2.321292 19 C 4.306191 5.346397 4.029691 4.195707 3.685199 20 H 4.939407 5.902837 4.737264 4.710742 4.315481 21 H 4.830198 5.893079 4.668898 5.024565 4.014137 22 H 4.400002 5.446722 3.753005 3.820138 4.077029 6 7 8 9 10 6 C 0.000000 7 H 4.119558 0.000000 8 H 1.098495 3.992138 0.000000 9 C 1.474793 5.461703 2.172991 0.000000 10 O 2.431046 6.078542 3.301330 1.210409 0.000000 11 O 2.310448 6.233865 2.402155 1.377544 2.267528 12 C 3.666694 7.548766 3.819948 2.413895 2.700396 13 H 4.308151 8.183545 4.276288 3.230509 3.675671 14 H 4.002192 7.985818 4.415505 2.572199 2.395029 15 H 4.041715 7.587049 4.112348 2.870665 3.064896 16 C 3.028942 2.188216 3.008214 4.007290 4.517740 17 O 3.325425 2.961949 2.981357 4.141538 4.785277 18 O 3.490077 3.007001 3.844363 4.147110 4.279111 19 C 4.115785 4.363399 4.473508 4.314177 4.228414 20 H 5.018491 4.872720 5.472216 5.183243 4.918907 21 H 4.542345 4.570316 4.656096 4.761068 4.841689 22 H 3.655487 4.933451 4.152613 3.520465 3.273072 11 12 13 14 15 11 O 0.000000 12 C 1.451915 0.000000 13 H 2.007669 1.095002 0.000000 14 H 2.110427 1.096059 1.815241 0.000000 15 H 2.064769 1.094484 1.813070 1.805824 0.000000 16 C 4.764954 5.884405 6.647847 6.330527 5.728910 17 O 4.573243 5.598574 6.278876 6.214559 5.297822 18 O 5.141767 6.083869 6.994410 6.326282 5.880712 19 C 5.180910 5.813501 6.793996 6.023539 5.388146 20 H 6.143734 6.707527 7.727656 6.801442 6.277872 21 H 5.385331 5.967267 6.875382 6.337257 5.397830 22 H 4.400805 4.895511 5.922981 5.011534 4.494372 16 17 18 19 20 16 C 0.000000 17 O 1.206805 0.000000 18 O 1.376511 2.268993 0.000000 19 C 2.419641 2.717892 1.453499 0.000000 20 H 3.225907 3.672769 2.010001 1.094873 0.000000 21 H 2.569036 2.392098 2.112945 1.095581 1.814734 22 H 2.895914 3.127546 2.062334 1.095665 1.813175 21 22 21 H 0.000000 22 H 1.808642 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3976461 0.5614917 0.4959955 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0317560046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000123 0.000040 -0.000048 Rot= 1.000000 0.000028 0.000040 0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219952951348 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=5.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-08 NDo= 69 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 -0.000198783 -0.000085305 -0.000095869 2 1 -0.000030969 -0.000004025 -0.000014850 3 6 -0.000307022 -0.000142735 0.000149982 4 1 -0.000058482 0.000036040 0.000023760 5 6 0.000143908 0.000107284 -0.000260099 6 6 -0.000033000 -0.000643712 0.000165856 7 1 0.000016437 0.000029993 -0.000046577 8 1 0.000024444 -0.000114840 0.000000014 9 6 -0.000331836 -0.000031427 -0.000071000 10 8 -0.000939577 0.001068745 -0.000445989 11 8 -0.000297997 -0.000469899 0.000028282 12 6 -0.000716929 0.000512081 -0.000517896 13 1 -0.000043345 0.000056663 -0.000035197 14 1 -0.000044299 0.000100232 -0.000032222 15 1 -0.000116531 0.000033721 -0.000089232 16 6 0.000527636 0.000016244 0.000064315 17 8 0.001539580 0.000037833 0.000467028 18 8 0.000173065 -0.000116280 0.000045590 19 6 0.000535823 -0.000303781 0.000509562 20 1 0.000051200 -0.000029901 0.000052755 21 1 0.000061693 0.000003045 0.000055555 22 1 0.000044985 -0.000059975 0.000046234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539580 RMS 0.000349777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007274330 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.76932 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593641 1.987632 0.062008 2 1 0 1.849355 3.046514 -0.019054 3 6 0 0.354664 1.546081 -0.605314 4 1 0 0.361515 1.581724 -1.701763 5 6 0 2.355200 1.102898 0.715066 6 6 0 -0.664110 1.042665 0.100730 7 1 0 3.290813 1.349263 1.217298 8 1 0 -0.691107 1.056273 1.198758 9 6 0 -1.785653 0.320829 -0.528760 10 8 0 -1.866663 -0.159071 -1.637012 11 8 0 -2.782674 0.173589 0.410329 12 6 0 -3.892291 -0.697009 0.065430 13 1 0 -4.710894 -0.314607 0.684039 14 1 0 -4.124796 -0.634602 -1.003891 15 1 0 -3.611300 -1.716421 0.347764 16 6 0 1.946522 -0.326559 0.803520 17 8 0 1.467558 -0.924903 1.735728 18 8 0 2.176453 -0.914515 -0.419645 19 6 0 1.677134 -2.264861 -0.619463 20 1 0 2.367913 -2.680765 -1.360132 21 1 0 1.690141 -2.834709 0.316203 22 1 0 0.660029 -2.177642 -1.017314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092333 0.000000 3 C 1.474907 2.197522 0.000000 4 H 2.189471 2.681564 1.097050 0.000000 5 C 1.337614 2.138330 2.437613 3.169403 0.000000 6 C 2.447836 3.216717 1.337844 2.142773 3.081764 7 H 2.150024 2.546964 3.461448 4.141949 1.090094 8 H 2.716561 3.449358 2.142013 3.130037 3.084820 9 C 3.814036 4.571919 2.467400 2.752477 4.393791 10 O 4.412336 5.167432 2.984332 2.828310 4.994894 11 O 4.750181 5.467519 3.571856 4.041003 5.230127 12 C 6.107598 6.854750 4.849533 5.139111 6.533975 13 H 6.740504 7.404617 5.548376 5.917556 7.206939 14 H 6.380656 7.085972 4.997980 5.052337 6.925609 15 H 6.394770 7.255265 5.223136 5.555321 6.609281 16 C 2.455575 3.473282 2.832950 3.525654 1.489358 17 O 3.361562 4.358576 3.581169 4.395777 2.437547 18 O 2.999019 3.994648 3.067233 3.342010 2.321524 19 C 4.307560 5.347977 4.033908 4.206952 3.685450 20 H 4.941246 5.905008 4.742273 4.723468 4.315404 21 H 4.830001 5.892922 4.671618 5.034115 4.013246 22 H 4.402962 5.450030 3.758870 3.832808 4.078809 6 7 8 9 10 6 C 0.000000 7 H 4.120939 0.000000 8 H 1.098444 3.992727 0.000000 9 C 1.474844 5.465977 2.173299 0.000000 10 O 2.431060 6.084547 3.301603 1.210409 0.000000 11 O 2.310727 6.238642 2.403208 1.377540 2.267453 12 C 3.667269 7.557182 3.821781 2.413913 2.700158 13 H 4.308004 8.190247 4.278194 3.229813 3.674387 14 H 4.001219 7.991285 4.415987 2.571028 2.392934 15 H 4.044689 7.602215 4.115769 2.872572 3.067317 16 C 3.030526 2.187855 3.004251 4.015372 4.530411 17 O 3.329948 2.960550 2.978797 4.154893 4.804051 18 O 3.488573 3.007668 3.837464 4.151658 4.289460 19 C 4.115803 4.363432 4.465918 4.322605 4.245969 20 H 5.019085 4.871962 5.465434 5.191614 4.936318 21 H 4.541251 4.569436 4.646395 4.769961 4.860549 22 H 3.657013 4.934934 4.146655 3.530213 3.292845 11 12 13 14 15 11 O 0.000000 12 C 1.451945 0.000000 13 H 2.007806 1.094998 0.000000 14 H 2.110564 1.096084 1.815218 0.000000 15 H 2.064625 1.094472 1.813084 1.805819 0.000000 16 C 4.771797 5.896926 6.658499 6.342123 5.747070 17 O 4.585613 5.618702 6.296967 6.234116 5.324260 18 O 5.144489 6.091983 7.000969 6.334463 5.893221 19 C 5.186174 5.826297 6.805110 6.038867 5.404059 20 H 6.149017 6.719945 7.738659 6.816814 6.292682 21 H 5.391178 5.982991 6.889083 6.355832 5.418195 22 H 4.406660 4.907975 5.933997 5.027494 4.507817 16 17 18 19 20 16 C 0.000000 17 O 1.206828 0.000000 18 O 1.376478 2.268980 0.000000 19 C 2.419600 2.717781 1.453507 0.000000 20 H 3.225096 3.671245 2.010177 1.094871 0.000000 21 H 2.567884 2.389970 2.113083 1.095613 1.814711 22 H 2.897759 3.130607 2.062096 1.095626 1.813153 21 22 21 H 0.000000 22 H 1.808628 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3984520 0.5596532 0.4946611 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8715361250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000117 0.000041 -0.000043 Rot= 1.000000 0.000028 0.000039 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220093649084 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.25D-08 NDo= 69 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 -0.000198126 -0.000086658 -0.000092884 2 1 -0.000030610 -0.000004222 -0.000014270 3 6 -0.000300196 -0.000142972 0.000141553 4 1 -0.000056826 0.000034615 0.000023182 5 6 0.000132542 0.000102855 -0.000249075 6 6 -0.000035557 -0.000628817 0.000150904 7 1 0.000014971 0.000029319 -0.000044590 8 1 0.000023293 -0.000111846 -0.000001488 9 6 -0.000327848 -0.000028213 -0.000075944 10 8 -0.000927562 0.001058561 -0.000435169 11 8 -0.000289540 -0.000462541 0.000023824 12 6 -0.000698206 0.000506105 -0.000495589 13 1 -0.000041214 0.000055087 -0.000032157 14 1 -0.000043951 0.000099191 -0.000029578 15 1 -0.000113469 0.000034248 -0.000087690 16 6 0.000513179 0.000013744 0.000064939 17 8 0.001506956 0.000032702 0.000453156 18 8 0.000170300 -0.000114918 0.000048715 19 6 0.000541725 -0.000300451 0.000500521 20 1 0.000051533 -0.000028424 0.000051091 21 1 0.000063113 0.000002616 0.000054104 22 1 0.000045492 -0.000059982 0.000046447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506956 RMS 0.000343218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007414729 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.94651 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591622 1.986799 0.061073 2 1 0 1.845714 3.046126 -0.020743 3 6 0 0.351758 1.544681 -0.603964 4 1 0 0.355001 1.585901 -1.700301 5 6 0 2.356511 1.103902 0.712627 6 6 0 -0.664512 1.036434 0.102230 7 1 0 3.292905 1.352809 1.212298 8 1 0 -0.688383 1.043135 1.200343 9 6 0 -1.788915 0.320703 -0.529246 10 8 0 -1.873624 -0.151295 -1.640610 11 8 0 -2.784728 0.170255 0.410612 12 6 0 -3.899304 -0.691954 0.060550 13 1 0 -4.716125 -0.307945 0.680513 14 1 0 -4.130772 -0.622846 -1.008609 15 1 0 -3.624376 -1.714368 0.337906 16 6 0 1.951674 -0.326335 0.804032 17 8 0 1.478697 -0.924777 1.739258 18 8 0 2.177762 -0.915330 -0.419312 19 6 0 1.682597 -2.267890 -0.614498 20 1 0 2.374137 -2.684191 -1.354230 21 1 0 1.697788 -2.834794 0.322959 22 1 0 0.665045 -2.184859 -1.011996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092442 0.000000 3 C 1.474790 2.196904 0.000000 4 H 2.189153 2.678693 1.097117 0.000000 5 C 1.337567 2.137985 2.438593 3.171843 0.000000 6 C 2.448475 3.217953 1.337846 2.142532 3.082810 7 H 2.149797 2.545992 3.462076 4.143531 1.090165 8 H 2.717878 3.453211 2.142187 3.130013 3.084305 9 C 3.814759 4.571327 2.467020 2.751086 4.397750 10 O 4.413061 5.165360 2.983839 2.826338 5.000729 11 O 4.751257 5.467878 3.571548 4.039543 5.234047 12 C 6.109500 6.854566 4.849293 5.136958 6.541065 13 H 6.740714 7.402653 5.546669 5.913649 7.212248 14 H 6.379675 7.082063 4.995497 5.047689 6.930307 15 H 6.401712 7.260360 5.226678 5.557114 6.622241 16 C 2.456057 3.473467 2.835998 3.532378 1.489236 17 O 3.362489 4.358942 3.585931 4.404176 2.437225 18 O 2.999447 3.995278 3.069208 3.349559 2.321752 19 C 4.308950 5.349572 4.038185 4.218197 3.685702 20 H 4.943032 5.907110 4.747239 4.736071 4.315305 21 H 4.829867 5.892812 4.674482 5.043730 4.012366 22 H 4.405991 5.453418 3.764852 3.845585 4.080604 6 7 8 9 10 6 C 0.000000 7 H 4.122317 0.000000 8 H 1.098392 3.993331 0.000000 9 C 1.474895 5.470202 2.173605 0.000000 10 O 2.431079 6.090521 3.301890 1.210409 0.000000 11 O 2.310990 6.243297 2.404217 1.377537 2.267381 12 C 3.667825 7.565411 3.823569 2.413933 2.699933 13 H 4.307822 8.196673 4.279994 3.229128 3.673140 14 H 4.000266 7.996663 4.416447 2.569896 2.390920 15 H 4.047623 7.617146 4.119185 2.874437 3.069668 16 C 3.032177 2.187488 3.000401 4.023468 4.543107 17 O 3.334599 2.959127 2.976464 4.168287 4.822846 18 O 3.487107 3.008346 3.830621 4.156247 4.299890 19 C 4.115967 4.363454 4.458484 4.331221 4.263754 20 H 5.019733 4.871198 5.458739 5.200095 4.953893 21 H 4.540440 4.568516 4.637019 4.779175 4.879730 22 H 3.658682 4.936418 4.140792 3.540171 3.312912 11 12 13 14 15 11 O 0.000000 12 C 1.451974 0.000000 13 H 2.007938 1.094994 0.000000 14 H 2.110695 1.096109 1.815196 0.000000 15 H 2.064486 1.094461 1.813097 1.805813 0.000000 16 C 4.778586 5.909348 6.668968 6.353718 5.765089 17 O 4.597954 5.638720 6.314843 6.253645 5.350570 18 O 5.147191 6.100074 7.007440 6.342746 5.905646 19 C 5.191570 5.839254 6.816310 6.054482 5.420095 20 H 6.154382 6.732509 7.749744 6.832454 6.307618 21 H 5.397310 5.999006 6.902977 6.374786 5.438843 22 H 4.412631 4.920610 5.945114 5.043784 4.521364 16 17 18 19 20 16 C 0.000000 17 O 1.206851 0.000000 18 O 1.376445 2.268966 0.000000 19 C 2.419559 2.717663 1.453515 0.000000 20 H 3.224292 3.669744 2.010350 1.094868 0.000000 21 H 2.566760 2.387901 2.113217 1.095644 1.814688 22 H 2.899566 3.133566 2.061866 1.095587 1.813133 21 22 21 H 0.000000 22 H 1.808612 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3992511 0.5578205 0.4933285 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7111581561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000111 0.000041 -0.000039 Rot= 1.000000 0.000028 0.000039 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220231631763 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 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 -0.000197221 -0.000088059 -0.000090052 2 1 -0.000030240 -0.000004421 -0.000013720 3 6 -0.000293292 -0.000143375 0.000133277 4 1 -0.000055149 0.000033126 0.000022561 5 6 0.000121781 0.000098446 -0.000238359 6 6 -0.000038338 -0.000613517 0.000136526 7 1 0.000013576 0.000028647 -0.000042661 8 1 0.000022107 -0.000108775 -0.000002880 9 6 -0.000323972 -0.000024811 -0.000080600 10 8 -0.000915304 0.001048244 -0.000424185 11 8 -0.000281537 -0.000455029 0.000019335 12 6 -0.000679624 0.000499407 -0.000473869 13 1 -0.000039148 0.000053413 -0.000029237 14 1 -0.000043563 0.000098070 -0.000026988 15 1 -0.000110397 0.000034707 -0.000086144 16 6 0.000499097 0.000011296 0.000065556 17 8 0.001474330 0.000027960 0.000439538 18 8 0.000168086 -0.000113844 0.000051871 19 6 0.000546714 -0.000296841 0.000491343 20 1 0.000051743 -0.000026983 0.000049409 21 1 0.000064411 0.000002213 0.000052636 22 1 0.000045938 -0.000059874 0.000046645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474330 RMS 0.000336682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007556577 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.12371 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589574 1.985934 0.060147 2 1 0 1.842045 3.045704 -0.022400 3 6 0 0.348864 1.543247 -0.602670 4 1 0 0.348554 1.589981 -1.698858 5 6 0 2.357741 1.104883 0.710247 6 6 0 -0.664949 1.030238 0.103617 7 1 0 3.294864 1.356343 1.207424 8 1 0 -0.685741 1.030102 1.201761 9 6 0 -1.792201 0.320609 -0.529784 10 8 0 -1.880631 -0.143441 -1.644200 11 8 0 -2.786763 0.166912 0.410869 12 6 0 -3.906268 -0.686867 0.055791 13 1 0 -4.721212 -0.301342 0.677274 14 1 0 -4.136824 -0.610989 -1.013130 15 1 0 -3.637343 -1.712238 0.328029 16 6 0 1.956786 -0.326131 0.804560 17 8 0 1.489809 -0.924683 1.742756 18 8 0 2.179084 -0.916152 -0.418948 19 6 0 1.688218 -2.270942 -0.609528 20 1 0 2.380503 -2.687511 -1.348408 21 1 0 1.705742 -2.834938 0.329678 22 1 0 0.670183 -2.192205 -1.006559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092551 0.000000 3 C 1.474673 2.196288 0.000000 4 H 2.188837 2.675846 1.097183 0.000000 5 C 1.337520 2.137639 2.439571 3.174262 0.000000 6 C 2.449106 3.219162 1.337848 2.142293 3.083866 7 H 2.149568 2.545013 3.462700 4.145094 1.090237 8 H 2.719183 3.457011 2.142358 3.129987 3.083823 9 C 3.815458 4.570702 2.466640 2.749704 4.401679 10 O 4.413770 5.163254 2.983345 2.824360 5.006549 11 O 4.752281 5.468183 3.571235 4.038104 5.237876 12 C 6.111314 6.854290 4.849033 5.134817 6.548014 13 H 6.740809 7.400581 5.544947 5.909792 7.217350 14 H 6.378681 7.078123 4.993056 5.043125 6.934957 15 H 6.408502 7.265295 5.230128 5.558804 6.635006 16 C 2.456550 3.473658 2.839065 3.539068 1.489114 17 O 3.363453 4.359337 3.590746 4.412562 2.436908 18 O 2.999859 3.995891 3.071173 3.357039 2.321978 19 C 4.310358 5.351178 4.042519 4.229429 3.685955 20 H 4.944763 5.909144 4.752157 4.748534 4.315186 21 H 4.829797 5.892748 4.677488 5.053398 4.011499 22 H 4.409080 5.456878 3.770938 3.858452 4.082409 6 7 8 9 10 6 C 0.000000 7 H 4.123694 0.000000 8 H 1.098341 3.993956 0.000000 9 C 1.474946 5.474382 2.173909 0.000000 10 O 2.431105 6.096463 3.302190 1.210408 0.000000 11 O 2.311240 6.247834 2.405182 1.377536 2.267312 12 C 3.668363 7.573458 3.825313 2.413957 2.699720 13 H 4.307605 8.202832 4.281688 3.228455 3.671931 14 H 3.999333 8.001952 4.416887 2.568805 2.388987 15 H 4.050514 7.631843 4.122595 2.876259 3.071946 16 C 3.033901 2.187114 2.996680 4.031582 4.555829 17 O 3.339382 2.957682 2.974370 4.181719 4.841660 18 O 3.485689 3.009034 3.823849 4.160885 4.310407 19 C 4.116280 4.363465 4.451218 4.340025 4.281763 20 H 5.020440 4.870430 5.452143 5.208684 4.971625 21 H 4.539919 4.567558 4.627986 4.788711 4.899227 22 H 3.660493 4.937901 4.135029 3.550336 3.333268 11 12 13 14 15 11 O 0.000000 12 C 1.452002 0.000000 13 H 2.008066 1.094991 0.000000 14 H 2.110821 1.096132 1.815174 0.000000 15 H 2.064353 1.094449 1.813111 1.805807 0.000000 16 C 4.785326 5.921671 6.679258 6.365315 5.782963 17 O 4.610268 5.658626 6.332502 6.273142 5.376745 18 O 5.149879 6.108146 7.013828 6.351131 5.917985 19 C 5.197095 5.852368 6.827590 6.070375 5.436246 20 H 6.159823 6.745209 7.760899 6.848351 6.322664 21 H 5.403730 6.015303 6.917057 6.394111 5.459764 22 H 4.418711 4.933409 5.956324 5.060395 4.535006 16 17 18 19 20 16 C 0.000000 17 O 1.206873 0.000000 18 O 1.376413 2.268951 0.000000 19 C 2.419517 2.717539 1.453522 0.000000 20 H 3.223496 3.668268 2.010517 1.094867 0.000000 21 H 2.565667 2.385894 2.113347 1.095675 1.814665 22 H 2.901333 3.136420 2.061645 1.095550 1.813115 21 22 21 H 0.000000 22 H 1.808595 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4000442 0.5559933 0.4919974 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5506022364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000105 0.000041 -0.000034 Rot= 1.000000 0.000028 0.000038 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220366906879 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 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 -0.000196072 -0.000089493 -0.000087378 2 1 -0.000029857 -0.000004623 -0.000013200 3 6 -0.000286314 -0.000143913 0.000125148 4 1 -0.000053454 0.000031583 0.000021897 5 6 0.000111595 0.000094063 -0.000227945 6 6 -0.000041313 -0.000597842 0.000122728 7 1 0.000012248 0.000027976 -0.000040789 8 1 0.000020890 -0.000105636 -0.000004161 9 6 -0.000320185 -0.000021246 -0.000084966 10 8 -0.000902794 0.001037778 -0.000413040 11 8 -0.000273956 -0.000447368 0.000014839 12 6 -0.000661190 0.000492023 -0.000452745 13 1 -0.000037144 0.000051650 -0.000026440 14 1 -0.000043134 0.000096871 -0.000024452 15 1 -0.000107321 0.000035103 -0.000084596 16 6 0.000485362 0.000008903 0.000066152 17 8 0.001441710 0.000023577 0.000426179 18 8 0.000166341 -0.000113021 0.000055026 19 6 0.000550832 -0.000292982 0.000482048 20 1 0.000051837 -0.000025578 0.000047715 21 1 0.000065591 0.000001835 0.000051153 22 1 0.000046327 -0.000059659 0.000046827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441710 RMS 0.000330169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007700584 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.30090 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587498 1.985034 0.059231 2 1 0 1.838348 3.045246 -0.024028 3 6 0 0.345981 1.541777 -0.601434 4 1 0 0.342179 1.593953 -1.697436 5 6 0 2.358892 1.105840 0.707924 6 6 0 -0.665424 1.024082 0.104891 7 1 0 3.296692 1.359866 1.202673 8 1 0 -0.683191 1.017187 1.203014 9 6 0 -1.795512 0.320551 -0.530373 10 8 0 -1.887683 -0.135509 -1.647780 11 8 0 -2.788783 0.163558 0.411098 12 6 0 -3.913180 -0.681757 0.051153 13 1 0 -4.726160 -0.294814 0.674321 14 1 0 -4.142950 -0.599037 -1.017453 15 1 0 -3.650196 -1.710036 0.318132 16 6 0 1.961860 -0.325949 0.805105 17 8 0 1.500893 -0.924620 1.746221 18 8 0 2.180420 -0.916983 -0.418553 19 6 0 1.693993 -2.274017 -0.604554 20 1 0 2.387004 -2.690724 -1.342673 21 1 0 1.713999 -2.835140 0.336356 22 1 0 0.675440 -2.199671 -1.001000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092661 0.000000 3 C 1.474557 2.195672 0.000000 4 H 2.188524 2.673026 1.097250 0.000000 5 C 1.337474 2.137292 2.440547 3.176656 0.000000 6 C 2.449728 3.220341 1.337850 2.142055 3.084934 7 H 2.149335 2.544026 3.463321 4.146635 1.090310 8 H 2.720477 3.460754 2.142527 3.129960 3.083382 9 C 3.816136 4.570043 2.466260 2.748329 4.405580 10 O 4.414461 5.161112 2.982848 2.822373 5.012354 11 O 4.753253 5.468437 3.570918 4.036690 5.241618 12 C 6.113043 6.853924 4.848755 5.132689 6.554826 13 H 6.740795 7.398409 5.543215 5.905991 7.222252 14 H 6.377672 7.074152 4.990658 5.038647 6.939560 15 H 6.415138 7.270068 5.233480 5.560387 6.647573 16 C 2.457054 3.473855 2.842149 3.545715 1.488992 17 O 3.364450 4.359759 3.595611 4.420927 2.436594 18 O 3.000256 3.996488 3.073127 3.364442 2.322200 19 C 4.311782 5.352794 4.046903 4.240635 3.686207 20 H 4.946438 5.911108 4.757023 4.760842 4.315047 21 H 4.829791 5.892731 4.680633 5.063109 4.010645 22 H 4.412221 5.460402 3.777119 3.871391 4.084218 6 7 8 9 10 6 C 0.000000 7 H 4.125074 0.000000 8 H 1.098288 3.994608 0.000000 9 C 1.474998 5.478519 2.174211 0.000000 10 O 2.431137 6.102375 3.302505 1.210407 0.000000 11 O 2.311476 6.252260 2.406103 1.377535 2.267246 12 C 3.668882 7.581324 3.827012 2.413982 2.699518 13 H 4.307356 8.208732 4.283277 3.227794 3.670760 14 H 3.998421 8.007156 4.417306 2.567753 2.387132 15 H 4.053361 7.646304 4.126000 2.878036 3.074150 16 C 3.035704 2.186735 2.993098 4.039716 4.568576 17 O 3.344298 2.956217 2.972526 4.195190 4.860492 18 O 3.484330 3.009731 3.817166 4.165577 4.321014 19 C 4.116748 4.363464 4.444134 4.349015 4.299993 20 H 5.021209 4.869661 5.445661 5.217380 4.989505 21 H 4.539695 4.566564 4.619312 4.798571 4.919037 22 H 3.662444 4.939378 4.129374 3.560704 3.353907 11 12 13 14 15 11 O 0.000000 12 C 1.452028 0.000000 13 H 2.008188 1.094988 0.000000 14 H 2.110943 1.096155 1.815154 0.000000 15 H 2.064226 1.094438 1.813125 1.805800 0.000000 16 C 4.792021 5.933897 6.689370 6.376911 5.800690 17 O 4.622554 5.678417 6.349945 6.292604 5.402780 18 O 5.152559 6.116201 7.020136 6.359621 5.930237 19 C 5.202750 5.865631 6.838942 6.086539 5.452502 20 H 6.165340 6.758033 7.772113 6.864490 6.337808 21 H 5.410437 6.031878 6.931315 6.413799 5.480947 22 H 4.424897 4.946364 5.967618 5.077321 4.548734 16 17 18 19 20 16 C 0.000000 17 O 1.206896 0.000000 18 O 1.376382 2.268933 0.000000 19 C 2.419475 2.717407 1.453530 0.000000 20 H 3.222710 3.666822 2.010680 1.094865 0.000000 21 H 2.564606 2.383950 2.113472 1.095706 1.814643 22 H 2.903055 3.139164 2.061432 1.095513 1.813098 21 22 21 H 0.000000 22 H 1.808577 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4008323 0.5541715 0.4906674 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3898496082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000100 0.000041 -0.000030 Rot= 1.000000 0.000028 0.000037 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220499481840 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 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 -0.000194686 -0.000090943 -0.000084858 2 1 -0.000029461 -0.000004825 -0.000012710 3 6 -0.000279265 -0.000144555 0.000117160 4 1 -0.000051746 0.000029994 0.000021192 5 6 0.000101957 0.000089706 -0.000217832 6 6 -0.000044451 -0.000581824 0.000109517 7 1 0.000010985 0.000027306 -0.000038971 8 1 0.000019649 -0.000102439 -0.000005333 9 6 -0.000316468 -0.000017528 -0.000089035 10 8 -0.000890031 0.001027139 -0.000401740 11 8 -0.000266761 -0.000439566 0.000010355 12 6 -0.000642914 0.000483991 -0.000432225 13 1 -0.000035202 0.000049803 -0.000023766 14 1 -0.000042667 0.000095598 -0.000021969 15 1 -0.000104245 0.000035436 -0.000083050 16 6 0.000471946 0.000006564 0.000066722 17 8 0.001409112 0.000019527 0.000413078 18 8 0.000164996 -0.000112410 0.000058150 19 6 0.000554109 -0.000288897 0.000472652 20 1 0.000051819 -0.000024211 0.000046012 21 1 0.000066661 0.000001484 0.000049657 22 1 0.000046662 -0.000059349 0.000046994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409112 RMS 0.000323675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007847843 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.47810 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585395 1.984098 0.058321 2 1 0 1.834626 3.044751 -0.025629 3 6 0 0.343112 1.540268 -0.600255 4 1 0 0.335881 1.597805 -1.696038 5 6 0 2.359967 1.106771 0.705659 6 6 0 -0.665938 1.017973 0.106055 7 1 0 3.298393 1.363377 1.198046 8 1 0 -0.680737 1.004403 1.204107 9 6 0 -1.798851 0.320531 -0.531013 10 8 0 -1.894779 -0.127496 -1.651347 11 8 0 -2.790790 0.160197 0.411300 12 6 0 -3.920040 -0.676628 0.046635 13 1 0 -4.730969 -0.288372 0.671651 14 1 0 -4.149149 -0.586994 -1.021578 15 1 0 -3.662928 -1.707764 0.308213 16 6 0 1.966895 -0.325788 0.805666 17 8 0 1.511947 -0.924588 1.749654 18 8 0 2.181775 -0.917825 -0.418124 19 6 0 1.699920 -2.277112 -0.599578 20 1 0 2.393631 -2.693830 -1.337031 21 1 0 1.722559 -2.835401 0.342992 22 1 0 0.680813 -2.207251 -0.995317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092771 0.000000 3 C 1.474440 2.195058 0.000000 4 H 2.188214 2.670235 1.097316 0.000000 5 C 1.337427 2.136944 2.441523 3.179023 0.000000 6 C 2.450342 3.221489 1.337852 2.141818 3.086019 7 H 2.149100 2.543032 3.463938 4.148151 1.090383 8 H 2.721760 3.464436 2.142694 3.129932 3.082987 9 C 3.816791 4.569348 2.465879 2.746961 4.409455 10 O 4.415134 5.158932 2.982346 2.820373 5.018143 11 O 4.754178 5.468641 3.570600 4.035302 5.245279 12 C 6.114688 6.853471 4.848459 5.130576 6.561502 13 H 6.740678 7.396144 5.541477 5.902252 7.226960 14 H 6.376652 7.070152 4.988303 5.034256 6.944118 15 H 6.421619 7.274679 5.236734 5.561860 6.659943 16 C 2.457568 3.474058 2.845250 3.552315 1.488870 17 O 3.365480 4.360206 3.600522 4.429265 2.436285 18 O 3.000638 3.997071 3.075073 3.371763 2.322419 19 C 4.313219 5.354418 4.051335 4.251801 3.686457 20 H 4.948057 5.913000 4.761832 4.772982 4.314891 21 H 4.829848 5.892761 4.683916 5.072853 4.009806 22 H 4.415409 5.463983 3.783387 3.884385 4.086028 6 7 8 9 10 6 C 0.000000 7 H 4.126460 0.000000 8 H 1.098236 3.995294 0.000000 9 C 1.475050 5.482616 2.174512 0.000000 10 O 2.431175 6.108256 3.302834 1.210405 0.000000 11 O 2.311698 6.256578 2.406980 1.377535 2.267182 12 C 3.669384 7.589015 3.828667 2.414010 2.699328 13 H 4.307077 8.214379 4.284759 3.227147 3.669628 14 H 3.997528 8.012276 4.417704 2.566741 2.385358 15 H 4.056163 7.660529 4.129400 2.879768 3.076276 16 C 3.037592 2.186350 2.989669 4.047874 4.581350 17 O 3.349350 2.954733 2.970941 4.208699 4.879339 18 O 3.483037 3.010436 3.810586 4.170330 4.331715 19 C 4.117376 4.363454 4.437245 4.358193 4.318441 20 H 5.022045 4.868895 5.439306 5.226178 5.007527 21 H 4.539774 4.565535 4.611014 4.808754 4.939157 22 H 3.664537 4.940846 4.123834 3.571274 3.374824 11 12 13 14 15 11 O 0.000000 12 C 1.452054 0.000000 13 H 2.008305 1.094985 0.000000 14 H 2.111060 1.096178 1.815135 0.000000 15 H 2.064105 1.094428 1.813138 1.805791 0.000000 16 C 4.798674 5.946026 6.699309 6.388509 5.818267 17 O 4.634814 5.698091 6.367171 6.312029 5.428669 18 O 5.155238 6.124240 7.026368 6.368218 5.942400 19 C 5.208533 5.879038 6.850360 6.102966 5.468856 20 H 6.170928 6.770973 7.783376 6.880860 6.353036 21 H 5.417434 6.048723 6.945746 6.433843 5.502385 22 H 4.431186 4.959468 5.978985 5.094552 4.562540 16 17 18 19 20 16 C 0.000000 17 O 1.206918 0.000000 18 O 1.376351 2.268915 0.000000 19 C 2.419432 2.717268 1.453537 0.000000 20 H 3.221937 3.665407 2.010837 1.094863 0.000000 21 H 2.563577 2.382072 2.113593 1.095736 1.814623 22 H 2.904730 3.141795 2.061227 1.095476 1.813083 21 22 21 H 0.000000 22 H 1.808556 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4016161 0.5523548 0.4893385 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2288827065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000094 0.000040 -0.000026 Rot= 1.000000 0.000028 0.000036 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220629364181 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.12D-07 Max=5.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.23D-08 NDo= 69 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 -0.000193068 -0.000092398 -0.000082493 2 1 -0.000029050 -0.000005027 -0.000012249 3 6 -0.000272155 -0.000145269 0.000109309 4 1 -0.000050025 0.000028369 0.000020449 5 6 0.000092840 0.000085380 -0.000208020 6 6 -0.000047722 -0.000565499 0.000096894 7 1 0.000009785 0.000026637 -0.000037208 8 1 0.000018389 -0.000099191 -0.000006395 9 6 -0.000312805 -0.000013676 -0.000092806 10 8 -0.000877009 0.001016313 -0.000390293 11 8 -0.000259923 -0.000431631 0.000005902 12 6 -0.000624806 0.000475347 -0.000412317 13 1 -0.000033320 0.000047880 -0.000021216 14 1 -0.000042163 0.000094256 -0.000019541 15 1 -0.000101173 0.000035708 -0.000081508 16 6 0.000458827 0.000004283 0.000067261 17 8 0.001376548 0.000015787 0.000400236 18 8 0.000163982 -0.000111986 0.000061222 19 6 0.000556584 -0.000284613 0.000463172 20 1 0.000051696 -0.000022882 0.000044306 21 1 0.000067622 0.000001160 0.000048151 22 1 0.000046945 -0.000058950 0.000047144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376548 RMS 0.000317201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007999274 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.65530 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583267 1.983126 0.057418 2 1 0 1.830879 3.044218 -0.027204 3 6 0 0.340258 1.538717 -0.599135 4 1 0 0.329664 1.601528 -1.694667 5 6 0 2.360967 1.107677 0.703450 6 6 0 -0.666496 1.011915 0.107108 7 1 0 3.299970 1.366876 1.193541 8 1 0 -0.678386 0.991765 1.205042 9 6 0 -1.802218 0.320551 -0.531701 10 8 0 -1.901919 -0.119402 -1.654900 11 8 0 -2.792786 0.156827 0.411472 12 6 0 -3.926846 -0.671486 0.042235 13 1 0 -4.735642 -0.282031 0.669261 14 1 0 -4.155418 -0.574865 -1.025506 15 1 0 -3.675535 -1.705428 0.298273 16 6 0 1.971895 -0.325649 0.806245 17 8 0 1.522971 -0.924583 1.753056 18 8 0 2.183152 -0.918680 -0.417660 19 6 0 1.705996 -2.280226 -0.594600 20 1 0 2.400377 -2.696829 -1.331485 21 1 0 1.731419 -2.835720 0.349583 22 1 0 0.686301 -2.214939 -0.989506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092881 0.000000 3 C 1.474324 2.194445 0.000000 4 H 2.187907 2.667476 1.097382 0.000000 5 C 1.337380 2.136595 2.442496 3.181359 0.000000 6 C 2.450950 3.222604 1.337854 2.141582 3.087123 7 H 2.148862 2.542031 3.464551 4.149641 1.090458 8 H 2.723034 3.468055 2.142859 3.129902 3.082645 9 C 3.817424 4.568618 2.465498 2.745599 4.413307 10 O 4.415787 5.156710 2.981838 2.818359 5.023916 11 O 4.755057 5.468797 3.570282 4.033941 5.248861 12 C 6.116252 6.852932 4.848147 5.128480 6.568046 13 H 6.740467 7.393794 5.539739 5.898583 7.231481 14 H 6.375621 7.066125 4.985993 5.029953 6.948634 15 H 6.427942 7.279125 5.239886 5.563217 6.672112 16 C 2.458092 3.474266 2.848367 3.558862 1.488747 17 O 3.366541 4.360678 3.605476 4.437568 2.435979 18 O 3.001007 3.997639 3.077011 3.378996 2.322635 19 C 4.314668 5.356046 4.055809 4.262916 3.686707 20 H 4.949617 5.914820 4.766580 4.784938 4.314717 21 H 4.829967 5.892837 4.687333 5.082622 4.008982 22 H 4.418636 5.467615 3.789732 3.897418 4.087834 6 7 8 9 10 6 C 0.000000 7 H 4.127855 0.000000 8 H 1.098183 3.996018 0.000000 9 C 1.475102 5.486673 2.174811 0.000000 10 O 2.431218 6.114105 3.303179 1.210403 0.000000 11 O 2.311909 6.260793 2.407813 1.377536 2.267122 12 C 3.669868 7.596532 3.830276 2.414039 2.699147 13 H 4.306769 8.219783 4.286134 3.226514 3.668537 14 H 3.996656 8.017315 4.418079 2.565768 2.383662 15 H 4.058917 7.674517 4.132793 2.881452 3.078324 16 C 3.039569 2.185960 2.986404 4.056058 4.594149 17 O 3.354539 2.953230 2.969626 4.222246 4.898199 18 O 3.481821 3.011149 3.804124 4.175150 4.342512 19 C 4.118168 4.363433 4.430566 4.367558 4.337101 20 H 5.022952 4.868133 5.433091 5.235079 5.025682 21 H 4.540163 4.564474 4.603109 4.819264 4.959585 22 H 3.666771 4.942302 4.118417 3.582042 3.396014 11 12 13 14 15 11 O 0.000000 12 C 1.452078 0.000000 13 H 2.008418 1.094983 0.000000 14 H 2.111171 1.096199 1.815116 0.000000 15 H 2.063989 1.094417 1.813152 1.805782 0.000000 16 C 4.805290 5.958058 6.709077 6.400108 5.835691 17 O 4.647048 5.717645 6.384177 6.331414 5.454408 18 O 5.157919 6.132266 7.032527 6.376923 5.954472 19 C 5.214446 5.892581 6.861839 6.119649 5.485298 20 H 6.176585 6.784016 7.794678 6.897449 6.368335 21 H 5.424721 6.065833 6.960345 6.454237 5.524069 22 H 4.437574 4.972712 5.990419 5.112082 4.576417 16 17 18 19 20 16 C 0.000000 17 O 1.206940 0.000000 18 O 1.376322 2.268895 0.000000 19 C 2.419388 2.717123 1.453544 0.000000 20 H 3.221177 3.664027 2.010989 1.094862 0.000000 21 H 2.562582 2.380259 2.113709 1.095765 1.814603 22 H 2.906353 3.144309 2.061032 1.095441 1.813070 21 22 21 H 0.000000 22 H 1.808535 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4023964 0.5505429 0.4880104 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0676850647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000088 0.000040 -0.000021 Rot= 1.000000 0.000028 0.000035 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220756561821 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.10D-07 Max=5.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.23D-08 NDo= 69 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 -0.000191220 -0.000093842 -0.000080282 2 1 -0.000028626 -0.000005227 -0.000011817 3 6 -0.000264992 -0.000146028 0.000101601 4 1 -0.000048297 0.000026716 0.000019666 5 6 0.000084220 0.000081086 -0.000198505 6 6 -0.000051092 -0.000548895 0.000084863 7 1 0.000008644 0.000025966 -0.000035499 8 1 0.000017116 -0.000095902 -0.000007350 9 6 -0.000309184 -0.000009717 -0.000096271 10 8 -0.000863731 0.001005286 -0.000378713 11 8 -0.000253413 -0.000423567 0.000001495 12 6 -0.000606870 0.000466131 -0.000393026 13 1 -0.000031498 0.000045886 -0.000018791 14 1 -0.000041622 0.000092848 -0.000017166 15 1 -0.000098109 0.000035925 -0.000079973 16 6 0.000445983 0.000002061 0.000067760 17 8 0.001344031 0.000012337 0.000387652 18 8 0.000163242 -0.000111713 0.000064217 19 6 0.000558284 -0.000280153 0.000453627 20 1 0.000051471 -0.000021593 0.000042601 21 1 0.000068481 0.000000866 0.000046633 22 1 0.000047180 -0.000058470 0.000047279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344031 RMS 0.000310745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008156071 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.83249 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581115 1.982116 0.056519 2 1 0 1.827108 3.043645 -0.028758 3 6 0 0.337419 1.537124 -0.598074 4 1 0 0.323535 1.605112 -1.693327 5 6 0 2.361895 1.108557 0.701296 6 6 0 -0.667100 1.005914 0.108055 7 1 0 3.301425 1.370361 1.189156 8 1 0 -0.676145 0.979284 1.205823 9 6 0 -1.805615 0.320616 -0.532438 10 8 0 -1.909102 -0.111224 -1.658437 11 8 0 -2.794773 0.153450 0.411614 12 6 0 -3.933598 -0.666338 0.037953 13 1 0 -4.740182 -0.275802 0.667149 14 1 0 -4.161755 -0.562657 -1.029236 15 1 0 -3.688010 -1.703032 0.288309 16 6 0 1.976859 -0.325533 0.806842 17 8 0 1.533962 -0.924606 1.756427 18 8 0 2.184553 -0.919550 -0.417163 19 6 0 1.712219 -2.283357 -0.589622 20 1 0 2.407235 -2.699723 -1.326041 21 1 0 1.740579 -2.836096 0.356126 22 1 0 0.691902 -2.222728 -0.983564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092991 0.000000 3 C 1.474209 2.193833 0.000000 4 H 2.187602 2.664752 1.097449 0.000000 5 C 1.337333 2.136245 2.443469 3.183662 0.000000 6 C 2.451550 3.223684 1.337856 2.141348 3.088249 7 H 2.148622 2.541025 3.465160 4.151102 1.090534 8 H 2.724297 3.471607 2.143022 3.129871 3.082361 9 C 3.818036 4.567851 2.465115 2.744243 4.417137 10 O 4.416420 5.154446 2.981321 2.816326 5.029674 11 O 4.755892 5.468907 3.569965 4.032610 5.252369 12 C 6.117738 6.852310 4.847820 5.126401 6.574459 13 H 6.740168 7.391368 5.538007 5.894990 7.235822 14 H 6.374581 7.062071 4.983727 5.025739 6.953108 15 H 6.434106 7.283406 5.242934 5.564457 6.684081 16 C 2.458625 3.474480 2.851498 3.565349 1.488625 17 O 3.367631 4.361174 3.610471 4.445830 2.435678 18 O 3.001363 3.998192 3.078942 3.386134 2.322847 19 C 4.316126 5.357679 4.060323 4.273968 3.686954 20 H 4.951117 5.916567 4.771262 4.796697 4.314528 21 H 4.830151 5.892960 4.690885 5.092406 4.008174 22 H 4.421898 5.471291 3.796148 3.910475 4.089632 6 7 8 9 10 6 C 0.000000 7 H 4.129260 0.000000 8 H 1.098129 3.996784 0.000000 9 C 1.475155 5.490693 2.175109 0.000000 10 O 2.431267 6.119924 3.303540 1.210400 0.000000 11 O 2.312107 6.264908 2.408600 1.377539 2.267064 12 C 3.670334 7.603878 3.831839 2.414070 2.698977 13 H 4.306435 8.224949 4.287401 3.225896 3.667486 14 H 3.995805 8.022273 4.418432 2.564834 2.382044 15 H 4.061622 7.688268 4.136179 2.883086 3.080290 16 C 3.041640 2.185565 2.983314 4.064270 4.606975 17 O 3.359868 2.951711 2.968591 4.235830 4.917069 18 O 3.480689 3.011869 3.797795 4.180041 4.353408 19 C 4.119129 4.363402 4.424109 4.377112 4.355972 20 H 5.023934 4.867379 5.427031 5.244078 5.043964 21 H 4.540870 4.563382 4.595613 4.830100 4.980317 22 H 3.669148 4.943744 4.113131 3.593008 3.417473 11 12 13 14 15 11 O 0.000000 12 C 1.452101 0.000000 13 H 2.008525 1.094981 0.000000 14 H 2.111278 1.096219 1.815099 0.000000 15 H 2.063880 1.094406 1.813166 1.805772 0.000000 16 C 4.811871 5.969995 6.718678 6.411707 5.852958 17 O 4.659257 5.737078 6.400965 6.350757 5.479991 18 O 5.160610 6.140279 7.038615 6.385737 5.966451 19 C 5.220487 5.906256 6.873371 6.136582 5.501820 20 H 6.182308 6.797153 7.806008 6.914244 6.383692 21 H 5.432300 6.083204 6.975106 6.474975 5.545990 22 H 4.444058 4.986090 6.001909 5.129903 4.590356 16 17 18 19 20 16 C 0.000000 17 O 1.206962 0.000000 18 O 1.376293 2.268874 0.000000 19 C 2.419343 2.716970 1.453551 0.000000 20 H 3.220434 3.662685 2.011135 1.094861 0.000000 21 H 2.561621 2.378514 2.113820 1.095794 1.814584 22 H 2.907923 3.146702 2.060847 1.095406 1.813059 21 22 21 H 0.000000 22 H 1.808511 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4031738 0.5487357 0.4866829 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9062417455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000082 0.000039 -0.000017 Rot= 1.000000 0.000028 0.000034 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220881083143 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.07D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.22D-08 NDo= 69 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 -0.000189156 -0.000095262 -0.000078220 2 1 -0.000028186 -0.000005427 -0.000011411 3 6 -0.000257782 -0.000146803 0.000094032 4 1 -0.000046564 0.000025044 0.000018847 5 6 0.000076081 0.000076829 -0.000189289 6 6 -0.000054544 -0.000532057 0.000073422 7 1 0.000007561 0.000025296 -0.000033843 8 1 0.000015836 -0.000092579 -0.000008199 9 6 -0.000305583 -0.000005655 -0.000099430 10 8 -0.000850196 0.000994043 -0.000367009 11 8 -0.000247202 -0.000415383 -0.000002854 12 6 -0.000589117 0.000456377 -0.000374356 13 1 -0.000029734 0.000043828 -0.000016490 14 1 -0.000041048 0.000091376 -0.000014842 15 1 -0.000095055 0.000036087 -0.000078448 16 6 0.000433391 -0.000000101 0.000068214 17 8 0.001311576 0.000009156 0.000375322 18 8 0.000162721 -0.000111573 0.000067115 19 6 0.000559239 -0.000275538 0.000444031 20 1 0.000051150 -0.000020342 0.000040902 21 1 0.000069241 0.000000600 0.000045108 22 1 0.000047368 -0.000057919 0.000047398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311576 RMS 0.000304309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008319627 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.00969 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578942 1.981066 0.055624 2 1 0 1.823315 3.043032 -0.030292 3 6 0 0.334596 1.535485 -0.597074 4 1 0 0.317496 1.608546 -1.692022 5 6 0 2.362753 1.109409 0.699198 6 6 0 -0.667752 0.999976 0.108895 7 1 0 3.302761 1.373832 1.184890 8 1 0 -0.674020 0.966974 1.206455 9 6 0 -1.809043 0.320727 -0.533221 10 8 0 -1.916326 -0.102963 -1.661955 11 8 0 -2.796754 0.150068 0.411725 12 6 0 -3.940295 -0.661189 0.033786 13 1 0 -4.744591 -0.269701 0.665312 14 1 0 -4.168158 -0.550372 -1.032768 15 1 0 -3.700349 -1.700580 0.278319 16 6 0 1.981789 -0.325439 0.807457 17 8 0 1.544918 -0.924655 1.759767 18 8 0 2.185982 -0.920436 -0.416630 19 6 0 1.718587 -2.286505 -0.584644 20 1 0 2.414196 -2.702511 -1.320705 21 1 0 1.750038 -2.836528 0.362620 22 1 0 0.697613 -2.230613 -0.977488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093101 0.000000 3 C 1.474094 2.193222 0.000000 4 H 2.187300 2.662064 1.097516 0.000000 5 C 1.337286 2.135895 2.444439 3.185930 0.000000 6 C 2.452143 3.224726 1.337858 2.141115 3.089401 7 H 2.148379 2.540012 3.465766 4.152532 1.090610 8 H 2.725552 3.475088 2.143182 3.129839 3.082140 9 C 3.818626 4.567045 2.464732 2.742894 4.420946 10 O 4.417030 5.152137 2.980794 2.814272 5.035416 11 O 4.756688 5.468972 3.569652 4.031310 5.255806 12 C 6.119147 6.851609 4.847479 5.124343 6.580745 13 H 6.739787 7.388873 5.536285 5.891482 7.239989 14 H 6.373534 7.057992 4.981508 5.021617 6.957542 15 H 6.440110 7.287520 5.245876 5.565576 6.695848 16 C 2.459167 3.474699 2.854643 3.571773 1.488504 17 O 3.368750 4.361691 3.615504 4.454046 2.435380 18 O 3.001706 3.998733 3.080866 3.393172 2.323056 19 C 4.317593 5.359313 4.064872 4.284946 3.687198 20 H 4.952558 5.918240 4.775875 4.808248 4.314324 21 H 4.830397 5.893129 4.694570 5.102197 4.007384 22 H 4.425189 5.475008 3.802628 3.923543 4.091419 6 7 8 9 10 6 C 0.000000 7 H 4.130679 0.000000 8 H 1.098074 3.997597 0.000000 9 C 1.475208 5.494677 2.175405 0.000000 10 O 2.431321 6.125710 3.303917 1.210398 0.000000 11 O 2.312293 6.268929 2.409343 1.377542 2.267008 12 C 3.670783 7.611058 3.833356 2.414102 2.698815 13 H 4.306076 8.229887 4.288560 3.225295 3.666477 14 H 3.994974 8.027154 4.418763 2.563939 2.380504 15 H 4.064278 7.701781 4.139559 2.884669 3.082172 16 C 3.043810 2.185165 2.980411 4.072512 4.619826 17 O 3.365337 2.950175 2.967844 4.249450 4.935947 18 O 3.479649 3.012595 3.791613 4.185010 4.364405 19 C 4.120264 4.363361 4.417887 4.386853 4.375049 20 H 5.024995 4.866634 5.421138 5.253175 5.062364 21 H 4.541900 4.562259 4.588544 4.841265 5.001351 22 H 3.671669 4.945169 4.107985 3.604168 3.439196 11 12 13 14 15 11 O 0.000000 12 C 1.452123 0.000000 13 H 2.008626 1.094980 0.000000 14 H 2.111380 1.096239 1.815083 0.000000 15 H 2.063777 1.094396 1.813179 1.805762 0.000000 16 C 4.818421 5.981837 6.728112 6.423307 5.870067 17 O 4.671441 5.756386 6.417532 6.370054 5.505413 18 O 5.163314 6.148280 7.044636 6.394660 5.978333 19 C 5.226657 5.920055 6.884952 6.153759 5.518413 20 H 6.188095 6.810374 7.817356 6.931234 6.399094 21 H 5.440173 6.100829 6.990023 6.496050 5.568142 22 H 4.450635 4.999595 6.013447 5.148008 4.604351 16 17 18 19 20 16 C 0.000000 17 O 1.206984 0.000000 18 O 1.376265 2.268851 0.000000 19 C 2.419298 2.716811 1.453558 0.000000 20 H 3.219708 3.661383 2.011274 1.094860 0.000000 21 H 2.560694 2.376837 2.113926 1.095822 1.814566 22 H 2.909437 3.148971 2.060672 1.095372 1.813049 21 22 21 H 0.000000 22 H 1.808486 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4039489 0.5469331 0.4853559 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7445391681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000077 0.000039 -0.000014 Rot= 1.000000 0.000028 0.000034 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221002937215 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.05D-07 Max=5.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.22D-08 NDo= 69 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 -0.000186878 -0.000096649 -0.000076305 2 1 -0.000027730 -0.000005622 -0.000011033 3 6 -0.000250534 -0.000147569 0.000086605 4 1 -0.000044831 0.000023361 0.000017995 5 6 0.000068396 0.000072623 -0.000180371 6 6 -0.000058047 -0.000515015 0.000062573 7 1 0.000006535 0.000024625 -0.000032238 8 1 0.000014554 -0.000089233 -0.000008944 9 6 -0.000301986 -0.000001517 -0.000102292 10 8 -0.000836409 0.000982576 -0.000355189 11 8 -0.000241268 -0.000407085 -0.000007125 12 6 -0.000571557 0.000446124 -0.000356311 13 1 -0.000028025 0.000041711 -0.000014313 14 1 -0.000040441 0.000089845 -0.000012571 15 1 -0.000092016 0.000036198 -0.000076934 16 6 0.000421044 -0.000002211 0.000068618 17 8 0.001279195 0.000006231 0.000363247 18 8 0.000162366 -0.000111535 0.000069900 19 6 0.000559475 -0.000270791 0.000434405 20 1 0.000050736 -0.000019134 0.000039210 21 1 0.000069905 0.000000367 0.000043572 22 1 0.000047517 -0.000057300 0.000047502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279195 RMS 0.000297891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008491822 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.18689 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576747 1.979976 0.054730 2 1 0 1.819500 3.042376 -0.031809 3 6 0 0.331792 1.533799 -0.596136 4 1 0 0.311553 1.611823 -1.690755 5 6 0 2.363543 1.110233 0.697154 6 6 0 -0.668455 0.994107 0.109631 7 1 0 3.303981 1.377287 1.180743 8 1 0 -0.672016 0.954846 1.206943 9 6 0 -1.812503 0.320887 -0.534050 10 8 0 -1.923592 -0.094616 -1.665452 11 8 0 -2.798730 0.146680 0.411804 12 6 0 -3.946935 -0.656046 0.029734 13 1 0 -4.748871 -0.263740 0.663747 14 1 0 -4.174626 -0.538016 -1.036103 15 1 0 -3.712546 -1.698077 0.268302 16 6 0 1.986685 -0.325368 0.808090 17 8 0 1.555839 -0.924729 1.763078 18 8 0 2.187440 -0.921340 -0.416061 19 6 0 1.725097 -2.289668 -0.579668 20 1 0 2.421254 -2.705195 -1.315480 21 1 0 1.759796 -2.837016 0.369063 22 1 0 0.703431 -2.238588 -0.971274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093212 0.000000 3 C 1.473979 2.192612 0.000000 4 H 2.187001 2.659415 1.097583 0.000000 5 C 1.337239 2.135544 2.445408 3.188161 0.000000 6 C 2.452730 3.225730 1.337860 2.140883 3.090580 7 H 2.148133 2.538993 3.466368 4.153930 1.090688 8 H 2.726797 3.478497 2.143341 3.129805 3.081988 9 C 3.819196 4.566202 2.464348 2.741550 4.424736 10 O 4.417616 5.149782 2.980256 2.812196 5.041141 11 O 4.757445 5.468995 3.569343 4.030045 5.259176 12 C 6.120483 6.850832 4.847127 5.122307 6.586906 13 H 6.739333 7.386318 5.534580 5.888064 7.243987 14 H 6.372480 7.053890 4.979336 5.017587 6.961937 15 H 6.445953 7.291468 5.248709 5.566571 6.707412 16 C 2.459718 3.474922 2.857801 3.578129 1.488382 17 O 3.369896 4.362231 3.620571 4.462208 2.435087 18 O 3.002037 3.999259 3.082785 3.400105 2.323262 19 C 4.319065 5.360947 4.069455 4.295842 3.687440 20 H 4.953937 5.919839 4.780416 4.819576 4.314106 21 H 4.830706 5.893345 4.698386 5.111989 4.006611 22 H 4.428504 5.478758 3.809166 3.936609 4.093193 6 7 8 9 10 6 C 0.000000 7 H 4.132113 0.000000 8 H 1.098019 3.998461 0.000000 9 C 1.475261 5.498627 2.175700 0.000000 10 O 2.431380 6.131464 3.304310 1.210395 0.000000 11 O 2.312469 6.272858 2.410040 1.377546 2.266955 12 C 3.671215 7.618074 3.834827 2.414136 2.698662 13 H 4.305695 8.234602 4.289611 3.224711 3.665510 14 H 3.994164 8.031959 4.419069 2.563084 2.379041 15 H 4.066881 7.715054 4.142931 2.886200 3.083966 16 C 3.046084 2.184760 2.977704 4.080786 4.632702 17 O 3.370949 2.948625 2.967393 4.263107 4.954830 18 O 3.478711 3.013326 3.785592 4.190059 4.375505 19 C 4.121578 4.363311 4.411916 4.396782 4.394328 20 H 5.026139 4.865901 5.415425 5.262367 5.080875 21 H 4.543260 4.561106 4.581918 4.852761 5.022685 22 H 3.674336 4.946574 4.102987 3.615523 3.461178 11 12 13 14 15 11 O 0.000000 12 C 1.452144 0.000000 13 H 2.008722 1.094978 0.000000 14 H 2.111477 1.096258 1.815068 0.000000 15 H 2.063681 1.094386 1.813193 1.805750 0.000000 16 C 4.824942 5.993583 6.737384 6.434906 5.887014 17 O 4.683602 5.775569 6.433879 6.389303 5.530669 18 O 5.166036 6.156271 7.050591 6.403693 5.990118 19 C 5.232956 5.933974 6.896573 6.171171 5.535070 20 H 6.193944 6.823668 7.828712 6.948406 6.414527 21 H 5.448342 6.118705 7.005093 6.517458 5.590515 22 H 4.457303 5.013219 6.025024 5.166391 4.618393 16 17 18 19 20 16 C 0.000000 17 O 1.207005 0.000000 18 O 1.376238 2.268827 0.000000 19 C 2.419250 2.716646 1.453564 0.000000 20 H 3.219002 3.660125 2.011408 1.094859 0.000000 21 H 2.559804 2.375230 2.114028 1.095849 1.814549 22 H 2.910891 3.151111 2.060506 1.095338 1.813040 21 22 21 H 0.000000 22 H 1.808459 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4047223 0.5451350 0.4840293 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5825654583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000071 0.000038 -0.000010 Rot= 1.000000 0.000028 0.000033 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221122133825 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.03D-07 Max=5.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-08 NDo= 69 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 -0.000184398 -0.000097987 -0.000074531 2 1 -0.000027260 -0.000005814 -0.000010680 3 6 -0.000243261 -0.000148303 0.000079327 4 1 -0.000043100 0.000021674 0.000017114 5 6 0.000061152 0.000068456 -0.000171748 6 6 -0.000061570 -0.000497806 0.000052312 7 1 0.000005562 0.000023954 -0.000030686 8 1 0.000013275 -0.000085871 -0.000009589 9 6 -0.000298394 0.000002683 -0.000104844 10 8 -0.000822374 0.000970867 -0.000343280 11 8 -0.000235581 -0.000398680 -0.000011311 12 6 -0.000554194 0.000435410 -0.000338890 13 1 -0.000026372 0.000039541 -0.000012262 14 1 -0.000039802 0.000088258 -0.000010350 15 1 -0.000088996 0.000036262 -0.000075436 16 6 0.000408919 -0.000004249 0.000068967 17 8 0.001246904 0.000003545 0.000351423 18 8 0.000162138 -0.000111588 0.000072556 19 6 0.000559014 -0.000265928 0.000424755 20 1 0.000050235 -0.000017964 0.000037532 21 1 0.000070478 0.000000163 0.000042032 22 1 0.000047623 -0.000056622 0.000047591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246904 RMS 0.000291494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008672924 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.36408 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574534 1.978844 0.053836 2 1 0 1.815667 3.041677 -0.033312 3 6 0 0.329006 1.532064 -0.595261 4 1 0 0.305709 1.614934 -1.689530 5 6 0 2.364267 1.111028 0.695163 6 6 0 -0.669211 0.988311 0.110266 7 1 0 3.305087 1.380727 1.176713 8 1 0 -0.670138 0.942914 1.207290 9 6 0 -1.815996 0.321100 -0.534922 10 8 0 -1.930899 -0.086182 -1.668927 11 8 0 -2.800704 0.143288 0.411851 12 6 0 -3.953519 -0.650915 0.025793 13 1 0 -4.753024 -0.257932 0.662449 14 1 0 -4.181157 -0.525594 -1.039241 15 1 0 -3.724596 -1.695528 0.258254 16 6 0 1.991548 -0.325321 0.808742 17 8 0 1.566722 -0.924827 1.766358 18 8 0 2.188930 -0.922263 -0.415456 19 6 0 1.731747 -2.292845 -0.574693 20 1 0 2.428401 -2.707774 -1.310371 21 1 0 1.769853 -2.837559 0.375453 22 1 0 0.709356 -2.246651 -0.964918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093323 0.000000 3 C 1.473865 2.192003 0.000000 4 H 2.186704 2.656808 1.097650 0.000000 5 C 1.337193 2.135192 2.446375 3.190352 0.000000 6 C 2.453311 3.226693 1.337862 2.140652 3.091788 7 H 2.147885 2.537969 3.466965 4.155294 1.090766 8 H 2.728032 3.481828 2.143497 3.129770 3.081906 9 C 3.819744 4.565318 2.463963 2.740212 4.428509 10 O 4.418179 5.147378 2.979706 2.810096 5.046849 11 O 4.758167 5.468977 3.569042 4.028815 5.262481 12 C 6.121747 6.849981 4.846764 5.120296 6.592944 13 H 6.738811 7.383712 5.532897 5.884744 7.247824 14 H 6.371421 7.049767 4.977213 5.013652 6.966295 15 H 6.451634 7.295248 5.251431 5.567440 6.718772 16 C 2.460277 3.475150 2.860970 3.584411 1.488260 17 O 3.371068 4.362790 3.625672 4.470313 2.434798 18 O 3.002356 3.999773 3.084699 3.406928 2.323465 19 C 4.320543 5.362580 4.074069 4.306644 3.687678 20 H 4.955254 5.921361 4.784879 4.830672 4.313876 21 H 4.831079 5.893608 4.702333 5.121774 4.005856 22 H 4.431839 5.482538 3.815756 3.949662 4.094949 6 7 8 9 10 6 C 0.000000 7 H 4.133563 0.000000 8 H 1.097964 3.999378 0.000000 9 C 1.475315 5.502544 2.175993 0.000000 10 O 2.431443 6.137184 3.304721 1.210392 0.000000 11 O 2.312635 6.276699 2.410692 1.377551 2.266904 12 C 3.671631 7.624928 3.836250 2.414170 2.698516 13 H 4.305294 8.239103 4.290553 3.224144 3.664588 14 H 3.993374 8.036688 4.419352 2.562267 2.377656 15 H 4.069431 7.728088 4.146295 2.887675 3.085671 16 C 3.048464 2.184351 2.975202 4.089093 4.645601 17 O 3.376704 2.947061 2.967246 4.276798 4.973716 18 O 3.477880 3.014062 3.779743 4.195195 4.386709 19 C 4.123076 4.363250 4.406206 4.406901 4.413806 20 H 5.027371 4.865183 5.409906 5.271652 5.099491 21 H 4.544958 4.559923 4.575749 4.864589 5.044316 22 H 3.677152 4.947956 4.098148 3.627071 3.483418 11 12 13 14 15 11 O 0.000000 12 C 1.452164 0.000000 13 H 2.008813 1.094977 0.000000 14 H 2.111569 1.096277 1.815055 0.000000 15 H 2.063592 1.094376 1.813207 1.805737 0.000000 16 C 4.831437 6.005234 6.746494 6.446505 5.903795 17 O 4.695739 5.794622 6.450004 6.408501 5.555754 18 O 5.168780 6.164252 7.056482 6.412836 6.001801 19 C 5.239382 5.948005 6.908231 6.188814 5.551781 20 H 6.199850 6.837025 7.840065 6.965751 6.429977 21 H 5.456809 6.136828 7.020311 6.539194 5.613104 22 H 4.464059 5.026956 6.036632 5.185044 4.632475 16 17 18 19 20 16 C 0.000000 17 O 1.207026 0.000000 18 O 1.376212 2.268802 0.000000 19 C 2.419202 2.716474 1.453571 0.000000 20 H 3.218317 3.658914 2.011534 1.094858 0.000000 21 H 2.558950 2.373694 2.114124 1.095876 1.814534 22 H 2.912283 3.153120 2.060352 1.095305 1.813033 21 22 21 H 0.000000 22 H 1.808431 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4054943 0.5433412 0.4827029 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4203103272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000065 0.000037 -0.000006 Rot= 1.000000 0.000028 0.000032 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221238683604 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.01D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-08 NDo= 69 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 -0.000181718 -0.000099265 -0.000072893 2 1 -0.000026775 -0.000006000 -0.000010352 3 6 -0.000235974 -0.000148980 0.000072203 4 1 -0.000041375 0.000019988 0.000016208 5 6 0.000054325 0.000064336 -0.000163421 6 6 -0.000065088 -0.000480467 0.000042636 7 1 0.000004642 0.000023283 -0.000029186 8 1 0.000012005 -0.000082502 -0.000010136 9 6 -0.000294793 0.000006931 -0.000107082 10 8 -0.000808099 0.000958906 -0.000331301 11 8 -0.000230116 -0.000390176 -0.000015406 12 6 -0.000537035 0.000424268 -0.000322095 13 1 -0.000024771 0.000037325 -0.000010334 14 1 -0.000039135 0.000086617 -0.000008179 15 1 -0.000085996 0.000036282 -0.000073953 16 6 0.000397008 -0.000006221 0.000069257 17 8 0.001214721 0.000001087 0.000339845 18 8 0.000161993 -0.000111711 0.000075067 19 6 0.000557883 -0.000260968 0.000415100 20 1 0.000049647 -0.000016834 0.000035871 21 1 0.000070961 -0.000000009 0.000040486 22 1 0.000047690 -0.000055889 0.000047665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214721 RMS 0.000285117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008865039 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.54128 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572304 1.977670 0.052940 2 1 0 1.811816 3.040935 -0.034803 3 6 0 0.326241 1.530279 -0.594450 4 1 0 0.299971 1.617871 -1.688352 5 6 0 2.364926 1.111793 0.693225 6 6 0 -0.670022 0.982594 0.110801 7 1 0 3.306081 1.384149 1.172799 8 1 0 -0.668391 0.931188 1.207503 9 6 0 -1.819523 0.321367 -0.535836 10 8 0 -1.938244 -0.077661 -1.672376 11 8 0 -2.802676 0.139892 0.411865 12 6 0 -3.960044 -0.645801 0.021964 13 1 0 -4.757053 -0.252292 0.661417 14 1 0 -4.187749 -0.513109 -1.042181 15 1 0 -3.736494 -1.692937 0.248173 16 6 0 1.996378 -0.325298 0.809412 17 8 0 1.577565 -0.924948 1.769609 18 8 0 2.190454 -0.923207 -0.414814 19 6 0 1.738535 -2.296036 -0.569721 20 1 0 2.435631 -2.710251 -1.305382 21 1 0 1.780209 -2.838156 0.381788 22 1 0 0.715385 -2.254795 -0.958418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093434 0.000000 3 C 1.473752 2.191396 0.000000 4 H 2.186409 2.654244 1.097717 0.000000 5 C 1.337145 2.134841 2.447340 3.192501 0.000000 6 C 2.453885 3.227613 1.337863 2.140423 3.093028 7 H 2.147634 2.536941 3.467559 4.156622 1.090844 8 H 2.729259 3.485080 2.143650 3.129733 3.081901 9 C 3.820273 4.564395 2.463576 2.738880 4.432266 10 O 4.418716 5.144923 2.979143 2.807969 5.052538 11 O 4.758855 5.468921 3.568749 4.027623 5.265726 12 C 6.122943 6.849059 4.846393 5.118311 6.598861 13 H 6.738229 7.381064 5.531242 5.881531 7.251505 14 H 6.370359 7.045624 4.975139 5.009814 6.970616 15 H 6.457151 7.298860 5.254041 5.568179 6.729926 16 C 2.460843 3.475383 2.864149 3.590616 1.488139 17 O 3.372264 4.363370 3.630803 4.478355 2.434512 18 O 3.002664 4.000274 3.086609 3.413634 2.323664 19 C 4.322025 5.364211 4.078710 4.317345 3.687912 20 H 4.956508 5.922808 4.789264 4.841523 4.313635 21 H 4.831516 5.893917 4.706410 5.131545 4.005120 22 H 4.435190 5.486345 3.822394 3.962690 4.096684 6 7 8 9 10 6 C 0.000000 7 H 4.135031 0.000000 8 H 1.097907 4.000351 0.000000 9 C 1.475369 5.506429 2.176285 0.000000 10 O 2.431511 6.142870 3.305148 1.210388 0.000000 11 O 2.312790 6.280454 2.411298 1.377556 2.266855 12 C 3.672030 7.631624 3.837626 2.414204 2.698377 13 H 4.304874 8.243396 4.291385 3.223598 3.663709 14 H 3.992605 8.041344 4.419610 2.561490 2.376348 15 H 4.071926 7.740882 4.149650 2.889095 3.087284 16 C 3.050955 2.183937 2.972916 4.097434 4.658524 17 O 3.382604 2.945484 2.967410 4.290523 4.992602 18 O 3.477165 3.014802 3.774081 4.200420 4.398017 19 C 4.124763 4.363180 4.400772 4.417208 4.433479 20 H 5.028694 4.864481 5.404593 5.281027 5.118202 21 H 4.546999 4.558711 4.570055 4.876751 5.066243 22 H 3.680119 4.949314 4.093475 3.638811 3.505909 11 12 13 14 15 11 O 0.000000 12 C 1.452183 0.000000 13 H 2.008898 1.094977 0.000000 14 H 2.111655 1.096294 1.815042 0.000000 15 H 2.063510 1.094367 1.813221 1.805724 0.000000 16 C 4.837909 6.016789 6.755446 6.458103 5.920409 17 O 4.707851 5.813544 6.465906 6.427645 5.580663 18 O 5.171549 6.172224 7.062312 6.422090 6.013380 19 C 5.245937 5.962144 6.919917 6.206681 5.568538 20 H 6.205813 6.850434 7.851405 6.983256 6.445431 21 H 5.465575 6.155193 7.035672 6.561254 5.635902 22 H 4.470901 5.040798 6.048261 5.203961 4.646587 16 17 18 19 20 16 C 0.000000 17 O 1.207047 0.000000 18 O 1.376187 2.268775 0.000000 19 C 2.419152 2.716295 1.453577 0.000000 20 H 3.217654 3.657753 2.011653 1.094858 0.000000 21 H 2.558134 2.372231 2.114215 1.095902 1.814519 22 H 2.913610 3.154993 2.060208 1.095273 1.813027 21 22 21 H 0.000000 22 H 1.808400 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4062655 0.5415518 0.4813766 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2577658821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000060 0.000035 -0.000003 Rot= 1.000000 0.000029 0.000031 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221352598054 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.20D-08 NDo= 69 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 -0.000178858 -0.000100469 -0.000071385 2 1 -0.000026274 -0.000006181 -0.000010048 3 6 -0.000228683 -0.000149582 0.000065242 4 1 -0.000039659 0.000018314 0.000015280 5 6 0.000047905 0.000060268 -0.000155389 6 6 -0.000068578 -0.000463032 0.000033542 7 1 0.000003772 0.000022609 -0.000027738 8 1 0.000010747 -0.000079132 -0.000010588 9 6 -0.000291164 0.000011196 -0.000109040 10 8 -0.000793588 0.000946694 -0.000319249 11 8 -0.000224857 -0.000381580 -0.000019386 12 6 -0.000520094 0.000412738 -0.000305927 13 1 -0.000023222 0.000035067 -0.000008530 14 1 -0.000038440 0.000084925 -0.000006057 15 1 -0.000083020 0.000036261 -0.000072489 16 6 0.000385304 -0.000008125 0.000069478 17 8 0.001182654 -0.000001158 0.000328514 18 8 0.000161895 -0.000111887 0.000077428 19 6 0.000556101 -0.000255925 0.000405454 20 1 0.000048978 -0.000015745 0.000034230 21 1 0.000071358 -0.000000148 0.000038934 22 1 0.000047723 -0.000055108 0.000047726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182654 RMS 0.000278761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009071131 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.71847 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570058 1.976452 0.052042 2 1 0 1.807950 3.040146 -0.036286 3 6 0 0.323497 1.528444 -0.593704 4 1 0 0.294340 1.620626 -1.687223 5 6 0 2.365523 1.112527 0.691339 6 6 0 -0.670891 0.976962 0.111238 7 1 0 3.306967 1.387553 1.168998 8 1 0 -0.666781 0.919681 1.207586 9 6 0 -1.823085 0.321692 -0.536792 10 8 0 -1.945628 -0.069052 -1.675797 11 8 0 -2.804649 0.136494 0.411846 12 6 0 -3.966509 -0.640711 0.018242 13 1 0 -4.760959 -0.246833 0.660646 14 1 0 -4.194401 -0.500567 -1.044924 15 1 0 -3.748233 -1.690309 0.238055 16 6 0 2.001175 -0.325299 0.810101 17 8 0 1.588367 -0.925091 1.772831 18 8 0 2.192013 -0.924173 -0.414136 19 6 0 1.745459 -2.299239 -0.564752 20 1 0 2.442934 -2.712626 -1.300519 21 1 0 1.790866 -2.838806 0.388066 22 1 0 0.721516 -2.263018 -0.951769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093545 0.000000 3 C 1.473639 2.190790 0.000000 4 H 2.186118 2.651725 1.097785 0.000000 5 C 1.337098 2.134489 2.448303 3.194608 0.000000 6 C 2.454452 3.228490 1.337865 2.140195 3.094301 7 H 2.147381 2.535907 3.468149 4.157913 1.090924 8 H 2.730475 3.488250 2.143802 3.129695 3.081975 9 C 3.820781 4.563432 2.463189 2.737555 4.436007 10 O 4.419226 5.142418 2.978565 2.805815 5.058209 11 O 4.759513 5.468829 3.568466 4.026471 5.268912 12 C 6.124072 6.848070 4.846015 5.116355 6.604660 13 H 6.737594 7.378382 5.529620 5.878430 7.255036 14 H 6.369296 7.041464 4.973116 5.006076 6.974903 15 H 6.462504 7.302304 5.256537 5.568786 6.740873 16 C 2.461417 3.475619 2.867339 3.596740 1.488017 17 O 3.373486 4.363970 3.635962 4.486330 2.434232 18 O 3.002961 4.000763 3.088515 3.420221 2.323860 19 C 4.323509 5.365838 4.083377 4.327936 3.688141 20 H 4.957700 5.924177 4.793566 4.852120 4.313384 21 H 4.832016 5.894272 4.710617 5.141298 4.004402 22 H 4.438554 5.490173 3.829075 3.975684 4.098398 6 7 8 9 10 6 C 0.000000 7 H 4.136519 0.000000 8 H 1.097850 4.001383 0.000000 9 C 1.475423 5.510282 2.176575 0.000000 10 O 2.431583 6.148521 3.305592 1.210385 0.000000 11 O 2.312937 6.284129 2.411859 1.377563 2.266808 12 C 3.672413 7.638164 3.838954 2.414239 2.698245 13 H 4.304438 8.247489 4.292108 3.223071 3.662877 14 H 3.991857 8.045928 4.419842 2.560751 2.375118 15 H 4.074365 7.753434 4.152997 2.890455 3.088801 16 C 3.053560 2.183520 2.970852 4.105811 4.671468 17 O 3.388649 2.943896 2.967891 4.304281 5.011483 18 O 3.476571 3.015546 3.768618 4.205738 4.409432 19 C 4.126645 4.363099 4.395626 4.427704 4.453345 20 H 5.030111 4.863798 5.399497 5.290489 5.137002 21 H 4.549391 4.557470 4.564851 4.889248 5.088463 22 H 3.683239 4.950644 4.088979 3.650743 3.528649 11 12 13 14 15 11 O 0.000000 12 C 1.452202 0.000000 13 H 2.008978 1.094976 0.000000 14 H 2.111737 1.096311 1.815031 0.000000 15 H 2.063434 1.094357 1.813234 1.805709 0.000000 16 C 4.844358 6.028249 6.764241 6.469699 5.936850 17 O 4.719940 5.832333 6.481585 6.446733 5.605391 18 O 5.174349 6.180186 7.068081 6.431455 6.024852 19 C 5.252620 5.976385 6.931627 6.224767 5.585333 20 H 6.211827 6.863886 7.862721 7.000910 6.460874 21 H 5.474644 6.173796 7.051172 6.583634 5.658901 22 H 4.477828 5.054739 6.059903 5.223136 4.660723 16 17 18 19 20 16 C 0.000000 17 O 1.207067 0.000000 18 O 1.376164 2.268748 0.000000 19 C 2.419101 2.716110 1.453582 0.000000 20 H 3.217017 3.656644 2.011765 1.094857 0.000000 21 H 2.557355 2.370841 2.114301 1.095927 1.814506 22 H 2.914870 3.156727 2.060076 1.095241 1.813023 21 22 21 H 0.000000 22 H 1.808368 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4070361 0.5397666 0.4800503 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0949258024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000054 0.000034 0.000001 Rot= 1.000000 0.000029 0.000030 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221463889608 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.19D-08 NDo= 69 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 -0.000175819 -0.000101596 -0.000069997 2 1 -0.000025759 -0.000006356 -0.000009767 3 6 -0.000221398 -0.000150095 0.000058448 4 1 -0.000037957 0.000016659 0.000014333 5 6 0.000041879 0.000056266 -0.000147656 6 6 -0.000072026 -0.000445542 0.000025018 7 1 0.000002953 0.000021937 -0.000026341 8 1 0.000009506 -0.000075771 -0.000010951 9 6 -0.000287491 0.000015474 -0.000110699 10 8 -0.000778851 0.000934217 -0.000307150 11 8 -0.000219784 -0.000372901 -0.000023248 12 6 -0.000503375 0.000400852 -0.000290382 13 1 -0.000021721 0.000032773 -0.000006850 14 1 -0.000037718 0.000083188 -0.000003982 15 1 -0.000080073 0.000036204 -0.000071046 16 6 0.000373787 -0.000009966 0.000069625 17 8 0.001150722 -0.000003195 0.000317427 18 8 0.000161814 -0.000112100 0.000079627 19 6 0.000553689 -0.000250817 0.000395830 20 1 0.000048229 -0.000014695 0.000032611 21 1 0.000071670 -0.000000254 0.000037376 22 1 0.000047723 -0.000054282 0.000047775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150722 RMS 0.000272429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009292660 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.89567 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567798 1.975190 0.051139 2 1 0 1.804070 3.039312 -0.037762 3 6 0 0.320776 1.526556 -0.593023 4 1 0 0.288822 1.623193 -1.686148 5 6 0 2.366059 1.113229 0.689503 6 6 0 -0.671818 0.971419 0.111581 7 1 0 3.307746 1.390937 1.165311 8 1 0 -0.665311 0.908403 1.207544 9 6 0 -1.826681 0.322077 -0.537786 10 8 0 -1.953048 -0.060353 -1.679189 11 8 0 -2.806624 0.133094 0.411792 12 6 0 -3.972915 -0.635650 0.014628 13 1 0 -4.764746 -0.241569 0.660133 14 1 0 -4.201110 -0.487971 -1.047469 15 1 0 -3.759809 -1.687648 0.227896 16 6 0 2.005941 -0.325324 0.810809 17 8 0 1.599126 -0.925256 1.776025 18 8 0 2.193608 -0.925162 -0.413422 19 6 0 1.752516 -2.302454 -0.559786 20 1 0 2.450304 -2.714900 -1.295785 21 1 0 1.801823 -2.839508 0.394285 22 1 0 0.727747 -2.271316 -0.944966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093656 0.000000 3 C 1.473527 2.190185 0.000000 4 H 2.185829 2.649254 1.097853 0.000000 5 C 1.337051 2.134137 2.449264 3.196669 0.000000 6 C 2.455013 3.229320 1.337866 2.139969 3.095610 7 H 2.147126 2.534870 3.468735 4.159166 1.091004 8 H 2.731682 3.491333 2.143951 3.129657 3.082130 9 C 3.821270 4.562428 2.462802 2.736237 4.439733 10 O 4.419709 5.139859 2.977971 2.803633 5.063861 11 O 4.760142 5.468702 3.568195 4.025361 5.272043 12 C 6.125138 6.847017 4.845632 5.114432 6.610342 13 H 6.736914 7.375675 5.528037 5.875451 7.258424 14 H 6.368234 7.037288 4.971146 5.002441 6.979157 15 H 6.467691 7.305579 5.258915 5.569259 6.751612 16 C 2.461998 3.475860 2.870538 3.602778 1.487897 17 O 3.374730 4.364587 3.641147 4.494233 2.433955 18 O 3.003248 4.001239 3.090417 3.426682 2.324052 19 C 4.324996 5.367460 4.088068 4.338409 3.688367 20 H 4.958827 5.925470 4.797782 4.862451 4.313124 21 H 4.832580 5.894675 4.714954 5.151026 4.003704 22 H 4.441928 5.494021 3.835795 3.988635 4.100085 6 7 8 9 10 6 C 0.000000 7 H 4.138028 0.000000 8 H 1.097792 4.002475 0.000000 9 C 1.475477 5.514104 2.176864 0.000000 10 O 2.431659 6.154136 3.306053 1.210382 0.000000 11 O 2.313074 6.287725 2.412373 1.377570 2.266763 12 C 3.672780 7.644551 3.840233 2.414274 2.698118 13 H 4.303987 8.251389 4.292722 3.222566 3.662091 14 H 3.991130 8.050442 4.420047 2.560052 2.373965 15 H 4.076746 7.765744 4.156334 2.891755 3.090218 16 C 3.056282 2.183099 2.969018 4.114223 4.684431 17 O 3.394840 2.942296 2.968695 4.318069 5.030359 18 O 3.476106 3.016291 3.763364 4.211152 4.420953 19 C 4.128726 4.363008 4.390780 4.438390 4.473398 20 H 5.031627 4.863136 5.394630 5.300037 5.155882 21 H 4.552141 4.556199 4.560151 4.902083 5.110974 22 H 3.686517 4.951945 4.084669 3.662866 3.551634 11 12 13 14 15 11 O 0.000000 12 C 1.452219 0.000000 13 H 2.009051 1.094976 0.000000 14 H 2.111814 1.096327 1.815021 0.000000 15 H 2.063366 1.094348 1.813248 1.805694 0.000000 16 C 4.850788 6.039613 6.772881 6.481291 5.953116 17 O 4.732005 5.850986 6.497039 6.465762 5.629932 18 O 5.177181 6.188138 7.073790 6.440930 6.036212 19 C 5.259431 5.990722 6.943353 6.243064 5.602157 20 H 6.217891 6.877368 7.874003 7.018702 6.476292 21 H 5.484018 6.192635 7.066809 6.606330 5.682097 22 H 4.484836 5.068772 6.071548 5.242563 4.674873 16 17 18 19 20 16 C 0.000000 17 O 1.207087 0.000000 18 O 1.376141 2.268719 0.000000 19 C 2.419049 2.715919 1.453588 0.000000 20 H 3.216406 3.655591 2.011869 1.094858 0.000000 21 H 2.556614 2.369526 2.114381 1.095952 1.814494 22 H 2.916060 3.158318 2.059956 1.095210 1.813020 21 22 21 H 0.000000 22 H 1.808334 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4078064 0.5379859 0.4787241 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9317860158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000048 0.000032 0.000004 Rot= 1.000000 0.000029 0.000029 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221572571627 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.95D-07 Max=5.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.19D-08 NDo= 69 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 -0.000172613 -0.000102635 -0.000068727 2 1 -0.000025229 -0.000006522 -0.000009507 3 6 -0.000214134 -0.000150495 0.000051834 4 1 -0.000036270 0.000015027 0.000013374 5 6 0.000036226 0.000052327 -0.000140216 6 6 -0.000075402 -0.000428030 0.000017061 7 1 0.000002182 0.000021265 -0.000024996 8 1 0.000008287 -0.000072427 -0.000011227 9 6 -0.000283778 0.000019741 -0.000112071 10 8 -0.000763894 0.000921470 -0.000295022 11 8 -0.000214872 -0.000364147 -0.000026983 12 6 -0.000486887 0.000388650 -0.000275461 13 1 -0.000020268 0.000030449 -0.000005292 14 1 -0.000036974 0.000081406 -0.000001954 15 1 -0.000077155 0.000036115 -0.000069625 16 6 0.000362462 -0.000011734 0.000069696 17 8 0.001118938 -0.000005036 0.000306578 18 8 0.000161721 -0.000112344 0.000081655 19 6 0.000550662 -0.000245653 0.000386242 20 1 0.000047403 -0.000013687 0.000031019 21 1 0.000071901 -0.000000327 0.000035811 22 1 0.000047693 -0.000053414 0.000047811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118938 RMS 0.000266121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009531686 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.07287 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565526 1.973883 0.050229 2 1 0 1.800179 3.038431 -0.039234 3 6 0 0.318078 1.524615 -0.592410 4 1 0 0.283420 1.625565 -1.685131 5 6 0 2.366536 1.113899 0.687716 6 6 0 -0.672806 0.965971 0.111832 7 1 0 3.308422 1.394300 1.161734 8 1 0 -0.663986 0.897365 1.207385 9 6 0 -1.830314 0.322525 -0.538817 10 8 0 -1.960504 -0.051565 -1.682549 11 8 0 -2.808603 0.129693 0.411704 12 6 0 -3.979259 -0.630625 0.011117 13 1 0 -4.768415 -0.236514 0.659873 14 1 0 -4.207877 -0.475325 -1.049817 15 1 0 -3.771217 -1.684960 0.217693 16 6 0 2.010675 -0.325374 0.811535 17 8 0 1.609840 -0.925441 1.779190 18 8 0 2.195242 -0.926175 -0.412671 19 6 0 1.759704 -2.305680 -0.554824 20 1 0 2.457732 -2.717074 -1.291184 21 1 0 1.813082 -2.840260 0.400444 22 1 0 0.734076 -2.279686 -0.938005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093767 0.000000 3 C 1.473416 2.189581 0.000000 4 H 2.185542 2.646832 1.097921 0.000000 5 C 1.337004 2.133785 2.450223 3.198683 0.000000 6 C 2.455568 3.230103 1.337868 2.139745 3.096954 7 H 2.146869 2.533828 3.469317 4.160379 1.091085 8 H 2.732878 3.494329 2.144097 3.129617 3.082370 9 C 3.821739 4.561382 2.462413 2.734926 4.443446 10 O 4.420164 5.137246 2.977362 2.801423 5.069491 11 O 4.760746 5.468544 3.567938 4.024295 5.275121 12 C 6.126143 6.845905 4.845246 5.112542 6.615910 13 H 6.736195 7.372953 5.526499 5.872599 7.261674 14 H 6.367174 7.033100 4.969230 4.998911 6.983377 15 H 6.472712 7.308686 5.261175 5.569596 6.762141 16 C 2.462586 3.476104 2.873745 3.608727 1.487776 17 O 3.375996 4.365223 3.646356 4.502060 2.433683 18 O 3.003524 4.001703 3.092317 3.433015 2.324241 19 C 4.326483 5.369077 4.092781 4.348758 3.688587 20 H 4.959889 5.926684 4.801909 4.872508 4.312855 21 H 4.833209 5.895124 4.719421 5.160725 4.003025 22 H 4.445308 5.497884 3.842551 4.001534 4.101745 6 7 8 9 10 6 C 0.000000 7 H 4.139558 0.000000 8 H 1.097734 4.003630 0.000000 9 C 1.475531 5.517897 2.177150 0.000000 10 O 2.431738 6.159712 3.306531 1.210378 0.000000 11 O 2.313203 6.291245 2.412842 1.377578 2.266720 12 C 3.673131 7.650787 3.841464 2.414309 2.697997 13 H 4.303525 8.255102 4.293226 3.222083 3.661353 14 H 3.990424 8.054887 4.420226 2.559392 2.372890 15 H 4.079068 7.777811 4.159660 2.892993 3.091533 16 C 3.059122 2.182674 2.967423 4.122672 4.697413 17 O 3.401176 2.940685 2.969826 4.331886 5.049224 18 O 3.475777 3.017039 3.758332 4.216665 4.432580 19 C 4.131010 4.362906 4.386246 4.449264 4.493634 20 H 5.033244 4.862497 5.390003 5.309666 5.174835 21 H 4.555254 4.554899 4.555970 4.915258 5.133774 22 H 3.689955 4.953214 4.080554 3.675180 3.574861 11 12 13 14 15 11 O 0.000000 12 C 1.452236 0.000000 13 H 2.009119 1.094976 0.000000 14 H 2.111885 1.096342 1.815013 0.000000 15 H 2.063306 1.094339 1.813262 1.805677 0.000000 16 C 4.857200 6.050881 6.781368 6.492881 5.969204 17 O 4.744045 5.869500 6.512267 6.484729 5.654283 18 O 5.180049 6.196080 7.079442 6.450515 6.047458 19 C 5.266369 6.005148 6.955090 6.261569 5.619001 20 H 6.224001 6.890872 7.885239 7.036621 6.491669 21 H 5.493698 6.211705 7.082577 6.629338 5.705481 22 H 4.491925 5.082889 6.083187 5.262235 4.689030 16 17 18 19 20 16 C 0.000000 17 O 1.207106 0.000000 18 O 1.376120 2.268689 0.000000 19 C 2.418995 2.715722 1.453593 0.000000 20 H 3.215823 3.654596 2.011966 1.094858 0.000000 21 H 2.555912 2.368287 2.114455 1.095975 1.814484 22 H 2.917178 3.159761 2.059848 1.095179 1.813018 21 22 21 H 0.000000 22 H 1.808298 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4085767 0.5362095 0.4773978 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7683447054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000043 0.000031 0.000007 Rot= 1.000000 0.000029 0.000029 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221678658388 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=5.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.18D-08 NDo= 69 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 -0.000169252 -0.000103569 -0.000067563 2 1 -0.000024686 -0.000006681 -0.000009267 3 6 -0.000206903 -0.000150769 0.000045407 4 1 -0.000034602 0.000013422 0.000012406 5 6 0.000030941 0.000048451 -0.000133072 6 6 -0.000078683 -0.000410532 0.000009662 7 1 0.000001458 0.000020593 -0.000023702 8 1 0.000007093 -0.000069105 -0.000011421 9 6 -0.000280011 0.000023979 -0.000113159 10 8 -0.000748732 0.000908446 -0.000282883 11 8 -0.000210105 -0.000355327 -0.000030586 12 6 -0.000470637 0.000376168 -0.000261157 13 1 -0.000018858 0.000028099 -0.000003856 14 1 -0.000036206 0.000079581 0.000000031 15 1 -0.000074271 0.000035999 -0.000068228 16 6 0.000351316 -0.000013426 0.000069686 17 8 0.001087318 -0.000006686 0.000295964 18 8 0.000161590 -0.000112604 0.000083504 19 6 0.000547040 -0.000240446 0.000376698 20 1 0.000046502 -0.000012719 0.000029456 21 1 0.000072051 -0.000000365 0.000034242 22 1 0.000047637 -0.000052511 0.000047837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087318 RMS 0.000259838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009791054 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.25006 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563244 1.972531 0.049312 2 1 0 1.796279 3.037502 -0.040706 3 6 0 0.315404 1.522621 -0.591864 4 1 0 0.278138 1.627736 -1.684175 5 6 0 2.366956 1.114536 0.685978 6 6 0 -0.673857 0.960624 0.111994 7 1 0 3.308996 1.397641 1.158266 8 1 0 -0.662809 0.886578 1.207113 9 6 0 -1.833983 0.323038 -0.539884 10 8 0 -1.967995 -0.042686 -1.685874 11 8 0 -2.810586 0.126293 0.411580 12 6 0 -3.985541 -0.625641 0.007709 13 1 0 -4.771968 -0.231682 0.659862 14 1 0 -4.214698 -0.462634 -1.051967 15 1 0 -3.782451 -1.682249 0.207440 16 6 0 2.015377 -0.325450 0.812280 17 8 0 1.620506 -0.925645 1.782328 18 8 0 2.196915 -0.927214 -0.411883 19 6 0 1.767021 -2.308917 -0.549866 20 1 0 2.465210 -2.719150 -1.286722 21 1 0 1.824645 -2.841061 0.406540 22 1 0 0.740500 -2.288124 -0.930880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093879 0.000000 3 C 1.473306 2.188979 0.000000 4 H 2.185259 2.644462 1.097990 0.000000 5 C 1.336956 2.133433 2.451179 3.200650 0.000000 6 C 2.456116 3.230837 1.337869 2.139522 3.098337 7 H 2.146609 2.532784 3.469895 4.161552 1.091166 8 H 2.734064 3.497233 2.144241 3.129575 3.082698 9 C 3.822189 4.560295 2.462025 2.733623 4.447145 10 O 4.420590 5.134578 2.976736 2.799183 5.075100 11 O 4.761325 5.468355 3.567695 4.023275 5.278150 12 C 6.127091 6.844735 4.844858 5.110689 6.621366 13 H 6.735445 7.370225 5.525011 5.869882 7.264793 14 H 6.366118 7.028901 4.967369 4.995489 6.987567 15 H 6.477566 7.311624 5.263315 5.569793 6.772459 16 C 2.463181 3.476353 2.876959 3.614585 1.487656 17 O 3.377284 4.365877 3.651586 4.509806 2.433416 18 O 3.003791 4.002156 3.094215 3.439216 2.324426 19 C 4.327971 5.370688 4.097516 4.358975 3.688802 20 H 4.960887 5.927821 4.805946 4.882282 4.312580 21 H 4.833902 5.895620 4.724017 5.170389 4.002367 22 H 4.448693 5.501760 3.849339 4.014373 4.103375 6 7 8 9 10 6 C 0.000000 7 H 4.141110 0.000000 8 H 1.097675 4.004848 0.000000 9 C 1.475585 5.521659 2.177435 0.000000 10 O 2.431821 6.165250 3.307025 1.210375 0.000000 11 O 2.313325 6.294693 2.413266 1.377587 2.266678 12 C 3.673468 7.656875 3.842645 2.414343 2.697879 13 H 4.303053 8.258637 4.293620 3.221623 3.660664 14 H 3.989740 8.059264 4.420377 2.558772 2.371892 15 H 4.081328 7.789635 4.162977 2.894166 3.092742 16 C 3.062085 2.182246 2.966072 4.131157 4.710412 17 O 3.407657 2.939066 2.971288 4.345731 5.068075 18 O 3.475588 3.017788 3.753533 4.222280 4.444313 19 C 4.133502 4.362794 4.382036 4.460327 4.514051 20 H 5.034966 4.861883 5.385628 5.319374 5.193851 21 H 4.558736 4.553568 4.552322 4.928773 5.156861 22 H 3.693556 4.954449 4.076643 3.687683 3.598326 11 12 13 14 15 11 O 0.000000 12 C 1.452252 0.000000 13 H 2.009180 1.094977 0.000000 14 H 2.111951 1.096356 1.815006 0.000000 15 H 2.063254 1.094330 1.813277 1.805659 0.000000 16 C 4.863595 6.062051 6.789703 6.504466 5.985110 17 O 4.756060 5.887873 6.527269 6.503631 5.678438 18 O 5.182957 6.204012 7.085035 6.460211 6.058585 19 C 5.273435 6.019658 6.966830 6.280274 5.635855 20 H 6.230153 6.904384 7.896418 7.054655 6.506992 21 H 5.503689 6.231005 7.098474 6.652656 5.729049 22 H 4.499092 5.097084 6.094810 5.282146 4.703184 16 17 18 19 20 16 C 0.000000 17 O 1.207125 0.000000 18 O 1.376101 2.268659 0.000000 19 C 2.418939 2.715518 1.453599 0.000000 20 H 3.215270 3.653663 2.012053 1.094858 0.000000 21 H 2.555251 2.367126 2.114524 1.095998 1.814476 22 H 2.918221 3.161054 2.059752 1.095149 1.813017 21 22 21 H 0.000000 22 H 1.808260 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4093471 0.5344375 0.4760715 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6046025129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000037 0.000029 0.000010 Rot= 1.000000 0.000029 0.000028 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221782165100 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.91D-07 Max=4.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.17D-08 NDo= 69 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 -0.000165741 -0.000104402 -0.000066497 2 1 -0.000024130 -0.000006830 -0.000009046 3 6 -0.000199715 -0.000150905 0.000039178 4 1 -0.000032958 0.000011852 0.000011435 5 6 0.000026006 0.000044654 -0.000126225 6 6 -0.000081857 -0.000393082 0.000002809 7 1 0.000000781 0.000019921 -0.000022459 8 1 0.000005927 -0.000065813 -0.000011538 9 6 -0.000276184 0.000028177 -0.000113966 10 8 -0.000733369 0.000895139 -0.000270750 11 8 -0.000205463 -0.000346451 -0.000034045 12 6 -0.000454633 0.000363440 -0.000247468 13 1 -0.000017490 0.000025729 -0.000002542 14 1 -0.000035417 0.000077721 0.000001973 15 1 -0.000071424 0.000035860 -0.000066857 16 6 0.000340348 -0.000015049 0.000069591 17 8 0.001055876 -0.000008151 0.000285579 18 8 0.000161402 -0.000112868 0.000085175 19 6 0.000542836 -0.000235210 0.000367212 20 1 0.000045528 -0.000011791 0.000027925 21 1 0.000072122 -0.000000369 0.000032665 22 1 0.000047555 -0.000051574 0.000047853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055876 RMS 0.000253582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010073318 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.42726 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560952 1.971132 0.048386 2 1 0 1.792372 3.036524 -0.042180 3 6 0 0.312756 1.520572 -0.591386 4 1 0 0.272979 1.629702 -1.683285 5 6 0 2.367321 1.115139 0.684286 6 6 0 -0.674971 0.955381 0.112069 7 1 0 3.309472 1.400957 1.154905 8 1 0 -0.661784 0.876051 1.206734 9 6 0 -1.837689 0.323619 -0.540984 10 8 0 -1.975518 -0.033717 -1.689163 11 8 0 -2.812577 0.122895 0.411422 12 6 0 -3.991760 -0.620705 0.004399 13 1 0 -4.775406 -0.227088 0.660097 14 1 0 -4.221574 -0.449900 -1.053919 15 1 0 -3.793504 -1.679519 0.197133 16 6 0 2.020047 -0.325550 0.813044 17 8 0 1.631123 -0.925868 1.785438 18 8 0 2.198628 -0.928280 -0.411059 19 6 0 1.774465 -2.312163 -0.544913 20 1 0 2.472730 -2.721130 -1.282401 21 1 0 1.836512 -2.841910 0.412573 22 1 0 0.747017 -2.296628 -0.923588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093991 0.000000 3 C 1.473196 2.188378 0.000000 4 H 2.184979 2.642145 1.098059 0.000000 5 C 1.336908 2.133082 2.452132 3.202567 0.000000 6 C 2.456657 3.231521 1.337870 2.139302 3.099758 7 H 2.146347 2.531735 3.470468 4.162684 1.091249 8 H 2.735239 3.500044 2.144381 3.129533 3.083114 9 C 3.822619 4.559166 2.461636 2.732329 4.450831 10 O 4.420986 5.131853 2.976092 2.796915 5.080686 11 O 4.761883 5.468138 3.567468 4.022302 5.281130 12 C 6.127983 6.843513 4.844470 5.108875 6.626712 13 H 6.734672 7.367500 5.523579 5.867308 7.267786 14 H 6.365068 7.024693 4.965567 4.992179 6.991727 15 H 6.482252 7.314393 5.265332 5.569848 6.782566 16 C 2.463782 3.476605 2.880179 3.620347 1.487536 17 O 3.378592 4.366547 3.656837 4.517469 2.433152 18 O 3.004050 4.002598 3.096112 3.445280 2.324608 19 C 4.329459 5.372291 4.102269 4.369056 3.689012 20 H 4.961820 5.928879 4.809888 4.891763 4.312299 21 H 4.834661 5.896163 4.728744 5.180017 4.001728 22 H 4.452079 5.505648 3.856159 4.027148 4.104973 6 7 8 9 10 6 C 0.000000 7 H 4.142685 0.000000 8 H 1.097615 4.006131 0.000000 9 C 1.475640 5.525392 2.177717 0.000000 10 O 2.431906 6.170748 3.307536 1.210372 0.000000 11 O 2.313439 6.298070 2.413643 1.377597 2.266638 12 C 3.673789 7.662817 3.843778 2.414376 2.697766 13 H 4.302573 8.261999 4.293905 3.221189 3.660026 14 H 3.989077 8.063575 4.420498 2.558192 2.370973 15 H 4.083526 7.801214 4.166282 2.895271 3.093841 16 C 3.065171 2.181814 2.964971 4.139678 4.723425 17 O 3.414284 2.937438 2.973085 4.359600 5.086909 18 O 3.475545 3.018537 3.748976 4.228000 4.456151 19 C 4.136207 4.362670 4.378160 4.471579 4.534644 20 H 5.036794 4.861296 5.381513 5.329156 5.212921 21 H 4.562595 4.552207 4.549222 4.942631 5.180233 22 H 3.697323 4.955648 4.072946 3.700376 3.622025 11 12 13 14 15 11 O 0.000000 12 C 1.452268 0.000000 13 H 2.009236 1.094977 0.000000 14 H 2.112011 1.096369 1.815000 0.000000 15 H 2.063210 1.094322 1.813291 1.805641 0.000000 16 C 4.869975 6.073125 6.797887 6.516045 6.000830 17 O 4.768049 5.906102 6.542041 6.522466 5.702393 18 O 5.185905 6.211933 7.090571 6.470016 6.069589 19 C 5.280628 6.034246 6.978567 6.299174 5.652712 20 H 6.236343 6.917895 7.907529 7.072793 6.522244 21 H 5.513991 6.250529 7.114495 6.676281 5.752796 22 H 4.506334 5.111348 6.106407 5.302291 4.717327 16 17 18 19 20 16 C 0.000000 17 O 1.207143 0.000000 18 O 1.376082 2.268627 0.000000 19 C 2.418881 2.715308 1.453603 0.000000 20 H 3.214749 3.652794 2.012132 1.094859 0.000000 21 H 2.554629 2.366044 2.114587 1.096020 1.814468 22 H 2.919185 3.162191 2.059669 1.095119 1.813018 21 22 21 H 0.000000 22 H 1.808220 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4101179 0.5326702 0.4747452 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4405624736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000032 0.000026 0.000013 Rot= 1.000000 0.000029 0.000027 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221883107878 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=4.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.16D-08 NDo= 69 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 -0.000162099 -0.000105114 -0.000065522 2 1 -0.000023562 -0.000006969 -0.000008842 3 6 -0.000192583 -0.000150891 0.000033160 4 1 -0.000031339 0.000010320 0.000010464 5 6 0.000021414 0.000040930 -0.000119670 6 6 -0.000084898 -0.000375714 -0.000003506 7 1 0.000000148 0.000019251 -0.000021268 8 1 0.000004794 -0.000062558 -0.000011582 9 6 -0.000272291 0.000032310 -0.000114505 10 8 -0.000717820 0.000881548 -0.000258641 11 8 -0.000200930 -0.000337531 -0.000037358 12 6 -0.000438883 0.000350507 -0.000234389 13 1 -0.000016162 0.000023344 -0.000001349 14 1 -0.000034609 0.000075823 0.000003874 15 1 -0.000068615 0.000035704 -0.000065513 16 6 0.000329553 -0.000016589 0.000069407 17 8 0.001024627 -0.000009440 0.000275420 18 8 0.000161136 -0.000113133 0.000086659 19 6 0.000538070 -0.000229951 0.000357793 20 1 0.000044482 -0.000010903 0.000026430 21 1 0.000072115 -0.000000338 0.000031080 22 1 0.000047452 -0.000050606 0.000047859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024627 RMS 0.000247355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010381764 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.60445 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558654 1.969687 0.047448 2 1 0 1.788460 3.035497 -0.043658 3 6 0 0.310135 1.518470 -0.590978 4 1 0 0.267946 1.631456 -1.682463 5 6 0 2.367632 1.115707 0.682640 6 6 0 -0.676151 0.950248 0.112060 7 1 0 3.309852 1.404248 1.151649 8 1 0 -0.660914 0.865796 1.206255 9 6 0 -1.841431 0.324269 -0.542116 10 8 0 -1.983072 -0.024657 -1.692412 11 8 0 -2.814574 0.119498 0.411228 12 6 0 -3.997914 -0.615823 0.001186 13 1 0 -4.778733 -0.222745 0.660572 14 1 0 -4.228503 -0.437129 -1.055673 15 1 0 -3.804373 -1.676776 0.186767 16 6 0 2.024685 -0.325676 0.813825 17 8 0 1.641688 -0.926108 1.788521 18 8 0 2.200382 -0.929375 -0.410199 19 6 0 1.782032 -2.315419 -0.539963 20 1 0 2.480283 -2.723014 -1.278225 21 1 0 1.848686 -2.842806 0.418540 22 1 0 0.753624 -2.305196 -0.916122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094102 0.000000 3 C 1.473088 2.187778 0.000000 4 H 2.184702 2.639882 1.098128 0.000000 5 C 1.336860 2.132731 2.453083 3.204433 0.000000 6 C 2.457191 3.232154 1.337871 2.139083 3.101218 7 H 2.146083 2.530685 3.471037 4.163773 1.091331 8 H 2.736402 3.502758 2.144520 3.129490 3.083621 9 C 3.823031 4.557995 2.461247 2.731044 4.454505 10 O 4.421351 5.129072 2.975431 2.794618 5.086248 11 O 4.762422 5.467896 3.567260 4.021379 5.284066 12 C 6.128822 6.842241 4.844084 5.107103 6.631949 13 H 6.733882 7.364788 5.522208 5.864883 7.270658 14 H 6.364027 7.020480 4.963823 4.988985 6.995858 15 H 6.486769 7.316994 5.267225 5.569758 6.792459 16 C 2.464389 3.476861 2.883406 3.626011 1.487417 17 O 3.379920 4.367234 3.662104 4.525045 2.432894 18 O 3.004300 4.003028 3.098009 3.451205 2.324786 19 C 4.330946 5.373887 4.107042 4.378994 3.689216 20 H 4.962687 5.929859 4.813734 4.900944 4.312014 21 H 4.835485 5.896753 4.733602 5.189602 4.001109 22 H 4.455465 5.509544 3.863006 4.039850 4.106536 6 7 8 9 10 6 C 0.000000 7 H 4.144283 0.000000 8 H 1.097555 4.007480 0.000000 9 C 1.475694 5.529097 2.177997 0.000000 10 O 2.431995 6.176204 3.308062 1.210369 0.000000 11 O 2.313547 6.301381 2.413976 1.377607 2.266600 12 C 3.674096 7.668617 3.844861 2.414409 2.697655 13 H 4.302088 8.265197 4.294081 3.220780 3.659439 14 H 3.988436 8.067821 4.420591 2.557652 2.370133 15 H 4.085659 7.812548 4.169576 2.896307 3.094826 16 C 3.068383 2.181380 2.964127 4.148236 4.736449 17 O 3.421054 2.935802 2.975219 4.373492 5.105721 18 O 3.475655 3.019286 3.744673 4.233826 4.468095 19 C 4.139128 4.362535 4.374630 4.483018 4.555408 20 H 5.038732 4.860738 5.377668 5.339008 5.232038 21 H 4.566836 4.550815 4.546681 4.956833 5.203888 22 H 3.701260 4.956808 4.069470 3.713257 3.645955 11 12 13 14 15 11 O 0.000000 12 C 1.452282 0.000000 13 H 2.009284 1.094978 0.000000 14 H 2.112067 1.096382 1.814995 0.000000 15 H 2.063174 1.094313 1.813305 1.805621 0.000000 16 C 4.876340 6.084099 6.805923 6.527619 6.016361 17 O 4.780011 5.924184 6.556584 6.541229 5.726142 18 O 5.188898 6.219842 7.096050 6.479931 6.080466 19 C 5.287947 6.048905 6.990294 6.318265 5.669561 20 H 6.242567 6.931391 7.918560 7.091023 6.537409 21 H 5.524608 6.270277 7.130637 6.700210 5.776714 22 H 4.513650 5.125676 6.117969 5.322663 4.731450 16 17 18 19 20 16 C 0.000000 17 O 1.207161 0.000000 18 O 1.376065 2.268594 0.000000 19 C 2.418822 2.715091 1.453608 0.000000 20 H 3.214261 3.651992 2.012202 1.094860 0.000000 21 H 2.554049 2.365043 2.114643 1.096042 1.814463 22 H 2.920070 3.163168 2.059599 1.095090 1.813020 21 22 21 H 0.000000 22 H 1.808178 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4108892 0.5309076 0.4734188 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2762303095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000026 0.000024 0.000016 Rot= 1.000000 0.000029 0.000026 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221981503640 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.16D-08 NDo= 69 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 -0.000158329 -0.000105711 -0.000064625 2 1 -0.000022982 -0.000007098 -0.000008654 3 6 -0.000185520 -0.000150714 0.000027357 4 1 -0.000029749 0.000008831 0.000009500 5 6 0.000017152 0.000037297 -0.000113411 6 6 -0.000087798 -0.000358465 -0.000009300 7 1 -0.000000439 0.000018583 -0.000020128 8 1 0.000003697 -0.000059347 -0.000011558 9 6 -0.000268321 0.000036370 -0.000114773 10 8 -0.000702094 0.000867665 -0.000246576 11 8 -0.000196492 -0.000328576 -0.000040520 12 6 -0.000423393 0.000337400 -0.000221912 13 1 -0.000014870 0.000020948 -0.000000277 14 1 -0.000033783 0.000073893 0.000005737 15 1 -0.000065849 0.000035536 -0.000064197 16 6 0.000318931 -0.000018055 0.000069132 17 8 0.000993584 -0.000010555 0.000265482 18 8 0.000160777 -0.000113385 0.000087954 19 6 0.000532751 -0.000224683 0.000348452 20 1 0.000043366 -0.000010055 0.000024972 21 1 0.000072031 -0.000000271 0.000029487 22 1 0.000047329 -0.000049610 0.000047857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993584 RMS 0.000241157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010719424 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.78165 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556351 1.968196 0.046498 2 1 0 1.784546 3.034420 -0.045143 3 6 0 0.307541 1.516313 -0.590639 4 1 0 0.263042 1.632995 -1.681714 5 6 0 2.367891 1.116239 0.681039 6 6 0 -0.677397 0.945229 0.111970 7 1 0 3.310138 1.407512 1.148495 8 1 0 -0.660201 0.855819 1.205681 9 6 0 -1.845211 0.324992 -0.543277 10 8 0 -1.990656 -0.015505 -1.695619 11 8 0 -2.816581 0.116106 0.410997 12 6 0 -4.004003 -0.611000 -0.001933 13 1 0 -4.781950 -0.218669 0.661284 14 1 0 -4.235485 -0.424322 -1.057227 15 1 0 -3.815052 -1.674025 0.176334 16 6 0 2.029291 -0.325828 0.814624 17 8 0 1.652199 -0.926364 1.791576 18 8 0 2.202178 -0.930498 -0.409303 19 6 0 1.789720 -2.318685 -0.535018 20 1 0 2.487859 -2.724806 -1.274200 21 1 0 1.861169 -2.843745 0.424439 22 1 0 0.760320 -2.313824 -0.908475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094214 0.000000 3 C 1.472980 2.187180 0.000000 4 H 2.184428 2.637675 1.098198 0.000000 5 C 1.336812 2.132381 2.454030 3.206248 0.000000 6 C 2.457719 3.232733 1.337871 2.138867 3.102719 7 H 2.145817 2.529631 3.471602 4.164820 1.091415 8 H 2.737552 3.505374 2.144655 3.129446 3.084220 9 C 3.823425 4.556783 2.460859 2.729769 4.458166 10 O 4.421685 5.126233 2.974753 2.792293 5.091785 11 O 4.762944 5.467631 3.567070 4.020506 5.286959 12 C 6.129611 6.840924 4.843701 5.105375 6.637080 13 H 6.733083 7.362098 5.520905 5.862614 7.273417 14 H 6.362996 7.016265 4.962142 4.985908 6.999962 15 H 6.491117 7.319426 5.268991 5.569521 6.802138 16 C 2.465002 3.477121 2.886637 3.631574 1.487298 17 O 3.381266 4.367936 3.667387 4.532529 2.432640 18 O 3.004542 4.003449 3.099906 3.456989 2.324960 19 C 4.332432 5.375475 4.111831 4.388785 3.689414 20 H 4.963488 5.930760 4.817482 4.909817 4.311726 21 H 4.836375 5.897390 4.738592 5.199144 4.000511 22 H 4.458848 5.513446 3.869880 4.052476 4.108062 6 7 8 9 10 6 C 0.000000 7 H 4.145905 0.000000 8 H 1.097494 4.008894 0.000000 9 C 1.475748 5.532772 2.178275 0.000000 10 O 2.432085 6.181616 3.308604 1.210366 0.000000 11 O 2.313648 6.304627 2.414264 1.377618 2.266563 12 C 3.674388 7.674278 3.845894 2.414440 2.697546 13 H 4.301599 8.268236 4.294148 3.220399 3.658906 14 H 3.987816 8.072004 4.420653 2.557152 2.369374 15 H 4.087726 7.823637 4.172859 2.897271 3.095693 16 C 3.071721 2.180942 2.963543 4.156829 4.749484 17 O 3.427967 2.934160 2.977691 4.387403 5.124508 18 O 3.475922 3.020033 3.740631 4.239760 4.480142 19 C 4.142270 4.362388 4.371456 4.494644 4.576339 20 H 5.040781 4.860211 5.374102 5.348926 5.251190 21 H 4.571464 4.549391 4.544714 4.971380 5.227824 22 H 3.705370 4.957927 4.066224 3.726326 3.670113 11 12 13 14 15 11 O 0.000000 12 C 1.452297 0.000000 13 H 2.009327 1.094980 0.000000 14 H 2.112116 1.096394 1.814992 0.000000 15 H 2.063148 1.094305 1.813320 1.805600 0.000000 16 C 4.882693 6.094975 6.813810 6.539185 6.031699 17 O 4.791944 5.942116 6.570895 6.559920 5.749681 18 O 5.191937 6.227737 7.101472 6.489956 6.091212 19 C 5.295390 6.063629 7.002004 6.337540 5.686394 20 H 6.248819 6.944862 7.929498 7.109335 6.552470 21 H 5.535543 6.290245 7.146898 6.724442 5.800800 22 H 4.521038 5.140058 6.129484 5.343258 4.745543 16 17 18 19 20 16 C 0.000000 17 O 1.207178 0.000000 18 O 1.376050 2.268560 0.000000 19 C 2.418761 2.714869 1.453612 0.000000 20 H 3.213808 3.651261 2.012263 1.094861 0.000000 21 H 2.553510 2.364124 2.114694 1.096062 1.814459 22 H 2.920870 3.163980 2.059543 1.095061 1.813023 21 22 21 H 0.000000 22 H 1.808133 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116609 0.5291498 0.4720925 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1116143324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000020 0.000022 0.000019 Rot= 1.000000 0.000029 0.000025 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222077370179 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.86D-07 Max=4.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.15D-08 NDo= 69 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 -0.000154440 -0.000106176 -0.000063803 2 1 -0.000022393 -0.000007215 -0.000008479 3 6 -0.000178538 -0.000150375 0.000021785 4 1 -0.000028191 0.000007386 0.000008546 5 6 0.000013208 0.000033738 -0.000107440 6 6 -0.000090527 -0.000341355 -0.000014578 7 1 -0.000000986 0.000017917 -0.000019038 8 1 0.000002637 -0.000056183 -0.000011471 9 6 -0.000264283 0.000040339 -0.000114790 10 8 -0.000686204 0.000853490 -0.000234571 11 8 -0.000192130 -0.000319596 -0.000043521 12 6 -0.000408169 0.000324155 -0.000210031 13 1 -0.000013611 0.000018546 0.000000676 14 1 -0.000032940 0.000071934 0.000007564 15 1 -0.000063130 0.000035360 -0.000062912 16 6 0.000308477 -0.000019431 0.000068758 17 8 0.000962763 -0.000011502 0.000255765 18 8 0.000160315 -0.000113622 0.000089058 19 6 0.000526894 -0.000219407 0.000339196 20 1 0.000042182 -0.000009246 0.000023556 21 1 0.000071874 -0.000000168 0.000027884 22 1 0.000047191 -0.000048589 0.000047848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962763 RMS 0.000234991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011090317 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.95885 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554045 1.966657 0.045534 2 1 0 1.780632 3.033293 -0.046637 3 6 0 0.304975 1.514102 -0.590371 4 1 0 0.258270 1.634315 -1.681040 5 6 0 2.368100 1.116735 0.679480 6 6 0 -0.678711 0.940330 0.111804 7 1 0 3.310334 1.410747 1.145441 8 1 0 -0.659649 0.846132 1.205020 9 6 0 -1.849028 0.325789 -0.544466 10 8 0 -1.998267 -0.006263 -1.698783 11 8 0 -2.818597 0.112717 0.410731 12 6 0 -4.010025 -0.606242 -0.004960 13 1 0 -4.785058 -0.214874 0.662227 14 1 0 -4.242518 -0.411483 -1.058583 15 1 0 -3.825534 -1.671268 0.165828 16 6 0 2.033865 -0.326007 0.815440 17 8 0 1.662653 -0.926636 1.794605 18 8 0 2.204017 -0.931652 -0.408372 19 6 0 1.797527 -2.321959 -0.530078 20 1 0 2.495448 -2.726506 -1.270329 21 1 0 1.873961 -2.844728 0.430269 22 1 0 0.767101 -2.322510 -0.900643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094326 0.000000 3 C 1.472874 2.186584 0.000000 4 H 2.184158 2.635526 1.098268 0.000000 5 C 1.336764 2.132031 2.454975 3.208009 0.000000 6 C 2.458239 3.233259 1.337872 2.138653 3.104260 7 H 2.145549 2.528575 3.472162 4.165822 1.091498 8 H 2.738690 3.507889 2.144787 3.129401 3.084912 9 C 3.823800 4.555528 2.460472 2.728505 4.461816 10 O 4.421988 5.123335 2.974057 2.789941 5.097295 11 O 4.763450 5.467344 3.566901 4.019686 5.289811 12 C 6.130354 6.839566 4.843325 5.103693 6.642107 13 H 6.732281 7.359440 5.519673 5.860508 7.276067 14 H 6.361978 7.012050 4.960523 4.982954 7.004040 15 H 6.495294 7.321689 5.270628 5.569134 6.811601 16 C 2.465621 3.477384 2.889872 3.637033 1.487179 17 O 3.382630 4.368653 3.672682 4.539919 2.432391 18 O 3.004777 4.003859 3.101805 3.462629 2.325131 19 C 4.333917 5.377055 4.116638 4.398423 3.689607 20 H 4.964223 5.931582 4.821128 4.918375 4.311436 21 H 4.837332 5.898074 4.743713 5.208637 3.999934 22 H 4.462228 5.517354 3.876779 4.065020 4.109549 6 7 8 9 10 6 C 0.000000 7 H 4.147551 0.000000 8 H 1.097433 4.010375 0.000000 9 C 1.475801 5.536419 2.178550 0.000000 10 O 2.432178 6.186985 3.309161 1.210363 0.000000 11 O 2.313744 6.307810 2.414508 1.377630 2.266527 12 C 3.674666 7.679800 3.846877 2.414469 2.697439 13 H 4.301110 8.271125 4.294107 3.220046 3.658427 14 H 3.987220 8.076126 4.420684 2.556694 2.368695 15 H 4.089726 7.834480 4.176129 2.898160 3.096436 16 C 3.075188 2.180502 2.963224 4.165458 4.762525 17 O 3.435020 2.932512 2.980503 4.401331 5.143265 18 O 3.476351 3.020779 3.736861 4.245803 4.492293 19 C 4.145636 4.362229 4.368647 4.506455 4.597431 20 H 5.042942 4.859717 5.370823 5.358904 5.270368 21 H 4.576485 4.547934 4.543332 4.986274 5.252037 22 H 3.709655 4.959003 4.063216 3.739583 3.694494 11 12 13 14 15 11 O 0.000000 12 C 1.452310 0.000000 13 H 2.009362 1.094981 0.000000 14 H 2.112160 1.096405 1.814991 0.000000 15 H 2.063130 1.094297 1.813335 1.805579 0.000000 16 C 4.889034 6.105751 6.821549 6.550744 6.046841 17 O 4.803848 5.959896 6.584972 6.578533 5.773005 18 O 5.195025 6.235620 7.106836 6.500089 6.101821 19 C 5.302958 6.078412 7.013688 6.356994 5.703201 20 H 6.255096 6.958294 7.940330 7.127717 6.567411 21 H 5.546797 6.310431 7.163272 6.748975 5.825048 22 H 4.528494 5.154489 6.140941 5.364070 4.759598 16 17 18 19 20 16 C 0.000000 17 O 1.207194 0.000000 18 O 1.376036 2.268526 0.000000 19 C 2.418698 2.714639 1.453616 0.000000 20 H 3.213393 3.650603 2.012313 1.094863 0.000000 21 H 2.553014 2.363291 2.114738 1.096082 1.814457 22 H 2.921585 3.164623 2.059501 1.095033 1.813027 21 22 21 H 0.000000 22 H 1.808086 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4124333 0.5273972 0.4707662 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9467255663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000015 0.000019 0.000021 Rot= 1.000000 0.000029 0.000025 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222170725987 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.14D-08 NDo= 69 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 -0.000150459 -0.000106513 -0.000063040 2 1 -0.000021792 -0.000007323 -0.000008321 3 6 -0.000171642 -0.000149853 0.000016453 4 1 -0.000026666 0.000005996 0.000007607 5 6 0.000009580 0.000030300 -0.000101762 6 6 -0.000093097 -0.000324444 -0.000019366 7 1 -0.000001485 0.000017254 -0.000018001 8 1 0.000001619 -0.000053074 -0.000011327 9 6 -0.000260134 0.000044189 -0.000114554 10 8 -0.000670160 0.000839025 -0.000222639 11 8 -0.000187840 -0.000310599 -0.000046359 12 6 -0.000393225 0.000310815 -0.000198739 13 1 -0.000012385 0.000016142 0.000001506 14 1 -0.000032083 0.000069944 0.000009358 15 1 -0.000060453 0.000035189 -0.000061654 16 6 0.000298184 -0.000020743 0.000068284 17 8 0.000932177 -0.000012291 0.000246258 18 8 0.000159734 -0.000113825 0.000089977 19 6 0.000520518 -0.000214142 0.000330034 20 1 0.000040931 -0.000008477 0.000022183 21 1 0.000071638 -0.000000029 0.000026269 22 1 0.000047039 -0.000047541 0.000047832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932177 RMS 0.000228857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011499365 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.13604 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551737 1.965070 0.044555 2 1 0 1.776721 3.032115 -0.048144 3 6 0 0.302439 1.511837 -0.590172 4 1 0 0.253631 1.635412 -1.680445 5 6 0 2.368261 1.117194 0.677961 6 6 0 -0.680093 0.935554 0.111563 7 1 0 3.310443 1.413952 1.142484 8 1 0 -0.659259 0.836741 1.204278 9 6 0 -1.852881 0.326663 -0.545680 10 8 0 -2.005905 0.003070 -1.701899 11 8 0 -2.820623 0.109334 0.410428 12 6 0 -4.015980 -0.601556 -0.007901 13 1 0 -4.788059 -0.211375 0.663397 14 1 0 -4.249601 -0.398615 -1.059738 15 1 0 -3.835815 -1.668511 0.155242 16 6 0 2.038406 -0.326211 0.816273 17 8 0 1.673047 -0.926921 1.797607 18 8 0 2.205898 -0.932837 -0.407406 19 6 0 1.805449 -2.325241 -0.525142 20 1 0 2.503041 -2.728118 -1.266616 21 1 0 1.887065 -2.845751 0.436026 22 1 0 0.773964 -2.331252 -0.892618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094438 0.000000 3 C 1.472768 2.185989 0.000000 4 H 2.183890 2.633436 1.098338 0.000000 5 C 1.336715 2.131682 2.455917 3.209717 0.000000 6 C 2.458752 3.233730 1.337872 2.138442 3.105843 7 H 2.145279 2.527518 3.472717 4.166781 1.091583 8 H 2.739815 3.510302 2.144916 3.129355 3.085699 9 C 3.824158 4.554231 2.460085 2.727253 4.465454 10 O 4.422258 5.120379 2.973342 2.787563 5.102777 11 O 4.763943 5.467038 3.566753 4.018918 5.292624 12 C 6.131052 6.838170 4.842955 5.102060 6.647032 13 H 6.731485 7.356823 5.518520 5.858571 7.278614 14 H 6.360975 7.007838 4.958970 4.980125 7.008094 15 H 6.499299 7.323784 5.272135 5.568593 6.820847 16 C 2.466245 3.477650 2.893111 3.642387 1.487062 17 O 3.384010 4.369384 3.677988 4.547212 2.432146 18 O 3.005006 4.004261 3.103706 3.468123 2.325298 19 C 4.335400 5.378626 4.121460 4.407906 3.689793 20 H 4.964893 5.932326 4.824670 4.926610 4.311145 21 H 4.838357 5.898805 4.748968 5.218082 3.999377 22 H 4.465603 5.521264 3.883702 4.077480 4.110995 6 7 8 9 10 6 C 0.000000 7 H 4.149221 0.000000 8 H 1.097371 4.011922 0.000000 9 C 1.475855 5.540037 2.178822 0.000000 10 O 2.432272 6.192306 3.309732 1.210360 0.000000 11 O 2.313834 6.310935 2.414708 1.377642 2.266492 12 C 3.674931 7.685189 3.847811 2.414497 2.697333 13 H 4.300622 8.273871 4.293960 3.219724 3.658004 14 H 3.986645 8.080188 4.420682 2.556277 2.368099 15 H 4.091656 7.845077 4.179387 2.898972 3.097052 16 C 3.078783 2.180059 2.963174 4.174120 4.775571 17 O 3.442213 2.930860 2.983655 4.415273 5.161988 18 O 3.476947 3.021522 3.733371 4.251959 4.504545 19 C 4.149229 4.362057 4.366212 4.518451 4.618681 20 H 5.045217 4.859259 5.367837 5.368938 5.289561 21 H 4.581904 4.546444 4.542546 5.001515 5.276526 22 H 3.714119 4.960032 4.060453 3.753024 3.719095 11 12 13 14 15 11 O 0.000000 12 C 1.452323 0.000000 13 H 2.009391 1.094983 0.000000 14 H 2.112198 1.096415 1.814991 0.000000 15 H 2.063121 1.094289 1.813350 1.805556 0.000000 16 C 4.895363 6.116426 6.829142 6.562294 6.061783 17 O 4.815720 5.977520 6.598813 6.597067 5.796109 18 O 5.198162 6.243486 7.112142 6.510331 6.112291 19 C 5.310649 6.093248 7.025340 6.376623 5.719972 20 H 6.261390 6.971676 7.951043 7.146157 6.582214 21 H 5.558373 6.330831 7.179758 6.773807 5.849453 22 H 4.536016 5.168959 6.152330 5.385092 4.773604 16 17 18 19 20 16 C 0.000000 17 O 1.207210 0.000000 18 O 1.376023 2.268490 0.000000 19 C 2.418633 2.714404 1.453620 0.000000 20 H 3.213016 3.650022 2.012354 1.094865 0.000000 21 H 2.552562 2.362543 2.114775 1.096100 1.814458 22 H 2.922210 3.165091 2.059474 1.095006 1.813032 21 22 21 H 0.000000 22 H 1.808037 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4132063 0.5256499 0.4694401 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7815782636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000009 0.000016 0.000024 Rot= 1.000000 0.000029 0.000024 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222261590286 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.83D-07 Max=4.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.13D-08 NDo= 69 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 -0.000146376 -0.000106709 -0.000062332 2 1 -0.000021185 -0.000007416 -0.000008172 3 6 -0.000164853 -0.000149158 0.000011370 4 1 -0.000025179 0.000004656 0.000006688 5 6 0.000006249 0.000026937 -0.000096370 6 6 -0.000095462 -0.000307729 -0.000023667 7 1 -0.000001947 0.000016594 -0.000017012 8 1 0.000000645 -0.000050025 -0.000011131 9 6 -0.000255922 0.000047925 -0.000114083 10 8 -0.000653973 0.000824259 -0.000210802 11 8 -0.000183599 -0.000301604 -0.000049033 12 6 -0.000378555 0.000297405 -0.000188021 13 1 -0.000011183 0.000013743 0.000002220 14 1 -0.000031210 0.000067930 0.000011119 15 1 -0.000057833 0.000035019 -0.000060428 16 6 0.000288062 -0.000021955 0.000067720 17 8 0.000901842 -0.000012913 0.000236954 18 8 0.000159032 -0.000114005 0.000090697 19 6 0.000513627 -0.000208884 0.000320972 20 1 0.000039613 -0.000007746 0.000020857 21 1 0.000071329 0.000000147 0.000024643 22 1 0.000046878 -0.000046474 0.000047810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901842 RMS 0.000222757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011949813 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.31324 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549430 1.963437 0.043559 2 1 0 1.772815 3.030886 -0.049665 3 6 0 0.299932 1.509518 -0.590044 4 1 0 0.249129 1.636284 -1.679930 5 6 0 2.368376 1.117615 0.676482 6 6 0 -0.681544 0.930906 0.111251 7 1 0 3.310467 1.417125 1.139620 8 1 0 -0.659032 0.827656 1.203460 9 6 0 -1.856772 0.327615 -0.546917 10 8 0 -2.013567 0.012494 -1.704967 11 8 0 -2.822661 0.105958 0.410089 12 6 0 -4.021866 -0.596947 -0.010756 13 1 0 -4.790954 -0.208187 0.664789 14 1 0 -4.256735 -0.385721 -1.060693 15 1 0 -3.845890 -1.665758 0.144568 16 6 0 2.042915 -0.326441 0.817122 17 8 0 1.683380 -0.927220 1.800582 18 8 0 2.207824 -0.934054 -0.406406 19 6 0 1.813484 -2.328531 -0.520209 20 1 0 2.510626 -2.729642 -1.263066 21 1 0 1.900484 -2.846813 0.441710 22 1 0 0.780907 -2.340048 -0.884393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094550 0.000000 3 C 1.472664 2.185396 0.000000 4 H 2.183627 2.631406 1.098409 0.000000 5 C 1.336667 2.131335 2.456855 3.211371 0.000000 6 C 2.459258 3.234144 1.337872 2.138233 3.107468 7 H 2.145007 2.526459 3.473268 4.167695 1.091668 8 H 2.740926 3.512610 2.145042 3.129309 3.086581 9 C 3.824498 4.552893 2.459701 2.726014 4.469080 10 O 4.422496 5.117363 2.972611 2.785160 5.108230 11 O 4.764426 5.466716 3.566628 4.018205 5.295401 12 C 6.131709 6.836740 4.842593 5.100477 6.651858 13 H 6.730702 7.354258 5.517449 5.856810 7.281064 14 H 6.359990 7.003632 4.957485 4.977426 7.012124 15 H 6.503133 7.325711 5.273507 5.567895 6.829875 16 C 2.466875 3.477919 2.896352 3.647633 1.486944 17 O 3.385405 4.370128 3.683302 4.554403 2.431907 18 O 3.005230 4.004653 3.105611 3.473469 2.325461 19 C 4.336882 5.380188 4.126298 4.417229 3.689973 20 H 4.965497 5.932992 4.828106 4.934517 4.310855 21 H 4.839449 5.899584 4.754356 5.227474 3.998841 22 H 4.468971 5.525177 3.890647 4.089850 4.112398 6 7 8 9 10 6 C 0.000000 7 H 4.150916 0.000000 8 H 1.097309 4.013536 0.000000 9 C 1.475908 5.543626 2.179091 0.000000 10 O 2.432368 6.197580 3.310317 1.210358 0.000000 11 O 2.313920 6.314002 2.414865 1.377655 2.266458 12 C 3.675183 7.690445 3.848696 2.414522 2.697227 13 H 4.300138 8.276480 4.293706 3.219432 3.657639 14 H 3.986094 8.084193 4.420649 2.555903 2.367587 15 H 4.093514 7.855427 4.182633 2.899703 3.097534 16 C 3.082508 2.179613 2.963396 4.182816 4.788618 17 O 3.449542 2.929203 2.987146 4.429225 5.180671 18 O 3.477714 3.022261 3.730168 4.258226 4.516897 19 C 4.153052 4.361872 4.364159 4.530629 4.640083 20 H 5.047605 4.858839 5.365152 5.379020 5.308758 21 H 4.587727 4.544919 4.542368 5.017105 5.301288 22 H 3.718764 4.961012 4.057942 3.766651 3.743912 11 12 13 14 15 11 O 0.000000 12 C 1.452336 0.000000 13 H 2.009412 1.094985 0.000000 14 H 2.112230 1.096425 1.814992 0.000000 15 H 2.063123 1.094281 1.813365 1.805531 0.000000 16 C 4.901681 6.127000 6.836590 6.573834 6.076522 17 O 4.827560 5.994986 6.612416 6.615518 5.818990 18 O 5.201352 6.251337 7.117390 6.520681 6.122615 19 C 5.318461 6.108129 7.036951 6.396420 5.736698 20 H 6.267697 6.984993 7.961623 7.164642 6.596861 21 H 5.570274 6.351445 7.196350 6.798936 5.874010 22 H 4.543602 5.183461 6.163638 5.406321 4.787554 16 17 18 19 20 16 C 0.000000 17 O 1.207225 0.000000 18 O 1.376012 2.268453 0.000000 19 C 2.418565 2.714161 1.453623 0.000000 20 H 3.212680 3.649520 2.012385 1.094867 0.000000 21 H 2.552154 2.361885 2.114806 1.096118 1.814460 22 H 2.922743 3.165380 2.059461 1.094978 1.813038 21 22 21 H 0.000000 22 H 1.807986 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4139800 0.5239082 0.4681143 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6161889927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000003 0.000013 0.000026 Rot= 1.000000 0.000029 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222349982942 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.12D-08 NDo= 69 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 -0.000142212 -0.000106760 -0.000061667 2 1 -0.000020570 -0.000007496 -0.000008033 3 6 -0.000158178 -0.000148279 0.000006545 4 1 -0.000023729 0.000003368 0.000005793 5 6 0.000003207 0.000023675 -0.000091261 6 6 -0.000097620 -0.000291248 -0.000027500 7 1 -0.000002369 0.000015939 -0.000016074 8 1 -0.000000286 -0.000047039 -0.000010886 9 6 -0.000251622 0.000051517 -0.000113375 10 8 -0.000637660 0.000809198 -0.000199082 11 8 -0.000179397 -0.000292615 -0.000051541 12 6 -0.000364173 0.000283963 -0.000177874 13 1 -0.000010005 0.000011350 0.000002814 14 1 -0.000030324 0.000065892 0.000012856 15 1 -0.000055265 0.000034864 -0.000059233 16 6 0.000278112 -0.000023078 0.000067054 17 8 0.000871769 -0.000013382 0.000227854 18 8 0.000158195 -0.000114145 0.000091227 19 6 0.000506241 -0.000203646 0.000312018 20 1 0.000038231 -0.000007053 0.000019580 21 1 0.000070946 0.000000361 0.000023000 22 1 0.000046711 -0.000045386 0.000047783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871769 RMS 0.000216693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.012453777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.49043 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547125 1.961756 0.042545 2 1 0 1.768918 3.029606 -0.051203 3 6 0 0.297456 1.507147 -0.589987 4 1 0 0.244765 1.636927 -1.679499 5 6 0 2.368446 1.117998 0.675040 6 6 0 -0.683065 0.926391 0.110872 7 1 0 3.310409 1.420264 1.136847 8 1 0 -0.658972 0.818882 1.202573 9 6 0 -1.860699 0.328647 -0.548175 10 8 0 -2.021251 0.022007 -1.707984 11 8 0 -2.824711 0.102589 0.409713 12 6 0 -4.027682 -0.592420 -0.013530 13 1 0 -4.793745 -0.205325 0.666399 14 1 0 -4.263919 -0.372803 -1.061445 15 1 0 -3.855752 -1.663013 0.133799 16 6 0 2.047391 -0.326698 0.817987 17 8 0 1.693649 -0.927530 1.803530 18 8 0 2.209793 -0.935306 -0.405371 19 6 0 1.821627 -2.331829 -0.515281 20 1 0 2.518193 -2.731083 -1.259681 21 1 0 1.914219 -2.847911 0.447318 22 1 0 0.787926 -2.348894 -0.875960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094662 0.000000 3 C 1.472561 2.184804 0.000000 4 H 2.183367 2.629438 1.098479 0.000000 5 C 1.336618 2.130988 2.457789 3.212968 0.000000 6 C 2.459756 3.234502 1.337872 2.138027 3.109135 7 H 2.144734 2.525400 3.473815 4.168564 1.091753 8 H 2.742023 3.514812 2.145165 3.129262 3.087559 9 C 3.824821 4.551514 2.459317 2.724788 4.472694 10 O 4.422701 5.114289 2.971861 2.782733 5.113652 11 O 4.764899 5.466379 3.566526 4.017547 5.298144 12 C 6.132327 6.835281 4.842242 5.098946 6.656585 13 H 6.729938 7.351753 5.516466 5.855229 7.283422 14 H 6.359024 6.999435 4.956070 4.974860 7.016134 15 H 6.506793 7.327470 5.274743 5.567036 6.838684 16 C 2.467509 3.478192 2.899595 3.652769 1.486828 17 O 3.386815 4.370885 3.688622 4.561491 2.431672 18 O 3.005449 4.005038 3.107521 3.478666 2.325621 19 C 4.338363 5.381741 4.131151 4.426389 3.690146 20 H 4.966035 5.933580 4.831434 4.942088 4.310567 21 H 4.840609 5.900411 4.759879 5.236812 3.998326 22 H 4.472330 5.529090 3.897614 4.102130 4.113756 6 7 8 9 10 6 C 0.000000 7 H 4.152634 0.000000 8 H 1.097247 4.015216 0.000000 9 C 1.475961 5.547187 2.179357 0.000000 10 O 2.432465 6.202804 3.310915 1.210356 0.000000 11 O 2.314001 6.317015 2.414980 1.377669 2.266425 12 C 3.675422 7.695573 3.849532 2.414545 2.697121 13 H 4.299660 8.278960 4.293348 3.219173 3.657334 14 H 3.985567 8.088141 4.420581 2.555572 2.367160 15 H 4.095300 7.865530 4.185868 2.900351 3.097878 16 C 3.086363 2.179166 2.963893 4.191544 4.801663 17 O 3.457005 2.927545 2.990974 4.443184 5.199311 18 O 3.478656 3.022995 3.727261 4.264607 4.529347 19 C 4.157108 4.361674 4.362496 4.542988 4.661630 20 H 5.050107 4.858460 5.362772 5.389144 5.327948 21 H 4.593957 4.543359 4.542807 5.033044 5.326320 22 H 3.723593 4.961942 4.055690 3.780460 3.768941 11 12 13 14 15 11 O 0.000000 12 C 1.452348 0.000000 13 H 2.009426 1.094988 0.000000 14 H 2.112256 1.096433 1.814996 0.000000 15 H 2.063135 1.094274 1.813380 1.805506 0.000000 16 C 4.907988 6.137471 6.843892 6.585365 6.091055 17 O 4.839364 6.012290 6.625777 6.633884 5.841642 18 O 5.204595 6.259170 7.122577 6.531140 6.132789 19 C 5.326392 6.123048 7.048513 6.416382 5.753369 20 H 6.274009 6.998232 7.972056 7.183163 6.611333 21 H 5.582501 6.372269 7.213047 6.824363 5.898716 22 H 4.551249 5.197987 6.174853 5.427751 4.801436 16 17 18 19 20 16 C 0.000000 17 O 1.207240 0.000000 18 O 1.376002 2.268416 0.000000 19 C 2.418495 2.713912 1.453626 0.000000 20 H 3.212386 3.649101 2.012404 1.094869 0.000000 21 H 2.551792 2.361318 2.114829 1.096135 1.814464 22 H 2.923180 3.165482 2.059464 1.094952 1.813046 21 22 21 H 0.000000 22 H 1.807932 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4147543 0.5221723 0.4667889 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.4505775823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000002 0.000010 0.000028 Rot= 1.000000 0.000029 0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222435924395 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.80D-07 Max=4.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.11D-08 NDo= 69 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 -0.000137985 -0.000106675 -0.000061034 2 1 -0.000019948 -0.000007566 -0.000007906 3 6 -0.000151620 -0.000147211 0.000001987 4 1 -0.000022321 0.000002145 0.000004927 5 6 0.000000453 0.000020550 -0.000086434 6 6 -0.000099587 -0.000275053 -0.000030892 7 1 -0.000002746 0.000015289 -0.000015186 8 1 -0.000001168 -0.000044122 -0.000010601 9 6 -0.000247201 0.000054957 -0.000112436 10 8 -0.000621231 0.000793843 -0.000187489 11 8 -0.000175230 -0.000283646 -0.000053875 12 6 -0.000350088 0.000270530 -0.000168281 13 1 -0.000008849 0.000008967 0.000003286 14 1 -0.000029427 0.000063829 0.000014568 15 1 -0.000052749 0.000034732 -0.000058067 16 6 0.000268314 -0.000024136 0.000066284 17 8 0.000841974 -0.000013704 0.000218951 18 8 0.000157221 -0.000114233 0.000091574 19 6 0.000498375 -0.000198435 0.000303176 20 1 0.000036785 -0.000006398 0.000018357 21 1 0.000070487 0.000000610 0.000021341 22 1 0.000046541 -0.000044275 0.000047750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841974 RMS 0.000210665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013005572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.66763 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544823 1.960028 0.041511 2 1 0 1.765030 3.028275 -0.052760 3 6 0 0.295011 1.504723 -0.589999 4 1 0 0.240539 1.637341 -1.679154 5 6 0 2.368474 1.118341 0.673633 6 6 0 -0.684656 0.922011 0.110429 7 1 0 3.310273 1.423367 1.134160 8 1 0 -0.659077 0.810428 1.201625 9 6 0 -1.864662 0.329761 -0.549451 10 8 0 -2.028956 0.031610 -1.710946 11 8 0 -2.826773 0.099228 0.409301 12 6 0 -4.033428 -0.587982 -0.016227 13 1 0 -4.796433 -0.202805 0.668220 14 1 0 -4.271153 -0.359862 -1.061994 15 1 0 -3.865397 -1.660279 0.122924 16 6 0 2.051834 -0.326982 0.818866 17 8 0 1.703850 -0.927851 1.806451 18 8 0 2.211806 -0.936592 -0.404304 19 6 0 1.829876 -2.335134 -0.510356 20 1 0 2.525728 -2.732442 -1.256466 21 1 0 1.928273 -2.849044 0.452847 22 1 0 0.795018 -2.357790 -0.867311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094774 0.000000 3 C 1.472460 2.184214 0.000000 4 H 2.183111 2.627533 1.098550 0.000000 5 C 1.336568 2.130643 2.458720 3.214510 0.000000 6 C 2.460246 3.234802 1.337872 2.137824 3.110844 7 H 2.144458 2.524339 3.474356 4.169387 1.091839 8 H 2.743104 3.516906 2.145285 3.129214 3.088633 9 C 3.825127 4.550093 2.458936 2.723576 4.476297 10 O 4.422872 5.111156 2.971095 2.780286 5.119042 11 O 4.765365 5.466029 3.566449 4.016945 5.300854 12 C 6.132909 6.833796 4.841902 5.097469 6.661216 13 H 6.729200 7.349319 5.515575 5.853835 7.285695 14 H 6.358081 6.995251 4.954727 4.972432 7.020124 15 H 6.510279 7.329060 5.275841 5.566012 6.847274 16 C 2.468148 3.478468 2.902838 3.657793 1.486712 17 O 3.388237 4.371653 3.693944 4.568471 2.431442 18 O 3.005665 4.005417 3.109438 3.483714 2.325778 19 C 4.339842 5.383285 4.136019 4.435384 3.690313 20 H 4.966507 5.934091 4.834651 4.949319 4.310284 21 H 4.841839 5.901285 4.765539 5.246096 3.997833 22 H 4.475681 5.533003 3.904602 4.114317 4.115066 6 7 8 9 10 6 C 0.000000 7 H 4.154377 0.000000 8 H 1.097185 4.016963 0.000000 9 C 1.476013 5.550718 2.179620 0.000000 10 O 2.432563 6.207977 3.311525 1.210354 0.000000 11 O 2.314079 6.319976 2.415054 1.377683 2.266393 12 C 3.675648 7.700575 3.850319 2.414566 2.697013 13 H 4.299191 8.281317 4.292886 3.218948 3.657090 14 H 3.985064 8.092035 4.420480 2.555285 2.366821 15 H 4.097010 7.875387 4.189090 2.900912 3.098078 16 C 3.090347 2.178716 2.964666 4.200302 4.814704 17 O 3.464599 2.925884 2.995138 4.457145 5.217901 18 O 3.479777 3.023724 3.724655 4.271102 4.541893 19 C 4.161399 4.361461 4.361230 4.555524 4.683318 20 H 5.052722 4.858123 5.360702 5.399304 5.347119 21 H 4.600598 4.541762 4.543873 5.049332 5.351619 22 H 3.728607 4.962817 4.053701 3.794451 3.794177 11 12 13 14 15 11 O 0.000000 12 C 1.452359 0.000000 13 H 2.009433 1.094990 0.000000 14 H 2.112276 1.096441 1.815000 0.000000 15 H 2.063157 1.094266 1.813396 1.805479 0.000000 16 C 4.914285 6.147838 6.851048 6.596884 6.105377 17 O 4.851130 6.029430 6.638895 6.652162 5.864062 18 O 5.207894 6.266984 7.127704 6.541708 6.142808 19 C 5.334441 6.137999 7.060016 6.436502 5.769974 20 H 6.280319 7.011379 7.982325 7.201705 6.625612 21 H 5.595057 6.393302 7.229843 6.850085 5.923565 22 H 4.558952 5.212529 6.185962 5.449377 4.815241 16 17 18 19 20 16 C 0.000000 17 O 1.207254 0.000000 18 O 1.375994 2.268377 0.000000 19 C 2.418423 2.713655 1.453629 0.000000 20 H 3.212136 3.648767 2.012413 1.094872 0.000000 21 H 2.551477 2.360846 2.114846 1.096150 1.814470 22 H 2.923518 3.165392 2.059483 1.094925 1.813054 21 22 21 H 0.000000 22 H 1.807876 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4155293 0.5204426 0.4654639 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2847671864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000008 0.000007 0.000030 Rot= 1.000000 0.000029 0.000022 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222519435589 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.79D-07 Max=4.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.10D-08 NDo= 69 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 -0.000133691 -0.000106433 -0.000060430 2 1 -0.000019321 -0.000007619 -0.000007783 3 6 -0.000145200 -0.000145959 -0.000002294 4 1 -0.000020956 0.000000975 0.000004093 5 6 -0.000002035 0.000017505 -0.000081879 6 6 -0.000101307 -0.000259136 -0.000033843 7 1 -0.000003090 0.000014644 -0.000014346 8 1 -0.000002002 -0.000041277 -0.000010278 9 6 -0.000242709 0.000058231 -0.000111295 10 8 -0.000604699 0.000778190 -0.000176043 11 8 -0.000171081 -0.000274706 -0.000056037 12 6 -0.000336297 0.000257129 -0.000159232 13 1 -0.000007707 0.000006601 0.000003640 14 1 -0.000028516 0.000061747 0.000016259 15 1 -0.000050296 0.000034624 -0.000056932 16 6 0.000258695 -0.000025078 0.000065409 17 8 0.000812466 -0.000013881 0.000210245 18 8 0.000156107 -0.000114277 0.000091728 19 6 0.000490038 -0.000193250 0.000294452 20 1 0.000035275 -0.000005779 0.000017188 21 1 0.000069954 0.000000899 0.000019663 22 1 0.000046372 -0.000043149 0.000047713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812466 RMS 0.000204674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013617247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.84483 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542528 1.958253 0.040456 2 1 0 1.761156 3.026893 -0.054339 3 6 0 0.292598 1.502248 -0.590082 4 1 0 0.236454 1.637523 -1.678896 5 6 0 2.368462 1.118646 0.672259 6 6 0 -0.686318 0.917772 0.109925 7 1 0 3.310063 1.426433 1.131557 8 1 0 -0.659350 0.802300 1.200621 9 6 0 -1.868661 0.330958 -0.550743 10 8 0 -2.036678 0.041301 -1.713853 11 8 0 -2.828848 0.095876 0.408853 12 6 0 -4.039102 -0.583637 -0.018849 13 1 0 -4.799018 -0.200642 0.670247 14 1 0 -4.278437 -0.346901 -1.062339 15 1 0 -3.874819 -1.657560 0.111934 16 6 0 2.056243 -0.327292 0.819758 17 8 0 1.713980 -0.928181 1.809346 18 8 0 2.213864 -0.937913 -0.403204 19 6 0 1.838226 -2.338446 -0.505434 20 1 0 2.533220 -2.733723 -1.253426 21 1 0 1.942648 -2.850208 0.458295 22 1 0 0.802179 -2.366733 -0.858438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094886 0.000000 3 C 1.472360 2.183626 0.000000 4 H 2.182858 2.625691 1.098621 0.000000 5 C 1.336519 2.130299 2.459647 3.215994 0.000000 6 C 2.460728 3.235044 1.337872 2.137624 3.112596 7 H 2.144181 2.523278 3.474893 4.170165 1.091925 8 H 2.744171 3.518890 2.145402 3.129166 3.089804 9 C 3.825417 4.548632 2.458558 2.722379 4.479888 10 O 4.423010 5.107963 2.970312 2.777819 5.124398 11 O 4.765826 5.465670 3.566396 4.016398 5.303534 12 C 6.133458 6.832289 4.841575 5.096046 6.665754 13 H 6.728497 7.346965 5.514782 5.852632 7.287887 14 H 6.357164 6.991083 4.953458 4.970144 7.024096 15 H 6.513590 7.330482 5.276796 5.564819 6.855643 16 C 2.468791 3.478747 2.906081 3.662704 1.486597 17 O 3.389670 4.372431 3.699265 4.575342 2.431216 18 O 3.005879 4.005789 3.111363 3.488612 2.325931 19 C 4.341320 5.384820 4.140901 4.444211 3.690473 20 H 4.966914 5.934525 4.837754 4.956203 4.310005 21 H 4.843138 5.902207 4.771335 5.255322 3.997361 22 H 4.479021 5.536914 3.911611 4.126410 4.116325 6 7 8 9 10 6 C 0.000000 7 H 4.156143 0.000000 8 H 1.097122 4.018775 0.000000 9 C 1.476064 5.554221 2.179879 0.000000 10 O 2.432661 6.213098 3.312145 1.210353 0.000000 11 O 2.314153 6.322888 2.415089 1.377697 2.266361 12 C 3.675863 7.705455 3.851058 2.414583 2.696903 13 H 4.298733 8.283560 4.292323 3.218759 3.656910 14 H 3.984585 8.095877 4.420344 2.555044 2.366571 15 H 4.098643 7.884997 4.192301 2.901382 3.098127 16 C 3.094460 2.178264 2.965717 4.209089 4.827737 17 O 3.472319 2.924223 2.999634 4.471104 5.236436 18 O 3.481081 3.024446 3.722359 4.277711 4.554533 19 C 4.165926 4.361233 4.360366 4.568236 4.705141 20 H 5.055449 4.857831 5.358946 5.409490 5.366257 21 H 4.607656 4.540128 4.545575 5.065970 5.377182 22 H 3.733808 4.963634 4.051982 3.808621 3.819617 11 12 13 14 15 11 O 0.000000 12 C 1.452370 0.000000 13 H 2.009432 1.094993 0.000000 14 H 2.112289 1.096448 1.815007 0.000000 15 H 2.063190 1.094259 1.813413 1.805451 0.000000 16 C 4.920572 6.158100 6.858060 6.608392 6.119487 17 O 4.862856 6.046400 6.651767 6.670347 5.886245 18 O 5.211249 6.274777 7.132768 6.552384 6.152668 19 C 5.342605 6.152975 7.071452 6.456777 5.786505 20 H 6.286619 7.024419 7.992417 7.220257 6.639676 21 H 5.607944 6.414541 7.246736 6.876102 5.948554 22 H 4.566709 5.227078 6.196954 5.471194 4.828961 16 17 18 19 20 16 C 0.000000 17 O 1.207267 0.000000 18 O 1.375987 2.268338 0.000000 19 C 2.418348 2.713391 1.453632 0.000000 20 H 3.211932 3.648521 2.012410 1.094875 0.000000 21 H 2.551209 2.360470 2.114855 1.096165 1.814478 22 H 2.923754 3.165104 2.059519 1.094899 1.813064 21 22 21 H 0.000000 22 H 1.807817 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4163049 0.5187195 0.4641397 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.1187835698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000013 0.000003 0.000032 Rot= 1.000000 0.000029 0.000021 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222600537969 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.78D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.09D-08 NDo= 69 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 -0.000129351 -0.000106043 -0.000059838 2 1 -0.000018690 -0.000007658 -0.000007668 3 6 -0.000138919 -0.000144521 -0.000006296 4 1 -0.000019635 -0.000000132 0.000003296 5 6 -0.000004257 0.000014590 -0.000077596 6 6 -0.000102802 -0.000243542 -0.000036384 7 1 -0.000003394 0.000014006 -0.000013555 8 1 -0.000002786 -0.000038509 -0.000009922 9 6 -0.000238109 0.000061324 -0.000109943 10 8 -0.000588078 0.000762244 -0.000164760 11 8 -0.000166943 -0.000265810 -0.000058027 12 6 -0.000322812 0.000243798 -0.000150713 13 1 -0.000006577 0.000004253 0.000003873 14 1 -0.000027595 0.000059643 0.000017935 15 1 -0.000047903 0.000034555 -0.000055825 16 6 0.000249240 -0.000025941 0.000064435 17 8 0.000783260 -0.000013917 0.000201725 18 8 0.000154847 -0.000114262 0.000091702 19 6 0.000481247 -0.000188101 0.000285849 20 1 0.000033703 -0.000005197 0.000016080 21 1 0.000069346 0.000001225 0.000017963 22 1 0.000046210 -0.000042004 0.000047671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783260 RMS 0.000198723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 41 Maximum DWI gradient std dev = 0.014297501 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.02202 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540240 1.956432 0.039380 2 1 0 1.757298 3.025460 -0.055941 3 6 0 0.290217 1.499723 -0.590233 4 1 0 0.232511 1.637473 -1.678727 5 6 0 2.368412 1.118910 0.670915 6 6 0 -0.688051 0.913675 0.109366 7 1 0 3.309781 1.429460 1.129032 8 1 0 -0.659790 0.794504 1.199567 9 6 0 -1.872694 0.332240 -0.552050 10 8 0 -2.044416 0.051079 -1.716701 11 8 0 -2.830937 0.092535 0.408368 12 6 0 -4.044702 -0.579391 -0.021401 13 1 0 -4.801501 -0.198853 0.672475 14 1 0 -4.285772 -0.333920 -1.062477 15 1 0 -3.884014 -1.654858 0.100819 16 6 0 2.060618 -0.327628 0.820663 17 8 0 1.724038 -0.928518 1.812213 18 8 0 2.215967 -0.939272 -0.402073 19 6 0 1.846674 -2.341765 -0.500515 20 1 0 2.540656 -2.734928 -1.250563 21 1 0 1.957346 -2.851402 0.463658 22 1 0 0.809407 -2.375719 -0.849331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094998 0.000000 3 C 1.472261 2.183040 0.000000 4 H 2.182609 2.623913 1.098693 0.000000 5 C 1.336469 2.129956 2.460571 3.217422 0.000000 6 C 2.461202 3.235226 1.337871 2.137427 3.114390 7 H 2.143902 2.522217 3.475424 4.170896 1.092011 8 H 2.745222 3.520764 2.145515 3.129118 3.091071 9 C 3.825690 4.547131 2.458182 2.721199 4.483467 10 O 4.423115 5.104713 2.969514 2.775334 5.129720 11 O 4.766283 5.465303 3.566369 4.015908 5.306186 12 C 6.133977 6.830765 4.841262 5.094680 6.670200 13 H 6.727833 7.344700 5.514090 5.851625 7.290004 14 H 6.356273 6.986933 4.952266 4.968001 7.028053 15 H 6.516726 7.331735 5.277607 5.563452 6.863791 16 C 2.469439 3.479028 2.909323 3.667499 1.486483 17 O 3.391114 4.373219 3.704584 4.582098 2.430995 18 O 3.006092 4.006156 3.113297 3.493359 2.326082 19 C 4.342797 5.386347 4.145798 4.452869 3.690627 20 H 4.967257 5.934883 4.840742 4.962735 4.309734 21 H 4.844508 5.903178 4.777269 5.264491 3.996912 22 H 4.482350 5.540822 3.918641 4.138408 4.117533 6 7 8 9 10 6 C 0.000000 7 H 4.157934 0.000000 8 H 1.097060 4.020652 0.000000 9 C 1.476116 5.557695 2.180134 0.000000 10 O 2.432759 6.218163 3.312776 1.210352 0.000000 11 O 2.314225 6.325753 2.415085 1.377712 2.266330 12 C 3.676066 7.710214 3.851750 2.414597 2.696790 13 H 4.298289 8.285695 4.291661 3.218607 3.656794 14 H 3.984132 8.099670 4.420173 2.554848 2.366413 15 H 4.100197 7.894360 4.195502 2.901759 3.098019 16 C 3.098702 2.177811 2.967047 4.217903 4.840758 17 O 3.480163 2.922564 3.004459 4.485056 5.254911 18 O 3.482571 3.025162 3.720378 4.284436 4.567265 19 C 4.170692 4.360991 4.359911 4.581120 4.727092 20 H 5.058286 4.857587 5.357507 5.419695 5.385351 21 H 4.615133 4.538456 4.547922 5.082957 5.403005 22 H 3.739197 4.964391 4.050536 3.822969 3.845255 11 12 13 14 15 11 O 0.000000 12 C 1.452381 0.000000 13 H 2.009423 1.094997 0.000000 14 H 2.112296 1.096453 1.815015 0.000000 15 H 2.063235 1.094253 1.813429 1.805421 0.000000 16 C 4.926848 6.168257 6.864927 6.619888 6.133381 17 O 4.874539 6.063200 6.664388 6.688438 5.908187 18 O 5.214661 6.282548 7.137768 6.563170 6.162364 19 C 5.350882 6.167968 7.082811 6.477202 5.802950 20 H 6.292901 7.037338 8.002313 7.238807 6.653507 21 H 5.621164 6.435985 7.263721 6.902415 5.973680 22 H 4.574516 5.241626 6.207812 5.493198 4.842585 16 17 18 19 20 16 C 0.000000 17 O 1.207280 0.000000 18 O 1.375982 2.268298 0.000000 19 C 2.418270 2.713119 1.453635 0.000000 20 H 3.211776 3.648367 2.012396 1.094879 0.000000 21 H 2.550990 2.360194 2.114856 1.096179 1.814489 22 H 2.923882 3.164611 2.059571 1.094874 1.813074 21 22 21 H 0.000000 22 H 1.807755 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4170810 0.5170032 0.4628163 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9526558519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000019 -0.000001 0.000034 Rot= 1.000000 0.000029 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222679253361 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.12D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.08D-08 NDo= 69 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 -0.000124973 -0.000105499 -0.000059256 2 1 -0.000018057 -0.000007684 -0.000007558 3 6 -0.000132789 -0.000142902 -0.000010009 4 1 -0.000018360 -0.000001181 0.000002537 5 6 -0.000006227 0.000011783 -0.000073575 6 6 -0.000104048 -0.000228282 -0.000038525 7 1 -0.000003664 0.000013375 -0.000012811 8 1 -0.000003519 -0.000035819 -0.000009539 9 6 -0.000233423 0.000064225 -0.000108409 10 8 -0.000571380 0.000746006 -0.000153653 11 8 -0.000162808 -0.000256965 -0.000059841 12 6 -0.000309634 0.000230566 -0.000142708 13 1 -0.000005453 0.000001927 0.000003986 14 1 -0.000026662 0.000057521 0.000019600 15 1 -0.000045576 0.000034529 -0.000054748 16 6 0.000239957 -0.000026697 0.000063357 17 8 0.000754367 -0.000013824 0.000193392 18 8 0.000153442 -0.000114185 0.000091493 19 6 0.000472014 -0.000182992 0.000277371 20 1 0.000032070 -0.000004649 0.000015033 21 1 0.000068662 0.000001590 0.000016238 22 1 0.000046059 -0.000040843 0.000047625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754367 RMS 0.000192811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 37 Maximum DWI gradient std dev = 0.015055102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.19922 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537961 1.954565 0.038281 2 1 0 1.753457 3.023976 -0.057568 3 6 0 0.287869 1.497149 -0.590452 4 1 0 0.228709 1.637189 -1.678649 5 6 0 2.368326 1.119133 0.669600 6 6 0 -0.689854 0.909726 0.108753 7 1 0 3.309432 1.432446 1.126581 8 1 0 -0.660399 0.787045 1.198471 9 6 0 -1.876762 0.333608 -0.553367 10 8 0 -2.052168 0.060943 -1.719488 11 8 0 -2.833040 0.089204 0.407847 12 6 0 -4.050229 -0.575249 -0.023887 13 1 0 -4.803883 -0.197453 0.674899 14 1 0 -4.293158 -0.320920 -1.062407 15 1 0 -3.892975 -1.652177 0.089567 16 6 0 2.064959 -0.327991 0.821580 17 8 0 1.734019 -0.928861 1.815053 18 8 0 2.218115 -0.940669 -0.400911 19 6 0 1.855216 -2.345090 -0.495597 20 1 0 2.548020 -2.736061 -1.247882 21 1 0 1.972371 -2.852622 0.468934 22 1 0 0.816698 -2.384748 -0.839981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095110 0.000000 3 C 1.472163 2.182456 0.000000 4 H 2.182364 2.622201 1.098764 0.000000 5 C 1.336419 2.129616 2.461489 3.218791 0.000000 6 C 2.461668 3.235349 1.337870 2.137233 3.116226 7 H 2.143622 2.521157 3.475951 4.171581 1.092098 8 H 2.746257 3.522526 2.145625 3.129069 3.092435 9 C 3.825948 4.545590 2.457810 2.720035 4.487033 10 O 4.423186 5.101404 2.968700 2.772835 5.135004 11 O 4.766738 5.464929 3.566368 4.015473 5.308811 12 C 6.134467 6.829226 4.840963 5.093371 6.674556 13 H 6.727217 7.342535 5.513504 5.850819 7.292051 14 H 6.355414 6.982806 4.951153 4.966006 7.031995 15 H 6.519684 7.332820 5.278270 5.561905 6.871716 16 C 2.470090 3.479312 2.912563 3.672178 1.486370 17 O 3.392566 4.374015 3.709897 4.588739 2.430779 18 O 3.006306 4.006519 3.115242 3.497957 2.326229 19 C 4.344273 5.387865 4.150708 4.461354 3.690773 20 H 4.967535 5.935166 4.843611 4.968911 4.309472 21 H 4.845949 5.904196 4.783342 5.273601 3.996484 22 H 4.485666 5.544726 3.925691 4.150310 4.118685 6 7 8 9 10 6 C 0.000000 7 H 4.159747 0.000000 8 H 1.096997 4.022594 0.000000 9 C 1.476166 5.561140 2.180385 0.000000 10 O 2.432857 6.223173 3.313416 1.210351 0.000000 11 O 2.314295 6.328573 2.415044 1.377728 2.266299 12 C 3.676257 7.714858 3.852396 2.414608 2.696674 13 H 4.297860 8.287730 4.290901 3.218494 3.656746 14 H 3.983705 8.103415 4.419965 2.554701 2.366349 15 H 4.101670 7.903478 4.198693 2.902038 3.097746 16 C 3.103072 2.177356 2.968657 4.226743 4.853764 17 O 3.488125 2.920906 3.009608 4.498998 5.273319 18 O 3.484250 3.025869 3.718717 4.291275 4.580086 19 C 4.175697 4.360732 4.359869 4.594173 4.749163 20 H 5.061230 4.857394 5.356386 5.429909 5.404385 21 H 4.623033 4.536744 4.550920 5.100293 5.429085 22 H 3.744777 4.965085 4.049367 3.837491 3.871089 11 12 13 14 15 11 O 0.000000 12 C 1.452392 0.000000 13 H 2.009406 1.095000 0.000000 14 H 2.112295 1.096458 1.815025 0.000000 15 H 2.063292 1.094246 1.813446 1.805390 0.000000 16 C 4.933114 6.178307 6.871648 6.631372 6.147055 17 O 4.886175 6.079824 6.676755 6.706431 5.929886 18 O 5.218131 6.290295 7.142702 6.574065 6.171891 19 C 5.359267 6.182971 7.094083 6.497772 5.819300 20 H 6.299156 7.050118 8.011997 7.257342 6.667083 21 H 5.634718 6.457632 7.280794 6.929023 5.998939 22 H 4.582369 5.256165 6.218525 5.515386 4.856103 16 17 18 19 20 16 C 0.000000 17 O 1.207293 0.000000 18 O 1.375978 2.268256 0.000000 19 C 2.418189 2.712840 1.453637 0.000000 20 H 3.211670 3.648307 2.012369 1.094883 0.000000 21 H 2.550822 2.360022 2.114849 1.096191 1.814502 22 H 2.923901 3.163905 2.059641 1.094849 1.813086 21 22 21 H 0.000000 22 H 1.807691 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4178577 0.5152941 0.4614939 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7864162537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000024 -0.000005 0.000035 Rot= 1.000000 0.000029 0.000020 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222755603965 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.76D-07 Max=4.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.07D-08 NDo= 69 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 -0.000120568 -0.000104808 -0.000058672 2 1 -0.000017422 -0.000007699 -0.000007453 3 6 -0.000126811 -0.000141097 -0.000013433 4 1 -0.000017133 -0.000002161 0.000001822 5 6 -0.000007952 0.000009121 -0.000069811 6 6 -0.000105067 -0.000213400 -0.000040297 7 1 -0.000003894 0.000012752 -0.000012114 8 1 -0.000004199 -0.000033213 -0.000009136 9 6 -0.000228614 0.000066925 -0.000106678 10 8 -0.000554620 0.000729482 -0.000142741 11 8 -0.000158668 -0.000248181 -0.000061479 12 6 -0.000296775 0.000217467 -0.000135203 13 1 -0.000004334 -0.000000374 0.000003973 14 1 -0.000025719 0.000055378 0.000021258 15 1 -0.000043311 0.000034558 -0.000053696 16 6 0.000230833 -0.000027381 0.000062170 17 8 0.000725802 -0.000013603 0.000185244 18 8 0.000151888 -0.000114034 0.000091113 19 6 0.000462362 -0.000177931 0.000269020 20 1 0.000030376 -0.000004135 0.000014053 21 1 0.000067901 0.000001993 0.000014485 22 1 0.000045923 -0.000039663 0.000047574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729482 RMS 0.000186941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 37 Maximum DWI gradient std dev = 0.015899333 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.37641 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535693 1.952652 0.037157 2 1 0 1.749638 3.022442 -0.059223 3 6 0 0.285553 1.494528 -0.590739 4 1 0 0.225048 1.636673 -1.678661 5 6 0 2.368205 1.119316 0.668311 6 6 0 -0.691728 0.905927 0.108092 7 1 0 3.309019 1.435390 1.124201 8 1 0 -0.661174 0.779929 1.197338 9 6 0 -1.880863 0.335064 -0.554693 10 8 0 -2.059931 0.070892 -1.722211 11 8 0 -2.835156 0.085886 0.407290 12 6 0 -4.055681 -0.571216 -0.026310 13 1 0 -4.806164 -0.196459 0.677513 14 1 0 -4.300595 -0.307902 -1.062125 15 1 0 -3.901699 -1.649517 0.078167 16 6 0 2.069265 -0.328379 0.822507 17 8 0 1.743920 -0.929209 1.817865 18 8 0 2.220308 -0.942104 -0.399719 19 6 0 1.863847 -2.348421 -0.490681 20 1 0 2.555299 -2.737125 -1.245387 21 1 0 1.987723 -2.853866 0.474120 22 1 0 0.824047 -2.393816 -0.830378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095222 0.000000 3 C 1.472067 2.181874 0.000000 4 H 2.182123 2.620555 1.098835 0.000000 5 C 1.336369 2.129277 2.462404 3.220102 0.000000 6 C 2.462126 3.235412 1.337869 2.137043 3.118104 7 H 2.143341 2.520098 3.476473 4.172220 1.092185 8 H 2.747275 3.524176 2.145731 3.129020 3.093896 9 C 3.826191 4.544010 2.457441 2.718888 4.490587 10 O 4.423224 5.098038 2.967871 2.770324 5.140251 11 O 4.767194 5.464552 3.566393 4.015094 5.311411 12 C 6.134932 6.827678 4.840680 5.092119 6.678825 13 H 6.726654 7.340479 5.513028 5.850215 7.294033 14 H 6.354587 6.978705 4.950122 4.964165 7.035926 15 H 6.522464 7.333736 5.278781 5.560174 6.879419 16 C 2.470744 3.479599 2.915799 3.676738 1.486258 17 O 3.394024 4.374818 3.715199 4.595260 2.430568 18 O 3.006521 4.006880 3.117200 3.502405 2.326373 19 C 4.345748 5.389375 4.155632 4.469668 3.690913 20 H 4.967748 5.935375 4.846359 4.974726 4.309220 21 H 4.847461 5.905263 4.789555 5.282653 3.996079 22 H 4.488969 5.548626 3.932763 4.162118 4.119781 6 7 8 9 10 6 C 0.000000 7 H 4.161584 0.000000 8 H 1.096935 4.024601 0.000000 9 C 1.476216 5.564556 2.180633 0.000000 10 O 2.432955 6.228125 3.314064 1.210351 0.000000 11 O 2.314363 6.331352 2.414968 1.377744 2.266269 12 C 3.676438 7.719387 3.852996 2.414614 2.696554 13 H 4.297450 8.289671 4.290046 3.218421 3.656767 14 H 3.983304 8.107115 4.419721 2.554602 2.366384 15 H 4.103061 7.912350 4.201875 2.902215 3.097302 16 C 3.107568 2.176899 2.970546 4.235605 4.866751 17 O 3.496202 2.919252 3.015076 4.512923 5.291656 18 O 3.486121 3.026566 3.717381 4.298229 4.592993 19 C 4.180942 4.360458 4.360243 4.607390 4.771350 20 H 5.064278 4.857255 5.355583 5.440123 5.423345 21 H 4.631358 4.534991 4.554577 5.117977 5.455418 22 H 3.750547 4.965711 4.048478 3.852185 3.897112 11 12 13 14 15 11 O 0.000000 12 C 1.452402 0.000000 13 H 2.009380 1.095004 0.000000 14 H 2.112288 1.096462 1.815037 0.000000 15 H 2.063361 1.094240 1.813464 1.805358 0.000000 16 C 4.939369 6.188249 6.878223 6.642844 6.160508 17 O 4.897762 6.096270 6.688865 6.724323 5.951336 18 O 5.221661 6.298017 7.147567 6.585071 6.181244 19 C 5.367759 6.197977 7.105256 6.518482 5.835544 20 H 6.305374 7.062745 8.021450 7.275850 6.680382 21 H 5.648608 6.479480 7.297950 6.955927 6.024328 22 H 4.590263 5.270687 6.229076 5.537752 4.869508 16 17 18 19 20 16 C 0.000000 17 O 1.207304 0.000000 18 O 1.375976 2.268214 0.000000 19 C 2.418105 2.712552 1.453639 0.000000 20 H 3.211615 3.648344 2.012330 1.094887 0.000000 21 H 2.550707 2.359958 2.114834 1.096203 1.814518 22 H 2.923804 3.162979 2.059728 1.094824 1.813099 21 22 21 H 0.000000 22 H 1.807624 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4186348 0.5135928 0.4601727 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6201005849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000029 -0.000008 0.000037 Rot= 1.000000 0.000029 0.000019 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222829612247 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.75D-07 Max=4.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.06D-08 NDo= 69 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 -0.000116145 -0.000103958 -0.000058080 2 1 -0.000016786 -0.000007698 -0.000007350 3 6 -0.000120997 -0.000139113 -0.000016561 4 1 -0.000015954 -0.000003080 0.000001152 5 6 -0.000009445 0.000006576 -0.000066295 6 6 -0.000105819 -0.000198901 -0.000041708 7 1 -0.000004091 0.000012138 -0.000011461 8 1 -0.000004826 -0.000030692 -0.000008715 9 6 -0.000223717 0.000069408 -0.000104784 10 8 -0.000537810 0.000712674 -0.000132036 11 8 -0.000154522 -0.000239470 -0.000062943 12 6 -0.000284230 0.000204530 -0.000128178 13 1 -0.000003212 -0.000002644 0.000003838 14 1 -0.000024765 0.000053215 0.000022913 15 1 -0.000041116 0.000034649 -0.000052668 16 6 0.000221881 -0.000027959 0.000060889 17 8 0.000697575 -0.000013262 0.000177272 18 8 0.000150187 -0.000113809 0.000090558 19 6 0.000452300 -0.000172919 0.000260797 20 1 0.000028624 -0.000003654 0.000013143 21 1 0.000067062 0.000002435 0.000012701 22 1 0.000045808 -0.000038467 0.000047517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712674 RMS 0.000181113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 39 Maximum DWI gradient std dev = 0.016842188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.55361 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533437 1.950695 0.036009 2 1 0 1.745842 3.020857 -0.060906 3 6 0 0.283270 1.491860 -0.591092 4 1 0 0.221530 1.635923 -1.678763 5 6 0 2.368054 1.119457 0.667045 6 6 0 -0.693672 0.902281 0.107385 7 1 0 3.308546 1.438290 1.121885 8 1 0 -0.662116 0.773159 1.196174 9 6 0 -1.884997 0.336607 -0.556026 10 8 0 -2.067703 0.080924 -1.724869 11 8 0 -2.837287 0.082580 0.406697 12 6 0 -4.061056 -0.567297 -0.028675 13 1 0 -4.808343 -0.195887 0.680310 14 1 0 -4.308085 -0.294866 -1.061629 15 1 0 -3.910180 -1.646882 0.066606 16 6 0 2.073536 -0.328794 0.823444 17 8 0 1.753738 -0.929559 1.820650 18 8 0 2.222546 -0.943579 -0.398499 19 6 0 1.872563 -2.351758 -0.485766 20 1 0 2.562478 -2.738124 -1.243082 21 1 0 2.003407 -2.855131 0.479210 22 1 0 0.831451 -2.402922 -0.820511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095334 0.000000 3 C 1.471973 2.181295 0.000000 4 H 2.181886 2.618975 1.098907 0.000000 5 C 1.336319 2.128940 2.463314 3.221354 0.000000 6 C 2.462576 3.235416 1.337867 2.136856 3.120024 7 H 2.143058 2.519040 3.476989 4.172812 1.092273 8 H 2.748277 3.525714 2.145834 3.128971 3.095453 9 C 3.826418 4.542393 2.457075 2.717760 4.494129 10 O 4.423228 5.094615 2.967029 2.767803 5.145458 11 O 4.767651 5.464174 3.566445 4.014770 5.313988 12 C 6.135374 6.826122 4.840414 5.090924 6.683010 13 H 6.726151 7.338541 5.512665 5.849818 7.295956 14 H 6.353797 6.974632 4.949175 4.962480 7.039847 15 H 6.525064 7.334482 5.279137 5.558250 6.886899 16 C 2.471402 3.479888 2.919031 3.681180 1.486147 17 O 3.395488 4.375626 3.720489 4.601658 2.430361 18 O 3.006740 4.007240 3.119173 3.506704 2.326515 19 C 4.347224 5.390878 4.160570 4.477808 3.691046 20 H 4.967899 5.935511 4.848983 4.980175 4.308981 21 H 4.849047 5.906378 4.795909 5.291645 3.995697 22 H 4.492258 5.552521 3.939855 4.173832 4.120816 6 7 8 9 10 6 C 0.000000 7 H 4.163443 0.000000 8 H 1.096872 4.026670 0.000000 9 C 1.476265 5.567942 2.180876 0.000000 10 O 2.433053 6.233017 3.314718 1.210351 0.000000 11 O 2.314429 6.334091 2.414859 1.377760 2.266239 12 C 3.676608 7.723807 3.853553 2.414617 2.696428 13 H 4.297061 8.291526 4.289098 3.218389 3.656859 14 H 3.982931 8.110772 4.419439 2.554554 2.366520 15 H 4.104366 7.920978 4.205049 2.902286 3.096678 16 C 3.112190 2.176442 2.972713 4.244488 4.879716 17 O 3.504387 2.917603 3.020856 4.526826 5.309914 18 O 3.488186 3.027253 3.716375 4.305298 4.605985 19 C 4.186426 4.360166 4.361036 4.620768 4.793643 20 H 5.067427 4.857172 5.355099 5.450325 5.442216 21 H 4.640111 4.533197 4.558897 5.136009 5.481999 22 H 3.756508 4.966267 4.047870 3.867047 3.923320 11 12 13 14 15 11 O 0.000000 12 C 1.452412 0.000000 13 H 2.009346 1.095008 0.000000 14 H 2.112272 1.096466 1.815051 0.000000 15 H 2.063443 1.094233 1.813482 1.805323 0.000000 16 C 4.945613 6.198081 6.884651 6.654302 6.173736 17 O 4.909297 6.112533 6.700713 6.742111 5.972536 18 O 5.225251 6.305712 7.152361 6.596189 6.190418 19 C 5.376354 6.212976 7.116321 6.539330 5.851673 20 H 6.311544 7.075201 8.030654 7.294317 6.693383 21 H 5.662837 6.501527 7.315187 6.983128 6.049844 22 H 4.598194 5.285182 6.239450 5.560294 4.882790 16 17 18 19 20 16 C 0.000000 17 O 1.207315 0.000000 18 O 1.375975 2.268171 0.000000 19 C 2.418017 2.712254 1.453641 0.000000 20 H 3.211614 3.648482 2.012279 1.094892 0.000000 21 H 2.550646 2.360005 2.114811 1.096213 1.814536 22 H 2.923588 3.161826 2.059835 1.094800 1.813113 21 22 21 H 0.000000 22 H 1.807554 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4194124 0.5118995 0.4588531 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4537477436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000035 -0.000013 0.000038 Rot= 1.000000 0.000029 0.000018 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222901300975 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=4.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.05D-08 NDo= 69 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 -0.000111715 -0.000102955 -0.000057473 2 1 -0.000016151 -0.000007682 -0.000007248 3 6 -0.000115353 -0.000136952 -0.000019394 4 1 -0.000014824 -0.000003934 0.000000530 5 6 -0.000010716 0.000004162 -0.000063019 6 6 -0.000106313 -0.000184810 -0.000042784 7 1 -0.000004256 0.000011533 -0.000010852 8 1 -0.000005400 -0.000028259 -0.000008281 9 6 -0.000218723 0.000071667 -0.000102729 10 8 -0.000520966 0.000695586 -0.000121555 11 8 -0.000150358 -0.000230841 -0.000064234 12 6 -0.000272009 0.000191783 -0.000121617 13 1 -0.000002082 -0.000004882 0.000003576 14 1 -0.000023799 0.000051031 0.000024572 15 1 -0.000038993 0.000034811 -0.000051660 16 6 0.000213096 -0.000028443 0.000059511 17 8 0.000669696 -0.000012807 0.000169474 18 8 0.000148337 -0.000113503 0.000089835 19 6 0.000441849 -0.000167962 0.000252702 20 1 0.000026813 -0.000003204 0.000012309 21 1 0.000066144 0.000002916 0.000010882 22 1 0.000045721 -0.000037255 0.000047455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695586 RMS 0.000175328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 41 Maximum DWI gradient std dev = 0.017897556 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.73081 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531196 1.948693 0.034835 2 1 0 1.742071 3.019223 -0.062621 3 6 0 0.281020 1.489147 -0.591509 4 1 0 0.218152 1.634943 -1.678958 5 6 0 2.367873 1.119557 0.665800 6 6 0 -0.695685 0.898790 0.106638 7 1 0 3.308017 1.441143 1.119630 8 1 0 -0.663223 0.766740 1.194986 9 6 0 -1.889161 0.338239 -0.557362 10 8 0 -2.075481 0.091036 -1.727459 11 8 0 -2.839431 0.079287 0.406069 12 6 0 -4.066354 -0.563496 -0.030986 13 1 0 -4.810420 -0.195754 0.683286 14 1 0 -4.315629 -0.281811 -1.060917 15 1 0 -3.918413 -1.644271 0.054872 16 6 0 2.077772 -0.329234 0.824388 17 8 0 1.763469 -0.929910 1.823406 18 8 0 2.224829 -0.945095 -0.397250 19 6 0 1.881359 -2.355101 -0.480850 20 1 0 2.569539 -2.739062 -1.240970 21 1 0 2.019425 -2.856414 0.484202 22 1 0 0.838906 -2.412061 -0.810369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095445 0.000000 3 C 1.471880 2.180717 0.000000 4 H 2.181653 2.617462 1.098978 0.000000 5 C 1.336268 2.128605 2.464219 3.222547 0.000000 6 C 2.463017 3.235358 1.337866 2.136672 3.121985 7 H 2.142774 2.517983 3.477501 4.173358 1.092360 8 H 2.749262 3.527137 2.145934 3.128921 3.097105 9 C 3.826632 4.540738 2.456714 2.716650 4.497658 10 O 4.423199 5.091136 2.966175 2.765276 5.150625 11 O 4.768110 5.463796 3.566523 4.014500 5.316543 12 C 6.135796 6.824565 4.840165 5.089787 6.687111 13 H 6.725715 7.336730 5.512419 5.849631 7.297824 14 H 6.353045 6.970592 4.948314 4.960956 7.043761 15 H 6.527483 7.335058 5.279333 5.556129 6.894154 16 C 2.472062 3.480179 2.922258 3.685501 1.486036 17 O 3.396954 4.376438 3.725763 4.607931 2.430159 18 O 3.006964 4.007599 3.121163 3.510857 2.326655 19 C 4.348700 5.392372 4.165522 4.485774 3.691172 20 H 4.967986 5.935576 4.851481 4.985255 4.308756 21 H 4.850706 5.907542 4.802406 5.300578 3.995339 22 H 4.495533 5.556409 3.946968 4.185454 4.121788 6 7 8 9 10 6 C 0.000000 7 H 4.165325 0.000000 8 H 1.096810 4.028803 0.000000 9 C 1.476313 5.571298 2.181115 0.000000 10 O 2.433149 6.237848 3.315378 1.210351 0.000000 11 O 2.314496 6.336792 2.414718 1.377776 2.266208 12 C 3.676769 7.728120 3.854067 2.414615 2.696296 13 H 4.296695 8.293302 4.288062 3.218401 3.657025 14 H 3.982586 8.114390 4.419120 2.554559 2.366761 15 H 4.105583 7.929362 4.208218 2.902247 3.095867 16 C 3.116934 2.175984 2.975157 4.253389 4.892654 17 O 3.512675 2.915960 3.026941 4.540702 5.328087 18 O 3.490447 3.027929 3.715702 4.312481 4.619057 19 C 4.192149 4.359857 4.362250 4.634302 4.816036 20 H 5.070671 4.857149 5.354931 5.460504 5.460983 21 H 4.649294 4.531361 4.563886 5.154387 5.508825 22 H 3.762660 4.966748 4.047545 3.882076 3.949709 11 12 13 14 15 11 O 0.000000 12 C 1.452421 0.000000 13 H 2.009302 1.095012 0.000000 14 H 2.112250 1.096468 1.815066 0.000000 15 H 2.063539 1.094227 1.813500 1.805287 0.000000 16 C 4.951845 6.207804 6.890930 6.665748 6.186737 17 O 4.920774 6.128611 6.712294 6.759792 5.993481 18 O 5.228901 6.313379 7.157080 6.607419 6.199409 19 C 5.385047 6.227963 7.127265 6.560310 5.867677 20 H 6.317656 7.087470 8.039588 7.312731 6.706064 21 H 5.677404 6.523771 7.332498 7.010626 6.075486 22 H 4.606159 5.299643 6.249633 5.583008 4.895940 16 17 18 19 20 16 C 0.000000 17 O 1.207326 0.000000 18 O 1.375976 2.268126 0.000000 19 C 2.417925 2.711948 1.453643 0.000000 20 H 3.211667 3.648722 2.012214 1.094897 0.000000 21 H 2.550640 2.360168 2.114779 1.096222 1.814557 22 H 2.923249 3.160436 2.059960 1.094776 1.813129 21 22 21 H 0.000000 22 H 1.807481 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4201902 0.5102149 0.4575352 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2874001513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000040 -0.000017 0.000039 Rot= 1.000000 0.000029 0.000017 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222970693096 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.04D-08 NDo= 69 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 -0.000107290 -0.000101801 -0.000056840 2 1 -0.000015518 -0.000007653 -0.000007147 3 6 -0.000109879 -0.000134619 -0.000021930 4 1 -0.000013744 -0.000004723 -0.000000041 5 6 -0.000011772 0.000001891 -0.000059975 6 6 -0.000106552 -0.000171151 -0.000043545 7 1 -0.000004386 0.000010939 -0.000010287 8 1 -0.000005919 -0.000025917 -0.000007841 9 6 -0.000213621 0.000073693 -0.000100521 10 8 -0.000504102 0.000678229 -0.000111311 11 8 -0.000146174 -0.000222308 -0.000065352 12 6 -0.000260115 0.000179258 -0.000115501 13 1 -0.000000942 -0.000007084 0.000003183 14 1 -0.000022821 0.000048823 0.000026239 15 1 -0.000036941 0.000035057 -0.000050669 16 6 0.000204475 -0.000028840 0.000058040 17 8 0.000642179 -0.000012247 0.000161847 18 8 0.000146338 -0.000113106 0.000088950 19 6 0.000431025 -0.000163067 0.000244738 20 1 0.000024946 -0.000002784 0.000011553 21 1 0.000065144 0.000003435 0.000009024 22 1 0.000045669 -0.000036024 0.000047385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678229 RMS 0.000169589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 41 Maximum DWI gradient std dev = 0.019080515 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.90800 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528971 1.946649 0.033634 2 1 0 1.738330 3.017541 -0.064368 3 6 0 0.278804 1.486391 -0.591989 4 1 0 0.214914 1.633731 -1.679242 5 6 0 2.367665 1.119615 0.664573 6 6 0 -0.697768 0.895458 0.105853 7 1 0 3.307437 1.443949 1.117429 8 1 0 -0.664495 0.760675 1.193779 9 6 0 -1.893356 0.339960 -0.558700 10 8 0 -2.083263 0.101228 -1.729979 11 8 0 -2.841588 0.076008 0.405406 12 6 0 -4.071574 -0.559817 -0.033247 13 1 0 -4.812395 -0.196076 0.686432 14 1 0 -4.323228 -0.268736 -1.059983 15 1 0 -3.926394 -1.641685 0.042949 16 6 0 2.081972 -0.329700 0.825339 17 8 0 1.773111 -0.930261 1.826133 18 8 0 2.227157 -0.946653 -0.395975 19 6 0 1.890231 -2.358449 -0.475934 20 1 0 2.576466 -2.739943 -1.239054 21 1 0 2.035778 -2.857711 0.489092 22 1 0 0.846409 -2.421232 -0.799939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095557 0.000000 3 C 1.471788 2.180142 0.000000 4 H 2.181424 2.616016 1.099050 0.000000 5 C 1.336217 2.128272 2.465120 3.223681 0.000000 6 C 2.463450 3.235241 1.337864 2.136493 3.123987 7 H 2.142489 2.516929 3.478007 4.173857 1.092448 8 H 2.750230 3.528448 2.146030 3.128872 3.098853 9 C 3.826831 4.539047 2.456358 2.715560 4.501173 10 O 4.423137 5.087603 2.965309 2.762745 5.155749 11 O 4.768575 5.463420 3.566627 4.014283 5.319079 12 C 6.136200 6.823008 4.839933 5.088707 6.691131 13 H 6.725351 7.335055 5.512292 5.849654 7.299643 14 H 6.352335 6.966588 4.947543 4.959597 7.047670 15 H 6.529720 7.335462 5.279366 5.553803 6.901187 16 C 2.472725 3.480473 2.925478 3.689701 1.485927 17 O 3.398421 4.377253 3.731016 4.614075 2.429961 18 O 3.007195 4.007960 3.123172 3.514865 2.326793 19 C 4.350176 5.393860 4.170487 4.493566 3.691290 20 H 4.968010 5.935569 4.853849 4.989962 4.308547 21 H 4.852439 5.908754 4.809046 5.309451 3.995005 22 H 4.498791 5.560291 3.954104 4.196986 4.122695 6 7 8 9 10 6 C 0.000000 7 H 4.167229 0.000000 8 H 1.096749 4.030997 0.000000 9 C 1.476360 5.574625 2.181349 0.000000 10 O 2.433244 6.242617 3.316042 1.210352 0.000000 11 O 2.314562 6.339460 2.414547 1.377793 2.266178 12 C 3.676920 7.732330 3.854540 2.414608 2.696157 13 H 4.296356 8.295005 4.286940 3.218459 3.657266 14 H 3.982270 8.117971 4.418762 2.554618 2.367111 15 H 4.106711 7.937503 4.211381 2.902093 3.094859 16 C 3.121799 2.175525 2.977876 4.262305 4.905561 17 O 3.521059 2.914326 3.033325 4.554544 5.346169 18 O 3.492906 3.028592 3.715365 4.319778 4.632206 19 C 4.198109 4.359531 4.363885 4.647987 4.838521 20 H 5.074005 4.857189 5.355075 5.470648 5.479629 21 H 4.658908 4.529482 4.569548 5.173109 5.535891 22 H 3.769002 4.967150 4.047503 3.897267 3.976274 11 12 13 14 15 11 O 0.000000 12 C 1.452430 0.000000 13 H 2.009250 1.095017 0.000000 14 H 2.112219 1.096469 1.815084 0.000000 15 H 2.063649 1.094222 1.813520 1.805250 0.000000 16 C 4.958063 6.217415 6.897061 6.677181 6.199509 17 O 4.932189 6.144499 6.723603 6.777362 6.014169 18 O 5.232611 6.321014 7.161722 6.618763 6.208214 19 C 5.393834 6.242929 7.138077 6.581419 5.883546 20 H 6.323697 7.099532 8.048231 7.331079 6.718400 21 H 5.692311 6.546213 7.349879 7.038422 6.101251 22 H 4.614151 5.314061 6.259608 5.605891 4.908952 16 17 18 19 20 16 C 0.000000 17 O 1.207335 0.000000 18 O 1.375978 2.268081 0.000000 19 C 2.417829 2.711632 1.453644 0.000000 20 H 3.211777 3.649068 2.012136 1.094902 0.000000 21 H 2.550693 2.360452 2.114737 1.096230 1.814580 22 H 2.922781 3.158801 2.060106 1.094753 1.813145 21 22 21 H 0.000000 22 H 1.807405 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4209682 0.5085393 0.4562193 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1211037913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000045 -0.000021 0.000040 Rot= 1.000000 0.000029 0.000017 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223037811723 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.72D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.03D-08 NDo= 69 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 -0.000102871 -0.000100492 -0.000056181 2 1 -0.000014888 -0.000007608 -0.000007046 3 6 -0.000104584 -0.000132120 -0.000024171 4 1 -0.000012716 -0.000005449 -0.000000561 5 6 -0.000012632 -0.000000262 -0.000057146 6 6 -0.000106516 -0.000157926 -0.000044009 7 1 -0.000004489 0.000010355 -0.000009759 8 1 -0.000006385 -0.000023667 -0.000007395 9 6 -0.000208437 0.000075477 -0.000098182 10 8 -0.000487229 0.000660602 -0.000101319 11 8 -0.000141966 -0.000213870 -0.000066299 12 6 -0.000248547 0.000166968 -0.000109808 13 1 0.000000220 -0.000009245 0.000002661 14 1 -0.000021828 0.000046593 0.000027921 15 1 -0.000034971 0.000035392 -0.000049694 16 6 0.000196025 -0.000029126 0.000056475 17 8 0.000615031 -0.000011589 0.000154391 18 8 0.000144195 -0.000112620 0.000087907 19 6 0.000419847 -0.000158233 0.000236901 20 1 0.000023022 -0.000002391 0.000010882 21 1 0.000064062 0.000003994 0.000007125 22 1 0.000045656 -0.000034782 0.000047307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660602 RMS 0.000163895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 44 Maximum DWI gradient std dev = 0.020416396 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.08520 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526763 1.944563 0.032406 2 1 0 1.734618 3.015811 -0.066149 3 6 0 0.276620 1.483595 -0.592531 4 1 0 0.211815 1.632292 -1.679617 5 6 0 2.367432 1.119631 0.663361 6 6 0 -0.699919 0.892286 0.105035 7 1 0 3.306809 1.446706 1.115277 8 1 0 -0.665928 0.754966 1.192560 9 6 0 -1.897580 0.341770 -0.560036 10 8 0 -2.091045 0.111496 -1.732426 11 8 0 -2.843759 0.072743 0.404708 12 6 0 -4.076714 -0.556266 -0.035463 13 1 0 -4.814266 -0.196872 0.689745 14 1 0 -4.330885 -0.255639 -1.058823 15 1 0 -3.934119 -1.639124 0.030824 16 6 0 2.086136 -0.330191 0.826294 17 8 0 1.782659 -0.930610 1.828831 18 8 0 2.229530 -0.948253 -0.394674 19 6 0 1.899172 -2.361802 -0.471015 20 1 0 2.583242 -2.740772 -1.237339 21 1 0 2.052470 -2.859020 0.493873 22 1 0 0.853956 -2.430432 -0.789210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095668 0.000000 3 C 1.471698 2.179569 0.000000 4 H 2.181198 2.614638 1.099121 0.000000 5 C 1.336166 2.127941 2.466015 3.224756 0.000000 6 C 2.463875 3.235063 1.337861 2.136317 3.126030 7 H 2.142202 2.515877 3.478507 4.174309 1.092536 8 H 2.751180 3.529645 2.146123 3.128823 3.100695 9 C 3.827017 4.537321 2.456006 2.714490 4.504675 10 O 4.423043 5.084017 2.964432 2.760213 5.160829 11 O 4.769044 5.463048 3.566757 4.014117 5.321597 12 C 6.136588 6.821455 4.839718 5.087682 6.695073 13 H 6.725064 7.333525 5.512288 5.849889 7.301415 14 H 6.351670 6.962623 4.946864 4.958406 7.051577 15 H 6.531772 7.335694 5.279230 5.551265 6.907994 16 C 2.473390 3.480768 2.928691 3.693779 1.485819 17 O 3.399888 4.378069 3.736245 4.620088 2.429767 18 O 3.007434 4.008324 3.125202 3.518730 2.326929 19 C 4.351654 5.395341 4.175466 4.501186 3.691402 20 H 4.967973 5.935494 4.856084 4.994292 4.308357 21 H 4.854248 5.910016 4.815830 5.318265 3.994695 22 H 4.502033 5.564166 3.961263 4.208432 4.123533 6 7 8 9 10 6 C 0.000000 7 H 4.169154 0.000000 8 H 1.096687 4.033252 0.000000 9 C 1.476406 5.577922 2.181579 0.000000 10 O 2.433337 6.247322 3.316709 1.210353 0.000000 11 O 2.314628 6.342095 2.414350 1.377811 2.266147 12 C 3.677062 7.736440 3.854975 2.414595 2.696010 13 H 4.296044 8.296643 4.285735 3.218563 3.657586 14 H 3.981985 8.121518 4.418366 2.554733 2.367575 15 H 4.107748 7.945403 4.214543 2.901818 3.093645 16 C 3.126783 2.175067 2.980868 4.271233 4.918433 17 O 3.529535 2.912700 3.039997 4.568346 5.364151 18 O 3.495564 3.029242 3.715366 4.327186 4.645430 19 C 4.204307 4.359185 4.365943 4.661818 4.861089 20 H 5.077423 4.857295 5.355529 5.480745 5.498136 21 H 4.668955 4.527558 4.575887 5.192174 5.563191 22 H 3.775534 4.967470 4.047743 3.912618 4.003010 11 12 13 14 15 11 O 0.000000 12 C 1.452440 0.000000 13 H 2.009188 1.095022 0.000000 14 H 2.112180 1.096469 1.815104 0.000000 15 H 2.063774 1.094216 1.813540 1.805210 0.000000 16 C 4.964268 6.226914 6.903040 6.688601 6.212049 17 O 4.943539 6.160193 6.734634 6.794818 6.034598 18 O 5.236383 6.328618 7.166282 6.630223 6.216826 19 C 5.402711 6.257865 7.148743 6.602654 5.899270 20 H 6.329654 7.111370 8.056562 7.349347 6.730368 21 H 5.707560 6.568849 7.367324 7.066518 6.127137 22 H 4.622167 5.328428 6.269357 5.628942 4.921818 16 17 18 19 20 16 C 0.000000 17 O 1.207345 0.000000 18 O 1.375982 2.268034 0.000000 19 C 2.417728 2.711305 1.453646 0.000000 20 H 3.211946 3.649523 2.012044 1.094908 0.000000 21 H 2.550807 2.360863 2.114686 1.096237 1.814606 22 H 2.922180 3.156912 2.060272 1.094730 1.813163 21 22 21 H 0.000000 22 H 1.807325 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4217464 0.5068733 0.4549057 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.9549077440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000050 -0.000026 0.000041 Rot= 1.000000 0.000029 0.000016 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223102680128 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.02D-08 NDo= 69 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 -0.000098477 -0.000099030 -0.000055487 2 1 -0.000014261 -0.000007550 -0.000006943 3 6 -0.000099470 -0.000129460 -0.000026118 4 1 -0.000011737 -0.000006112 -0.000001029 5 6 -0.000013300 -0.000002274 -0.000054526 6 6 -0.000106212 -0.000145162 -0.000044200 7 1 -0.000004561 0.000009782 -0.000009273 8 1 -0.000006797 -0.000021510 -0.000006949 9 6 -0.000203156 0.000077011 -0.000095720 10 8 -0.000470365 0.000642719 -0.000091591 11 8 -0.000137727 -0.000205547 -0.000067077 12 6 -0.000237317 0.000154950 -0.000104518 13 1 0.000001405 -0.000011367 0.000002001 14 1 -0.000020822 0.000044334 0.000029625 15 1 -0.000033078 0.000035834 -0.000048727 16 6 0.000187741 -0.000029319 0.000054825 17 8 0.000588264 -0.000010845 0.000147100 18 8 0.000141901 -0.000112034 0.000086716 19 6 0.000408338 -0.000153469 0.000229191 20 1 0.000021043 -0.000002025 0.000010301 21 1 0.000062894 0.000004593 0.000005178 22 1 0.000045692 -0.000033519 0.000047221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642719 RMS 0.000158248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.021912976 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.26239 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524575 1.942435 0.031150 2 1 0 1.730940 3.014033 -0.067965 3 6 0 0.274469 1.480759 -0.593131 4 1 0 0.208854 1.630626 -1.680080 5 6 0 2.367178 1.119606 0.662161 6 6 0 -0.702138 0.889276 0.104187 7 1 0 3.306138 1.449412 1.113168 8 1 0 -0.667522 0.749615 1.191333 9 6 0 -1.901830 0.343671 -0.561368 10 8 0 -2.098827 0.121838 -1.734799 11 8 0 -2.845942 0.069493 0.403977 12 6 0 -4.081773 -0.552845 -0.037639 13 1 0 -4.816030 -0.198159 0.693217 14 1 0 -4.338601 -0.242519 -1.057433 15 1 0 -3.941583 -1.636586 0.018480 16 6 0 2.090263 -0.330706 0.827253 17 8 0 1.792109 -0.930954 1.831498 18 8 0 2.231949 -0.949896 -0.393348 19 6 0 1.908177 -2.365159 -0.466093 20 1 0 2.589847 -2.741552 -1.235828 21 1 0 2.069504 -2.860336 0.498541 22 1 0 0.861543 -2.439658 -0.778168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095779 0.000000 3 C 1.471610 2.178999 0.000000 4 H 2.180976 2.613327 1.099192 0.000000 5 C 1.336115 2.127613 2.466904 3.225771 0.000000 6 C 2.464291 3.234826 1.337859 2.136145 3.128112 7 H 2.141916 2.514829 3.479002 4.174715 1.092624 8 H 2.752114 3.530728 2.146213 3.128774 3.102631 9 C 3.827189 4.535560 2.455659 2.713440 4.508162 10 O 4.422917 5.080378 2.963546 2.757684 5.165864 11 O 4.769521 5.462682 3.566912 4.014001 5.324098 12 C 6.136961 6.819911 4.839521 5.086712 6.698939 13 H 6.724861 7.332149 5.512408 5.850338 7.303146 14 H 6.351053 6.958701 4.946280 4.957389 7.055484 15 H 6.533639 7.335752 5.278921 5.548505 6.914577 16 C 2.474056 3.481064 2.931894 3.697735 1.485712 17 O 3.401352 4.378884 3.741446 4.625967 2.429578 18 O 3.007683 4.008693 3.127255 3.522454 2.327063 19 C 4.353134 5.396816 4.180458 4.508632 3.691507 20 H 4.967875 5.935351 4.858183 4.998243 4.308188 21 H 4.856132 5.911326 4.822759 5.327021 3.994411 22 H 4.505258 5.568033 3.968446 4.219794 4.124299 6 7 8 9 10 6 C 0.000000 7 H 4.171099 0.000000 8 H 1.096627 4.035566 0.000000 9 C 1.476452 5.581189 2.181804 0.000000 10 O 2.433428 6.251961 3.317377 1.210355 0.000000 11 O 2.314695 6.344700 2.414128 1.377828 2.266117 12 C 3.677195 7.740454 3.855371 2.414577 2.695854 13 H 4.295763 8.298221 4.284451 3.218715 3.657986 14 H 3.981732 8.125034 4.417930 2.554907 2.368158 15 H 4.108690 7.953062 4.217703 2.901419 3.092215 16 C 3.131882 2.174608 2.984129 4.280171 4.931266 17 O 3.538094 2.911087 3.046950 4.582102 5.382028 18 O 3.498422 3.029877 3.715707 4.334706 4.658725 19 C 4.210738 4.358820 4.368421 4.675788 4.883733 20 H 5.080917 4.857472 5.356287 5.490780 5.516488 21 H 4.679435 4.525590 4.582905 5.211580 5.590720 22 H 3.782255 4.967702 4.048264 3.928123 4.029912 11 12 13 14 15 11 O 0.000000 12 C 1.452449 0.000000 13 H 2.009116 1.095028 0.000000 14 H 2.112132 1.096468 1.815126 0.000000 15 H 2.063915 1.094211 1.813560 1.805168 0.000000 16 C 4.970458 6.236299 6.908866 6.700009 6.224356 17 O 4.954819 6.175689 6.745382 6.812156 6.054765 18 O 5.240215 6.336187 7.170756 6.641800 6.225242 19 C 5.411673 6.272764 7.159250 6.624011 5.914839 20 H 6.335514 7.122964 8.064557 7.367522 6.741945 21 H 5.723151 6.591678 7.384827 7.094916 6.153145 22 H 4.630200 5.342736 6.278864 5.652159 4.934531 16 17 18 19 20 16 C 0.000000 17 O 1.207353 0.000000 18 O 1.375987 2.267986 0.000000 19 C 2.417623 2.710968 1.453647 0.000000 20 H 3.212175 3.650088 2.011938 1.094914 0.000000 21 H 2.550983 2.361407 2.114625 1.096242 1.814635 22 H 2.921440 3.154759 2.060459 1.094707 1.813182 21 22 21 H 0.000000 22 H 1.807243 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4225246 0.5052175 0.4535947 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.7888656934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000055 -0.000030 0.000042 Rot= 1.000000 0.000029 0.000015 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223165321677 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-08 NDo= 69 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 -0.000094110 -0.000097420 -0.000054755 2 1 -0.000013637 -0.000007477 -0.000006839 3 6 -0.000094536 -0.000126644 -0.000027777 4 1 -0.000010810 -0.000006712 -0.000001443 5 6 -0.000013791 -0.000004152 -0.000052101 6 6 -0.000105639 -0.000132869 -0.000044136 7 1 -0.000004608 0.000009221 -0.000008821 8 1 -0.000007155 -0.000019447 -0.000006507 9 6 -0.000197786 0.000078286 -0.000093150 10 8 -0.000453523 0.000624586 -0.000082138 11 8 -0.000133460 -0.000197335 -0.000067689 12 6 -0.000226422 0.000143218 -0.000099612 13 1 0.000002621 -0.000013442 0.000001202 14 1 -0.000019798 0.000042046 0.000031359 15 1 -0.000031268 0.000036389 -0.000047766 16 6 0.000179620 -0.000029416 0.000053092 17 8 0.000561890 -0.000010020 0.000139975 18 8 0.000139465 -0.000111343 0.000085381 19 6 0.000396510 -0.000148777 0.000221606 20 1 0.000019010 -0.000001683 0.000009815 21 1 0.000061639 0.000005231 0.000003179 22 1 0.000045786 -0.000032240 0.000047122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624586 RMS 0.000152649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.023600741 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.43959 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522407 1.940269 0.029866 2 1 0 1.727298 3.012210 -0.069818 3 6 0 0.272351 1.477887 -0.593789 4 1 0 0.206027 1.628736 -1.680630 5 6 0 2.366903 1.119538 0.660970 6 6 0 -0.704422 0.886430 0.103314 7 1 0 3.305429 1.452066 1.111098 8 1 0 -0.669272 0.744624 1.190105 9 6 0 -1.906106 0.345661 -0.562693 10 8 0 -2.106604 0.132252 -1.737096 11 8 0 -2.848137 0.066259 0.403211 12 6 0 -4.086751 -0.549558 -0.039778 13 1 0 -4.817687 -0.199955 0.696842 14 1 0 -4.346379 -0.229373 -1.055805 15 1 0 -3.948782 -1.634070 0.005901 16 6 0 2.094353 -0.331245 0.828214 17 8 0 1.801457 -0.931292 1.834135 18 8 0 2.234412 -0.951583 -0.391999 19 6 0 1.917242 -2.368521 -0.461168 20 1 0 2.596263 -2.742289 -1.234524 21 1 0 2.086882 -2.861658 0.503090 22 1 0 0.869166 -2.448907 -0.766801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095890 0.000000 3 C 1.471524 2.178432 0.000000 4 H 2.180758 2.612084 1.099263 0.000000 5 C 1.336063 2.127288 2.467789 3.226726 0.000000 6 C 2.464698 3.234529 1.337856 2.135976 3.130233 7 H 2.141628 2.513783 3.479492 4.175074 1.092712 8 H 2.753030 3.531699 2.146300 3.128725 3.104659 9 C 3.827349 4.533767 2.455317 2.712411 4.511635 10 O 4.422759 5.076690 2.962653 2.755162 5.170853 11 O 4.770006 5.462325 3.567093 4.013932 5.326583 12 C 6.137323 6.818377 4.839342 5.085795 6.702729 13 H 6.724746 7.330935 5.512656 5.850999 7.304840 14 H 6.350487 6.954825 4.945793 4.956550 7.059394 15 H 6.535318 7.335635 5.278434 5.545514 6.920936 16 C 2.474724 3.481362 2.935088 3.701568 1.485606 17 O 3.402810 4.379697 3.746615 4.631708 2.429393 18 O 3.007944 4.009067 3.129333 3.526041 2.327196 19 C 4.354615 5.398286 4.185463 4.515906 3.691604 20 H 4.967716 5.935141 4.860143 5.001810 4.308041 21 H 4.858093 5.912685 4.829835 5.335718 3.994153 22 H 4.508466 5.571891 3.975654 4.231077 4.124990 6 7 8 9 10 6 C 0.000000 7 H 4.173065 0.000000 8 H 1.096566 4.037940 0.000000 9 C 1.476497 5.584425 2.182024 0.000000 10 O 2.433518 6.256533 3.318045 1.210357 0.000000 11 O 2.314764 6.347278 2.413884 1.377846 2.266085 12 C 3.677320 7.744374 3.855733 2.414553 2.695689 13 H 4.295516 8.299746 4.283093 3.218917 3.658468 14 H 3.981511 8.128522 4.417454 2.555143 2.368866 15 H 4.109535 7.960481 4.220866 2.900889 3.090558 16 C 3.137094 2.174149 2.987655 4.289114 4.944055 17 O 3.546729 2.909486 3.054173 4.595805 5.399792 18 O 3.501482 3.030496 3.716390 4.342335 4.672087 19 C 4.217401 4.358436 4.371319 4.689891 4.906443 20 H 5.084480 4.857723 5.357342 5.500738 5.534665 21 H 4.690348 4.523576 4.590604 5.231323 5.618474 22 H 3.789163 4.967843 4.049063 3.943780 4.056976 11 12 13 14 15 11 O 0.000000 12 C 1.452458 0.000000 13 H 2.009033 1.095033 0.000000 14 H 2.112074 1.096466 1.815150 0.000000 15 H 2.064072 1.094206 1.813582 1.805125 0.000000 16 C 4.976630 6.245568 6.914535 6.711404 6.236428 17 O 4.966023 6.190983 6.755839 6.829374 6.074668 18 O 5.244108 6.343720 7.175139 6.653499 6.233458 19 C 5.420714 6.287617 7.169584 6.645487 5.930245 20 H 6.341263 7.134295 8.072192 7.385592 6.753104 21 H 5.739084 6.614700 7.402383 7.123618 6.179273 22 H 4.638246 5.356977 6.288110 5.675541 4.947085 16 17 18 19 20 16 C 0.000000 17 O 1.207361 0.000000 18 O 1.375993 2.267937 0.000000 19 C 2.417513 2.710618 1.453648 0.000000 20 H 3.212466 3.650767 2.011818 1.094921 0.000000 21 H 2.551225 2.362089 2.114553 1.096246 1.814667 22 H 2.920556 3.152331 2.060668 1.094685 1.813202 21 22 21 H 0.000000 22 H 1.807157 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233026 0.5035723 0.4522868 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.6230345130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000060 -0.000035 0.000043 Rot= 1.000000 0.000028 0.000015 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223225759813 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.70D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-08 NDo= 69 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 -0.000089783 -0.000095670 -0.000053973 2 1 -0.000013022 -0.000007391 -0.000006731 3 6 -0.000089780 -0.000123678 -0.000029156 4 1 -0.000009934 -0.000007243 -0.000001803 5 6 -0.000014113 -0.000005870 -0.000049864 6 6 -0.000104815 -0.000121073 -0.000043848 7 1 -0.000004623 0.000008674 -0.000008406 8 1 -0.000007459 -0.000017482 -0.000006074 9 6 -0.000192313 0.000079308 -0.000090470 10 8 -0.000436719 0.000606217 -0.000072975 11 8 -0.000129156 -0.000189259 -0.000068136 12 6 -0.000215873 0.000131806 -0.000095064 13 1 0.000003872 -0.000015470 0.000000254 14 1 -0.000018758 0.000039718 0.000033129 15 1 -0.000029537 0.000037075 -0.000046799 16 6 0.000171659 -0.000029433 0.000051281 17 8 0.000535917 -0.000009127 0.000133014 18 8 0.000136875 -0.000110538 0.000083911 19 6 0.000384398 -0.000144167 0.000214144 20 1 0.000016926 -0.000001363 0.000009433 21 1 0.000060292 0.000005909 0.000001125 22 1 0.000045945 -0.000030941 0.000047009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606217 RMS 0.000147101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 47 Maximum DWI gradient std dev = 0.025506560 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.61678 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520261 1.938064 0.028553 2 1 0 1.723694 3.010342 -0.071709 3 6 0 0.270266 1.474979 -0.594501 4 1 0 0.203334 1.626627 -1.681266 5 6 0 2.366612 1.119429 0.659785 6 6 0 -0.706771 0.883750 0.102420 7 1 0 3.304685 1.454665 1.109059 8 1 0 -0.671177 0.739994 1.188879 9 6 0 -1.910406 0.347740 -0.564010 10 8 0 -2.114373 0.142734 -1.739314 11 8 0 -2.850343 0.063040 0.402413 12 6 0 -4.091645 -0.546408 -0.041884 13 1 0 -4.819233 -0.202278 0.700613 14 1 0 -4.354222 -0.216198 -1.053935 15 1 0 -3.955712 -1.631571 -0.006929 16 6 0 2.098405 -0.331808 0.829176 17 8 0 1.810700 -0.931622 1.836741 18 8 0 2.236920 -0.953315 -0.390628 19 6 0 1.926360 -2.371886 -0.456238 20 1 0 2.602469 -2.742989 -1.233429 21 1 0 2.104607 -2.862980 0.507513 22 1 0 0.876822 -2.458175 -0.755093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096001 0.000000 3 C 1.471439 2.177867 0.000000 4 H 2.180544 2.610907 1.099334 0.000000 5 C 1.336012 2.126965 2.468667 3.227622 0.000000 6 C 2.465098 3.234173 1.337853 2.135812 3.132393 7 H 2.141340 2.512742 3.479975 4.175388 1.092800 8 H 2.753930 3.532558 2.146383 3.128677 3.106778 9 C 3.827498 4.531941 2.454980 2.711404 4.515092 10 O 4.422570 5.072952 2.961753 2.752649 5.175793 11 O 4.770500 5.461977 3.567297 4.013909 5.329054 12 C 6.137675 6.816857 4.839180 5.084929 6.706448 13 H 6.724724 7.329891 5.513031 5.851873 7.306500 14 H 6.349975 6.951000 4.945407 4.955892 7.063310 15 H 6.536806 7.335340 5.277763 5.542285 6.927069 16 C 2.475392 3.481661 2.938270 3.705277 1.485502 17 O 3.404261 4.380506 3.751747 4.637309 2.429212 18 O 3.008219 4.009450 3.131439 3.529493 2.327328 19 C 4.356100 5.399752 4.190482 4.523010 3.691695 20 H 4.967497 5.934868 4.861960 5.004992 4.307918 21 H 4.860132 5.914094 4.837058 5.344358 3.993922 22 H 4.511655 5.575741 3.982889 4.242286 4.125603 6 7 8 9 10 6 C 0.000000 7 H 4.175051 0.000000 8 H 1.096507 4.040372 0.000000 9 C 1.476540 5.587631 2.182240 0.000000 10 O 2.433604 6.261037 3.318712 1.210359 0.000000 11 O 2.314835 6.349830 2.413620 1.377864 2.266053 12 C 3.677438 7.748204 3.856062 2.414523 2.695513 13 H 4.295304 8.301225 4.281664 3.219171 3.659036 14 H 3.981324 8.131985 4.416938 2.555443 2.369705 15 H 4.110282 7.967663 4.224033 2.900222 3.088664 16 C 3.142414 2.173691 2.991443 4.298060 4.956796 17 O 3.555433 2.907900 3.061655 4.609447 5.417435 18 O 3.504743 3.031098 3.717414 4.350071 4.685513 19 C 4.224292 4.358031 4.374631 4.704121 4.929211 20 H 5.088103 4.858051 5.358684 5.510605 5.552649 21 H 4.701694 4.521516 4.598984 5.251401 5.646445 22 H 3.796256 4.967887 4.050137 3.959585 4.084197 11 12 13 14 15 11 O 0.000000 12 C 1.452466 0.000000 13 H 2.008941 1.095040 0.000000 14 H 2.112007 1.096463 1.815177 0.000000 15 H 2.064246 1.094202 1.813605 1.805079 0.000000 16 C 4.982785 6.254720 6.920045 6.722788 6.248264 17 O 4.977145 6.206070 6.765998 6.846466 6.094305 18 O 5.248061 6.351215 7.179426 6.665319 6.241470 19 C 5.429829 6.302415 7.179730 6.667079 5.945479 20 H 6.346884 7.145342 8.079442 7.403543 6.763822 21 H 5.755360 6.637912 7.419985 7.152625 6.205521 22 H 4.646301 5.371144 6.297078 5.699087 4.959477 16 17 18 19 20 16 C 0.000000 17 O 1.207369 0.000000 18 O 1.376001 2.267887 0.000000 19 C 2.417397 2.710257 1.453649 0.000000 20 H 3.212820 3.651560 2.011684 1.094928 0.000000 21 H 2.551537 2.362916 2.114470 1.096248 1.814702 22 H 2.919522 3.149618 2.060899 1.094664 1.813224 21 22 21 H 0.000000 22 H 1.807068 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4240803 0.5019385 0.4509821 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4574754117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000065 -0.000039 0.000043 Rot= 1.000000 0.000028 0.000014 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223284018041 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=2.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.00D-08 NDo= 69 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 -0.000085500 -0.000093772 -0.000053144 2 1 -0.000012411 -0.000007291 -0.000006620 3 6 -0.000085208 -0.000120567 -0.000030258 4 1 -0.000009109 -0.000007714 -0.000002109 5 6 -0.000014283 -0.000007459 -0.000047797 6 6 -0.000103716 -0.000109774 -0.000043348 7 1 -0.000004616 0.000008140 -0.000008023 8 1 -0.000007709 -0.000015616 -0.000005651 9 6 -0.000186762 0.000080062 -0.000087710 10 8 -0.000419966 0.000587620 -0.000064111 11 8 -0.000124816 -0.000181315 -0.000068422 12 6 -0.000205667 0.000120722 -0.000090853 13 1 0.000005167 -0.000017444 -0.000000844 14 1 -0.000017696 0.000037351 0.000034939 15 1 -0.000027895 0.000037896 -0.000045824 16 6 0.000163859 -0.000029350 0.000049398 17 8 0.000510356 -0.000008174 0.000126217 18 8 0.000134141 -0.000109620 0.000082311 19 6 0.000372015 -0.000139635 0.000206800 20 1 0.000014792 -0.000001062 0.000009160 21 1 0.000058849 0.000006626 -0.000000989 22 1 0.000046177 -0.000029625 0.000046877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587620 RMS 0.000141605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 15 Maximum DWI gradient std dev = 0.027661046 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.79398 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518139 1.935822 0.027210 2 1 0 1.720130 3.008430 -0.073638 3 6 0 0.268212 1.472040 -0.595265 4 1 0 0.200771 1.624302 -1.681985 5 6 0 2.366305 1.119278 0.658604 6 6 0 -0.709183 0.881235 0.101507 7 1 0 3.303912 1.457210 1.107046 8 1 0 -0.673231 0.735723 1.187661 9 6 0 -1.914728 0.349909 -0.565315 10 8 0 -2.122133 0.153281 -1.741451 11 8 0 -2.852559 0.059838 0.401583 12 6 0 -4.096455 -0.543399 -0.043964 13 1 0 -4.820665 -0.205147 0.704523 14 1 0 -4.362133 -0.202991 -1.051813 15 1 0 -3.962370 -1.629087 -0.020028 16 6 0 2.102419 -0.332393 0.830135 17 8 0 1.819832 -0.931942 1.839314 18 8 0 2.239473 -0.955092 -0.389237 19 6 0 1.935525 -2.375256 -0.451302 20 1 0 2.608445 -2.743655 -1.232547 21 1 0 2.122680 -2.864300 0.511803 22 1 0 0.884508 -2.467460 -0.743031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096111 0.000000 3 C 1.471355 2.177305 0.000000 4 H 2.180333 2.609798 1.099405 0.000000 5 C 1.335960 2.126645 2.469539 3.228459 0.000000 6 C 2.465489 3.233759 1.337850 2.135651 3.134589 7 H 2.141051 2.511705 3.480453 4.175655 1.092888 8 H 2.754812 3.533307 2.146463 3.128629 3.108987 9 C 3.827634 4.530086 2.454649 2.710418 4.518534 10 O 4.422352 5.069168 2.960847 2.750149 5.180685 11 O 4.771004 5.461641 3.567525 4.013929 5.331512 12 C 6.138019 6.815354 4.839034 5.084112 6.710095 13 H 6.724800 7.329025 5.513535 5.852958 7.308129 14 H 6.349520 6.947228 4.945125 4.955422 7.067234 15 H 6.538103 7.334865 5.276903 5.538806 6.932978 16 C 2.476060 3.481961 2.941438 3.708863 1.485398 17 O 3.405703 4.381308 3.756838 4.642767 2.429035 18 O 3.008510 4.009842 3.133574 3.532814 2.327460 19 C 4.357588 5.401213 4.195514 4.529946 3.691778 20 H 4.967218 5.934531 4.863630 5.007787 4.307823 21 H 4.862249 5.915551 4.844429 5.352942 3.993719 22 H 4.514825 5.579581 3.990152 4.253427 4.126135 6 7 8 9 10 6 C 0.000000 7 H 4.177054 0.000000 8 H 1.096448 4.042859 0.000000 9 C 1.476583 5.590805 2.182450 0.000000 10 O 2.433689 6.265471 3.319375 1.210362 0.000000 11 O 2.314908 6.352359 2.413340 1.377882 2.266020 12 C 3.677548 7.751948 3.856360 2.414486 2.695325 13 H 4.295129 8.302662 4.280171 3.219479 3.659690 14 H 3.981173 8.135427 4.416381 2.555811 2.370681 15 H 4.110926 7.974608 4.227206 2.899413 3.086520 16 C 3.147840 2.173233 2.995485 4.307004 4.969484 17 O 3.564197 2.906330 3.069385 4.623020 5.434950 18 O 3.508204 3.031681 3.718778 4.357914 4.698998 19 C 4.231407 4.357605 4.378355 4.718470 4.952027 20 H 5.091776 4.858460 5.360305 5.520364 5.570421 21 H 4.713472 4.519410 4.608044 5.271810 5.674627 22 H 3.803532 4.967829 4.051482 3.975534 4.111571 11 12 13 14 15 11 O 0.000000 12 C 1.452475 0.000000 13 H 2.008838 1.095046 0.000000 14 H 2.111930 1.096459 1.815205 0.000000 15 H 2.064437 1.094197 1.813628 1.805031 0.000000 16 C 4.988919 6.263754 6.925392 6.734159 6.259861 17 O 4.988180 6.220945 6.775852 6.863430 6.113676 18 O 5.252073 6.358670 7.183611 6.677264 6.249275 19 C 5.439011 6.317152 7.189673 6.688784 5.960531 20 H 6.352363 7.156084 8.086280 7.421360 6.774074 21 H 5.771978 6.661314 7.437625 7.181940 6.231889 22 H 4.654358 5.385230 6.305749 5.722797 4.971704 16 17 18 19 20 16 C 0.000000 17 O 1.207376 0.000000 18 O 1.376011 2.267835 0.000000 19 C 2.417275 2.709882 1.453651 0.000000 20 H 3.213239 3.652472 2.011534 1.094936 0.000000 21 H 2.551920 2.363897 2.114376 1.096249 1.814740 22 H 2.918333 3.146610 2.061153 1.094643 1.813247 21 22 21 H 0.000000 22 H 1.806976 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4248575 0.5003165 0.4496813 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2922535861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000070 -0.000044 0.000044 Rot= 1.000000 0.000028 0.000013 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223340119863 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.01D-08 NDo= 69 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 -0.000081269 -0.000091733 -0.000052263 2 1 -0.000011808 -0.000007178 -0.000006505 3 6 -0.000080818 -0.000117319 -0.000031093 4 1 -0.000008334 -0.000008120 -0.000002361 5 6 -0.000014311 -0.000008905 -0.000045887 6 6 -0.000102354 -0.000098988 -0.000042660 7 1 -0.000004585 0.000007619 -0.000007670 8 1 -0.000007908 -0.000013847 -0.000005242 9 6 -0.000181128 0.000080546 -0.000084873 10 8 -0.000403281 0.000568811 -0.000055560 11 8 -0.000120438 -0.000173513 -0.000068553 12 6 -0.000195810 0.000109989 -0.000086953 13 1 0.000006511 -0.000019362 -0.000002101 14 1 -0.000016611 0.000034935 0.000036800 15 1 -0.000026344 0.000038870 -0.000044830 16 6 0.000156220 -0.000029175 0.000047450 17 8 0.000485216 -0.000007172 0.000119581 18 8 0.000131258 -0.000108580 0.000080589 19 6 0.000359384 -0.000135194 0.000199570 20 1 0.000012610 -0.000000778 0.000009003 21 1 0.000057308 0.000007383 -0.000003167 22 1 0.000046494 -0.000028288 0.000046725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568811 RMS 0.000136163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 15 Maximum DWI gradient std dev = 0.030103959 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.97118 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516042 1.933545 0.025838 2 1 0 1.716609 3.006477 -0.075607 3 6 0 0.266190 1.469071 -0.596079 4 1 0 0.198335 1.621765 -1.682783 5 6 0 2.365986 1.119086 0.657423 6 6 0 -0.711656 0.878887 0.100580 7 1 0 3.303114 1.459697 1.105052 8 1 0 -0.675433 0.731811 1.186456 9 6 0 -1.919069 0.352165 -0.566605 10 8 0 -2.129880 0.163891 -1.743506 11 8 0 -2.854784 0.056651 0.400721 12 6 0 -4.101180 -0.540534 -0.046020 13 1 0 -4.821978 -0.208581 0.708565 14 1 0 -4.370114 -0.189748 -1.049431 15 1 0 -3.968753 -1.626611 -0.033415 16 6 0 2.106393 -0.333001 0.831091 17 8 0 1.828849 -0.932250 1.841855 18 8 0 2.242069 -0.956915 -0.387826 19 6 0 1.944731 -2.378628 -0.446358 20 1 0 2.614168 -2.744294 -1.231880 21 1 0 2.141105 -2.865613 0.515954 22 1 0 0.892222 -2.476757 -0.730601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096221 0.000000 3 C 1.471274 2.176746 0.000000 4 H 2.180125 2.608755 1.099475 0.000000 5 C 1.335908 2.126327 2.470405 3.229236 0.000000 6 C 2.465872 3.233288 1.337846 2.135494 3.136822 7 H 2.140762 2.510673 3.480926 4.175877 1.092976 8 H 2.755678 3.533946 2.146541 3.128581 3.111284 9 C 3.827759 4.528202 2.454324 2.709453 4.521959 10 O 4.422104 5.065340 2.959939 2.747666 5.185526 11 O 4.771518 5.461318 3.567775 4.013988 5.333958 12 C 6.138356 6.813870 4.838904 5.083341 6.713673 13 H 6.724977 7.328345 5.514170 5.854251 7.309730 14 H 6.349127 6.943514 4.944949 4.955143 7.071170 15 H 6.539204 7.334209 5.275848 5.535068 6.938662 16 C 2.476728 3.482261 2.944593 3.712326 1.485296 17 O 3.407132 4.382103 3.761883 4.648080 2.428862 18 O 3.008819 4.010245 3.135742 3.536009 2.327591 19 C 4.359080 5.402671 4.200560 4.536716 3.691855 20 H 4.966882 5.934134 4.865150 5.010193 4.307756 21 H 4.864446 5.917058 4.851949 5.361470 3.993546 22 H 4.517977 5.583411 3.997445 4.264507 4.126582 6 7 8 9 10 6 C 0.000000 7 H 4.179076 0.000000 8 H 1.096389 4.045402 0.000000 9 C 1.476625 5.593949 2.182656 0.000000 10 O 2.433770 6.269834 3.320034 1.210365 0.000000 11 O 2.314985 6.354866 2.413046 1.377900 2.265986 12 C 3.677652 7.755608 3.856631 2.414441 2.695124 13 H 4.294995 8.304063 4.278616 3.219841 3.660434 14 H 3.981059 8.138851 4.415782 2.556249 2.371803 15 H 4.111466 7.981318 4.230389 2.898456 3.084114 16 C 3.153366 2.172777 2.999777 4.315942 4.982114 17 O 3.573013 2.904779 3.077348 4.636518 5.452328 18 O 3.511866 3.032246 3.720480 4.365859 4.712538 19 C 4.238742 4.357157 4.382484 4.732932 4.974882 20 H 5.095488 4.858954 5.362194 5.529999 5.587959 21 H 4.725681 4.517257 4.617782 5.292546 5.703013 22 H 3.810988 4.967664 4.053092 3.991623 4.139094 11 12 13 14 15 11 O 0.000000 12 C 1.452484 0.000000 13 H 2.008723 1.095053 0.000000 14 H 2.111843 1.096453 1.815237 0.000000 15 H 2.064648 1.094194 1.813653 1.804981 0.000000 16 C 4.995030 6.272667 6.930572 6.745520 6.271219 17 O 4.999121 6.235604 6.785392 6.880261 6.132778 18 O 5.256142 6.366083 7.187687 6.689338 6.256869 19 C 5.448253 6.331816 7.199396 6.710601 5.975394 20 H 6.357681 7.166500 8.092678 7.439032 6.783832 21 H 5.788938 6.684903 7.455296 7.211564 6.258377 22 H 4.662413 5.399229 6.314104 5.746673 4.983763 16 17 18 19 20 16 C 0.000000 17 O 1.207382 0.000000 18 O 1.376022 2.267781 0.000000 19 C 2.417148 2.709494 1.453652 0.000000 20 H 3.213724 3.653501 2.011370 1.094944 0.000000 21 H 2.552379 2.365039 2.114270 1.096249 1.814781 22 H 2.916982 3.143294 2.061432 1.094622 1.813272 21 22 21 H 0.000000 22 H 1.806880 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4256340 0.4987072 0.4483846 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.1274386695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000074 -0.000049 0.000044 Rot= 1.000000 0.000028 0.000013 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223394088792 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.68D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.01D-08 NDo= 69 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 -0.000077098 -0.000089560 -0.000051327 2 1 -0.000011213 -0.000007051 -0.000006385 3 6 -0.000076606 -0.000113939 -0.000031669 4 1 -0.000007610 -0.000008465 -0.000002561 5 6 -0.000014211 -0.000010211 -0.000044120 6 6 -0.000100732 -0.000088720 -0.000041807 7 1 -0.000004533 0.000007113 -0.000007345 8 1 -0.000008055 -0.000012178 -0.000004850 9 6 -0.000175416 0.000080760 -0.000081975 10 8 -0.000386677 0.000549801 -0.000047329 11 8 -0.000116023 -0.000165863 -0.000068531 12 6 -0.000186305 0.000099620 -0.000083343 13 1 0.000007913 -0.000021219 -0.000003525 14 1 -0.000015498 0.000032464 0.000038718 15 1 -0.000024885 0.000040009 -0.000043809 16 6 0.000148736 -0.000028911 0.000045440 17 8 0.000460506 -0.000006130 0.000113109 18 8 0.000128228 -0.000107416 0.000078753 19 6 0.000346531 -0.000130844 0.000192450 20 1 0.000010382 -0.000000509 0.000008971 21 1 0.000055662 0.000008179 -0.000005414 22 1 0.000046904 -0.000026930 0.000046546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549801 RMS 0.000130776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 13 Maximum DWI gradient std dev = 0.032877349 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 22.14837 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513971 1.931235 0.024435 2 1 0 1.713134 3.004483 -0.077616 3 6 0 0.264199 1.466075 -0.596940 4 1 0 0.196022 1.619023 -1.683659 5 6 0 2.365657 1.118853 0.656240 6 6 0 -0.714187 0.876706 0.099643 7 1 0 3.302295 1.462126 1.103073 8 1 0 -0.677775 0.728256 1.185267 9 6 0 -1.923429 0.354508 -0.567880 10 8 0 -2.137611 0.174558 -1.745477 11 8 0 -2.857015 0.053480 0.399828 12 6 0 -4.105817 -0.537813 -0.048058 13 1 0 -4.823169 -0.212598 0.712732 14 1 0 -4.378170 -0.176464 -1.046780 15 1 0 -3.974856 -1.624137 -0.047107 16 6 0 2.110327 -0.333630 0.832043 17 8 0 1.837747 -0.932544 1.844361 18 8 0 2.244709 -0.958784 -0.386396 19 6 0 1.953972 -2.382003 -0.441407 20 1 0 2.619618 -2.744911 -1.231429 21 1 0 2.159882 -2.866916 0.519956 22 1 0 0.899961 -2.486063 -0.717786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096331 0.000000 3 C 1.471194 2.176191 0.000000 4 H 2.179921 2.607777 1.099545 0.000000 5 C 1.335856 2.126013 2.471265 3.229956 0.000000 6 C 2.466247 3.232760 1.337843 2.135341 3.139089 7 H 2.140473 2.509647 3.481392 4.176054 1.093063 8 H 2.756527 3.534477 2.146615 3.128534 3.113666 9 C 3.827874 4.526291 2.454005 2.708511 4.525367 10 O 4.421827 5.061469 2.959028 2.745204 5.190315 11 O 4.772044 5.461010 3.568046 4.014085 5.336392 12 C 6.138687 6.812409 4.838789 5.082613 6.717184 13 H 6.725259 7.327858 5.514934 5.855749 7.311305 14 H 6.348797 6.939862 4.944885 4.955061 7.075121 15 H 6.540108 7.333368 5.274592 5.531059 6.944120 16 C 2.477395 3.482562 2.947731 3.715666 1.485196 17 O 3.408547 4.382888 3.766879 4.653244 2.428693 18 O 3.009148 4.010661 3.137944 3.539082 2.327723 19 C 4.360577 5.404126 4.205619 4.543324 3.691924 20 H 4.966487 5.933677 4.866516 5.012210 4.307721 21 H 4.866723 5.918614 4.859617 5.369945 3.993403 22 H 4.521109 5.587232 4.004771 4.275532 4.126940 6 7 8 9 10 6 C 0.000000 7 H 4.181115 0.000000 8 H 1.096332 4.047998 0.000000 9 C 1.476666 5.597061 2.182857 0.000000 10 O 2.433848 6.274126 3.320687 1.210369 0.000000 11 O 2.315065 6.357354 2.412742 1.377919 2.265952 12 C 3.677749 7.759187 3.856876 2.414389 2.694910 13 H 4.294903 8.305434 4.277006 3.220259 3.661270 14 H 3.980983 8.142260 4.415142 2.556763 2.373078 15 H 4.111899 7.987795 4.233585 2.897343 3.081434 16 C 3.158988 2.172322 3.004311 4.324870 4.994682 17 O 3.581870 2.903249 3.085533 4.649930 5.469560 18 O 3.515726 3.032789 3.722519 4.373905 4.726129 19 C 4.246292 4.356687 4.387012 4.747497 4.997765 20 H 5.099227 4.859538 5.364336 5.539491 5.605245 21 H 4.738316 4.515057 4.628196 5.313604 5.731596 22 H 3.818623 4.967387 4.054961 4.007848 4.166761 11 12 13 14 15 11 O 0.000000 12 C 1.452493 0.000000 13 H 2.008598 1.095061 0.000000 14 H 2.111744 1.096446 1.815271 0.000000 15 H 2.064878 1.094190 1.813679 1.804928 0.000000 16 C 5.001115 6.281458 6.935579 6.756869 6.282338 17 O 5.009961 6.250041 6.794609 6.896955 6.151611 18 O 5.260268 6.373451 7.191646 6.701542 6.264248 19 C 5.457550 6.346401 7.208883 6.732526 5.990061 20 H 6.362821 7.176567 8.098607 7.456544 6.793073 21 H 5.806238 6.708677 7.472989 7.241500 6.284988 22 H 4.670461 5.413135 6.322123 5.770715 4.995655 16 17 18 19 20 16 C 0.000000 17 O 1.207388 0.000000 18 O 1.376034 2.267727 0.000000 19 C 2.417013 2.709091 1.453653 0.000000 20 H 3.214275 3.654652 2.011190 1.094953 0.000000 21 H 2.552918 2.366351 2.114151 1.096246 1.814825 22 H 2.915463 3.139660 2.061735 1.094602 1.813298 21 22 21 H 0.000000 22 H 1.806780 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4264096 0.4971112 0.4470926 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9631045315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000079 -0.000054 0.000044 Rot= 1.000000 0.000027 0.000012 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223445948323 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-08 NDo= 69 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 -0.000072992 -0.000087252 -0.000050333 2 1 -0.000010627 -0.000006912 -0.000006260 3 6 -0.000072571 -0.000110434 -0.000032000 4 1 -0.000006934 -0.000008748 -0.000002709 5 6 -0.000013993 -0.000011379 -0.000042482 6 6 -0.000098850 -0.000078983 -0.000040808 7 1 -0.000004462 0.000006621 -0.000007046 8 1 -0.000008151 -0.000010608 -0.000004476 9 6 -0.000169640 0.000080699 -0.000079016 10 8 -0.000370170 0.000530607 -0.000039437 11 8 -0.000111564 -0.000158369 -0.000068367 12 6 -0.000177157 0.000089632 -0.000079996 13 1 0.000009380 -0.000023011 -0.000005124 14 1 -0.000014354 0.000029929 0.000040702 15 1 -0.000023523 0.000041327 -0.000042751 16 6 0.000141412 -0.000028557 0.000043374 17 8 0.000436233 -0.000005062 0.000106804 18 8 0.000125048 -0.000106122 0.000076813 19 6 0.000333484 -0.000126585 0.000185432 20 1 0.000008112 -0.000000252 0.000009073 21 1 0.000053907 0.000009014 -0.000007733 22 1 0.000047412 -0.000025554 0.000046337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530607 RMS 0.000125449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 13 Maximum DWI gradient std dev = 0.036030288 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 22.32557 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511928 1.928894 0.023003 2 1 0 1.709706 3.002450 -0.079667 3 6 0 0.262239 1.463055 -0.597845 4 1 0 0.193830 1.616081 -1.684610 5 6 0 2.365321 1.118579 0.655050 6 6 0 -0.716775 0.874692 0.098699 7 1 0 3.301462 1.464495 1.101100 8 1 0 -0.680254 0.725055 1.184099 9 6 0 -1.927803 0.356938 -0.569135 10 8 0 -2.145324 0.185280 -1.747363 11 8 0 -2.859252 0.050325 0.398905 12 6 0 -4.110366 -0.535240 -0.050080 13 1 0 -4.824231 -0.217219 0.717015 14 1 0 -4.386305 -0.163136 -1.043848 15 1 0 -3.980679 -1.621658 -0.061125 16 6 0 2.114220 -0.334279 0.832987 17 8 0 1.846520 -0.932822 1.846832 18 8 0 2.247392 -0.960699 -0.384950 19 6 0 1.963242 -2.385381 -0.436446 20 1 0 2.624770 -2.745512 -1.231196 21 1 0 2.179014 -2.868204 0.523800 22 1 0 0.907723 -2.495375 -0.704572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096440 0.000000 3 C 1.471116 2.175639 0.000000 4 H 2.179719 2.606864 1.099615 0.000000 5 C 1.335804 2.125702 2.472117 3.230617 0.000000 6 C 2.466615 3.232178 1.337839 2.135192 3.141389 7 H 2.140185 2.508626 3.481852 4.176186 1.093151 8 H 2.757360 3.534903 2.146686 3.128488 3.116133 9 C 3.827979 4.524354 2.453691 2.707591 4.528757 10 O 4.421524 5.057559 2.958117 2.742766 5.195050 11 O 4.772582 5.460718 3.568336 4.014216 5.338814 12 C 6.139014 6.810973 4.838688 5.081925 6.720629 13 H 6.725650 7.327571 5.515827 5.857450 7.312855 14 H 6.348536 6.936276 4.944934 4.955181 7.079089 15 H 6.540812 7.332339 5.273127 5.526769 6.949354 16 C 2.478060 3.482863 2.950852 3.718884 1.485097 17 O 3.409945 4.383661 3.771820 4.658259 2.428528 18 O 3.009498 4.011091 3.140182 3.542037 2.327854 19 C 4.362080 5.405580 4.210691 4.549772 3.691987 20 H 4.966035 5.933163 4.867723 5.013835 4.307718 21 H 4.869081 5.920220 4.867435 5.378368 3.993292 22 H 4.524222 5.591043 4.012133 4.286512 4.127206 6 7 8 9 10 6 C 0.000000 7 H 4.183169 0.000000 8 H 1.096275 4.050645 0.000000 9 C 1.476706 5.600141 2.183052 0.000000 10 O 2.433923 6.278344 3.321333 1.210373 0.000000 11 O 2.315149 6.359823 2.412430 1.377937 2.265915 12 C 3.677840 7.762689 3.857098 2.414328 2.694681 13 H 4.294855 8.306778 4.275347 3.220735 3.662200 14 H 3.980948 8.145658 4.414458 2.557354 2.374516 15 H 4.112223 7.994040 4.236797 2.896069 3.078465 16 C 3.164700 2.171869 3.009080 4.333783 5.007181 17 O 3.590761 2.901741 3.093924 4.663249 5.486639 18 O 3.519782 3.033311 3.724889 4.382048 4.739767 19 C 4.254050 4.356194 4.391930 4.762157 5.020668 20 H 5.102981 4.860214 5.366719 5.548823 5.622256 21 H 4.751377 4.512810 4.639281 5.334978 5.760368 22 H 3.826433 4.966992 4.057083 4.024206 4.194570 11 12 13 14 15 11 O 0.000000 12 C 1.452502 0.000000 13 H 2.008461 1.095069 0.000000 14 H 2.111633 1.096438 1.815307 0.000000 15 H 2.065128 1.094187 1.813707 1.804872 0.000000 16 C 5.007172 6.290125 6.940408 6.768207 6.293217 17 O 5.020693 6.264251 6.803491 6.913506 6.170174 18 O 5.264448 6.380771 7.195481 6.713881 6.271411 19 C 5.466893 6.360897 7.218115 6.754558 6.004525 20 H 6.367765 7.186264 8.104036 7.473884 6.801769 21 H 5.823876 6.732634 7.490694 7.271749 6.311722 22 H 4.678498 5.426942 6.329786 5.794927 5.007382 16 17 18 19 20 16 C 0.000000 17 O 1.207394 0.000000 18 O 1.376047 2.267670 0.000000 19 C 2.416872 2.708673 1.453655 0.000000 20 H 3.214895 3.655923 2.010995 1.094962 0.000000 21 H 2.553541 2.367841 2.114019 1.096243 1.814872 22 H 2.913770 3.135694 2.062063 1.094582 1.813326 21 22 21 H 0.000000 22 H 1.806677 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4271838 0.4955292 0.4458058 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.7993305319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000083 -0.000059 0.000044 Rot= 1.000000 0.000027 0.000011 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223495721862 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-08 NDo= 69 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 -0.000068958 -0.000084817 -0.000049281 2 1 -0.000010049 -0.000006760 -0.000006130 3 6 -0.000068706 -0.000106812 -0.000032098 4 1 -0.000006305 -0.000008971 -0.000002808 5 6 -0.000013671 -0.000012405 -0.000040959 6 6 -0.000096722 -0.000069782 -0.000039683 7 1 -0.000004371 0.000006145 -0.000006769 8 1 -0.000008198 -0.000009138 -0.000004123 9 6 -0.000163786 0.000080367 -0.000076031 10 8 -0.000353775 0.000511249 -0.000031875 11 8 -0.000107071 -0.000151044 -0.000068056 12 6 -0.000168370 0.000080035 -0.000076890 13 1 0.000010917 -0.000024733 -0.000006908 14 1 -0.000013174 0.000027318 0.000042760 15 1 -0.000022260 0.000042835 -0.000041643 16 6 0.000134233 -0.000028122 0.000041265 17 8 0.000412412 -0.000003974 0.000100659 18 8 0.000121717 -0.000104696 0.000074775 19 6 0.000320260 -0.000122433 0.000178516 20 1 0.000005802 -0.000000002 0.000009317 21 1 0.000052036 0.000009889 -0.000010130 22 1 0.000048041 -0.000024150 0.000046091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511249 RMS 0.000120183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.039625364 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 22.50276 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509914 1.926523 0.021540 2 1 0 1.706327 3.000380 -0.081760 3 6 0 0.260308 1.460015 -0.598791 4 1 0 0.191753 1.612945 -1.685630 5 6 0 2.364979 1.118266 0.653852 6 6 0 -0.719417 0.872845 0.097751 7 1 0 3.300617 1.466803 1.099129 8 1 0 -0.682865 0.722206 1.182955 9 6 0 -1.932190 0.359451 -0.570369 10 8 0 -2.153014 0.196053 -1.749160 11 8 0 -2.861492 0.047185 0.397954 12 6 0 -4.114825 -0.532816 -0.052093 13 1 0 -4.825158 -0.222463 0.721407 14 1 0 -4.394522 -0.149757 -1.040623 15 1 0 -3.986218 -1.619164 -0.075488 16 6 0 2.118071 -0.334949 0.833922 17 8 0 1.855164 -0.933082 1.849268 18 8 0 2.250117 -0.962661 -0.383489 19 6 0 1.972533 -2.388760 -0.431475 20 1 0 2.629601 -2.746103 -1.231181 21 1 0 2.198502 -2.869475 0.527476 22 1 0 0.915506 -2.504688 -0.690943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096548 0.000000 3 C 1.471039 2.175091 0.000000 4 H 2.179521 2.606015 1.099685 0.000000 5 C 1.335752 2.125394 2.472963 3.231222 0.000000 6 C 2.466974 3.231542 1.337834 2.135047 3.143720 7 H 2.139896 2.507611 3.482306 4.176275 1.093238 8 H 2.758177 3.535226 2.146755 3.128442 3.118680 9 C 3.828074 4.522394 2.453384 2.706693 4.532127 10 O 4.421194 5.053612 2.957207 2.740356 5.199732 11 O 4.773132 5.460445 3.568645 4.014378 5.341226 12 C 6.139337 6.809565 4.838599 5.081274 6.724008 13 H 6.726150 7.327489 5.516849 5.859347 7.314383 14 H 6.348346 6.932759 4.945101 4.955509 7.083077 15 H 6.541313 7.331118 5.271448 5.522185 6.954362 16 C 2.478724 3.483163 2.953954 3.721980 1.484999 17 O 3.411324 4.384421 3.776701 4.663120 2.428366 18 O 3.009872 4.011538 3.142459 3.544881 2.327987 19 C 4.363589 5.407032 4.215777 4.556064 3.692042 20 H 4.965526 5.932594 4.868767 5.015070 4.307751 21 H 4.871521 5.921875 4.875402 5.386740 3.993214 22 H 4.527315 5.594844 4.019532 4.297454 4.127377 6 7 8 9 10 6 C 0.000000 7 H 4.185238 0.000000 8 H 1.096219 4.053341 0.000000 9 C 1.476745 5.603188 2.183243 0.000000 10 O 2.433995 6.282488 3.321969 1.210377 0.000000 11 O 2.315237 6.362275 2.412114 1.377956 2.265878 12 C 3.677925 7.766116 3.857301 2.414259 2.694437 13 H 4.294853 8.308099 4.273643 3.221269 3.663224 14 H 3.980956 8.149047 4.413731 2.558029 2.376124 15 H 4.112433 8.000055 4.240027 2.894625 3.075195 16 C 3.170497 2.171419 3.014074 4.342677 5.019607 17 O 3.599674 2.900258 3.102505 4.676466 5.503555 18 O 3.524032 3.033809 3.727587 4.390284 4.753446 19 C 4.262011 4.355677 4.397229 4.776904 5.043579 20 H 5.106737 4.860986 5.369325 5.557974 5.638971 21 H 4.764857 4.510516 4.651031 5.356663 5.789320 22 H 3.834415 4.966473 4.059449 4.040693 4.222516 11 12 13 14 15 11 O 0.000000 12 C 1.452511 0.000000 13 H 2.008312 1.095077 0.000000 14 H 2.111510 1.096429 1.815347 0.000000 15 H 2.065399 1.094184 1.813735 1.804814 0.000000 16 C 5.013197 6.298664 6.945052 6.779535 6.303854 17 O 5.031309 6.278228 6.812030 6.929909 6.188467 18 O 5.268680 6.388042 7.199181 6.726357 6.278355 19 C 5.476274 6.375295 7.227073 6.776694 6.018780 20 H 6.372491 7.195566 8.108933 7.491037 6.809896 21 H 5.841850 6.756772 7.508400 7.302312 6.338580 22 H 4.686520 5.440647 6.337074 5.819310 5.018948 16 17 18 19 20 16 C 0.000000 17 O 1.207399 0.000000 18 O 1.376062 2.267612 0.000000 19 C 2.416723 2.708239 1.453656 0.000000 20 H 3.215584 3.657316 2.010785 1.094972 0.000000 21 H 2.554251 2.369521 2.113874 1.096237 1.814922 22 H 2.911897 3.131385 2.062417 1.094563 1.813356 21 22 21 H 0.000000 22 H 1.806570 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4279565 0.4939620 0.4445247 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.6362005409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000087 -0.000064 0.000044 Rot= 1.000000 0.000026 0.000011 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223543432776 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.01D-08 NDo= 69 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 -0.000064999 -0.000082262 -0.000048169 2 1 -0.000009482 -0.000006596 -0.000005993 3 6 -0.000065008 -0.000103076 -0.000031976 4 1 -0.000005725 -0.000009132 -0.000002859 5 6 -0.000013258 -0.000013292 -0.000039537 6 6 -0.000094350 -0.000061124 -0.000038456 7 1 -0.000004264 0.000005684 -0.000006514 8 1 -0.000008196 -0.000007768 -0.000003793 9 6 -0.000157872 0.000079764 -0.000073023 10 8 -0.000337505 0.000491742 -0.000024658 11 8 -0.000102541 -0.000143888 -0.000067607 12 6 -0.000159949 0.000070837 -0.000073999 13 1 0.000012534 -0.000026380 -0.000008889 14 1 -0.000011953 0.000024623 0.000044898 15 1 -0.000021101 0.000044550 -0.000040473 16 6 0.000127200 -0.000027602 0.000039118 17 8 0.000389048 -0.000002880 0.000094678 18 8 0.000118238 -0.000103137 0.000072650 19 6 0.000306888 -0.000118385 0.000171693 20 1 0.000003457 0.000000243 0.000009713 21 1 0.000050044 0.000010800 -0.000012607 22 1 0.000048793 -0.000022720 0.000045802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491742 RMS 0.000114982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 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 11 Maximum DWI gradient std dev = 0.043727220 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 22.67996 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507931 1.924125 0.020048 2 1 0 1.703002 2.998275 -0.083895 3 6 0 0.258407 1.456956 -0.599776 4 1 0 0.189788 1.609623 -1.686718 5 6 0 2.364634 1.117913 0.652641 6 6 0 -0.722109 0.871163 0.096802 7 1 0 3.299765 1.469049 1.097153 8 1 0 -0.685599 0.719702 1.181837 9 6 0 -1.936587 0.362047 -0.571580 10 8 0 -2.160680 0.206872 -1.750870 11 8 0 -2.863733 0.044060 0.396975 12 6 0 -4.119192 -0.530542 -0.054098 13 1 0 -4.825944 -0.228350 0.725900 14 1 0 -4.402827 -0.136324 -1.037092 15 1 0 -3.991472 -1.616644 -0.090216 16 6 0 2.121879 -0.335637 0.834847 17 8 0 1.863671 -0.933323 1.851667 18 8 0 2.252884 -0.964669 -0.382013 19 6 0 1.981839 -2.392141 -0.426492 20 1 0 2.634088 -2.746691 -1.231384 21 1 0 2.218345 -2.870723 0.530975 22 1 0 0.923311 -2.513997 -0.676885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096656 0.000000 3 C 1.470965 2.174546 0.000000 4 H 2.179326 2.605228 1.099753 0.000000 5 C 1.335700 2.125090 2.473801 3.231770 0.000000 6 C 2.467327 3.230855 1.337830 2.134906 3.146081 7 H 2.139608 2.506604 3.482754 4.176321 1.093324 8 H 2.758979 3.535447 2.146820 3.128397 3.121305 9 C 3.828160 4.520413 2.453084 2.705817 4.535477 10 O 4.420839 5.049632 2.956301 2.737979 5.204357 11 O 4.773695 5.460191 3.568970 4.014567 5.343627 12 C 6.139658 6.808185 4.838522 5.080656 6.727324 13 H 6.726763 7.327620 5.517998 5.861436 7.315887 14 H 6.348232 6.929317 4.945391 4.956052 7.087089 15 H 6.541608 7.329703 5.269548 5.517295 6.959146 16 C 2.479386 3.483463 2.957036 3.724956 1.484902 17 O 3.412681 4.385166 3.781518 4.667828 2.428208 18 O 3.010272 4.012003 3.144777 3.547618 2.328120 19 C 4.365105 5.408485 4.220876 4.562207 3.692091 20 H 4.964961 5.931972 4.869645 5.015915 4.307821 21 H 4.874044 5.923579 4.883520 5.395063 3.993171 22 H 4.530389 5.598634 4.026974 4.308371 4.127448 6 7 8 9 10 6 C 0.000000 7 H 4.187320 0.000000 8 H 1.096164 4.056085 0.000000 9 C 1.476783 5.606202 2.183428 0.000000 10 O 2.434063 6.286557 3.322594 1.210381 0.000000 11 O 2.315330 6.364711 2.411797 1.377975 2.265839 12 C 3.678005 7.769471 3.857487 2.414181 2.694176 13 H 4.294898 8.309401 4.271901 3.221864 3.664346 14 H 3.981008 8.152432 4.412959 2.558792 2.377915 15 H 4.112528 8.005840 4.243280 2.893006 3.071608 16 C 3.176373 2.170970 3.019284 4.351545 5.031954 17 O 3.608598 2.898801 3.111261 4.689570 5.520300 18 O 3.528473 3.034284 3.730605 4.398610 4.767161 19 C 4.270167 4.355136 4.402899 4.791729 5.066489 20 H 5.110480 4.861859 5.372136 5.566926 5.655369 21 H 4.778754 4.508176 4.663440 5.378651 5.818442 22 H 3.842565 4.965824 4.062051 4.057307 4.250597 11 12 13 14 15 11 O 0.000000 12 C 1.452520 0.000000 13 H 2.008151 1.095086 0.000000 14 H 2.111373 1.096418 1.815389 0.000000 15 H 2.065693 1.094182 1.813766 1.804753 0.000000 16 C 5.019185 6.307074 6.949505 6.790851 6.314252 17 O 5.041800 6.291965 6.820212 6.946159 6.206491 18 O 5.272961 6.395260 7.202738 6.738973 6.285077 19 C 5.485685 6.389587 7.235738 6.798934 6.032820 20 H 6.376980 7.204451 8.113265 7.507991 6.817427 21 H 5.860156 6.781087 7.526097 7.333191 6.365565 22 H 4.694521 5.454246 6.343967 5.843870 5.030359 16 17 18 19 20 16 C 0.000000 17 O 1.207403 0.000000 18 O 1.376079 2.267552 0.000000 19 C 2.416567 2.707788 1.453657 0.000000 20 H 3.216341 3.658831 2.010560 1.094982 0.000000 21 H 2.555055 2.371400 2.113713 1.096229 1.814975 22 H 2.909838 3.126721 2.062797 1.094545 1.813387 21 22 21 H 0.000000 22 H 1.806459 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4287272 0.4924104 0.4432499 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.4738037744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000092 -0.000069 0.000044 Rot= 1.000000 0.000026 0.000010 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223589104278 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-08 NDo= 69 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 -0.000061122 -0.000079587 -0.000046997 2 1 -0.000008924 -0.000006421 -0.000005851 3 6 -0.000061471 -0.000099234 -0.000031648 4 1 -0.000005189 -0.000009235 -0.000002865 5 6 -0.000012764 -0.000014044 -0.000038200 6 6 -0.000091741 -0.000053016 -0.000037143 7 1 -0.000004142 0.000005239 -0.000006277 8 1 -0.000008148 -0.000006499 -0.000003487 9 6 -0.000151897 0.000078894 -0.000069996 10 8 -0.000321379 0.000472107 -0.000017799 11 8 -0.000097974 -0.000136915 -0.000067029 12 6 -0.000151900 0.000062050 -0.000071302 13 1 0.000014238 -0.000027945 -0.000011078 14 1 -0.000010685 0.000021828 0.000047126 15 1 -0.000020047 0.000046485 -0.000039227 16 6 0.000120312 -0.000027003 0.000036957 17 8 0.000366154 -0.000001785 0.000088855 18 8 0.000114607 -0.000101441 0.000070438 19 6 0.000293392 -0.000114451 0.000164957 20 1 0.000001081 0.000000486 0.000010269 21 1 0.000047923 0.000011749 -0.000015165 22 1 0.000049679 -0.000021264 0.000045462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472107 RMS 0.000109850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 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 11 Maximum DWI gradient std dev = 0.048415717 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 22.85715 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505980 1.921702 0.018524 2 1 0 1.699732 2.996137 -0.086074 3 6 0 0.256535 1.453884 -0.600796 4 1 0 0.187929 1.606123 -1.687867 5 6 0 2.364289 1.117521 0.651416 6 6 0 -0.724849 0.869644 0.095856 7 1 0 3.298913 1.471231 1.095167 8 1 0 -0.688451 0.717539 1.180750 9 6 0 -1.940990 0.364724 -0.572765 10 8 0 -2.168319 0.217733 -1.752489 11 8 0 -2.865971 0.040948 0.395969 12 6 0 -4.123466 -0.528419 -0.056100 13 1 0 -4.826579 -0.234901 0.730484 14 1 0 -4.411223 -0.122831 -1.033239 15 1 0 -3.996439 -1.614085 -0.105329 16 6 0 2.125641 -0.336342 0.835759 17 8 0 1.872038 -0.933541 1.854027 18 8 0 2.255690 -0.966723 -0.380525 19 6 0 1.991154 -2.395522 -0.421496 20 1 0 2.638206 -2.747282 -1.231804 21 1 0 2.238545 -2.871945 0.534285 22 1 0 0.931137 -2.523300 -0.662381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096764 0.000000 3 C 1.470892 2.174005 0.000000 4 H 2.179133 2.604501 1.099822 0.000000 5 C 1.335648 2.124789 2.474631 3.232263 0.000000 6 C 2.467671 3.230118 1.337825 2.134768 3.148470 7 H 2.139321 2.505604 3.483195 4.176325 1.093411 8 H 2.759765 3.535572 2.146884 3.128353 3.124004 9 C 3.828238 4.518413 2.452789 2.704963 4.538805 10 O 4.420460 5.045621 2.955399 2.735637 5.208926 11 O 4.774270 5.459959 3.569310 4.014780 5.346015 12 C 6.139978 6.806837 4.838454 5.080066 6.730577 13 H 6.727490 7.327968 5.519271 5.863709 7.317368 14 H 6.348197 6.925955 4.945807 4.956816 7.091128 15 H 6.541693 7.328089 5.267420 5.512088 6.963706 16 C 2.480044 3.483762 2.960095 3.727814 1.484808 17 O 3.414013 4.385893 3.786266 4.672380 2.428053 18 O 3.010699 4.012487 3.147139 3.550256 2.328255 19 C 4.366628 5.409938 4.225989 4.568204 3.692133 20 H 4.964340 5.931298 4.870352 5.016372 4.307929 21 H 4.876650 5.925331 4.891786 5.403340 3.993165 22 H 4.533445 5.602415 4.034461 4.319273 4.127416 6 7 8 9 10 6 C 0.000000 7 H 4.189414 0.000000 8 H 1.096110 4.058872 0.000000 9 C 1.476820 5.609183 2.183608 0.000000 10 O 2.434127 6.290550 3.323207 1.210386 0.000000 11 O 2.315429 6.367133 2.411483 1.377993 2.265798 12 C 3.678080 7.772755 3.857660 2.414094 2.693897 13 H 4.294993 8.310686 4.270127 3.222519 3.665566 14 H 3.981107 8.155816 4.412142 2.559648 2.379900 15 H 4.112504 8.011399 4.246558 2.891203 3.067689 16 C 3.182319 2.170525 3.024699 4.360382 5.044217 17 O 3.617522 2.897373 3.120172 4.702552 5.536865 18 O 3.533100 3.034732 3.733937 4.407021 4.780907 19 C 4.278509 4.354570 4.408926 4.806621 5.089387 20 H 5.114193 4.862836 5.375132 5.575657 5.671429 21 H 4.793059 4.505790 4.676497 5.400935 5.847725 22 H 3.850881 4.965039 4.064879 4.074043 4.278810 11 12 13 14 15 11 O 0.000000 12 C 1.452529 0.000000 13 H 2.007978 1.095096 0.000000 14 H 2.111223 1.096406 1.815433 0.000000 15 H 2.066009 1.094180 1.813798 1.804689 0.000000 16 C 5.025133 6.315351 6.953757 6.802157 6.324408 17 O 5.052157 6.305456 6.828024 6.962250 6.224246 18 O 5.277287 6.402421 7.206139 6.751735 6.291576 19 C 5.495117 6.403762 7.244089 6.821275 6.046642 20 H 6.381210 7.212894 8.116997 7.524734 6.824338 21 H 5.878789 6.805575 7.543770 7.364385 6.392678 22 H 4.702500 5.467736 6.350444 5.868611 5.041625 16 17 18 19 20 16 C 0.000000 17 O 1.207407 0.000000 18 O 1.376096 2.267491 0.000000 19 C 2.416402 2.707320 1.453659 0.000000 20 H 3.217168 3.660467 2.010319 1.094993 0.000000 21 H 2.555957 2.373490 2.113538 1.096220 1.815031 22 H 2.907585 3.121688 2.063205 1.094527 1.813421 21 22 21 H 0.000000 22 H 1.806344 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294954 0.4908752 0.4419820 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.3122352422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000096 -0.000073 0.000044 Rot= 1.000000 0.000025 0.000009 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223632759470 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-08 NDo= 69 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 -0.000057328 -0.000076806 -0.000045765 2 1 -0.000008378 -0.000006235 -0.000005702 3 6 -0.000058084 -0.000095297 -0.000031135 4 1 -0.000004697 -0.000009279 -0.000002830 5 6 -0.000012203 -0.000014650 -0.000036938 6 6 -0.000088914 -0.000045454 -0.000035764 7 1 -0.000004007 0.000004811 -0.000006054 8 1 -0.000008055 -0.000005328 -0.000003207 9 6 -0.000145867 0.000077757 -0.000066982 10 8 -0.000305405 0.000452371 -0.000011283 11 8 -0.000093375 -0.000130132 -0.000066323 12 6 -0.000144229 0.000053675 -0.000068774 13 1 0.000016035 -0.000029419 -0.000013490 14 1 -0.000009363 0.000018920 0.000049451 15 1 -0.000019103 0.000048655 -0.000037886 16 6 0.000113562 -0.000026338 0.000034748 17 8 0.000343735 -0.000000705 0.000083214 18 8 0.000110822 -0.000099604 0.000068167 19 6 0.000279801 -0.000110627 0.000158300 20 1 -0.000001320 0.000000730 0.000010996 21 1 0.000045666 0.000012733 -0.000017806 22 1 0.000050707 -0.000019777 0.000045061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452371 RMS 0.000104793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 20 Maximum DWI gradient std dev = 0.053782187 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 23.03435 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504062 1.919257 0.016971 2 1 0 1.696519 2.993969 -0.088296 3 6 0 0.254692 1.450802 -0.601848 4 1 0 0.186172 1.602455 -1.689076 5 6 0 2.363945 1.117091 0.650174 6 6 0 -0.727632 0.868289 0.094915 7 1 0 3.298062 1.473347 1.093164 8 1 0 -0.691414 0.715710 1.179694 9 6 0 -1.945398 0.367479 -0.573922 10 8 0 -2.175927 0.228631 -1.754017 11 8 0 -2.868205 0.037850 0.394937 12 6 0 -4.127645 -0.526449 -0.058102 13 1 0 -4.827055 -0.242137 0.735149 14 1 0 -4.419716 -0.109273 -1.029048 15 1 0 -4.001119 -1.611475 -0.120848 16 6 0 2.129357 -0.337065 0.836658 17 8 0 1.880256 -0.933736 1.856349 18 8 0 2.258535 -0.968824 -0.379026 19 6 0 2.000470 -2.398904 -0.416487 20 1 0 2.641931 -2.747882 -1.232438 21 1 0 2.259098 -2.873137 0.537393 22 1 0 0.938985 -2.532590 -0.647418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096871 0.000000 3 C 1.470820 2.173469 0.000000 4 H 2.178943 2.603834 1.099890 0.000000 5 C 1.335596 2.124491 2.475454 3.232702 0.000000 6 C 2.468009 3.229333 1.337820 2.134634 3.150883 7 H 2.139034 2.504611 3.483630 4.176289 1.093496 8 H 2.760537 3.535602 2.146944 3.128309 3.126773 9 C 3.828308 4.516396 2.452501 2.704131 4.542110 10 O 4.420060 5.041582 2.954505 2.733335 5.213437 11 O 4.774858 5.459749 3.569664 4.015012 5.348392 12 C 6.140296 6.805522 4.838394 5.079501 6.733767 13 H 6.728331 7.328538 5.520666 5.866160 7.318825 14 H 6.348246 6.922677 4.946354 4.957807 7.095196 15 H 6.541566 7.326271 5.265057 5.506550 6.968040 16 C 2.480699 3.484059 2.963130 3.730554 1.484714 17 O 3.415319 4.386601 3.790939 4.676775 2.427902 18 O 3.011156 4.012993 3.149545 3.552801 2.328391 19 C 4.368160 5.411393 4.231116 4.574061 3.692168 20 H 4.963664 5.930575 4.870883 5.016443 4.308077 21 H 4.879340 5.927133 4.900200 5.411572 3.993198 22 H 4.536482 5.606187 4.041998 4.330171 4.127279 6 7 8 9 10 6 C 0.000000 7 H 4.191517 0.000000 8 H 1.096056 4.061702 0.000000 9 C 1.476856 5.612129 2.183784 0.000000 10 O 2.434187 6.294467 3.323806 1.210391 0.000000 11 O 2.315533 6.369539 2.411174 1.378012 2.265756 12 C 3.678150 7.775971 3.857821 2.413997 2.693599 13 H 4.295138 8.311955 4.268328 3.223236 3.666886 14 H 3.981256 8.159201 4.411278 2.560602 2.382089 15 H 4.112359 8.016733 4.249865 2.889209 3.063423 16 C 3.188330 2.170082 3.030307 4.369181 5.056390 17 O 3.626435 2.895976 3.129220 4.715401 5.553239 18 O 3.537909 3.035154 3.737574 4.415512 4.794680 19 C 4.287030 4.353977 4.415298 4.821570 5.112262 20 H 5.117862 4.863919 5.378294 5.584148 5.687128 21 H 4.807766 4.503359 4.690191 5.423504 5.877157 22 H 3.859358 4.964112 4.067923 4.090901 4.307154 11 12 13 14 15 11 O 0.000000 12 C 1.452538 0.000000 13 H 2.007793 1.095106 0.000000 14 H 2.111058 1.096393 1.815481 0.000000 15 H 2.066350 1.094179 1.813832 1.804622 0.000000 16 C 5.031034 6.323491 6.957801 6.813450 6.334326 17 O 5.062370 6.318693 6.835454 6.978173 6.241732 18 O 5.281655 6.409523 7.209373 6.764643 6.297852 19 C 5.504559 6.417813 7.252104 6.843714 6.060241 20 H 6.385159 7.220872 8.120093 7.541252 6.830606 21 H 5.897743 6.830231 7.561405 7.395893 6.419922 22 H 4.710452 5.481116 6.356484 5.893537 5.052758 16 17 18 19 20 16 C 0.000000 17 O 1.207410 0.000000 18 O 1.376115 2.267427 0.000000 19 C 2.416229 2.706834 1.453661 0.000000 20 H 3.218063 3.662223 2.010063 1.095004 0.000000 21 H 2.556962 2.375803 2.113346 1.096208 1.815090 22 H 2.905134 3.116276 2.063641 1.094510 1.813456 21 22 21 H 0.000000 22 H 1.806225 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4302606 0.4893574 0.4407217 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.1515957950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000100 -0.000078 0.000044 Rot= 1.000000 0.000024 0.000009 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223674421208 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.00D-08 NDo= 69 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 -0.000053625 -0.000073908 -0.000044481 2 1 -0.000007841 -0.000006037 -0.000005548 3 6 -0.000054854 -0.000091256 -0.000030437 4 1 -0.000004251 -0.000009264 -0.000002755 5 6 -0.000011592 -0.000015159 -0.000035725 6 6 -0.000085836 -0.000038444 -0.000034333 7 1 -0.000003862 0.000004397 -0.000005847 8 1 -0.000007916 -0.000004261 -0.000002949 9 6 -0.000139817 0.000076349 -0.000063985 10 8 -0.000289601 0.000432546 -0.000005133 11 8 -0.000088749 -0.000123524 -0.000065509 12 6 -0.000136931 0.000045706 -0.000066389 13 1 0.000017935 -0.000030794 -0.000016131 14 1 -0.000007978 0.000015888 0.000051877 15 1 -0.000018281 0.000051067 -0.000036441 16 6 0.000106961 -0.000025570 0.000032547 17 8 0.000321798 0.000000354 0.000077733 18 8 0.000106892 -0.000097635 0.000065825 19 6 0.000266133 -0.000106919 0.000151717 20 1 -0.000003739 0.000000978 0.000011901 21 1 0.000043267 0.000013750 -0.000020531 22 1 0.000051886 -0.000018261 0.000044592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432546 RMS 0.000099815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 17 Maximum DWI gradient std dev = 0.059934221 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 23.21154 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502178 1.916793 0.015387 2 1 0 1.693368 2.991772 -0.090562 3 6 0 0.252875 1.447714 -0.602930 4 1 0 0.184511 1.598630 -1.690338 5 6 0 2.363604 1.116625 0.648911 6 6 0 -0.730455 0.867092 0.093981 7 1 0 3.297219 1.475397 1.091138 8 1 0 -0.694477 0.714205 1.178673 9 6 0 -1.949805 0.370310 -0.575050 10 8 0 -2.183501 0.239563 -1.755452 11 8 0 -2.870430 0.034762 0.393881 12 6 0 -4.131726 -0.524630 -0.060108 13 1 0 -4.827362 -0.250078 0.739888 14 1 0 -4.428311 -0.095644 -1.024500 15 1 0 -4.005513 -1.608795 -0.136795 16 6 0 2.133025 -0.337802 0.837540 17 8 0 1.888321 -0.933905 1.858631 18 8 0 2.261418 -0.970971 -0.377516 19 6 0 2.009780 -2.402285 -0.411463 20 1 0 2.645237 -2.748499 -1.233285 21 1 0 2.280005 -2.874294 0.540288 22 1 0 0.946857 -2.541863 -0.631980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096977 0.000000 3 C 1.470751 2.172936 0.000000 4 H 2.178755 2.603224 1.099957 0.000000 5 C 1.335544 2.124197 2.476268 3.233089 0.000000 6 C 2.468340 3.228504 1.337814 2.134503 3.153318 7 H 2.138749 2.503627 3.484059 4.176213 1.093581 8 H 2.761294 3.535543 2.147002 3.128266 3.129608 9 C 3.828370 4.514366 2.452219 2.703321 4.545390 10 O 4.419638 5.037521 2.953619 2.731077 5.217889 11 O 4.775458 5.459564 3.570028 4.015260 5.350755 12 C 6.140613 6.804243 4.838339 5.078955 6.736894 13 H 6.729287 7.329335 5.522179 5.868780 7.320255 14 H 6.348383 6.919489 4.947037 4.959035 7.099296 15 H 6.541222 7.324247 5.262452 5.500670 6.972151 16 C 2.481351 3.484355 2.966140 3.733181 1.484623 17 O 3.416596 4.387288 3.795533 4.681013 2.427753 18 O 3.011643 4.013521 3.151998 3.555263 2.328529 19 C 4.369702 5.412850 4.236257 4.579788 3.692196 20 H 4.962934 5.929804 4.871236 5.016134 4.308266 21 H 4.882115 5.928983 4.908763 5.419764 3.993272 22 H 4.539502 5.609949 4.049591 4.341081 4.127032 6 7 8 9 10 6 C 0.000000 7 H 4.193629 0.000000 8 H 1.096004 4.064568 0.000000 9 C 1.476892 5.615040 2.183954 0.000000 10 O 2.434243 6.298306 3.324390 1.210396 0.000000 11 O 2.315643 6.371930 2.410874 1.378031 2.265712 12 C 3.678216 7.779120 3.857975 2.413889 2.693282 13 H 4.295335 8.313210 4.266510 3.224015 3.668306 14 H 3.981456 8.162592 4.410367 2.561661 2.384497 15 H 4.112089 8.021843 4.253204 2.887015 3.058792 16 C 3.194397 2.169643 3.036092 4.377937 5.068467 17 O 3.635322 2.894611 3.138384 4.728106 5.569412 18 O 3.542893 3.035547 3.741505 4.424077 4.808472 19 C 4.295718 4.353358 4.421996 4.836565 5.135102 20 H 5.121468 4.865112 5.381593 5.592374 5.702445 21 H 4.822866 4.500885 4.704509 5.446350 5.906726 22 H 3.867993 4.963036 4.071170 4.107876 4.335627 11 12 13 14 15 11 O 0.000000 12 C 1.452548 0.000000 13 H 2.007595 1.095116 0.000000 14 H 2.110878 1.096377 1.815532 0.000000 15 H 2.066715 1.094178 1.813869 1.804551 0.000000 16 C 5.036883 6.331491 6.961624 6.824731 6.344005 17 O 5.072426 6.331669 6.842484 6.993923 6.258951 18 O 5.286058 6.416562 7.212425 6.777703 6.303903 19 C 5.514003 6.431729 7.259760 6.866252 6.073617 20 H 6.388802 7.228359 8.122515 7.557533 6.836204 21 H 5.917011 6.855049 7.578985 7.427716 6.447299 22 H 4.718376 5.494386 6.362067 5.918656 5.063772 16 17 18 19 20 16 C 0.000000 17 O 1.207413 0.000000 18 O 1.376135 2.267362 0.000000 19 C 2.416048 2.706329 1.453663 0.000000 20 H 3.219027 3.664098 2.009792 1.095016 0.000000 21 H 2.558076 2.378351 2.113137 1.096195 1.815152 22 H 2.902477 3.110471 2.064104 1.094494 1.813494 21 22 21 H 0.000000 22 H 1.806103 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4310221 0.4878580 0.4394698 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.9919933624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000103 -0.000083 0.000043 Rot= 1.000000 0.000024 0.000008 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223714112157 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.45D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.00D-08 NDo= 69 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 -0.000050011 -0.000070920 -0.000043132 2 1 -0.000007318 -0.000005830 -0.000005387 3 6 -0.000051753 -0.000087136 -0.000029592 4 1 -0.000003843 -0.000009194 -0.000002646 5 6 -0.000010930 -0.000015506 -0.000034565 6 6 -0.000082582 -0.000031992 -0.000032873 7 1 -0.000003705 0.000004002 -0.000005648 8 1 -0.000007737 -0.000003290 -0.000002719 9 6 -0.000133710 0.000074688 -0.000060989 10 8 -0.000273981 0.000412668 0.000000652 11 8 -0.000084089 -0.000117130 -0.000064588 12 6 -0.000130030 0.000038163 -0.000064132 13 1 0.000019946 -0.000032066 -0.000019033 14 1 -0.000006522 0.000012703 0.000054424 15 1 -0.000017573 0.000053753 -0.000034862 16 6 0.000100487 -0.000024765 0.000030324 17 8 0.000300352 0.000001386 0.000072428 18 8 0.000102805 -0.000095523 0.000063439 19 6 0.000252423 -0.000103337 0.000145201 20 1 -0.000006171 0.000001235 0.000012999 21 1 0.000040714 0.000014800 -0.000023342 22 1 0.000053229 -0.000016710 0.000044043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412668 RMS 0.000094924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 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 17 Maximum DWI gradient std dev = 0.067009255 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 23.38874 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500331 1.914312 0.013773 2 1 0 1.690280 2.989549 -0.092874 3 6 0 0.251086 1.444625 -0.604038 4 1 0 0.182939 1.594659 -1.691649 5 6 0 2.363268 1.116122 0.647626 6 6 0 -0.733314 0.866052 0.093057 7 1 0 3.296388 1.477379 1.089085 8 1 0 -0.697632 0.713016 1.177686 9 6 0 -1.954210 0.373213 -0.576147 10 8 0 -2.191039 0.250525 -1.756794 11 8 0 -2.872642 0.031684 0.392802 12 6 0 -4.135708 -0.522962 -0.062119 13 1 0 -4.827487 -0.258746 0.744688 14 1 0 -4.437013 -0.081940 -1.019574 15 1 0 -4.009620 -1.606029 -0.153188 16 6 0 2.136642 -0.338554 0.838404 17 8 0 1.896223 -0.934046 1.860871 18 8 0 2.264336 -0.973163 -0.375998 19 6 0 2.019077 -2.405665 -0.406423 20 1 0 2.648099 -2.749139 -1.234339 21 1 0 2.301261 -2.875413 0.542955 22 1 0 0.954755 -2.551114 -0.616054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097082 0.000000 3 C 1.470683 2.172409 0.000000 4 H 2.178569 2.602668 1.100023 0.000000 5 C 1.335492 2.123907 2.477073 3.233426 0.000000 6 C 2.468664 3.227633 1.337808 2.134377 3.155773 7 H 2.138464 2.502652 3.484481 4.176099 1.093666 8 H 2.762037 3.535399 2.147058 3.128224 3.132503 9 C 3.828425 4.512324 2.451944 2.702532 4.548642 10 O 4.419197 5.033441 2.952744 2.728866 5.222280 11 O 4.776069 5.459405 3.570402 4.015520 5.353102 12 C 6.140928 6.803001 4.838289 5.078425 6.739958 13 H 6.730356 7.330362 5.523806 5.871559 7.321656 14 H 6.348612 6.916396 4.947862 4.960506 7.103431 15 H 6.540660 7.322011 5.259598 5.494435 6.976039 16 C 2.481997 3.484650 2.969122 3.735698 1.484532 17 O 3.417842 4.387952 3.800043 4.685093 2.427608 18 O 3.012164 4.014073 3.154500 3.557648 2.328670 19 C 4.371254 5.414310 4.241412 4.585390 3.692217 20 H 4.962149 5.928988 4.871407 5.015449 4.308498 21 H 4.884975 5.930881 4.917473 5.427917 3.993388 22 H 4.542506 5.613703 4.057244 4.352016 4.126671 6 7 8 9 10 6 C 0.000000 7 H 4.195746 0.000000 8 H 1.095952 4.067469 0.000000 9 C 1.476926 5.617914 2.184120 0.000000 10 O 2.434294 6.302068 3.324956 1.210401 0.000000 11 O 2.315760 6.374306 2.410585 1.378050 2.265665 12 C 3.678278 7.782204 3.858125 2.413771 2.692944 13 H 4.295585 8.314450 4.264681 3.224856 3.669826 14 H 3.981711 8.165991 4.409407 2.562831 2.387137 15 H 4.111692 8.026730 4.256578 2.884616 3.053782 16 C 3.200509 2.169208 3.042042 4.386642 5.080442 17 O 3.644171 2.893282 3.147641 4.740655 5.585376 18 O 3.548045 3.035911 3.745716 4.432709 4.822279 19 C 4.304564 4.352711 4.429005 4.851595 5.157899 20 H 5.124992 4.866418 5.385007 5.600317 5.717359 21 H 4.838348 4.498369 4.719435 5.469460 5.936421 22 H 3.876783 4.961804 4.074609 4.124968 4.364228 11 12 13 14 15 11 O 0.000000 12 C 1.452557 0.000000 13 H 2.007384 1.095128 0.000000 14 H 2.110681 1.096360 1.815585 0.000000 15 H 2.067106 1.094178 1.813907 1.804478 0.000000 16 C 5.042674 6.339347 6.965216 6.835998 6.353447 17 O 5.082316 6.344374 6.849100 7.009489 6.275905 18 O 5.290493 6.423532 7.215281 6.790916 6.309730 19 C 5.523436 6.445502 7.267032 6.888886 6.086767 20 H 6.392116 7.235331 8.124222 7.573565 6.841112 21 H 5.936584 6.880023 7.596492 7.459848 6.474811 22 H 4.726268 5.507546 6.367173 5.943973 5.074687 16 17 18 19 20 16 C 0.000000 17 O 1.207415 0.000000 18 O 1.376157 2.267294 0.000000 19 C 2.415857 2.705805 1.453665 0.000000 20 H 3.220058 3.666089 2.009506 1.095029 0.000000 21 H 2.559305 2.381148 2.112911 1.096179 1.815217 22 H 2.899609 3.104261 2.064597 1.094478 1.813534 21 22 21 H 0.000000 22 H 1.805976 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4317792 0.4863779 0.4382270 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.8335430101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000107 -0.000088 0.000043 Rot= 1.000000 0.000023 0.000007 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223751854741 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.00D-08 NDo= 69 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 -0.000046492 -0.000067839 -0.000041732 2 1 -0.000006805 -0.000005613 -0.000005220 3 6 -0.000048781 -0.000082935 -0.000028606 4 1 -0.000003475 -0.000009068 -0.000002507 5 6 -0.000010237 -0.000015738 -0.000033434 6 6 -0.000079123 -0.000026086 -0.000031396 7 1 -0.000003541 0.000003622 -0.000005459 8 1 -0.000007518 -0.000002418 -0.000002514 9 6 -0.000127584 0.000072772 -0.000058036 10 8 -0.000258558 0.000392761 0.000006080 11 8 -0.000079407 -0.000110935 -0.000063572 12 6 -0.000123517 0.000031029 -0.000061977 13 1 0.000022070 -0.000033216 -0.000022196 14 1 -0.000004986 0.000009356 0.000057083 15 1 -0.000016992 0.000056708 -0.000033134 16 6 0.000094149 -0.000023884 0.000028102 17 8 0.000279406 0.000002378 0.000067298 18 8 0.000098570 -0.000093275 0.000061010 19 6 0.000238690 -0.000099876 0.000138744 20 1 -0.000008604 0.000001503 0.000014293 21 1 0.000038002 0.000015878 -0.000026230 22 1 0.000054733 -0.000015125 0.000043402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392761 RMS 0.000090127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.075132456 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 23.56593 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498521 1.911817 0.012128 2 1 0 1.687260 2.987303 -0.095230 3 6 0 0.249323 1.441538 -0.605171 4 1 0 0.181450 1.590554 -1.693005 5 6 0 2.362940 1.115584 0.646314 6 6 0 -0.736202 0.865166 0.092146 7 1 0 3.295573 1.479291 1.086998 8 1 0 -0.700870 0.712131 1.176735 9 6 0 -1.958607 0.376186 -0.577210 10 8 0 -2.198538 0.261510 -1.758042 11 8 0 -2.874837 0.028612 0.391701 12 6 0 -4.139589 -0.521447 -0.064138 13 1 0 -4.827418 -0.268161 0.749537 14 1 0 -4.445828 -0.068155 -1.014249 15 1 0 -4.013443 -1.603157 -0.170048 16 6 0 2.140205 -0.339318 0.839249 17 8 0 1.903956 -0.934156 1.863070 18 8 0 2.267287 -0.975399 -0.374473 19 6 0 2.028353 -2.409043 -0.401366 20 1 0 2.650494 -2.749810 -1.235594 21 1 0 2.322862 -2.876489 0.545380 22 1 0 0.962683 -2.560338 -0.599628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097187 0.000000 3 C 1.470617 2.171886 0.000000 4 H 2.178385 2.602164 1.100089 0.000000 5 C 1.335440 2.123621 2.477870 3.233715 0.000000 6 C 2.468981 3.226723 1.337803 2.134253 3.158242 7 H 2.138182 2.501687 3.484896 4.175950 1.093750 8 H 2.762766 3.535176 2.147112 3.128182 3.135451 9 C 3.828474 4.510275 2.451675 2.701765 4.551866 10 O 4.418739 5.029345 2.951881 2.726706 5.226610 11 O 4.776692 5.459275 3.570783 4.015788 5.355431 12 C 6.141243 6.801798 4.838241 5.077906 6.742959 13 H 6.731536 7.331624 5.525542 5.874487 7.323023 14 H 6.348938 6.913406 4.948834 4.962230 7.107603 15 H 6.539875 7.319558 5.256489 5.487833 6.979703 16 C 2.482639 3.484942 2.972075 3.738106 1.484444 17 O 3.419053 4.388592 3.804464 4.689015 2.427467 18 O 3.012719 4.014651 3.157054 3.559966 2.328812 19 C 4.372817 5.415775 4.246582 4.590878 3.692232 20 H 4.961311 5.928129 4.871391 5.014395 4.308774 21 H 4.887921 5.932827 4.926326 5.436036 3.993550 22 H 4.545495 5.617450 4.064963 4.362992 4.126195 6 7 8 9 10 6 C 0.000000 7 H 4.197867 0.000000 8 H 1.095902 4.070398 0.000000 9 C 1.476960 5.620750 2.184281 0.000000 10 O 2.434342 6.305751 3.325505 1.210406 0.000000 11 O 2.315883 6.376665 2.410312 1.378069 2.265617 12 C 3.678336 7.785222 3.858272 2.413642 2.692585 13 H 4.295887 8.315675 4.262848 3.225759 3.671447 14 H 3.982024 8.169400 4.408396 2.564120 2.390025 15 H 4.111164 8.031398 4.259991 2.882001 3.048375 16 C 3.206659 2.168777 3.048139 4.395288 5.092308 17 O 3.652967 2.891991 3.156967 4.753036 5.601118 18 O 3.553359 3.036243 3.750195 4.441403 4.836093 19 C 4.313555 4.352036 4.436304 4.866649 5.180640 20 H 5.128415 4.867839 5.388507 5.607952 5.731850 21 H 4.854202 4.495814 4.734951 5.492821 5.966226 22 H 3.885722 4.960411 4.078226 4.142174 4.392957 11 12 13 14 15 11 O 0.000000 12 C 1.452567 0.000000 13 H 2.007161 1.095140 0.000000 14 H 2.110467 1.096342 1.815642 0.000000 15 H 2.067525 1.094179 1.813948 1.804401 0.000000 16 C 5.048398 6.347054 6.968564 6.847248 6.362653 17 O 5.092024 6.356799 6.855283 7.024861 6.292594 18 O 5.294951 6.430431 7.217924 6.804286 6.315334 19 C 5.532846 6.459121 7.273895 6.911613 6.099693 20 H 6.395076 7.241763 8.125176 7.589337 6.845308 21 H 5.956450 6.905143 7.613906 7.492285 6.502458 22 H 4.734127 5.520598 6.371781 5.969495 5.085525 16 17 18 19 20 16 C 0.000000 17 O 1.207417 0.000000 18 O 1.376180 2.267225 0.000000 19 C 2.415657 2.705261 1.453667 0.000000 20 H 3.221154 3.668192 2.009206 1.095042 0.000000 21 H 2.560656 2.384208 2.112667 1.096161 1.815285 22 H 2.896524 3.097635 2.065119 1.094463 1.813576 21 22 21 H 0.000000 22 H 1.805846 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4325310 0.4849182 0.4369941 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.6763671977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000111 -0.000092 0.000042 Rot= 1.000000 0.000022 0.000006 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223787671082 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=1.99D-08 NDo= 69 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 -0.000043068 -0.000064670 -0.000040279 2 1 -0.000006304 -0.000005387 -0.000005047 3 6 -0.000045931 -0.000078660 -0.000027499 4 1 -0.000003145 -0.000008887 -0.000002341 5 6 -0.000009522 -0.000015850 -0.000032321 6 6 -0.000075479 -0.000020729 -0.000029915 7 1 -0.000003371 0.000003255 -0.000005275 8 1 -0.000007262 -0.000001644 -0.000002332 9 6 -0.000121441 0.000070613 -0.000055135 10 8 -0.000243343 0.000372850 0.000011153 11 8 -0.000074710 -0.000104949 -0.000062466 12 6 -0.000117408 0.000024300 -0.000059907 13 1 0.000024318 -0.000034237 -0.000025647 14 1 -0.000003357 0.000005821 0.000059868 15 1 -0.000016541 0.000059955 -0.000031233 16 6 0.000087946 -0.000022939 0.000025879 17 8 0.000258966 0.000003323 0.000062352 18 8 0.000094189 -0.000090891 0.000058551 19 6 0.000224961 -0.000096538 0.000132340 20 1 -0.000011029 0.000001786 0.000015793 21 1 0.000035123 0.000016981 -0.000029195 22 1 0.000056407 -0.000013503 0.000042657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372850 RMS 0.000085434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 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 19 Maximum DWI gradient std dev = 0.084485216 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 23.74313 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496750 1.909311 0.010452 2 1 0 1.684310 2.985037 -0.097634 3 6 0 0.247587 1.438460 -0.606325 4 1 0 0.180038 1.586330 -1.694401 5 6 0 2.362621 1.115012 0.644974 6 6 0 -0.739115 0.864428 0.091247 7 1 0 3.294777 1.481132 1.084873 8 1 0 -0.704179 0.711538 1.175819 9 6 0 -1.962992 0.379225 -0.578239 10 8 0 -2.205994 0.272517 -1.759195 11 8 0 -2.877009 0.025544 0.390580 12 6 0 -4.143364 -0.520081 -0.066167 13 1 0 -4.827141 -0.278347 0.754426 14 1 0 -4.454760 -0.054285 -1.008498 15 1 0 -4.016983 -1.600156 -0.187397 16 6 0 2.143713 -0.340094 0.840072 17 8 0 1.911511 -0.934234 1.865225 18 8 0 2.270269 -0.977680 -0.372942 19 6 0 2.037600 -2.412419 -0.396292 20 1 0 2.652395 -2.750518 -1.237043 21 1 0 2.344800 -2.877520 0.547549 22 1 0 0.970646 -2.569527 -0.582688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097291 0.000000 3 C 1.470552 2.171369 0.000000 4 H 2.178204 2.601708 1.100154 0.000000 5 C 1.335389 2.123338 2.478657 3.233958 0.000000 6 C 2.469292 3.225779 1.337796 2.134133 3.160723 7 H 2.137901 2.500731 3.485304 4.175767 1.093833 8 H 2.763482 3.534878 2.147163 3.128141 3.138447 9 C 3.828516 4.508221 2.451413 2.701018 4.555059 10 O 4.418265 5.025239 2.951033 2.724602 5.230877 11 O 4.777326 5.459174 3.571169 4.016060 5.357740 12 C 6.141556 6.800635 4.838192 5.077393 6.745895 13 H 6.732826 7.333122 5.527380 5.877552 7.324350 14 H 6.349366 6.910524 4.949959 4.964216 7.111815 15 H 6.538865 7.316885 5.253118 5.480853 6.983146 16 C 2.483275 3.485231 2.974998 3.740412 1.484357 17 O 3.420228 4.389205 3.808790 4.692780 2.427328 18 O 3.013311 4.015255 3.159660 3.562229 2.328957 19 C 4.374393 5.417245 4.251768 4.596262 3.692241 20 H 4.960420 5.927228 4.871186 5.012981 4.309093 21 H 4.890952 5.934819 4.935323 5.444124 3.993760 22 H 4.548472 5.621190 4.072756 4.374027 4.125600 6 7 8 9 10 6 C 0.000000 7 H 4.199988 0.000000 8 H 1.095853 4.073352 0.000000 9 C 1.476993 5.623547 2.184437 0.000000 10 O 2.434385 6.309355 3.326034 1.210411 0.000000 11 O 2.316013 6.379007 2.410058 1.378088 2.265566 12 C 3.678391 7.788177 3.858421 2.413502 2.692203 13 H 4.296243 8.316882 4.261017 3.226724 3.673167 14 H 3.982398 8.172823 4.407334 2.565533 2.393177 15 H 4.110503 8.035848 4.263445 2.879164 3.042554 16 C 3.212834 2.168350 3.054364 4.403868 5.104061 17 O 3.661694 2.890739 3.166335 4.765235 5.616629 18 O 3.558824 3.036544 3.754925 4.450151 4.849910 19 C 4.322680 4.351332 4.443871 4.881713 5.203315 20 H 5.131718 4.869375 5.392061 5.615257 5.745897 21 H 4.870412 4.493220 4.751035 5.516417 5.996126 22 H 3.894806 4.958850 4.082006 4.159494 4.421813 11 12 13 14 15 11 O 0.000000 12 C 1.452577 0.000000 13 H 2.006925 1.095152 0.000000 14 H 2.110235 1.096322 1.815701 0.000000 15 H 2.067970 1.094180 1.813992 1.804321 0.000000 16 C 5.054046 6.354605 6.971653 6.858480 6.371626 17 O 5.101537 6.368934 6.861013 7.040029 6.309021 18 O 5.299425 6.437251 7.220337 6.817816 6.320716 19 C 5.542221 6.472576 7.280322 6.934431 6.112396 20 H 6.397655 7.247630 8.125333 7.604838 6.848773 21 H 5.976597 6.930400 7.631202 7.525022 6.530244 22 H 4.741951 5.533545 6.375870 5.995230 5.096310 16 17 18 19 20 16 C 0.000000 17 O 1.207418 0.000000 18 O 1.376203 2.267153 0.000000 19 C 2.415448 2.704697 1.453670 0.000000 20 H 3.222315 3.670403 2.008892 1.095056 0.000000 21 H 2.562135 2.387544 2.112403 1.096141 1.815354 22 H 2.893217 3.090581 2.065670 1.094449 1.813620 21 22 21 H 0.000000 22 H 1.805712 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4332765 0.4834802 0.4357721 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.5205975142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000114 -0.000097 0.000042 Rot= 1.000000 0.000021 0.000006 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223821582993 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.99D-08 NDo= 69 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 -0.000039740 -0.000061424 -0.000038780 2 1 -0.000005815 -0.000005153 -0.000004869 3 6 -0.000043188 -0.000074316 -0.000026288 4 1 -0.000002849 -0.000008653 -0.000002154 5 6 -0.000008793 -0.000015846 -0.000031216 6 6 -0.000071667 -0.000015917 -0.000028446 7 1 -0.000003196 0.000002909 -0.000005096 8 1 -0.000006970 -0.000000967 -0.000002173 9 6 -0.000115289 0.000068216 -0.000052289 10 8 -0.000228350 0.000352967 0.000015874 11 8 -0.000070000 -0.000099174 -0.000061290 12 6 -0.000111708 0.000017969 -0.000057903 13 1 0.000026697 -0.000035114 -0.000029405 14 1 -0.000001623 0.000002076 0.000062787 15 1 -0.000016225 0.000063508 -0.000029134 16 6 0.000081867 -0.000021939 0.000023680 17 8 0.000239039 0.000004219 0.000057580 18 8 0.000089667 -0.000088378 0.000056067 19 6 0.000211258 -0.000093330 0.000125983 20 1 -0.000013435 0.000002085 0.000017505 21 1 0.000032067 0.000018104 -0.000032229 22 1 0.000058253 -0.000011842 0.000041796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352967 RMS 0.000080858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 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 21 Maximum DWI gradient std dev = 0.095329506 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.92032 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495020 1.906799 0.008745 2 1 0 1.681436 2.982754 -0.100084 3 6 0 0.245875 1.435396 -0.607497 4 1 0 0.178695 1.582003 -1.695833 5 6 0 2.362312 1.114407 0.643603 6 6 0 -0.742046 0.863834 0.090363 7 1 0 3.294006 1.482901 1.082704 8 1 0 -0.707546 0.711221 1.174939 9 6 0 -1.967362 0.382327 -0.579232 10 8 0 -2.213407 0.283540 -1.760253 11 8 0 -2.879153 0.022477 0.389440 12 6 0 -4.147032 -0.518866 -0.068207 13 1 0 -4.826641 -0.289324 0.759339 14 1 0 -4.463816 -0.040328 -1.002296 15 1 0 -4.020245 -1.597003 -0.205252 16 6 0 2.147160 -0.340879 0.840873 17 8 0 1.918879 -0.934278 1.867336 18 8 0 2.273280 -0.980005 -0.371405 19 6 0 2.046811 -2.415791 -0.391198 20 1 0 2.653778 -2.751273 -1.238677 21 1 0 2.367068 -2.878501 0.549446 22 1 0 0.978648 -2.578677 -0.565226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097394 0.000000 3 C 1.470489 2.170857 0.000000 4 H 2.178024 2.601297 1.100218 0.000000 5 C 1.335337 2.123060 2.479434 3.234160 0.000000 6 C 2.469596 3.224804 1.337790 2.134017 3.163211 7 H 2.137622 2.499785 3.485705 4.175554 1.093915 8 H 2.764185 3.534513 2.147213 3.128101 3.141481 9 C 3.828554 4.506166 2.451158 2.700293 4.558217 10 O 4.417777 5.021127 2.950201 2.722555 5.235081 11 O 4.777969 5.459107 3.571558 4.016331 5.360025 12 C 6.141867 6.799515 4.838142 5.076882 6.748764 13 H 6.734222 7.334859 5.529315 5.880741 7.325633 14 H 6.349901 6.907759 4.951245 4.966474 7.116068 15 H 6.537627 7.313986 5.249479 5.473482 6.986367 16 C 2.483905 3.485518 2.977888 3.742620 1.484272 17 O 3.421365 4.389790 3.813017 4.696390 2.427193 18 O 3.013941 4.015887 3.162321 3.564447 2.329105 19 C 4.375982 5.418721 4.256971 4.601553 3.692243 20 H 4.959477 5.926289 4.870789 5.011218 4.309456 21 H 4.894070 5.936858 4.944460 5.452187 3.994021 22 H 4.551437 5.624925 4.080629 4.385141 4.124884 6 7 8 9 10 6 C 0.000000 7 H 4.202107 0.000000 8 H 1.095804 4.076324 0.000000 9 C 1.477026 5.626303 2.184588 0.000000 10 O 2.434425 6.312881 3.326542 1.210417 0.000000 11 O 2.316150 6.381328 2.409825 1.378107 2.265513 12 C 3.678442 7.791067 3.858574 2.413350 2.691799 13 H 4.296651 8.318067 4.259196 3.227749 3.674984 14 H 3.982836 8.176262 4.406217 2.567081 2.396609 15 H 4.109707 8.040081 4.266943 2.876097 3.036302 16 C 3.219023 2.167928 3.060696 4.412371 5.115691 17 O 3.670335 2.889529 3.175718 4.777238 5.631897 18 O 3.564430 3.036810 3.759887 4.458944 4.863723 19 C 4.331924 4.350596 4.451682 4.896775 5.225912 20 H 5.134877 4.871029 5.395638 5.622210 5.759481 21 H 4.886964 4.490591 4.767661 5.540234 6.026107 22 H 3.904032 4.957113 4.085933 4.176926 4.450797 11 12 13 14 15 11 O 0.000000 12 C 1.452588 0.000000 13 H 2.006677 1.095166 0.000000 14 H 2.109984 1.096300 1.815763 0.000000 15 H 2.068445 1.094183 1.814038 1.804237 0.000000 16 C 5.059609 6.361994 6.974468 6.869688 6.380369 17 O 5.110837 6.380766 6.866269 7.054979 6.325189 18 O 5.303906 6.443989 7.222499 6.831507 6.325879 19 C 5.551546 6.485857 7.286284 6.957337 6.124880 20 H 6.399826 7.252908 8.124649 7.620056 6.851488 21 H 5.997008 6.955780 7.648355 7.558049 6.558168 22 H 4.749738 5.546391 6.379419 6.021185 5.107073 16 17 18 19 20 16 C 0.000000 17 O 1.207419 0.000000 18 O 1.376228 2.267080 0.000000 19 C 2.415229 2.704112 1.453673 0.000000 20 H 3.223536 3.672719 2.008564 1.095070 0.000000 21 H 2.563750 2.391173 2.112120 1.096118 1.815426 22 H 2.889684 3.083089 2.066251 1.094436 1.813667 21 22 21 H 0.000000 22 H 1.805574 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4340145 0.4820651 0.4345619 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.3663765960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000118 -0.000101 0.000041 Rot= 1.000000 0.000020 0.000005 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223853611801 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.99D-08 NDo= 69 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 -0.000036509 -0.000058112 -0.000037234 2 1 -0.000005340 -0.000004912 -0.000004684 3 6 -0.000040539 -0.000069913 -0.000024995 4 1 -0.000002585 -0.000008368 -0.000001951 5 6 -0.000008057 -0.000015718 -0.000030111 6 6 -0.000067715 -0.000011644 -0.000027000 7 1 -0.000003016 0.000002581 -0.000004919 8 1 -0.000006647 -0.000000383 -0.000002036 9 6 -0.000109131 0.000065596 -0.000049507 10 8 -0.000213591 0.000333144 0.000020251 11 8 -0.000065283 -0.000093620 -0.000060050 12 6 -0.000106426 0.000012027 -0.000055950 13 1 0.000029212 -0.000035832 -0.000033489 14 1 0.000000229 -0.000001907 0.000065842 15 1 -0.000016048 0.000067380 -0.000026808 16 6 0.000075913 -0.000020896 0.000021499 17 8 0.000219630 0.000005057 0.000052989 18 8 0.000085005 -0.000085735 0.000053571 19 6 0.000197607 -0.000090253 0.000119666 20 1 -0.000015809 0.000002406 0.000019436 21 1 0.000028829 0.000019244 -0.000035323 22 1 0.000060271 -0.000010142 0.000040803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333144 RMS 0.000076413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 21 Maximum DWI gradient std dev = 0.107718911 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.09752 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493333 1.904284 0.007006 2 1 0 1.678642 2.980457 -0.102584 3 6 0 0.244189 1.432353 -0.608687 4 1 0 0.177413 1.577591 -1.697294 5 6 0 2.362015 1.113771 0.642199 6 6 0 -0.744989 0.863378 0.089495 7 1 0 3.293263 1.484596 1.080486 8 1 0 -0.710958 0.711163 1.174094 9 6 0 -1.971710 0.385486 -0.580187 10 8 0 -2.220772 0.294577 -1.761214 11 8 0 -2.881261 0.019404 0.388282 12 6 0 -4.150590 -0.517799 -0.070258 13 1 0 -4.825898 -0.301115 0.764264 14 1 0 -4.473001 -0.026279 -0.995612 15 1 0 -4.023231 -1.593670 -0.223634 16 6 0 2.150544 -0.341673 0.841649 17 8 0 1.926048 -0.934284 1.869401 18 8 0 2.276316 -0.982371 -0.369864 19 6 0 2.055977 -2.419160 -0.386085 20 1 0 2.654621 -2.752080 -1.240485 21 1 0 2.389655 -2.879428 0.551055 22 1 0 0.986697 -2.587781 -0.547231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097496 0.000000 3 C 1.470428 2.170350 0.000000 4 H 2.177846 2.600927 1.100281 0.000000 5 C 1.335287 2.122785 2.480201 3.234323 0.000000 6 C 2.469894 3.223803 1.337784 2.133903 3.165700 7 H 2.137345 2.498851 3.486099 4.175312 1.093996 8 H 2.764875 3.534089 2.147261 3.128062 3.144546 9 C 3.828586 4.504114 2.450909 2.699588 4.561338 10 O 4.417277 5.017014 2.949388 2.720570 5.239219 11 O 4.778621 5.459074 3.571948 4.016598 5.362281 12 C 6.142176 6.798439 4.838087 5.076369 6.751566 13 H 6.735719 7.336837 5.531338 5.884040 7.326862 14 H 6.350548 6.905119 4.952696 4.969015 7.120364 15 H 6.536158 7.310858 5.245566 5.465710 6.989369 16 C 2.484528 3.485801 2.980743 3.744736 1.484189 17 O 3.422460 4.390345 3.817138 4.699847 2.427060 18 O 3.014610 4.016548 3.165039 3.566633 2.329255 19 C 4.377585 5.420204 4.262191 4.606765 3.692239 20 H 4.958483 5.925313 4.870198 5.009120 4.309864 21 H 4.897273 5.938942 4.953734 5.460230 3.994335 22 H 4.554394 5.628656 4.088590 4.396351 4.124043 6 7 8 9 10 6 C 0.000000 7 H 4.204219 0.000000 8 H 1.095757 4.079307 0.000000 9 C 1.477057 5.629016 2.184734 0.000000 10 O 2.434459 6.316327 3.327028 1.210422 0.000000 11 O 2.316295 6.383626 2.409615 1.378126 2.265458 12 C 3.678490 7.793891 3.858734 2.413186 2.691372 13 H 4.297113 8.319227 4.257394 3.228833 3.676897 14 H 3.983342 8.179717 4.405044 2.568771 2.400339 15 H 4.108772 8.044100 4.270487 2.872792 3.029603 16 C 3.225213 2.167512 3.067112 4.420787 5.127194 17 O 3.678872 2.888364 3.185082 4.789029 5.646910 18 O 3.570166 3.037041 3.765059 4.467774 4.877526 19 C 4.341272 4.349829 4.459709 4.911821 5.248422 20 H 5.137872 4.872801 5.399201 5.628788 5.772585 21 H 4.903838 4.487929 4.784801 5.564251 6.056149 22 H 3.913394 4.955195 4.089990 4.194470 4.479911 11 12 13 14 15 11 O 0.000000 12 C 1.452598 0.000000 13 H 2.006417 1.095180 0.000000 14 H 2.109712 1.096276 1.815829 0.000000 15 H 2.068948 1.094186 1.814088 1.804150 0.000000 16 C 5.065074 6.369214 6.976990 6.880868 6.388883 17 O 5.119908 6.392282 6.871027 7.069696 6.341097 18 O 5.308384 6.450637 7.224390 6.845360 6.330827 19 C 5.560805 6.498953 7.291751 6.980326 6.137149 20 H 6.401562 7.257571 8.123079 7.634982 6.853438 21 H 6.017664 6.981270 7.665336 7.591356 6.586230 22 H 4.757488 5.559140 6.382407 6.047365 5.117846 16 17 18 19 20 16 C 0.000000 17 O 1.207419 0.000000 18 O 1.376254 2.267004 0.000000 19 C 2.415000 2.703507 1.453676 0.000000 20 H 3.224816 3.675131 2.008224 1.095085 0.000000 21 H 2.565506 2.395110 2.111815 1.096093 1.815500 22 H 2.885919 3.075149 2.066862 1.094423 1.813716 21 22 21 H 0.000000 22 H 1.805432 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4347436 0.4806743 0.4333647 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.2138573508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000121 -0.000105 0.000041 Rot= 1.000000 0.000019 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223883778955 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.98D-08 NDo= 69 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 -0.000033378 -0.000054731 -0.000035650 2 1 -0.000004874 -0.000004663 -0.000004497 3 6 -0.000037983 -0.000065449 -0.000023630 4 1 -0.000002354 -0.000008031 -0.000001737 5 6 -0.000007330 -0.000015502 -0.000028991 6 6 -0.000063608 -0.000007903 -0.000025584 7 1 -0.000002836 0.000002267 -0.000004743 8 1 -0.000006292 0.000000105 -0.000001916 9 6 -0.000102999 0.000062756 -0.000046818 10 8 -0.000199073 0.000313407 0.000024302 11 8 -0.000060571 -0.000088272 -0.000058762 12 6 -0.000101571 0.000006452 -0.000054037 13 1 0.000031870 -0.000036373 -0.000037918 14 1 0.000002216 -0.000006150 0.000069039 15 1 -0.000016021 0.000071579 -0.000024227 16 6 0.000070089 -0.000019788 0.000019353 17 8 0.000200744 0.000005834 0.000048581 18 8 0.000080223 -0.000082972 0.000051067 19 6 0.000184027 -0.000087303 0.000113383 20 1 -0.000018138 0.000002749 0.000021587 21 1 0.000025403 0.000020392 -0.000038465 22 1 0.000062454 -0.000008401 0.000039666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313407 RMS 0.000072115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 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 23 Maximum DWI gradient std dev = 0.122099536 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.27471 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491691 1.901770 0.005234 2 1 0 1.675932 2.978149 -0.105134 3 6 0 0.242529 1.429336 -0.609892 4 1 0 0.176184 1.573115 -1.698782 5 6 0 2.361732 1.113105 0.640759 6 6 0 -0.747936 0.863053 0.088642 7 1 0 3.292552 1.486214 1.078214 8 1 0 -0.714399 0.711345 1.173281 9 6 0 -1.976032 0.388700 -0.581104 10 8 0 -2.228088 0.305625 -1.762079 11 8 0 -2.883326 0.016322 0.387108 12 6 0 -4.154032 -0.516880 -0.072320 13 1 0 -4.824895 -0.313744 0.769186 14 1 0 -4.482319 -0.012137 -0.988413 15 1 0 -4.025949 -1.590130 -0.242561 16 6 0 2.153860 -0.342473 0.842399 17 8 0 1.933007 -0.934251 1.871420 18 8 0 2.279375 -0.984780 -0.368319 19 6 0 2.065090 -2.422523 -0.380950 20 1 0 2.654898 -2.752949 -1.242455 21 1 0 2.412549 -2.880300 0.552362 22 1 0 0.994798 -2.596831 -0.528696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097596 0.000000 3 C 1.470368 2.169850 0.000000 4 H 2.177669 2.600592 1.100343 0.000000 5 C 1.335236 2.122515 2.480958 3.234452 0.000000 6 C 2.470187 3.222782 1.337777 2.133792 3.168185 7 H 2.137071 2.497927 3.486485 4.175046 1.094077 8 H 2.765553 3.533614 2.147307 3.128023 3.147629 9 C 3.828613 4.502071 2.450666 2.698902 4.564418 10 O 4.416767 5.012906 2.948594 2.718651 5.243291 11 O 4.779280 5.459080 3.572336 4.016857 5.364504 12 C 6.142482 6.797411 4.838025 5.075848 6.754296 13 H 6.737314 7.339057 5.533441 5.887435 7.328028 14 H 6.351313 6.902612 4.954322 4.971850 7.124704 15 H 6.534456 7.307497 5.241374 5.457528 6.992152 16 C 2.485144 3.486081 2.983562 3.746769 1.484107 17 O 3.423511 4.390869 3.821148 4.703153 2.426931 18 O 3.015321 4.017240 3.167816 3.568805 2.329408 19 C 4.379205 5.421695 4.267431 4.611916 3.692228 20 H 4.957438 5.924303 4.869412 5.006704 4.310315 21 H 4.900563 5.941072 4.963143 5.468261 3.994706 22 H 4.557345 5.632384 4.096648 4.407684 4.123076 6 7 8 9 10 6 C 0.000000 7 H 4.206320 0.000000 8 H 1.095710 4.082293 0.000000 9 C 1.477088 5.631683 2.184876 0.000000 10 O 2.434490 6.319693 3.327491 1.210427 0.000000 11 O 2.316446 6.385897 2.409433 1.378145 2.265400 12 C 3.678534 7.796649 3.858903 2.413011 2.690922 13 H 4.297626 8.320355 4.255617 3.229974 3.678903 14 H 3.983920 8.183192 4.403813 2.570612 2.404389 15 H 4.107696 8.047906 4.274079 2.869240 3.022436 16 C 3.231387 2.167100 3.073585 4.429107 5.138561 17 O 3.687283 2.887246 3.194393 4.800590 5.661654 18 O 3.576019 3.037235 3.770418 4.476630 4.891313 19 C 4.350706 4.349028 4.467921 4.926835 5.270834 20 H 5.140678 4.874691 5.402710 5.634967 5.785191 21 H 4.921016 4.485239 4.802422 5.588448 6.086236 22 H 3.922885 4.953089 4.094155 4.212122 4.509155 11 12 13 14 15 11 O 0.000000 12 C 1.452609 0.000000 13 H 2.006145 1.095195 0.000000 14 H 2.109419 1.096250 1.815897 0.000000 15 H 2.069482 1.094191 1.814141 1.804059 0.000000 16 C 5.070430 6.376256 6.979198 6.892015 6.397173 17 O 5.128726 6.403466 6.875260 7.084162 6.356748 18 O 5.312848 6.457188 7.225985 6.859378 6.335564 19 C 5.569982 6.511852 7.296688 7.003395 6.149210 20 H 6.402832 7.261594 8.120574 7.649605 6.854607 21 H 6.038544 7.006852 7.682110 7.624930 6.614431 22 H 4.765197 5.571798 6.384811 6.073779 5.128666 16 17 18 19 20 16 C 0.000000 17 O 1.207419 0.000000 18 O 1.376281 2.266926 0.000000 19 C 2.414761 2.702882 1.453679 0.000000 20 H 3.226151 3.677636 2.007873 1.095100 0.000000 21 H 2.567413 2.399371 2.111489 1.096065 1.815576 22 H 2.881919 3.066752 2.067503 1.094412 1.813768 21 22 21 H 0.000000 22 H 1.805287 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4354621 0.4793095 0.4321816 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.0632084731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000125 -0.000109 0.000040 Rot= 1.000000 0.000017 0.000003 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223912105470 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=1.98D-08 NDo= 69 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 -0.000030344 -0.000051286 -0.000034031 2 1 -0.000004420 -0.000004408 -0.000004306 3 6 -0.000035504 -0.000060930 -0.000022213 4 1 -0.000002151 -0.000007644 -0.000001519 5 6 -0.000006616 -0.000015192 -0.000027853 6 6 -0.000059380 -0.000004690 -0.000024208 7 1 -0.000002654 0.000001970 -0.000004568 8 1 -0.000005909 0.000000500 -0.000001812 9 6 -0.000096895 0.000059703 -0.000044225 10 8 -0.000184806 0.000293785 0.000028037 11 8 -0.000055872 -0.000083138 -0.000057442 12 6 -0.000097159 0.000001231 -0.000052152 13 1 0.000034685 -0.000036723 -0.000042730 14 1 0.000004359 -0.000010694 0.000072396 15 1 -0.000016150 0.000076138 -0.000021359 16 6 0.000064391 -0.000018629 0.000017242 17 8 0.000182377 0.000006542 0.000044358 18 8 0.000075323 -0.000080091 0.000048566 19 6 0.000170546 -0.000084488 0.000107133 20 1 -0.000020410 0.000003119 0.000023964 21 1 0.000021784 0.000021546 -0.000041650 22 1 0.000064806 -0.000006619 0.000038372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293785 RMS 0.000067987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 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 23 Maximum DWI gradient std dev = 0.138769388 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.45190 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490097 1.899262 0.003428 2 1 0 1.673315 2.975835 -0.107737 3 6 0 0.240893 1.426356 -0.611110 4 1 0 0.174997 1.568599 -1.700290 5 6 0 2.361463 1.112409 0.639280 6 6 0 -0.750879 0.862851 0.087805 7 1 0 3.291878 1.487754 1.075882 8 1 0 -0.717852 0.711743 1.172497 9 6 0 -1.980322 0.391963 -0.581982 10 8 0 -2.235353 0.316682 -1.762846 11 8 0 -2.885338 0.013223 0.385921 12 6 0 -4.157356 -0.516107 -0.074393 13 1 0 -4.823609 -0.327237 0.774090 14 1 0 -4.491777 0.002102 -0.980663 15 1 0 -4.028402 -1.586349 -0.262054 16 6 0 2.157102 -0.343277 0.843122 17 8 0 1.939742 -0.934174 1.873391 18 8 0 2.282453 -0.987229 -0.366771 19 6 0 2.074140 -2.425881 -0.375794 20 1 0 2.654584 -2.753887 -1.244572 21 1 0 2.435736 -2.881113 0.553347 22 1 0 1.002959 -2.605819 -0.509613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097696 0.000000 3 C 1.470309 2.169356 0.000000 4 H 2.177494 2.600288 1.100404 0.000000 5 C 1.335187 2.122248 2.481704 3.234552 0.000000 6 C 2.470474 3.221747 1.337770 2.133684 3.170658 7 H 2.136800 2.497016 3.486864 4.174759 1.094156 8 H 2.766219 3.533100 2.147351 3.127985 3.150719 9 C 3.828637 4.500040 2.450430 2.698237 4.567452 10 O 4.416250 5.008809 2.947823 2.716799 5.247295 11 O 4.779946 5.459129 3.572721 4.017104 5.366686 12 C 6.142783 6.796432 4.837956 5.075315 6.756951 13 H 6.738999 7.341521 5.535616 5.890910 7.329121 14 H 6.352202 6.900250 4.956130 4.974993 7.129088 15 H 6.532519 7.303897 5.236899 5.448925 6.994717 16 C 2.485752 3.486358 2.986343 3.748727 1.484028 17 O 3.424515 4.391358 3.825041 4.706315 2.426805 18 O 3.016075 4.017963 3.170656 3.570980 2.329563 19 C 4.380842 5.423196 4.272692 4.617023 3.692212 20 H 4.956343 5.923260 4.868430 5.003990 4.310808 21 H 4.903940 5.943245 4.972684 5.476291 3.995137 22 H 4.560293 5.636111 4.104812 4.419163 4.121979 6 7 8 9 10 6 C 0.000000 7 H 4.208406 0.000000 8 H 1.095665 4.085274 0.000000 9 C 1.477119 5.634302 2.185014 0.000000 10 O 2.434517 6.322979 3.327930 1.210432 0.000000 11 O 2.316605 6.388137 2.409280 1.378164 2.265340 12 C 3.678576 7.799338 3.859085 2.412823 2.690447 13 H 4.298189 8.321442 4.253874 3.231171 3.680998 14 H 3.984574 8.186686 4.402522 2.572615 2.408780 15 H 4.106476 8.051502 4.277722 2.865433 3.014785 16 C 3.237530 2.166695 3.080084 4.437316 5.149783 17 O 3.695546 2.886179 3.203608 4.811902 5.676115 18 O 3.581974 3.037388 3.775935 4.485503 4.905077 19 C 4.360208 4.348193 4.476283 4.941803 5.293137 20 H 5.143268 4.876696 5.406121 5.640723 5.797283 21 H 4.938473 4.482523 4.820485 5.612804 6.116348 22 H 3.932497 4.950786 4.098403 4.229882 4.538532 11 12 13 14 15 11 O 0.000000 12 C 1.452621 0.000000 13 H 2.005862 1.095212 0.000000 14 H 2.109104 1.096222 1.815967 0.000000 15 H 2.070048 1.094196 1.814198 1.803966 0.000000 16 C 5.075660 6.383109 6.981071 6.903120 6.405240 17 O 5.137269 6.414300 6.878936 7.098357 6.372143 18 O 5.317285 6.463635 7.227259 6.873560 6.340095 19 C 5.579056 6.524540 7.301061 7.026538 6.161069 20 H 6.403604 7.264951 8.117081 7.663915 6.854983 21 H 6.059624 7.032509 7.698643 7.658757 6.642769 22 H 4.772863 5.584368 6.386605 6.100431 5.139572 16 17 18 19 20 16 C 0.000000 17 O 1.207419 0.000000 18 O 1.376309 2.266846 0.000000 19 C 2.414513 2.702237 1.453683 0.000000 20 H 3.227537 3.680224 2.007510 1.095116 0.000000 21 H 2.569478 2.403975 2.111139 1.096035 1.815653 22 H 2.877679 3.057887 2.068174 1.094402 1.813823 21 22 21 H 0.000000 22 H 1.805138 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4361679 0.4779723 0.4310139 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.9146180986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000128 -0.000113 0.000040 Rot= 1.000000 0.000016 0.000002 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223938612335 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=2.15D-08 Max=2.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=1.97D-08 NDo= 69 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 -0.000027407 -0.000047810 -0.000032379 2 1 -0.000003982 -0.000004147 -0.000004108 3 6 -0.000033071 -0.000056370 -0.000020775 4 1 -0.000001972 -0.000007210 -0.000001303 5 6 -0.000005910 -0.000014755 -0.000026691 6 6 -0.000055081 -0.000001992 -0.000022879 7 1 -0.000002471 0.000001691 -0.000004387 8 1 -0.000005505 0.000000806 -0.000001722 9 6 -0.000090810 0.000056468 -0.000041719 10 8 -0.000170803 0.000274320 0.000031471 11 8 -0.000051194 -0.000078237 -0.000056105 12 6 -0.000093209 -0.000003651 -0.000050287 13 1 0.000037663 -0.000036860 -0.000047958 14 1 0.000006677 -0.000015578 0.000075920 15 1 -0.000016439 0.000081076 -0.000018162 16 6 0.000058808 -0.000017457 0.000015160 17 8 0.000164535 0.000007186 0.000040320 18 8 0.000070314 -0.000077096 0.000046080 19 6 0.000157181 -0.000081809 0.000100908 20 1 -0.000022610 0.000003520 0.000026573 21 1 0.000017963 0.000022701 -0.000044864 22 1 0.000067320 -0.000004796 0.000036906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274320 RMS 0.000064058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 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 25 Maximum DWI gradient std dev = 0.158092042 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.62910 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001445 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 1.662964 1.975387 -0.183012 2 1 0 2.488451 2.652880 -0.306721 3 6 0 0.489329 1.856905 -0.903068 4 1 0 0.289877 2.035191 -1.946008 5 6 0 1.479585 1.056993 0.898419 6 6 0 -0.412405 1.291088 0.051808 7 1 0 1.749095 1.355000 1.918071 8 1 0 -0.689990 1.822510 0.970127 9 6 0 -1.411152 0.278711 -0.386142 10 8 0 -1.406784 -0.451924 -1.349405 11 8 0 -2.442243 0.273860 0.528214 12 6 0 -3.491166 -0.713114 0.334378 13 1 0 -4.297155 -0.338213 0.973683 14 1 0 -3.787311 -0.756813 -0.719054 15 1 0 -3.116981 -1.683543 0.676390 16 6 0 1.387368 -0.414643 0.744244 17 8 0 0.949389 -1.206866 1.548867 18 8 0 1.932336 -0.806439 -0.455415 19 6 0 1.765579 -2.205454 -0.819077 20 1 0 2.558261 -2.360096 -1.557659 21 1 0 1.885682 -2.853153 0.055935 22 1 0 0.767632 -2.314364 -1.260801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075049 0.000000 3 C 1.382005 2.232867 0.000000 4 H 2.235420 2.811144 1.076704 0.000000 5 C 1.430584 2.239873 2.205861 3.234663 0.000000 6 C 2.197854 3.224591 1.430056 2.244584 2.085947 7 H 2.192452 2.679709 3.130134 4.186058 1.095962 8 H 2.624784 3.524535 2.213783 3.083702 2.301785 9 C 3.517124 4.566168 2.523833 2.900328 3.257634 10 O 4.083585 5.089190 3.020787 3.069257 3.957356 11 O 4.500418 5.537924 3.626116 4.085161 4.016352 12 C 5.836162 6.891788 4.897000 5.200926 5.306579 13 H 6.497208 7.525326 5.590274 5.932833 5.943315 14 H 6.120275 7.154105 5.015479 5.091578 5.800544 15 H 6.080643 7.154855 5.294802 5.684420 5.356141 16 C 2.578372 3.424415 2.946191 3.800478 1.482561 17 O 3.692604 4.550776 3.950991 4.812487 2.414383 18 O 2.808082 3.506889 3.062036 3.604774 2.347388 19 C 4.230194 4.938468 4.258946 4.629334 3.697992 20 H 4.635475 5.167170 4.742579 4.961343 4.344233 21 H 4.839576 5.550788 5.005410 5.518176 4.020439 22 H 4.512784 5.342752 4.195820 4.429039 4.066344 6 7 8 9 10 6 C 0.000000 7 H 2.856414 0.000000 8 H 1.096710 2.658251 0.000000 9 C 1.488020 4.056471 2.177810 0.000000 10 O 2.447505 4.888859 3.326721 1.209017 0.000000 11 O 2.319905 4.546194 2.379915 1.378122 2.263712 12 C 3.684487 5.851966 3.831469 2.414400 2.692209 13 H 4.312280 6.349486 4.204804 3.249421 3.709975 14 H 4.022204 6.485829 4.370313 2.613288 2.481372 15 H 4.068570 5.869686 4.274222 2.808785 2.923269 16 C 2.574523 2.154148 3.061257 3.096809 3.491710 17 O 3.214878 2.709058 3.492796 3.394607 3.810705 18 O 3.186644 3.215406 3.977454 3.515858 3.474855 19 C 4.210446 4.491000 5.045351 4.055876 3.663332 20 H 4.974573 5.151445 5.868137 4.908359 4.405232 21 H 4.738771 4.603776 5.415871 4.568711 4.310593 22 H 4.014313 4.953053 4.920917 3.498023 2.864370 11 12 13 14 15 11 O 0.000000 12 C 1.453248 0.000000 13 H 2.003441 1.094934 0.000000 14 H 2.104085 1.095140 1.816735 0.000000 15 H 2.075730 1.094860 1.814141 1.804283 0.000000 16 C 3.897002 4.904810 5.689665 5.388471 4.680157 17 O 3.838939 4.630044 5.348984 5.270896 4.186144 18 O 4.612105 5.481501 6.408441 5.725935 5.248418 19 C 5.066355 5.584881 6.592217 5.739613 5.133050 20 H 6.024419 6.548887 7.582377 6.598489 6.136535 21 H 5.360242 5.793771 6.737556 6.097385 5.174900 22 H 4.494750 4.821406 5.877938 4.844271 4.386440 16 17 18 19 20 16 C 0.000000 17 O 1.211139 0.000000 18 O 1.374655 2.267967 0.000000 19 C 2.407077 2.696387 1.455094 0.000000 20 H 3.233347 3.683600 2.005136 1.094424 0.000000 21 H 2.582327 2.411587 2.110140 1.095255 1.816357 22 H 2.830763 3.025529 2.068579 1.096759 1.815646 21 22 21 H 0.000000 22 H 1.809454 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831254 0.7354139 0.6114629 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9020692987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.007248 0.009736 0.000720 Rot= 0.999943 -0.009390 -0.005017 0.001163 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150869789024 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=2.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.58D-05 Max=4.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.18D-06 Max=7.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.49D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.90D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.48D-08 Max=8.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=9.45D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.41D-08 NDo= 69 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 0.000367577 0.000086364 -0.002538918 2 1 0.000320728 -0.000546694 -0.000289956 3 6 0.001268793 0.002058040 -0.000658844 4 1 -0.000238064 0.000510877 0.000161293 5 6 -0.007004235 -0.000285982 -0.000727855 6 6 0.003173433 -0.001212115 0.003574128 7 1 -0.001069889 0.000157940 -0.000054329 8 1 -0.000440475 0.000474793 -0.000508904 9 6 0.001570608 -0.000790274 0.001118322 10 8 0.000308805 0.000508296 0.000315161 11 8 0.000447102 0.000156681 0.000011040 12 6 0.000137515 0.000168128 -0.000110714 13 1 0.000015581 0.000021497 -0.000008273 14 1 0.000013071 0.000018657 -0.000008851 15 1 0.000005674 0.000013170 -0.000005529 16 6 0.000585623 -0.000630719 -0.000131322 17 8 0.000229230 -0.000347550 0.000046756 18 8 0.000226663 -0.000201374 -0.000080915 19 6 0.000072095 -0.000130209 -0.000077964 20 1 0.000002553 -0.000014690 -0.000010536 21 1 0.000003232 -0.000014514 -0.000008047 22 1 0.000004380 -0.000000322 -0.000005745 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004235 RMS 0.001204004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000305 at pt 42 Maximum DWI gradient std dev = 0.020775182 at pt 27 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 = 0.17722 NET REACTION COORDINATE UP TO THIS POINT = 0.17722 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663489 1.975545 -0.189413 2 1 0 2.499314 2.638602 -0.315120 3 6 0 0.492689 1.861942 -0.904467 4 1 0 0.282721 2.050070 -1.942908 5 6 0 1.462535 1.056188 0.896615 6 6 0 -0.404683 1.287909 0.060123 7 1 0 1.718552 1.360018 1.918222 8 1 0 -0.703675 1.839113 0.960318 9 6 0 -1.407321 0.276796 -0.383429 10 8 0 -1.406210 -0.450995 -1.348827 11 8 0 -2.441424 0.274150 0.528236 12 6 0 -3.490827 -0.712705 0.334106 13 1 0 -4.296682 -0.337570 0.973454 14 1 0 -3.786924 -0.756268 -0.719310 15 1 0 -3.116817 -1.683160 0.676233 16 6 0 1.388772 -0.416212 0.743867 17 8 0 0.949808 -1.207528 1.548989 18 8 0 1.932756 -0.806815 -0.455553 19 6 0 1.765760 -2.205762 -0.819261 20 1 0 2.558335 -2.360511 -1.557951 21 1 0 1.885785 -2.853573 0.055694 22 1 0 0.767762 -2.314356 -1.260963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074267 0.000000 3 C 1.376583 2.230935 0.000000 4 H 2.233119 2.812356 1.076029 0.000000 5 C 1.437030 2.246608 2.198576 3.231509 0.000000 6 C 2.193729 3.224651 1.437089 2.250677 2.059106 7 H 2.196367 2.689272 3.118051 4.176854 1.096147 8 H 2.635140 3.539076 2.215679 3.073468 2.304234 9 C 3.514721 4.565587 2.528677 2.903914 3.237598 10 O 4.081101 5.085988 3.025384 3.075832 3.942500 11 O 4.501119 5.541910 3.630804 4.084288 3.998522 12 C 5.836757 6.894530 4.902170 5.201672 5.289725 13 H 6.498184 7.530178 5.594865 5.931014 5.925964 14 H 6.119689 7.155788 5.020398 5.092616 5.783860 15 H 6.081676 7.155510 5.300461 5.688037 5.340698 16 C 2.582050 3.418573 2.951263 3.811122 1.482139 17 O 3.696395 4.546272 3.956014 4.821856 2.410994 18 O 2.808000 3.494512 3.065547 3.618927 2.349521 19 C 4.229717 4.925457 4.263119 4.644792 3.698175 20 H 4.634116 5.151625 4.745844 4.977934 4.347356 21 H 4.840442 5.538764 5.009861 5.532625 4.021508 22 H 4.511518 5.331481 4.200502 4.443932 4.061825 6 7 8 9 10 6 C 0.000000 7 H 2.822386 0.000000 8 H 1.097075 2.648452 0.000000 9 C 1.491432 4.030143 2.177523 0.000000 10 O 2.451934 4.870063 3.327206 1.208997 0.000000 11 O 2.322746 4.518470 2.378145 1.378589 2.262934 12 C 3.688063 5.826083 3.830422 2.415568 2.691911 13 H 4.315555 6.321190 4.200931 3.250690 3.709540 14 H 4.028117 6.461077 4.366186 2.615826 2.481388 15 H 4.069706 5.846731 4.279061 2.808325 2.923231 16 C 2.566713 2.154729 3.084100 3.093412 3.491776 17 O 3.206021 2.705474 3.516043 3.390209 3.810578 18 O 3.180788 3.221157 3.994546 3.512197 3.474657 19 C 4.205933 4.495646 5.062216 4.052344 3.663474 20 H 4.970775 5.160557 5.883811 4.905234 4.405405 21 H 4.732667 4.609916 5.435526 4.564711 4.310718 22 H 4.012008 4.950984 4.934624 3.495014 2.864609 11 12 13 14 15 11 O 0.000000 12 C 1.453554 0.000000 13 H 2.003598 1.094940 0.000000 14 H 2.104401 1.095106 1.816758 0.000000 15 H 2.075842 1.094859 1.814121 1.804359 0.000000 16 C 3.897884 4.905742 5.690632 5.389282 4.680819 17 O 3.838979 4.630338 5.349180 5.271190 4.186331 18 O 4.611916 5.481575 6.408443 5.725981 5.248533 19 C 5.066173 5.584906 6.592205 5.739627 5.133144 20 H 6.024218 6.548855 7.582318 6.598425 6.136589 21 H 5.360101 5.793857 6.737614 6.097453 5.175032 22 H 4.494493 4.821318 5.877830 4.844191 4.386466 16 17 18 19 20 16 C 0.000000 17 O 1.211236 0.000000 18 O 1.373716 2.268247 0.000000 19 C 2.405822 2.696453 1.455068 0.000000 20 H 3.232111 3.683722 2.005144 1.094434 0.000000 21 H 2.580956 2.411524 2.110165 1.095268 1.816394 22 H 2.829832 3.025564 2.068472 1.096765 1.815622 21 22 21 H 0.000000 22 H 1.809507 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2825322 0.7363404 0.6119109 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9600156573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000409 0.000240 -0.000170 Rot= 1.000000 0.000038 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151716191474 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=6.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=2.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.56D-05 Max=4.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.41D-06 Max=9.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.46D-06 Max=1.57D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.86D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.15D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.95D-09 Max=9.60D-08 NDo= 69 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 0.000641641 0.000085657 -0.004962903 2 1 0.000678166 -0.001011411 -0.000553003 3 6 0.002460385 0.004042022 -0.001226858 4 1 -0.000476230 0.000999816 0.000259415 5 6 -0.013879316 -0.000566714 -0.001578556 6 6 0.006288763 -0.002416523 0.006805354 7 1 -0.002073901 0.000316144 -0.000059417 8 1 -0.000874453 0.000999382 -0.000838056 9 6 0.003120543 -0.001538794 0.002226417 10 8 0.000636023 0.001021995 0.000641588 11 8 0.000897625 0.000321032 0.000025800 12 6 0.000284632 0.000333024 -0.000223392 13 1 0.000033878 0.000044717 -0.000015447 14 1 0.000026794 0.000037530 -0.000017161 15 1 0.000010720 0.000026347 -0.000010814 16 6 0.001124518 -0.001263353 -0.000251710 17 8 0.000470295 -0.000721594 0.000121084 18 8 0.000461669 -0.000398561 -0.000143663 19 6 0.000148090 -0.000254104 -0.000150570 20 1 0.000005061 -0.000028270 -0.000020311 21 1 0.000007258 -0.000029506 -0.000016732 22 1 0.000007840 0.000001163 -0.000011066 ------------------------------------------------------------------- Cartesian Forces: Max 0.013879316 RMS 0.002368718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001056 at pt 18 Maximum DWI gradient std dev = 0.012489365 at pt 15 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 = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35439 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664169 1.975604 -0.195587 2 1 0 2.509908 2.624314 -0.323177 3 6 0 0.495789 1.866955 -0.905931 4 1 0 0.275595 2.064813 -1.939722 5 6 0 1.445270 1.055433 0.894566 6 6 0 -0.396860 1.284851 0.068375 7 1 0 1.688222 1.364812 1.917910 8 1 0 -0.717062 1.854936 0.950020 9 6 0 -1.403444 0.274889 -0.380668 10 8 0 -1.405601 -0.450031 -1.348214 11 8 0 -2.440575 0.274454 0.528264 12 6 0 -3.490464 -0.712288 0.333826 13 1 0 -4.296169 -0.336896 0.973226 14 1 0 -3.786519 -0.755704 -0.719570 15 1 0 -3.116653 -1.682772 0.676073 16 6 0 1.390160 -0.417786 0.743554 17 8 0 0.950253 -1.208217 1.549115 18 8 0 1.933187 -0.807183 -0.455672 19 6 0 1.765949 -2.206074 -0.819446 20 1 0 2.558408 -2.360928 -1.558251 21 1 0 1.885896 -2.854012 0.055440 22 1 0 0.767889 -2.314325 -1.261119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 C 1.371680 2.229321 0.000000 4 H 2.231166 2.813967 1.075340 0.000000 5 C 1.443283 2.253385 2.191317 3.228029 0.000000 6 C 2.189671 3.224403 1.443932 2.256766 2.031912 7 H 2.200117 2.698886 3.106143 4.167354 1.096346 8 H 2.645229 3.553351 2.217139 3.062682 2.306070 9 C 3.512398 4.564803 2.533310 2.907516 3.217241 10 O 4.078693 5.082667 3.029739 3.082327 3.927333 11 O 4.501865 5.545635 3.635272 4.083370 3.980439 12 C 5.837404 6.897031 4.907108 5.202357 5.272640 13 H 6.499185 7.534727 5.599200 5.929122 5.908374 14 H 6.119199 7.157279 5.025060 5.093610 5.766911 15 H 6.082743 7.155954 5.305943 5.691583 5.325095 16 C 2.585611 3.412642 2.956475 3.821717 1.481963 17 O 3.700051 4.541618 3.961120 4.831135 2.407817 18 O 2.807832 3.482146 3.069179 3.632957 2.351711 19 C 4.229183 4.912475 4.267359 4.660112 3.698391 20 H 4.632712 5.136185 4.749201 4.994390 4.350506 21 H 4.841216 5.526735 5.014395 5.546943 4.022691 22 H 4.510229 5.320200 4.205152 4.458667 4.057227 6 7 8 9 10 6 C 0.000000 7 H 2.788322 0.000000 8 H 1.097644 2.638640 0.000000 9 C 1.494949 4.003722 2.176786 0.000000 10 O 2.456440 4.851078 3.326986 1.208991 0.000000 11 O 2.325761 4.490763 2.376194 1.379056 2.262127 12 C 3.691803 5.800212 3.829112 2.416748 2.691597 13 H 4.318961 6.292946 4.196984 3.251948 3.709078 14 H 4.034167 6.436278 4.361713 2.618401 2.481411 15 H 4.071038 5.823808 4.283510 2.807885 2.923198 16 C 2.558961 2.155368 3.106168 3.089967 3.491820 17 O 3.197294 2.702052 3.538610 3.385788 3.810434 18 O 3.174957 3.226680 4.010819 3.508506 3.474434 19 C 4.201491 4.500043 5.078203 4.048797 3.663606 20 H 4.967013 5.169338 5.898612 4.902092 4.405565 21 H 4.726661 4.615880 5.454343 4.560699 4.310837 22 H 4.009771 4.948665 4.947419 3.491979 2.864828 11 12 13 14 15 11 O 0.000000 12 C 1.453869 0.000000 13 H 2.003739 1.094948 0.000000 14 H 2.104728 1.095069 1.816783 0.000000 15 H 2.075973 1.094854 1.814094 1.804437 0.000000 16 C 3.898727 4.906638 5.691540 5.390076 4.681464 17 O 3.839032 4.630642 5.349373 5.271499 4.186542 18 O 4.611709 5.481633 6.408416 5.726022 5.248655 19 C 5.065983 5.584918 6.592174 5.739638 5.133246 20 H 6.024003 6.548803 7.582236 6.598350 6.136645 21 H 5.359964 5.793939 6.737665 6.097526 5.175180 22 H 4.494209 4.821198 5.877687 4.844090 4.386484 16 17 18 19 20 16 C 0.000000 17 O 1.211291 0.000000 18 O 1.372826 2.268514 0.000000 19 C 2.404612 2.696508 1.455058 0.000000 20 H 3.230930 3.683833 2.005169 1.094443 0.000000 21 H 2.579622 2.411459 2.110209 1.095279 1.816426 22 H 2.828921 3.025582 2.068366 1.096775 1.815603 21 22 21 H 0.000000 22 H 1.809565 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2819716 0.7372772 0.6123604 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0212529190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000406 0.000229 -0.000176 Rot= 1.000000 0.000037 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153089105301 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=6.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.37D-04 Max=2.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=5.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.43D-06 Max=9.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.77D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.70D-08 Max=6.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.18D-09 Max=8.62D-08 NDo= 69 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 0.001024096 -0.000007323 -0.006972224 2 1 0.000986375 -0.001439396 -0.000766475 3 6 0.003312153 0.005835533 -0.001806884 4 1 -0.000692395 0.001434640 0.000354479 5 6 -0.020356617 -0.000803409 -0.002586471 6 6 0.009198451 -0.003390413 0.009678980 7 1 -0.002975225 0.000445470 -0.000100514 8 1 -0.001249882 0.001418487 -0.001159595 9 6 0.004585399 -0.002212784 0.003280931 10 8 0.000986186 0.001535067 0.000993529 11 8 0.001355642 0.000485236 0.000049804 12 6 0.000441224 0.000497934 -0.000333531 13 1 0.000052504 0.000067769 -0.000023001 14 1 0.000041402 0.000056936 -0.000025646 15 1 0.000015856 0.000038908 -0.000016234 16 6 0.001605986 -0.001841357 -0.000297906 17 8 0.000723285 -0.001101893 0.000194245 18 8 0.000684689 -0.000566575 -0.000177244 19 6 0.000229968 -0.000370946 -0.000215898 20 1 0.000007535 -0.000041502 -0.000029758 21 1 0.000011239 -0.000044525 -0.000025387 22 1 0.000012129 0.000004143 -0.000015199 ------------------------------------------------------------------- Cartesian Forces: Max 0.020356617 RMS 0.003442793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001526 at pt 27 Maximum DWI gradient std dev = 0.007153349 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.53157 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665006 1.975536 -0.201514 2 1 0 2.520253 2.610004 -0.330837 3 6 0 0.498588 1.871947 -0.907456 4 1 0 0.268482 2.079386 -1.936473 5 6 0 1.427754 1.054723 0.892234 6 6 0 -0.388955 1.281947 0.076521 7 1 0 1.658110 1.369381 1.917112 8 1 0 -0.730028 1.869855 0.939388 9 6 0 -1.399499 0.272998 -0.377845 10 8 0 -1.404943 -0.449026 -1.347551 11 8 0 -2.439683 0.274773 0.528301 12 6 0 -3.490072 -0.711854 0.333536 13 1 0 -4.295615 -0.336185 0.972988 14 1 0 -3.786080 -0.755108 -0.719839 15 1 0 -3.116487 -1.682373 0.675904 16 6 0 1.391515 -0.419366 0.743313 17 8 0 0.950733 -1.208946 1.549249 18 8 0 1.933631 -0.807543 -0.455772 19 6 0 1.766153 -2.206392 -0.819629 20 1 0 2.558487 -2.361354 -1.558555 21 1 0 1.886016 -2.854473 0.055174 22 1 0 0.768024 -2.314271 -1.261268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072717 0.000000 3 C 1.367339 2.228081 0.000000 4 H 2.229607 2.816042 1.074643 0.000000 5 C 1.449299 2.260167 2.184053 3.224194 0.000000 6 C 2.185663 3.223844 1.450532 2.262803 2.004358 7 H 2.203643 2.708451 3.094389 4.157558 1.096562 8 H 2.654997 3.567298 2.218183 3.051476 2.307095 9 C 3.510116 4.563799 2.537688 2.911103 3.196491 10 O 4.076332 5.079226 3.033815 3.088697 3.911786 11 O 4.502632 5.549089 3.639478 4.082389 3.962049 12 C 5.838079 6.899285 4.911771 5.202950 5.255278 13 H 6.500194 7.538969 5.603241 5.927136 5.890510 14 H 6.118776 7.158571 5.029414 5.094510 5.749638 15 H 6.083817 7.156177 5.311214 5.695030 5.309296 16 C 2.589025 3.406601 2.961836 3.832260 1.482035 17 O 3.703550 4.536793 3.966325 4.840336 2.404873 18 O 2.807550 3.469778 3.072952 3.646856 2.353947 19 C 4.228571 4.899515 4.271683 4.675281 3.698628 20 H 4.631250 5.120854 4.752678 5.010700 4.353677 21 H 4.841871 5.514686 5.019029 5.561118 4.023988 22 H 4.508890 5.308906 4.209774 4.473216 4.052521 6 7 8 9 10 6 C 0.000000 7 H 2.754251 0.000000 8 H 1.098411 2.628616 0.000000 9 C 1.498541 3.977167 2.175603 0.000000 10 O 2.460991 4.831865 3.326081 1.208999 0.000000 11 O 2.328946 4.463056 2.374068 1.379524 2.261282 12 C 3.695703 5.774342 3.827548 2.417952 2.691263 13 H 4.322499 6.264757 4.192990 3.253206 3.708588 14 H 4.040327 6.411410 4.356940 2.621017 2.481436 15 H 4.072577 5.800912 4.287533 2.807474 2.923166 16 C 2.551304 2.156037 3.127287 3.086441 3.491814 17 O 3.188768 2.698791 3.560323 3.381337 3.810268 18 O 3.169181 3.231948 4.026166 3.504768 3.474173 19 C 4.197151 4.504173 5.093216 4.045231 3.663725 20 H 4.963318 5.177772 5.912460 4.898932 4.405711 21 H 4.720796 4.621655 5.472184 4.556664 4.310942 22 H 4.007625 4.946073 4.959229 3.488918 2.865024 11 12 13 14 15 11 O 0.000000 12 C 1.454195 0.000000 13 H 2.003872 1.094956 0.000000 14 H 2.105064 1.095030 1.816806 0.000000 15 H 2.076119 1.094846 1.814062 1.804515 0.000000 16 C 3.899504 4.907479 5.692374 5.390828 4.682074 17 O 3.839098 4.630962 5.349576 5.271824 4.186782 18 O 4.611473 5.481671 6.408357 5.726044 5.248782 19 C 5.065782 5.584920 6.592130 5.739641 5.133361 20 H 6.023772 6.548734 7.582133 6.598258 6.136706 21 H 5.359822 5.794016 6.737709 6.097594 5.175342 22 H 4.493894 4.821049 5.877513 4.843965 4.386497 16 17 18 19 20 16 C 0.000000 17 O 1.211304 0.000000 18 O 1.371997 2.268771 0.000000 19 C 2.403456 2.696552 1.455066 0.000000 20 H 3.229820 3.683934 2.005219 1.094449 0.000000 21 H 2.578335 2.411385 2.110273 1.095288 1.816454 22 H 2.828029 3.025580 2.068258 1.096789 1.815587 21 22 21 H 0.000000 22 H 1.809625 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2814494 0.7382301 0.6128146 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0867102759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000401 0.000216 -0.000180 Rot= 1.000000 0.000036 0.000032 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154931093760 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=6.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=2.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.36D-05 Max=5.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.28D-06 Max=9.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.38D-06 Max=1.47D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.67D-07 Max=3.88D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.16D-08 Max=5.77D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.50D-09 Max=7.70D-08 NDo= 69 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 0.001469441 -0.000219487 -0.008514043 2 1 0.001237768 -0.001814557 -0.000922235 3 6 0.003798613 0.007380800 -0.002351056 4 1 -0.000880149 0.001798998 0.000440050 5 6 -0.026207347 -0.000969322 -0.003704991 6 6 0.011772287 -0.004095778 0.012047250 7 1 -0.003740565 0.000542054 -0.000168099 8 1 -0.001538502 0.001715193 -0.001448907 9 6 0.005929876 -0.002784018 0.004255384 10 8 0.001360974 0.002034958 0.001365210 11 8 0.001817016 0.000645465 0.000086420 12 6 0.000610130 0.000661700 -0.000440111 13 1 0.000072079 0.000091147 -0.000030575 14 1 0.000057501 0.000076999 -0.000034061 15 1 0.000020537 0.000050814 -0.000021851 16 6 0.001965405 -0.002336370 -0.000284643 17 8 0.000995573 -0.001491001 0.000271676 18 8 0.000898868 -0.000703657 -0.000182588 19 6 0.000318003 -0.000479190 -0.000272241 20 1 0.000010316 -0.000053917 -0.000038407 21 1 0.000015522 -0.000059307 -0.000033862 22 1 0.000016656 0.000008479 -0.000018318 ------------------------------------------------------------------- Cartesian Forces: Max 0.026207347 RMS 0.004388001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001784 at pt 28 Maximum DWI gradient std dev = 0.004991063 at pt 24 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.70875 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665988 1.975312 -0.207187 2 1 0 2.530357 2.595657 -0.338063 3 6 0 0.501073 1.876923 -0.909033 4 1 0 0.261373 2.093768 -1.933180 5 6 0 1.409966 1.054062 0.889603 6 6 0 -0.380988 1.279214 0.084516 7 1 0 1.628258 1.373714 1.915833 8 1 0 -0.742451 1.883790 0.928563 9 6 0 -1.395468 0.271125 -0.374952 10 8 0 -1.404222 -0.447973 -1.346831 11 8 0 -2.438735 0.275107 0.528353 12 6 0 -3.489640 -0.711396 0.333232 13 1 0 -4.295014 -0.335428 0.972738 14 1 0 -3.785595 -0.754467 -0.720122 15 1 0 -3.116319 -1.681960 0.675723 16 6 0 1.392805 -0.420942 0.743140 17 8 0 0.951259 -1.209727 1.549396 18 8 0 1.934093 -0.807895 -0.455850 19 6 0 1.766377 -2.206716 -0.819811 20 1 0 2.558574 -2.361791 -1.558866 21 1 0 1.886147 -2.854959 0.054894 22 1 0 0.768168 -2.314189 -1.261410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071957 0.000000 3 C 1.363560 2.227236 0.000000 4 H 2.228459 2.818613 1.073944 0.000000 5 C 1.455059 2.266927 2.176759 3.219994 0.000000 6 C 2.181685 3.222968 1.456855 2.268750 1.976455 7 H 2.206933 2.717899 3.082796 4.147499 1.096803 8 H 2.664373 3.580834 2.218820 3.039956 2.307134 9 C 3.507835 4.562555 2.541790 2.914657 3.175303 10 O 4.073977 5.075649 3.037591 3.094909 3.895819 11 O 4.503384 5.552252 3.643400 4.081331 3.943320 12 C 5.838746 6.901276 4.916138 5.203429 5.237608 13 H 6.501175 7.542887 5.606961 5.925033 5.872341 14 H 6.118378 7.159648 5.033431 5.095283 5.732002 15 H 6.084868 7.156166 5.316260 5.698359 5.293280 16 C 2.592254 3.400425 2.967329 3.842732 1.482357 17 O 3.706871 4.531777 3.971643 4.849470 2.402182 18 O 2.807126 3.457394 3.076876 3.660621 2.356234 19 C 4.227853 4.886567 4.276103 4.690287 3.698891 20 H 4.629710 5.105629 4.756289 5.026853 4.356874 21 H 4.842382 5.502602 5.023772 5.575144 4.025410 22 H 4.507470 5.297591 4.214372 4.487561 4.047701 6 7 8 9 10 6 C 0.000000 7 H 2.720242 0.000000 8 H 1.099355 2.618232 0.000000 9 C 1.502173 3.950483 2.173999 0.000000 10 O 2.465551 4.812427 3.324527 1.209019 0.000000 11 O 2.332284 4.435366 2.371794 1.379994 2.260393 12 C 3.699745 5.748495 3.825762 2.419180 2.690906 13 H 4.326154 6.236645 4.188983 3.254465 3.708064 14 H 4.046561 6.386487 4.351929 2.623679 2.481459 15 H 4.074324 5.778064 4.291124 2.807096 2.923136 16 C 2.543749 2.156719 3.147299 3.082783 3.491715 17 O 3.180500 2.695695 3.581052 3.376857 3.810078 18 O 3.163483 3.236949 4.040502 3.500972 3.473865 19 C 4.192934 4.508027 5.107178 4.041640 3.663827 20 H 4.959703 5.185848 5.925288 4.895748 4.405838 21 H 4.715100 4.627232 5.488949 4.552599 4.311026 22 H 4.005575 4.943204 4.970008 3.485825 2.865194 11 12 13 14 15 11 O 0.000000 12 C 1.454532 0.000000 13 H 2.003996 1.094963 0.000000 14 H 2.105408 1.094988 1.816831 0.000000 15 H 2.076282 1.094835 1.814025 1.804593 0.000000 16 C 3.900169 4.908224 5.693094 5.391494 4.682618 17 O 3.839182 4.631304 5.349795 5.272168 4.187063 18 O 4.611201 5.481683 6.408265 5.726039 5.248915 19 C 5.065567 5.584909 6.592072 5.739631 5.133489 20 H 6.023522 6.548644 7.582007 6.598141 6.136772 21 H 5.359672 5.794085 6.737746 6.097653 5.175521 22 H 4.493544 4.820867 5.877305 4.843809 4.386506 16 17 18 19 20 16 C 0.000000 17 O 1.211278 0.000000 18 O 1.371241 2.269019 0.000000 19 C 2.402366 2.696581 1.455093 0.000000 20 H 3.228799 3.684021 2.005296 1.094453 0.000000 21 H 2.577112 2.411295 2.110362 1.095295 1.816479 22 H 2.827150 3.025557 2.068147 1.096806 1.815572 21 22 21 H 0.000000 22 H 1.809687 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2809717 0.7392043 0.6132774 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1572564693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000393 0.000202 -0.000182 Rot= 1.000000 0.000035 0.000031 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157171330295 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=6.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.25D-04 Max=1.85D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.21D-05 Max=5.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=9.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.32D-06 Max=1.35D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.55D-07 Max=3.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=4.62D-08 Max=5.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.81D-09 Max=7.19D-08 NDo= 69 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 0.001922828 -0.000549491 -0.009598386 2 1 0.001430365 -0.002130360 -0.001019349 3 6 0.003954240 0.008658264 -0.002831901 4 1 -0.001035970 0.002086750 0.000512699 5 6 -0.031284437 -0.001072779 -0.004873723 6 6 0.013915669 -0.004529378 0.013839881 7 1 -0.004352496 0.000605636 -0.000253504 8 1 -0.001731010 0.001890363 -0.001685216 9 6 0.007129238 -0.003238819 0.005128490 10 8 0.001759630 0.002510376 0.001750114 11 8 0.002278147 0.000797819 0.000138489 12 6 0.000791888 0.000824419 -0.000541266 13 1 0.000092405 0.000114632 -0.000038219 14 1 0.000075454 0.000097786 -0.000042411 15 1 0.000024851 0.000061961 -0.000027745 16 6 0.002169595 -0.002730060 -0.000229052 17 8 0.001289246 -0.001887018 0.000356975 18 8 0.001103244 -0.000808933 -0.000159156 19 6 0.000411873 -0.000576487 -0.000318370 20 1 0.000013520 -0.000065160 -0.000046046 21 1 0.000020182 -0.000073488 -0.000041924 22 1 0.000021538 0.000013967 -0.000020381 ------------------------------------------------------------------- Cartesian Forces: Max 0.031284437 RMS 0.005184213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001872 at pt 19 Maximum DWI gradient std dev = 0.003767945 at pt 24 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88593 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667091 1.974908 -0.212611 2 1 0 2.540225 2.581252 -0.344826 3 6 0 0.503243 1.881890 -0.910656 4 1 0 0.254265 2.107949 -1.929856 5 6 0 1.391897 1.053444 0.886670 6 6 0 -0.372989 1.276666 0.092323 7 1 0 1.598716 1.377801 1.914090 8 1 0 -0.754237 1.896690 0.917683 9 6 0 -1.391338 0.269274 -0.371981 10 8 0 -1.403426 -0.446867 -1.346044 11 8 0 -2.437721 0.275459 0.528423 12 6 0 -3.489162 -0.710908 0.332914 13 1 0 -4.294355 -0.334615 0.972469 14 1 0 -3.785049 -0.753771 -0.720422 15 1 0 -3.116144 -1.681529 0.675526 16 6 0 1.394000 -0.422504 0.743027 17 8 0 0.951842 -1.210570 1.549561 18 8 0 1.934578 -0.808239 -0.455904 19 6 0 1.766625 -2.207050 -0.819993 20 1 0 2.558672 -2.362242 -1.559184 21 1 0 1.886294 -2.855472 0.054600 22 1 0 0.768326 -2.314081 -1.261545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071212 0.000000 3 C 1.360317 2.226783 0.000000 4 H 2.227714 2.821692 1.073248 0.000000 5 C 1.460563 2.273639 2.169426 3.215432 0.000000 6 C 2.177718 3.221779 1.462890 2.274575 1.948240 7 H 2.209993 2.727166 3.071377 4.137220 1.097075 8 H 2.673296 3.593888 2.219076 3.028232 2.306061 9 C 3.505506 4.561048 2.545612 2.918169 3.153652 10 O 4.071578 5.071916 3.041063 3.100946 3.879405 11 O 4.504080 5.555104 3.647031 4.080189 3.924229 12 C 5.839362 6.902981 4.920200 5.203780 5.219609 13 H 6.502089 7.546458 5.610348 5.922800 5.853848 14 H 6.117957 7.160484 5.037097 5.095903 5.713978 15 H 6.085858 7.155902 5.321081 5.701563 5.277035 16 C 2.595267 3.394084 2.972936 3.853115 1.482923 17 O 3.710001 4.526541 3.977087 4.858552 2.399757 18 O 2.806537 3.444967 3.080960 3.674254 2.358574 19 C 4.227007 4.873610 4.280629 4.705130 3.699181 20 H 4.628072 5.090495 4.760045 5.042846 4.360101 21 H 4.842729 5.490458 5.028632 5.589019 4.026958 22 H 4.505937 5.286235 4.218953 4.501694 4.042758 6 7 8 9 10 6 C 0.000000 7 H 2.686388 0.000000 8 H 1.100454 2.607386 0.000000 9 C 1.505805 3.923693 2.172006 0.000000 10 O 2.470074 4.792780 3.322373 1.209051 0.000000 11 O 2.335747 4.407726 2.369394 1.380465 2.259457 12 C 3.703899 5.722702 3.823785 2.420434 2.690523 13 H 4.329896 6.208648 4.184992 3.255724 3.707502 14 H 4.052824 6.361539 4.346740 2.626383 2.481475 15 H 4.076266 5.755297 4.294287 2.806753 2.923105 16 C 2.536305 2.157404 3.166084 3.078945 3.491476 17 O 3.172548 2.692767 3.600700 3.372351 3.809863 18 O 3.157886 3.241673 4.053777 3.497112 3.473501 19 C 4.188859 4.511602 5.120053 4.038022 3.663905 20 H 4.956184 5.193560 5.937065 4.892536 4.405941 21 H 4.709601 4.632602 5.504576 4.548503 4.311083 22 H 4.003626 4.940060 4.979741 3.482699 2.865333 11 12 13 14 15 11 O 0.000000 12 C 1.454879 0.000000 13 H 2.004111 1.094971 0.000000 14 H 2.105759 1.094945 1.816856 0.000000 15 H 2.076464 1.094820 1.813983 1.804672 0.000000 16 C 3.900678 4.908832 5.693659 5.392028 4.683065 17 O 3.839289 4.631674 5.350039 5.272535 4.187392 18 O 4.610889 5.481665 6.408133 5.725999 5.249053 19 C 5.065333 5.584884 6.591996 5.739601 5.133633 20 H 6.023248 6.548529 7.581855 6.597992 6.136843 21 H 5.359509 5.794146 6.737776 6.097699 5.175720 22 H 4.493154 4.820650 5.877061 4.843615 4.386510 16 17 18 19 20 16 C 0.000000 17 O 1.211218 0.000000 18 O 1.370566 2.269257 0.000000 19 C 2.401350 2.696595 1.455142 0.000000 20 H 3.227882 3.684094 2.005404 1.094453 0.000000 21 H 2.575969 2.411184 2.110475 1.095301 1.816499 22 H 2.826276 3.025513 2.068033 1.096825 1.815558 21 22 21 H 0.000000 22 H 1.809749 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2805424 0.7402046 0.6137523 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2336030303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000384 0.000187 -0.000183 Rot= 1.000000 0.000033 0.000031 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159733661221 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=5.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.20D-04 Max=1.69D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.04D-05 Max=4.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=8.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.24D-06 Max=1.17D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.41D-07 Max=2.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.33D-08 Max=4.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=6.44D-08 NDo= 69 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 0.002329542 -0.000981791 -0.010275650 2 1 0.001566452 -0.002386559 -0.001062421 3 6 0.003846825 0.009676600 -0.003234685 4 1 -0.001158813 0.002299984 0.000570829 5 6 -0.035506376 -0.001136147 -0.006027879 6 6 0.015568653 -0.004711822 0.015046080 7 1 -0.004806534 0.000638217 -0.000347520 8 1 -0.001831343 0.001957464 -0.001856458 9 6 0.008166590 -0.003575260 0.005885295 10 8 0.002179929 0.002951429 0.002140665 11 8 0.002735220 0.000939099 0.000208533 12 6 0.000986076 0.000986217 -0.000635581 13 1 0.000113195 0.000137975 -0.000045996 14 1 0.000095433 0.000119300 -0.000050689 15 1 0.000028938 0.000072314 -0.000033969 16 6 0.002206825 -0.003015751 -0.000149360 17 8 0.001603365 -0.002285725 0.000452576 18 8 0.001295800 -0.000883428 -0.000106888 19 6 0.000510755 -0.000660828 -0.000353528 20 1 0.000017256 -0.000074841 -0.000052514 21 1 0.000025314 -0.000086730 -0.000049369 22 1 0.000026899 0.000020282 -0.000021470 ------------------------------------------------------------------- Cartesian Forces: Max 0.035506376 RMS 0.005824396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001855 at pt 19 Maximum DWI gradient std dev = 0.002968753 at pt 24 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668286 1.974306 -0.217800 2 1 0 2.549858 2.566757 -0.351107 3 6 0 0.505112 1.886864 -0.912318 4 1 0 0.247156 2.121936 -1.926510 5 6 0 1.373546 1.052859 0.883438 6 6 0 -0.365001 1.274311 0.099906 7 1 0 1.569541 1.381629 1.911910 8 1 0 -0.765322 1.908539 0.906876 9 6 0 -1.387100 0.267448 -0.368927 10 8 0 -1.402541 -0.445702 -1.345182 11 8 0 -2.436628 0.275830 0.528516 12 6 0 -3.488626 -0.710383 0.332580 13 1 0 -4.293632 -0.333738 0.972177 14 1 0 -3.784428 -0.753007 -0.720745 15 1 0 -3.115962 -1.681078 0.675308 16 6 0 1.395067 -0.424045 0.742968 17 8 0 0.952493 -1.211487 1.549748 18 8 0 1.935089 -0.808576 -0.455928 19 6 0 1.766901 -2.207392 -0.820173 20 1 0 2.558786 -2.362704 -1.559508 21 1 0 1.886459 -2.856014 0.054290 22 1 0 0.768503 -2.313943 -1.261672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070486 0.000000 3 C 1.357562 2.226702 0.000000 4 H 2.227351 2.825278 1.072560 0.000000 5 C 1.465831 2.280286 2.162055 3.210527 0.000000 6 C 2.173749 3.220285 1.468643 2.280255 1.919768 7 H 2.212844 2.736201 3.060153 4.126769 1.097387 8 H 2.681728 3.606409 2.218995 3.016409 2.303799 9 C 3.503082 4.559252 2.549165 2.921641 3.131525 10 O 4.069079 5.067994 3.044236 3.106801 3.862524 11 O 4.504677 5.557618 3.650378 4.078965 3.904761 12 C 5.839881 6.904373 4.923962 5.203997 5.201267 13 H 6.502889 7.549656 5.613406 5.920429 5.835017 14 H 6.117456 7.161050 5.040413 5.096355 5.695546 15 H 6.086748 7.155358 5.325687 5.704642 5.260552 16 C 2.598039 3.387542 2.978639 3.863396 1.483725 17 O 3.712931 4.521057 3.982674 4.867605 2.397606 18 O 2.805765 3.432463 3.085210 3.687767 2.360968 19 C 4.226011 4.860612 4.285269 4.719819 3.699493 20 H 4.626319 5.075422 4.763954 5.058688 4.363353 21 H 4.842894 5.478221 5.033621 5.602756 4.028629 22 H 4.504259 5.274807 4.223529 4.515621 4.037688 6 7 8 9 10 6 C 0.000000 7 H 2.652796 0.000000 8 H 1.101682 2.596018 0.000000 9 C 1.509391 3.896837 2.169668 0.000000 10 O 2.474513 4.772951 3.319679 1.209089 0.000000 11 O 2.339296 4.380177 2.366888 1.380935 2.258470 12 C 3.708124 5.697004 3.821643 2.421710 2.690110 13 H 4.333684 6.180807 4.181034 3.256979 3.706898 14 H 4.059060 6.336601 4.341426 2.629122 2.481479 15 H 4.078382 5.732652 4.297032 2.806447 2.923071 16 C 2.528988 2.158083 3.183566 3.074886 3.491053 17 O 3.164968 2.690011 3.619217 3.367827 3.809624 18 O 3.152424 3.246117 4.065976 3.493184 3.473071 19 C 4.184950 4.514897 5.131836 4.034375 3.663953 20 H 4.952783 5.200902 5.947795 4.889295 4.406013 21 H 4.704332 4.637759 5.519041 4.544372 4.311108 22 H 4.001785 4.936652 4.988443 3.479540 2.865437 11 12 13 14 15 11 O 0.000000 12 C 1.455235 0.000000 13 H 2.004214 1.094980 0.000000 14 H 2.106116 1.094901 1.816882 0.000000 15 H 2.076664 1.094802 1.813936 1.804751 0.000000 16 C 3.900987 4.909264 5.694031 5.392387 4.683385 17 O 3.839423 4.632078 5.350314 5.272927 4.187779 18 O 4.610528 5.481612 6.407957 5.725913 5.249197 19 C 5.065077 5.584841 6.591901 5.739545 5.133792 20 H 6.022945 6.548386 7.581673 6.597803 6.136920 21 H 5.359330 5.794197 6.737797 6.097726 5.175940 22 H 4.492723 4.820393 5.876776 4.843377 4.386511 16 17 18 19 20 16 C 0.000000 17 O 1.211127 0.000000 18 O 1.369978 2.269486 0.000000 19 C 2.400416 2.696592 1.455214 0.000000 20 H 3.227079 3.684148 2.005543 1.094450 0.000000 21 H 2.574921 2.411049 2.110614 1.095304 1.816514 22 H 2.825398 3.025449 2.067916 1.096847 1.815543 21 22 21 H 0.000000 22 H 1.809813 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2801642 0.7412349 0.6142420 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3163004863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000373 0.000172 -0.000182 Rot= 1.000000 0.000031 0.000031 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162541952156 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=5.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.86D-05 Max=4.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.27D-06 Max=7.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.13D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.27D-07 Max=2.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.99D-08 Max=4.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.35D-09 Max=5.57D-08 NDo= 69 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 0.002645369 -0.001494372 -0.010612554 2 1 0.001650784 -0.002586740 -0.001059211 3 6 0.003551636 0.010459933 -0.003554681 4 1 -0.001249269 0.002445767 0.000614187 5 6 -0.038834172 -0.001186230 -0.007105183 6 6 0.016696489 -0.004674324 0.015691257 7 1 -0.005107509 0.000643178 -0.000441434 8 1 -0.001851583 0.001936440 -0.001958656 9 6 0.009031174 -0.003798617 0.006516351 10 8 0.002618711 0.003349279 0.002528495 11 8 0.003184051 0.001066597 0.000298684 12 6 0.001191519 0.001147160 -0.000721982 13 1 0.000134115 0.000160902 -0.000053958 14 1 0.000117452 0.000141487 -0.000058878 15 1 0.000032949 0.000081876 -0.000040547 16 6 0.002080378 -0.003196376 -0.000062338 17 8 0.001934851 -0.002681663 0.000559767 18 8 0.001473997 -0.000929428 -0.000026514 19 6 0.000613561 -0.000730606 -0.000377329 20 1 0.000021628 -0.000082570 -0.000057695 21 1 0.000031018 -0.000098738 -0.000056034 22 1 0.000032852 0.000027043 -0.000021746 ------------------------------------------------------------------- Cartesian Forces: Max 0.038834172 RMS 0.006309035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001788 at pt 29 Maximum DWI gradient std dev = 0.002455281 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.24029 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669537 1.973485 -0.222772 2 1 0 2.559261 2.552129 -0.356897 3 6 0 0.506696 1.891862 -0.914015 4 1 0 0.240047 2.135753 -1.923146 5 6 0 1.354920 1.052285 0.879920 6 6 0 -0.357074 1.272158 0.107230 7 1 0 1.540786 1.385187 1.909327 8 1 0 -0.775674 1.919352 0.896257 9 6 0 -1.382747 0.265650 -0.365786 10 8 0 -1.401552 -0.444475 -1.344237 11 8 0 -2.435444 0.276222 0.528639 12 6 0 -3.488024 -0.709814 0.332226 13 1 0 -4.292835 -0.332787 0.971858 14 1 0 -3.783715 -0.752164 -0.721093 15 1 0 -3.115768 -1.680603 0.675066 16 6 0 1.395978 -0.425558 0.742953 17 8 0 0.953225 -1.212487 1.549963 18 8 0 1.935629 -0.808904 -0.455918 19 6 0 1.767210 -2.207743 -0.820351 20 1 0 2.558919 -2.363176 -1.559838 21 1 0 1.886648 -2.856588 0.053964 22 1 0 0.768704 -2.313775 -1.261791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069779 0.000000 3 C 1.355240 2.226961 0.000000 4 H 2.227340 2.829357 1.071881 0.000000 5 C 1.470892 2.286851 2.154663 3.205311 0.000000 6 C 2.169772 3.218501 1.474134 2.285777 1.891115 7 H 2.215518 2.744962 3.049151 4.116202 1.097747 8 H 2.689649 3.618369 2.218628 3.004588 2.300327 9 C 3.500513 4.557137 2.552473 2.925084 3.108922 10 O 4.066423 5.063844 3.047126 3.112484 3.845166 11 O 4.505129 5.559766 3.653455 4.077665 3.884910 12 C 5.840253 6.905420 4.927436 5.204082 5.182574 13 H 6.503530 7.552453 5.616144 5.917918 5.815842 14 H 6.116816 7.161308 5.043383 5.096631 5.676693 15 H 6.087496 7.154503 5.330097 5.707606 5.243824 16 C 2.600551 3.380757 2.984427 3.873574 1.484744 17 O 3.715657 4.515285 3.988428 4.876660 2.395727 18 O 2.804790 3.419834 3.089634 3.701183 2.363411 19 C 4.224844 4.847527 4.290039 4.734379 3.699822 20 H 4.624432 5.060365 4.768025 5.074399 4.366624 21 H 4.842863 5.465843 5.038753 5.616380 4.030413 22 H 4.502405 5.263264 4.228118 4.529367 4.032485 6 7 8 9 10 6 C 0.000000 7 H 2.619580 0.000000 8 H 1.103018 2.584111 0.000000 9 C 1.512882 3.869955 2.167031 0.000000 10 O 2.478815 4.752967 3.316507 1.209131 0.000000 11 O 2.342882 4.352759 2.364288 1.381404 2.257432 12 C 3.712370 5.671439 3.819358 2.423003 2.689666 13 H 4.337470 6.153163 4.177112 3.258224 3.706250 14 H 4.065202 6.311711 4.336027 2.631887 2.481467 15 H 4.080641 5.710163 4.299377 2.806177 2.923035 16 C 2.521820 2.158749 3.199716 3.070568 3.490401 17 O 3.157819 2.687431 3.636598 3.363294 3.809358 18 O 3.147132 3.250280 4.077122 3.489185 3.472563 19 C 4.181232 4.517915 5.142560 4.030699 3.663963 20 H 4.949524 5.207872 5.957513 4.886023 4.406045 21 H 4.699326 4.642699 5.532361 4.540209 4.311092 22 H 4.000064 4.932993 4.996163 3.476349 2.865500 11 12 13 14 15 11 O 0.000000 12 C 1.455600 0.000000 13 H 2.004305 1.094988 0.000000 14 H 2.106476 1.094855 1.816911 0.000000 15 H 2.076883 1.094781 1.813885 1.804830 0.000000 16 C 3.901053 4.909479 5.694172 5.392525 4.683545 17 O 3.839588 4.632522 5.350629 5.273348 4.188231 18 O 4.610111 5.481515 6.407730 5.725769 5.249342 19 C 5.064795 5.584775 6.591784 5.739454 5.133968 20 H 6.022609 6.548209 7.581458 6.597565 6.137001 21 H 5.359131 5.794236 6.737812 6.097731 5.176183 22 H 4.492247 4.820095 5.876451 4.843088 4.386507 16 17 18 19 20 16 C 0.000000 17 O 1.211013 0.000000 18 O 1.369478 2.269704 0.000000 19 C 2.399566 2.696571 1.455310 0.000000 20 H 3.226398 3.684183 2.005715 1.094442 0.000000 21 H 2.573979 2.410883 2.110779 1.095304 1.816524 22 H 2.824506 3.025367 2.067797 1.096871 1.815529 21 22 21 H 0.000000 22 H 1.809877 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798381 0.7422985 0.6147491 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4057546990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000361 0.000157 -0.000180 Rot= 1.000000 0.000028 0.000030 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165522851029 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=5.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.69D-05 Max=3.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.89D-06 Max=6.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.12D-07 Max=2.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.63D-08 Max=3.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.67D-09 Max=5.00D-08 NDo= 69 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 0.002840818 -0.002064327 -0.010675398 2 1 0.001689111 -0.002736202 -0.001018736 3 6 0.003135386 0.011037587 -0.003793504 4 1 -0.001308803 0.002533423 0.000643311 5 6 -0.041251012 -0.001247867 -0.008049648 6 6 0.017280317 -0.004449012 0.015817418 7 1 -0.005265866 0.000624476 -0.000527759 8 1 -0.001807722 0.001849096 -0.001994017 9 6 0.009716063 -0.003917483 0.007016050 10 8 0.003072249 0.003695699 0.002904727 11 8 0.003619913 0.001177816 0.000410677 12 6 0.001406506 0.001307108 -0.000799570 13 1 0.000154794 0.000183121 -0.000062153 14 1 0.000141432 0.000164272 -0.000066941 15 1 0.000037004 0.000090688 -0.000047469 16 6 0.001802776 -0.003281518 0.000018303 17 8 0.002279212 -0.003068991 0.000678785 18 8 0.001635087 -0.000949897 0.000080340 19 6 0.000719130 -0.000784597 -0.000389731 20 1 0.000026734 -0.000087986 -0.000061502 21 1 0.000037392 -0.000109262 -0.000061786 22 1 0.000039477 0.000033856 -0.000021397 ------------------------------------------------------------------- Cartesian Forces: Max 0.041251012 RMS 0.006641848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001708 at pt 29 Maximum DWI gradient std dev = 0.002084849 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.41748 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670808 1.972425 -0.227552 2 1 0 2.568439 2.537308 -0.362196 3 6 0 0.508017 1.896911 -0.915746 4 1 0 0.232936 2.149441 -1.919767 5 6 0 1.336035 1.051699 0.876132 6 6 0 -0.349270 1.270220 0.114262 7 1 0 1.512496 1.388466 1.906379 8 1 0 -0.785295 1.929171 0.885920 9 6 0 -1.378274 0.263880 -0.362555 10 8 0 -1.400441 -0.443182 -1.343200 11 8 0 -2.434155 0.276634 0.528799 12 6 0 -3.487344 -0.709193 0.331852 13 1 0 -4.291956 -0.331751 0.971505 14 1 0 -3.782893 -0.751225 -0.721473 15 1 0 -3.115559 -1.680098 0.674794 16 6 0 1.396704 -0.427040 0.742972 17 8 0 0.954050 -1.213582 1.550213 18 8 0 1.936203 -0.809224 -0.455869 19 6 0 1.767556 -2.208103 -0.820526 20 1 0 2.559078 -2.363655 -1.560173 21 1 0 1.886866 -2.857195 0.053621 22 1 0 0.768935 -2.313577 -1.261903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069095 0.000000 3 C 1.353291 2.227524 0.000000 4 H 2.227645 2.833909 1.071214 0.000000 5 C 1.475780 2.293319 2.147283 3.199830 0.000000 6 C 2.165790 3.216451 1.479392 2.291128 1.862378 7 H 2.218047 2.753414 3.038402 4.105576 1.098162 8 H 2.697060 3.629760 2.218039 2.992857 2.295668 9 C 3.497750 4.554670 2.555563 2.928523 3.085851 10 O 4.063546 5.059417 3.049749 3.118020 3.827324 11 O 4.505386 5.561517 3.656281 4.076305 3.864674 12 C 5.840423 6.906083 4.930638 5.204043 5.163523 13 H 6.503962 7.554818 5.618575 5.915270 5.796319 14 H 6.115970 7.161211 5.046016 5.096730 5.657411 15 H 6.088059 7.153299 5.334333 5.710476 5.226848 16 C 2.602784 3.373681 2.990295 3.883657 1.485962 17 O 3.718176 4.509184 3.994379 4.885764 2.394117 18 O 2.803594 3.407019 3.094248 3.714541 2.365896 19 C 4.223482 4.834295 4.294956 4.748850 3.700158 20 H 4.622391 5.045263 4.772270 5.090017 4.369904 21 H 4.842620 5.453266 5.044048 5.629933 4.032293 22 H 4.500342 5.251550 4.232743 4.542974 4.027143 6 7 8 9 10 6 C 0.000000 7 H 2.586859 0.000000 8 H 1.104442 2.571681 0.000000 9 C 1.516220 3.843086 2.164142 0.000000 10 O 2.482922 4.732854 3.312921 1.209171 0.000000 11 O 2.346444 4.325501 2.361600 1.381868 2.256343 12 C 3.716575 5.646035 3.816940 2.424304 2.689187 13 H 4.341192 6.125749 4.173220 3.259453 3.705554 14 H 4.071173 6.286893 4.330569 2.634663 2.481433 15 H 4.083004 5.687862 4.301340 2.805940 2.922993 16 C 2.514835 2.159395 3.214543 3.065952 3.489469 17 O 3.151170 2.685027 3.652876 3.358766 3.809066 18 O 3.142057 3.254165 4.087267 3.485113 3.471964 19 C 4.177740 4.520662 5.152286 4.026995 3.663924 20 H 4.946440 5.214474 5.966285 4.882721 4.406028 21 H 4.694628 4.647419 5.544589 4.536017 4.311027 22 H 3.998476 4.929100 5.002968 3.473129 2.865516 11 12 13 14 15 11 O 0.000000 12 C 1.455970 0.000000 13 H 2.004381 1.094996 0.000000 14 H 2.106838 1.094810 1.816941 0.000000 15 H 2.077119 1.094756 1.813832 1.804910 0.000000 16 C 3.900834 4.909435 5.694045 5.392394 4.683515 17 O 3.839787 4.633012 5.350991 5.273799 4.188760 18 O 4.609630 5.481366 6.407444 5.725553 5.249487 19 C 5.064482 5.584683 6.591643 5.739319 5.134158 20 H 6.022234 6.547994 7.581206 6.597267 6.137086 21 H 5.358908 5.794261 6.737820 6.097708 5.176453 22 H 4.491726 4.819753 5.876084 4.842742 4.386500 16 17 18 19 20 16 C 0.000000 17 O 1.210878 0.000000 18 O 1.369067 2.269910 0.000000 19 C 2.398801 2.696529 1.455431 0.000000 20 H 3.225844 3.684194 2.005920 1.094432 0.000000 21 H 2.573153 2.410684 2.110971 1.095302 1.816530 22 H 2.823586 3.025269 2.067676 1.096896 1.815512 21 22 21 H 0.000000 22 H 1.809943 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795638 0.7433989 0.6152759 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5022497156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000348 0.000142 -0.000177 Rot= 1.000000 0.000025 0.000030 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168606737931 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=3.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.56D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.98D-07 Max=1.77D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.28D-08 Max=3.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.04D-09 Max=4.68D-08 NDo= 69 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 0.002900653 -0.002671064 -0.010521453 2 1 0.001687193 -0.002840490 -0.000950078 3 6 0.002649522 0.011437716 -0.003955623 4 1 -0.001339162 0.002572674 0.000659104 5 6 -0.042748507 -0.001340471 -0.008813081 6 6 0.017310563 -0.004063389 0.015470505 7 1 -0.005294755 0.000586153 -0.000600442 8 1 -0.001716664 0.001716233 -0.001968901 9 6 0.010215954 -0.003941051 0.007380879 10 8 0.003536469 0.003982561 0.003260146 11 8 0.004037419 0.001270226 0.000545899 12 6 0.001628860 0.001465752 -0.000867511 13 1 0.000174840 0.000204296 -0.000070605 14 1 0.000167215 0.000187519 -0.000074823 15 1 0.000041189 0.000098722 -0.000054709 16 6 0.001391625 -0.003284684 0.000082404 17 8 0.002630988 -0.003442160 0.000809096 18 8 0.001776246 -0.000948097 0.000211168 19 6 0.000826324 -0.000821903 -0.000390957 20 1 0.000032673 -0.000090776 -0.000063874 21 1 0.000044527 -0.000118089 -0.000066519 22 1 0.000046831 0.000040322 -0.000020625 ------------------------------------------------------------------- Cartesian Forces: Max 0.042748507 RMS 0.006827327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001638 at pt 29 Maximum DWI gradient std dev = 0.001806857 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.59466 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672064 1.971104 -0.232162 2 1 0 2.577401 2.522219 -0.367013 3 6 0 0.509093 1.902041 -0.917514 4 1 0 0.225825 2.163064 -1.916374 5 6 0 1.316914 1.051073 0.872096 6 6 0 -0.341667 1.268510 0.120962 7 1 0 1.484701 1.391455 1.903110 8 1 0 -0.794214 1.938060 0.875939 9 6 0 -1.373674 0.262141 -0.359231 10 8 0 -1.399188 -0.441821 -1.342062 11 8 0 -2.432747 0.277069 0.529007 12 6 0 -3.486573 -0.708508 0.331454 13 1 0 -4.290984 -0.330619 0.971110 14 1 0 -3.781940 -0.750174 -0.721888 15 1 0 -3.115329 -1.679558 0.674486 16 6 0 1.397212 -0.428491 0.743016 17 8 0 0.954983 -1.214785 1.550505 18 8 0 1.936813 -0.809537 -0.455773 19 6 0 1.767946 -2.208472 -0.820697 20 1 0 2.559268 -2.364135 -1.560513 21 1 0 1.887122 -2.857836 0.053260 22 1 0 0.769205 -2.313349 -1.262009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068433 0.000000 3 C 1.351658 2.228356 0.000000 4 H 2.228234 2.838912 1.070558 0.000000 5 C 1.480532 2.299672 2.139959 3.194145 0.000000 6 C 2.161815 3.214166 1.484448 2.296304 1.833677 7 H 2.220469 2.761536 3.027941 4.094949 1.098637 8 H 2.703980 3.640599 2.217291 2.981295 2.289895 9 C 3.494741 4.551813 2.558469 2.931995 3.062326 10 O 4.060378 5.054652 3.052125 3.123448 3.808994 11 O 4.505398 5.562836 3.658877 4.074907 3.844054 12 C 5.840335 6.906318 4.933582 5.203898 5.144113 13 H 6.504132 7.556717 5.620713 5.912493 5.776452 14 H 6.114846 7.160706 5.048314 5.096658 5.637693 15 H 6.088389 7.151701 5.338423 5.713284 5.209623 16 C 2.604721 3.366259 2.996247 3.893669 1.487353 17 O 3.720483 4.502701 4.000567 4.894975 2.392769 18 O 2.802152 3.393940 3.099071 3.727894 2.368413 19 C 4.221898 4.820838 4.300047 4.763294 3.700488 20 H 4.620167 5.030032 4.776706 5.105597 4.373177 21 H 4.842145 5.440413 5.049534 5.643474 4.034253 22 H 4.498031 5.239591 4.237435 4.556504 4.021658 6 7 8 9 10 6 C 0.000000 7 H 2.554758 0.000000 8 H 1.105933 2.558771 0.000000 9 C 1.519342 3.816260 2.161047 0.000000 10 O 2.486769 4.712627 3.308981 1.209203 0.000000 11 O 2.349910 4.298421 2.358823 1.382326 2.255204 12 C 3.720664 5.620810 3.814392 2.425603 2.688672 13 H 4.344775 6.098581 4.169336 3.260655 3.704810 14 H 4.076881 6.262164 4.325062 2.637432 2.481372 15 H 4.085425 5.665767 4.302943 2.805732 2.922945 16 C 2.508079 2.160017 3.228092 3.061001 3.488206 17 O 3.145099 2.682800 3.668128 3.354257 3.808745 18 O 3.137255 3.257775 4.096493 3.480968 3.471256 19 C 4.174517 4.523143 5.161101 4.023264 3.663825 20 H 4.943570 5.220712 5.974196 4.879389 4.405948 21 H 4.690289 4.651920 5.555806 4.531798 4.310902 22 H 3.997044 4.924986 5.008950 3.469883 2.865476 11 12 13 14 15 11 O 0.000000 12 C 1.456343 0.000000 13 H 2.004441 1.095005 0.000000 14 H 2.107198 1.094764 1.816974 0.000000 15 H 2.077371 1.094728 1.813776 1.804989 0.000000 16 C 3.900283 4.909088 5.693608 5.391942 4.683257 17 O 3.840026 4.633553 5.351412 5.274284 4.189375 18 O 4.609074 5.481153 6.407090 5.725248 5.249625 19 C 5.064133 5.584560 6.591474 5.739131 5.134365 20 H 6.021816 6.547735 7.580913 6.596899 6.137175 21 H 5.358659 5.794272 6.737823 6.097651 5.176753 22 H 4.491158 4.819365 5.875674 4.842330 4.386492 16 17 18 19 20 16 C 0.000000 17 O 1.210728 0.000000 18 O 1.368744 2.270103 0.000000 19 C 2.398119 2.696465 1.455577 0.000000 20 H 3.225421 3.684178 2.006160 1.094417 0.000000 21 H 2.572448 2.410444 2.111187 1.095298 1.816531 22 H 2.822625 3.025160 2.067554 1.096923 1.815492 21 22 21 H 0.000000 22 H 1.810010 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793398 0.7445393 0.6158246 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6059686066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000334 0.000128 -0.000172 Rot= 1.000000 0.000022 0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171727708871 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=3.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.24D-06 Max=6.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.65D-07 Max=9.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.85D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.94D-08 Max=2.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.56D-09 Max=4.40D-08 NDo= 69 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 0.002821065 -0.003297407 -0.010196364 2 1 0.001650273 -0.002904518 -0.000861796 3 6 0.002129682 0.011683991 -0.004045529 4 1 -0.001341986 0.002572589 0.000662584 5 6 -0.043319862 -0.001476636 -0.009355144 6 6 0.016783989 -0.003537961 0.014694180 7 1 -0.005208107 0.000532046 -0.000654931 8 1 -0.001594404 0.001556206 -0.001892161 9 6 0.010525465 -0.003877429 0.007607981 10 8 0.004006912 0.004201274 0.003585114 11 8 0.004430333 0.001340983 0.000705401 12 6 0.001855965 0.001622388 -0.000924882 13 1 0.000193822 0.000224052 -0.000079320 14 1 0.000194593 0.000211064 -0.000082458 15 1 0.000045518 0.000105983 -0.000062225 16 6 0.000867152 -0.003221372 0.000123343 17 8 0.002983942 -0.003796254 0.000949560 18 8 0.001894572 -0.000927404 0.000362688 19 6 0.000934103 -0.000841918 -0.000381511 20 1 0.000039538 -0.000090681 -0.000064761 21 1 0.000052498 -0.000125034 -0.000070149 22 1 0.000054939 0.000046039 -0.000019620 ------------------------------------------------------------------- Cartesian Forces: Max 0.043319862 RMS 0.006869820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001583 at pt 29 Maximum DWI gradient std dev = 0.001608923 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.77184 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673266 1.969489 -0.236629 2 1 0 2.586158 2.506762 -0.371364 3 6 0 0.509938 1.907291 -0.919321 4 1 0 0.218711 2.176711 -1.912962 5 6 0 1.297587 1.050372 0.867839 6 6 0 -0.334358 1.267053 0.127283 7 1 0 1.457418 1.394140 1.899563 8 1 0 -0.802487 1.946102 0.866367 9 6 0 -1.368942 0.260436 -0.355809 10 8 0 -1.397766 -0.440388 -1.340813 11 8 0 -2.431201 0.277526 0.529274 12 6 0 -3.485692 -0.707749 0.331030 13 1 0 -4.289906 -0.329378 0.970665 14 1 0 -3.780829 -0.748988 -0.722347 15 1 0 -3.115075 -1.678978 0.674135 16 6 0 1.397469 -0.429913 0.743072 17 8 0 0.956041 -1.216113 1.550847 18 8 0 1.937463 -0.809842 -0.455623 19 6 0 1.768387 -2.208849 -0.820864 20 1 0 2.559499 -2.364610 -1.560857 21 1 0 1.887424 -2.858513 0.052880 22 1 0 0.769521 -2.313092 -1.262111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067795 0.000000 3 C 1.350285 2.229420 0.000000 4 H 2.229072 2.844339 1.069917 0.000000 5 C 1.485180 2.305886 2.132754 3.188332 0.000000 6 C 2.157870 3.211688 1.489336 2.301295 1.805164 7 H 2.222821 2.769312 3.017806 4.084380 1.099171 8 H 2.710443 3.650922 2.216449 2.969965 2.283121 9 C 3.491432 4.548520 2.561224 2.935553 3.038369 10 O 4.056842 5.049472 3.054273 3.128826 3.790176 11 O 4.505108 5.563680 3.661265 4.073506 3.823059 12 C 5.839923 6.906070 4.936281 5.203673 5.124345 13 H 6.503982 7.558108 5.622565 5.909603 5.756245 14 H 6.113362 7.159722 5.050277 5.096430 5.617535 15 H 6.088433 7.149653 5.342391 5.716077 5.192153 16 C 2.606340 3.358424 3.002297 3.903649 1.488888 17 O 3.722572 4.495773 4.007043 4.904374 2.391675 18 O 2.800436 3.380498 3.104136 3.741316 2.370947 19 C 4.220057 4.807055 4.305345 4.777793 3.700796 20 H 4.617727 5.014566 4.781360 5.121217 4.376424 21 H 4.841413 5.427190 5.055248 5.657086 4.036267 22 H 4.495427 5.227293 4.242231 4.570047 4.016021 6 7 8 9 10 6 C 0.000000 7 H 2.523409 0.000000 8 H 1.107474 2.545453 0.000000 9 C 1.522176 3.789499 2.157790 0.000000 10 O 2.490280 4.692292 3.304744 1.209221 0.000000 11 O 2.353192 4.271520 2.355948 1.382772 2.254022 12 C 3.724549 5.595764 3.811707 2.426884 2.688118 13 H 4.348131 6.071664 4.165427 3.261817 3.704016 14 H 4.082212 6.237520 4.319497 2.640168 2.481275 15 H 4.087851 5.643884 4.304210 2.805547 2.922888 16 C 2.501622 2.160610 3.240441 3.055675 3.486549 17 O 3.139710 2.680747 3.682464 3.349788 3.808393 18 O 3.132801 3.261117 4.104901 3.476747 3.470419 19 C 4.171619 4.525367 5.169116 4.019511 3.663649 20 H 4.940971 5.226595 5.981355 4.876028 4.405791 21 H 4.686379 4.656201 5.566122 4.527559 4.310706 22 H 3.995798 4.920666 5.014216 3.466619 2.865371 11 12 13 14 15 11 O 0.000000 12 C 1.456715 0.000000 13 H 2.004481 1.095015 0.000000 14 H 2.107554 1.094719 1.817010 0.000000 15 H 2.077637 1.094698 1.813720 1.805069 0.000000 16 C 3.899346 4.908384 5.692815 5.391107 4.682730 17 O 3.840310 4.634154 5.351903 5.274804 4.190089 18 O 4.608430 5.480863 6.406659 5.724833 5.249752 19 C 5.063741 5.584399 6.591275 5.738876 5.134587 20 H 6.021347 6.547424 7.580575 6.596445 6.137269 21 H 5.358379 5.794268 6.737824 6.097555 5.177090 22 H 4.490544 4.818928 5.875221 4.841844 4.386483 16 17 18 19 20 16 C 0.000000 17 O 1.210566 0.000000 18 O 1.368507 2.270280 0.000000 19 C 2.397517 2.696376 1.455749 0.000000 20 H 3.225129 3.684132 2.006433 1.094399 0.000000 21 H 2.571871 2.410158 2.111429 1.095291 1.816527 22 H 2.821602 3.025043 2.067431 1.096950 1.815468 21 22 21 H 0.000000 22 H 1.810081 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791633 0.7457235 0.6163972 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7170089412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000319 0.000115 -0.000167 Rot= 1.000000 0.000019 0.000029 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174823293676 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=3.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.94D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=9.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.73D-07 Max=1.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.64D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-09 Max=4.04D-08 NDo= 69 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 0.002606771 -0.003929327 -0.009734716 2 1 0.001582807 -0.002932158 -0.000761752 3 6 0.001598029 0.011794392 -0.004066106 4 1 -0.001318588 0.002541087 0.000654788 5 6 -0.042959107 -0.001661748 -0.009643498 6 6 0.015704609 -0.002886131 0.013528880 7 1 -0.005019536 0.000465705 -0.000688065 8 1 -0.001455084 0.001384457 -0.001773879 9 6 0.010637833 -0.003732843 0.007693792 10 8 0.004478545 0.004342284 0.003869481 11 8 0.004791338 0.001386766 0.000889910 12 6 0.002084587 0.001775837 -0.000970586 13 1 0.000211259 0.000241951 -0.000088278 14 1 0.000223323 0.000234695 -0.000089746 15 1 0.000049949 0.000112417 -0.000069955 16 6 0.000251213 -0.003107930 0.000137697 17 8 0.003330995 -0.004127068 0.001098583 18 8 0.001986909 -0.000891311 0.000530894 19 6 0.001041530 -0.000844253 -0.000362138 20 1 0.000047424 -0.000087500 -0.000064132 21 1 0.000061381 -0.000129932 -0.000072609 22 1 0.000063816 0.000050609 -0.000018567 ------------------------------------------------------------------- Cartesian Forces: Max 0.042959107 RMS 0.006773856 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= -0.0005476288 Current lowest Hessian eigenvalue = 0.0000385653 Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001544 at pt 29 Maximum DWI gradient std dev = 0.001487013 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.94902 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674377 1.967538 -0.240980 2 1 0 2.594720 2.490815 -0.375273 3 6 0 0.510558 1.912709 -0.921173 4 1 0 0.211595 2.190496 -1.909524 5 6 0 1.278096 1.049557 0.863391 6 6 0 -0.327462 1.265884 0.133166 7 1 0 1.430656 1.396507 1.895784 8 1 0 -0.810193 1.953400 0.857233 9 6 0 -1.364072 0.258767 -0.352285 10 8 0 -1.396142 -0.438881 -1.339439 11 8 0 -2.429495 0.278008 0.529616 12 6 0 -3.484683 -0.706899 0.330576 13 1 0 -4.288709 -0.328011 0.970158 14 1 0 -3.779528 -0.747641 -0.722858 15 1 0 -3.114789 -1.678349 0.673732 16 6 0 1.397433 -0.431315 0.743131 17 8 0 0.957246 -1.217588 1.551252 18 8 0 1.938159 -0.810142 -0.455409 19 6 0 1.768890 -2.209233 -0.821024 20 1 0 2.559782 -2.365072 -1.561202 21 1 0 1.887787 -2.859231 0.052479 22 1 0 0.769897 -2.312807 -1.262210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067185 0.000000 3 C 1.349127 2.230683 0.000000 4 H 2.230130 2.850158 1.069290 0.000000 5 C 1.489752 2.311928 2.125750 3.182487 0.000000 6 C 2.153988 3.209067 1.494085 2.306094 1.777032 7 H 2.225138 2.776735 3.008038 4.073929 1.099766 8 H 2.716498 3.660781 2.215574 2.958921 2.275504 9 C 3.487759 4.544733 2.563863 2.939268 3.014012 10 O 4.052845 5.043779 3.056211 3.134237 3.770869 11 O 4.504452 5.563997 3.663461 4.072146 3.801699 12 C 5.839108 6.905269 4.938742 5.203405 5.104223 13 H 6.503444 7.558938 5.624137 5.906622 5.735713 14 H 6.111422 7.158173 5.051893 5.096066 5.596933 15 H 6.088128 7.147085 5.346266 5.718916 5.174445 16 C 2.607617 3.350099 3.008472 3.913654 1.490532 17 O 3.724433 4.488326 4.013873 4.914062 2.390825 18 O 2.798404 3.366572 3.109485 3.754904 2.373478 19 C 4.217914 4.792821 4.310897 4.792454 3.701060 20 H 4.615023 4.998729 4.786269 5.136976 4.379620 21 H 4.840389 5.413476 5.061242 5.670875 4.038308 22 H 4.492476 5.214539 4.247181 4.583716 4.010229 6 7 8 9 10 6 C 0.000000 7 H 2.492963 0.000000 8 H 1.109044 2.531822 0.000000 9 C 1.524634 3.762815 2.154414 0.000000 10 O 2.493364 4.671842 3.300259 1.209220 0.000000 11 O 2.356186 4.244787 2.352957 1.383201 2.252802 12 C 3.728121 5.570884 3.808865 2.428127 2.687525 13 H 4.351153 6.044987 4.161449 3.262923 3.703171 14 H 4.087030 6.212943 4.313844 2.642840 2.481135 15 H 4.090221 5.622207 4.305163 2.805376 2.922822 16 C 2.495557 2.161167 3.251691 3.049928 3.484425 17 O 3.135136 2.678864 3.696034 3.345384 3.808007 18 O 3.128793 3.264195 4.112618 3.472453 3.469424 19 C 4.169126 4.527340 5.176459 4.015743 3.663376 20 H 4.938716 5.232128 5.987885 4.872643 4.405534 21 H 4.682993 4.660263 5.575674 4.523310 4.310420 22 H 3.994784 4.916150 5.018888 3.463348 2.865185 11 12 13 14 15 11 O 0.000000 12 C 1.457080 0.000000 13 H 2.004498 1.095025 0.000000 14 H 2.107898 1.094676 1.817047 0.000000 15 H 2.077915 1.094665 1.813662 1.805147 0.000000 16 C 3.897961 4.907260 5.691609 5.389815 4.681886 17 O 3.840646 4.634823 5.352481 5.275362 4.190920 18 O 4.607683 5.480478 6.406136 5.724279 5.249859 19 C 5.063302 5.584193 6.591042 5.738539 5.134827 20 H 6.020820 6.547055 7.580187 6.595890 6.137368 21 H 5.358064 5.794247 6.737827 6.097410 5.177471 22 H 4.489885 4.818439 5.874724 4.841272 4.386478 16 17 18 19 20 16 C 0.000000 17 O 1.210392 0.000000 18 O 1.368354 2.270439 0.000000 19 C 2.396989 2.696260 1.455947 0.000000 20 H 3.224970 3.684049 2.006740 1.094377 0.000000 21 H 2.571425 2.409817 2.111695 1.095281 1.816518 22 H 2.820498 3.024925 2.067309 1.096977 1.815439 21 22 21 H 0.000000 22 H 1.810155 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2790301 0.7469559 0.6169960 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8353810352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000305 0.000104 -0.000162 Rot= 1.000000 0.000015 0.000029 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177834448780 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.55D-07 Max=8.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.63D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.39D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.56D-08 NDo= 69 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 0.002268413 -0.004554852 -0.009162296 2 1 0.001488468 -0.002926063 -0.000657186 3 6 0.001066781 0.011781154 -0.004017710 4 1 -0.001269874 0.002484776 0.000636749 5 6 -0.041665917 -0.001893805 -0.009654820 6 6 0.014088932 -0.002115574 0.012014882 7 1 -0.004741912 0.000390426 -0.000698046 8 1 -0.001310576 0.001213570 -0.001624547 9 6 0.010544188 -0.003511231 0.007633162 10 8 0.004945323 0.004394519 0.004102258 11 8 0.005111743 0.001403606 0.001099781 12 6 0.002310612 0.001924211 -0.001003257 13 1 0.000226589 0.000257471 -0.000097427 14 1 0.000253064 0.000258118 -0.000096575 15 1 0.000054374 0.000117917 -0.000077813 16 6 -0.000432709 -0.002960888 0.000124914 17 8 0.003663965 -0.004431024 0.001254106 18 8 0.002049638 -0.000843469 0.000711157 19 6 0.001147764 -0.000828734 -0.000333862 20 1 0.000056431 -0.000081085 -0.000061968 21 1 0.000071236 -0.000132634 -0.000073855 22 1 0.000073463 0.000053592 -0.000017647 ------------------------------------------------------------------- Cartesian Forces: Max 0.041665917 RMS 0.006545478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001510 at pt 29 Maximum DWI gradient std dev = 0.001443393 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 = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12619 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675352 1.965194 -0.245240 2 1 0 2.603094 2.474225 -0.378775 3 6 0 0.510949 1.918354 -0.923075 4 1 0 0.204485 2.204569 -1.906051 5 6 0 1.258502 1.048583 0.858789 6 6 0 -0.321131 1.265061 0.138531 7 1 0 1.404417 1.398535 1.891821 8 1 0 -0.817436 1.960071 0.848551 9 6 0 -1.359064 0.257142 -0.348657 10 8 0 -1.394272 -0.437301 -1.337926 11 8 0 -2.427598 0.278513 0.530056 12 6 0 -3.483517 -0.705939 0.330088 13 1 0 -4.287373 -0.326496 0.969574 14 1 0 -3.777990 -0.746095 -0.723431 15 1 0 -3.114464 -1.677661 0.673264 16 6 0 1.397054 -0.432708 0.743181 17 8 0 0.958626 -1.219239 1.551734 18 8 0 1.938905 -0.810437 -0.455117 19 6 0 1.769468 -2.209624 -0.821176 20 1 0 2.560135 -2.365511 -1.561548 21 1 0 1.888226 -2.859993 0.052055 22 1 0 0.770349 -2.312496 -1.262309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066607 0.000000 3 C 1.348142 2.232112 0.000000 4 H 2.231377 2.856329 1.068682 0.000000 5 C 1.494262 2.317746 2.119051 3.176728 0.000000 6 C 2.150212 3.206365 1.498718 2.310685 1.749536 7 H 2.227452 2.783800 2.998689 4.063664 1.100414 8 H 2.722205 3.670246 2.214725 2.948209 2.267252 9 C 3.483650 4.540381 2.566424 2.943235 2.989308 10 O 4.048276 5.037449 3.057953 3.139788 3.751083 11 O 4.503352 5.563721 3.665478 4.070893 3.780001 12 C 5.837798 6.903822 4.940960 5.203146 5.083760 13 H 6.502438 7.559141 5.625421 5.903583 5.714879 14 H 6.108903 7.155940 5.053132 5.095597 5.575890 15 H 6.087395 7.143908 5.350069 5.721888 5.156517 16 C 2.608517 3.341194 3.014811 3.923759 1.492242 17 O 3.726047 4.480270 4.021142 4.924172 2.390213 18 O 2.796003 3.352012 3.115179 3.768778 2.375975 19 C 4.215407 4.777980 4.316764 4.807414 3.701254 20 H 4.611996 4.982353 4.791483 5.152999 4.382730 21 H 4.839021 5.399123 5.067580 5.684976 4.040339 22 H 4.489108 5.201182 4.252348 4.597661 4.004274 6 7 8 9 10 6 C 0.000000 7 H 2.463607 0.000000 8 H 1.110624 2.518008 0.000000 9 C 1.526617 3.736221 2.150961 0.000000 10 O 2.495915 4.651260 3.295575 1.209191 0.000000 11 O 2.358765 4.218198 2.349830 1.383603 2.251556 12 C 3.731249 5.546145 3.805838 2.429304 2.686890 13 H 4.353707 6.018534 4.157342 3.263948 3.702278 14 H 4.091161 6.188402 4.308055 2.645400 2.480941 15 H 4.092464 5.600728 4.305828 2.805212 2.922745 16 C 2.490017 2.161684 3.261972 3.043713 3.481743 17 O 3.131560 2.677150 3.709026 3.341089 3.807584 18 O 3.125360 3.267010 4.119791 3.468092 3.468235 19 C 4.167143 4.529064 5.183282 4.011972 3.662979 20 H 4.936903 5.237316 5.993932 4.869244 4.405149 21 H 4.680257 4.664104 5.584624 4.519070 4.310021 22 H 3.994070 4.911449 5.023109 3.460087 2.864902 11 12 13 14 15 11 O 0.000000 12 C 1.457428 0.000000 13 H 2.004489 1.095036 0.000000 14 H 2.108224 1.094636 1.817085 0.000000 15 H 2.078199 1.094629 1.813604 1.805225 0.000000 16 C 3.896052 4.905637 5.689925 5.387972 4.680662 17 O 3.841041 4.635572 5.353168 5.275962 4.191888 18 O 4.606813 5.479975 6.405504 5.723550 5.249939 19 C 5.062807 5.583935 6.590772 5.738097 5.135088 20 H 6.020228 6.546617 7.579744 6.595209 6.137475 21 H 5.357708 5.794211 6.737839 6.097208 5.177907 22 H 4.489183 4.817897 5.874185 4.840598 4.386483 16 17 18 19 20 16 C 0.000000 17 O 1.210210 0.000000 18 O 1.368284 2.270577 0.000000 19 C 2.396526 2.696113 1.456170 0.000000 20 H 3.224943 3.683923 2.007080 1.094352 0.000000 21 H 2.571112 2.409412 2.111983 1.095270 1.816504 22 H 2.819282 3.024813 2.067187 1.097005 1.815403 21 22 21 H 0.000000 22 H 1.810236 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2789344 0.7482417 0.6176232 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9609716674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000290 0.000094 -0.000157 Rot= 1.000000 0.000011 0.000029 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180706296255 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=2.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=5.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.10D-07 Max=8.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.55D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.25D-08 Max=1.80D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.89D-09 Max=3.41D-08 NDo= 69 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 0.001821320 -0.005162265 -0.008499032 2 1 0.001370299 -0.002887685 -0.000554891 3 6 0.000541815 0.011651347 -0.003898093 4 1 -0.001196431 0.002408957 0.000609525 5 6 -0.039456656 -0.002162932 -0.009377665 6 6 0.011976138 -0.001231005 0.010199120 7 1 -0.004387483 0.000309365 -0.000684474 8 1 -0.001170309 0.001053546 -0.001454580 9 6 0.010233619 -0.003214150 0.007418943 10 8 0.005399478 0.004344974 0.004271245 11 8 0.005381111 0.001386833 0.001334696 12 6 0.002528515 0.002064549 -0.001021193 13 1 0.000239138 0.000269985 -0.000106667 14 1 0.000283347 0.000280913 -0.000102787 15 1 0.000058612 0.000122303 -0.000085669 16 6 -0.001158675 -0.002796702 0.000087149 17 8 0.003973125 -0.004704879 0.001413457 18 8 0.002078328 -0.000787854 0.000898135 19 6 0.001252048 -0.000795457 -0.000298035 20 1 0.000066664 -0.000071345 -0.000058271 21 1 0.000082122 -0.000133008 -0.000073863 22 1 0.000083875 0.000054511 -0.000017050 ------------------------------------------------------------------- Cartesian Forces: Max 0.039456656 RMS 0.006194629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001466 at pt 29 Maximum DWI gradient std dev = 0.001483914 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 = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 2.30336 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676142 1.962378 -0.249435 2 1 0 2.611278 2.456812 -0.381919 3 6 0 0.511096 1.924297 -0.925029 4 1 0 0.197400 2.219116 -1.902530 5 6 0 1.238900 1.047398 0.854081 6 6 0 -0.315556 1.264668 0.143273 7 1 0 1.378726 1.400194 1.887724 8 1 0 -0.824339 1.966255 0.840318 9 6 0 -1.353924 0.255577 -0.344926 10 8 0 -1.392100 -0.435651 -1.336256 11 8 0 -2.425476 0.279039 0.530622 12 6 0 -3.482161 -0.704841 0.329561 13 1 0 -4.285877 -0.324809 0.968892 14 1 0 -3.776159 -0.744303 -0.724080 15 1 0 -3.114092 -1.676902 0.672715 16 6 0 1.396270 -0.434113 0.743210 17 8 0 0.960216 -1.221107 1.552312 18 8 0 1.939707 -0.810731 -0.454733 19 6 0 1.770140 -2.210021 -0.821319 20 1 0 2.560579 -2.365910 -1.561890 21 1 0 1.888767 -2.860803 0.051606 22 1 0 0.770899 -2.312166 -1.262413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066065 0.000000 3 C 1.347297 2.233674 0.000000 4 H 2.232782 2.862789 1.068097 0.000000 5 C 1.498704 2.323266 2.112790 3.171206 0.000000 6 C 2.146598 3.203653 1.503242 2.315039 1.723017 7 H 2.229788 2.790503 2.989824 4.053664 1.101107 8 H 2.727633 3.679398 2.213955 2.937874 2.258638 9 C 3.479021 4.535375 2.568939 2.947579 2.964344 10 O 4.042998 5.030321 3.059513 3.145626 3.730840 11 O 4.501710 5.562761 3.667322 4.069841 3.758012 12 C 5.835870 6.901611 4.942921 5.202972 5.062991 13 H 6.500863 7.558627 5.626399 5.900542 5.693794 14 H 6.105653 7.152870 5.053946 5.095073 5.554422 15 H 6.086137 7.140007 5.353823 5.725105 5.138409 16 C 2.608993 3.331607 3.021366 3.934063 1.493966 17 O 3.727387 4.471503 4.028957 4.934871 2.389834 18 O 2.793161 3.336637 3.121296 3.783083 2.378396 19 C 4.212457 4.762343 4.323023 4.822839 3.701345 20 H 4.608562 4.965233 4.797067 5.169440 4.385706 21 H 4.837241 5.383957 5.074345 5.699556 4.042317 22 H 4.485233 5.187043 4.257810 4.612067 3.998155 6 7 8 9 10 6 C 0.000000 7 H 2.435584 0.000000 8 H 1.112185 2.504193 0.000000 9 C 1.528008 3.709751 2.147482 0.000000 10 O 2.497806 4.630535 3.290741 1.209127 0.000000 11 O 2.360776 4.191738 2.346540 1.383965 2.250307 12 C 3.733772 5.521527 3.802584 2.430376 2.686217 13 H 4.355632 5.992296 4.153041 3.264860 3.701342 14 H 4.094391 6.163865 4.302058 2.647780 2.480678 15 H 4.094502 5.579443 4.306234 2.805042 2.922657 16 C 2.485182 2.162153 3.271438 3.036985 3.478388 17 O 3.129227 2.675607 3.721673 3.336967 3.807118 18 O 3.122676 3.269556 4.126592 3.463679 3.466800 19 C 4.165816 4.530537 5.189763 4.008229 3.662418 20 H 4.935669 5.242152 5.999661 4.865853 4.404598 21 H 4.678349 4.667716 5.593165 4.514876 4.309479 22 H 3.993755 4.906571 5.027042 3.456871 2.864494 11 12 13 14 15 11 O 0.000000 12 C 1.457748 0.000000 13 H 2.004446 1.095047 0.000000 14 H 2.108518 1.094600 1.817124 0.000000 15 H 2.078482 1.094592 1.813548 1.805300 0.000000 16 C 3.893523 4.903415 5.687677 5.385459 4.678980 17 O 3.841509 4.636416 5.353990 5.276603 4.193021 18 O 4.605795 5.479323 6.404742 5.722594 5.249979 19 C 5.062248 5.583614 6.590463 5.737526 5.135375 20 H 6.019560 6.546101 7.579242 6.594375 6.137596 21 H 5.357308 5.794160 6.737870 6.096937 5.178416 22 H 4.488444 4.817301 5.873609 4.839806 4.386506 16 17 18 19 20 16 C 0.000000 17 O 1.210019 0.000000 18 O 1.368295 2.270691 0.000000 19 C 2.396117 2.695932 1.456417 0.000000 20 H 3.225049 3.683746 2.007451 1.094322 0.000000 21 H 2.570932 2.408927 2.112290 1.095257 1.816485 22 H 2.817923 3.024719 2.067067 1.097032 1.815360 21 22 21 H 0.000000 22 H 1.810325 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788674 0.7495867 0.6182809 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0934432908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000274 0.000087 -0.000152 Rot= 1.000000 0.000007 0.000029 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183390067021 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=5.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=7.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.49D-08 NDo= 69 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 0.001285585 -0.005737606 -0.007762564 2 1 0.001231091 -0.002817425 -0.000461379 3 6 0.000026326 0.011408002 -0.003703241 4 1 -0.001098841 0.002317701 0.000574323 5 6 -0.036383144 -0.002450523 -0.008817967 6 6 0.009443896 -0.000238686 0.008145914 7 1 -0.003968600 0.000225758 -0.000648519 8 1 -0.001041173 0.000912092 -0.001274070 9 6 0.009694792 -0.002840998 0.007042389 10 8 0.005830408 0.004178830 0.004362953 11 8 0.005586941 0.001331204 0.001593009 12 6 0.002730597 0.002192254 -0.001022313 13 1 0.000248080 0.000278722 -0.000115817 14 1 0.000313457 0.000302454 -0.000108163 15 1 0.000062376 0.000125313 -0.000093338 16 6 -0.001896852 -0.002631583 0.000029365 17 8 0.004246606 -0.004945190 0.001572994 18 8 0.002067423 -0.000728927 0.001085587 19 6 0.001353690 -0.000745000 -0.000256455 20 1 0.000078221 -0.000058270 -0.000053075 21 1 0.000094080 -0.000130965 -0.000072652 22 1 0.000095040 0.000052842 -0.000016984 ------------------------------------------------------------------- Cartesian Forces: Max 0.036383144 RMS 0.005738571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 29 Maximum DWI gradient std dev = 0.001610326 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 = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 2.48050 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676685 1.958989 -0.253583 2 1 0 2.619244 2.438373 -0.384777 3 6 0 0.510967 1.930621 -0.927032 4 1 0 0.190391 2.234356 -1.898949 5 6 0 1.219434 1.045944 0.849324 6 6 0 -0.310981 1.264828 0.147252 7 1 0 1.353652 1.401445 1.883550 8 1 0 -0.831048 1.972116 0.832517 9 6 0 -1.348678 0.254101 -0.341110 10 8 0 -1.389551 -0.433947 -1.334411 11 8 0 -2.423086 0.279581 0.531355 12 6 0 -3.480572 -0.703575 0.328989 13 1 0 -4.284197 -0.322923 0.968086 14 1 0 -3.773959 -0.742208 -0.724821 15 1 0 -3.113663 -1.676059 0.672065 16 6 0 1.395002 -0.435559 0.743205 17 8 0 0.962058 -1.223241 1.553010 18 8 0 1.940569 -0.811027 -0.454235 19 6 0 1.770930 -2.210421 -0.821450 20 1 0 2.561147 -2.366247 -1.562224 21 1 0 1.889441 -2.861666 0.051127 22 1 0 0.771576 -2.311827 -1.262528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065570 0.000000 3 C 1.346566 2.235327 0.000000 4 H 2.234307 2.869438 1.067542 0.000000 5 C 1.503041 2.328376 2.107136 3.166110 0.000000 6 C 2.143209 3.201013 1.507636 2.319115 1.697935 7 H 2.232161 2.796829 2.981530 4.044035 1.101825 8 H 2.732857 3.688321 2.213309 2.927970 2.250011 9 C 3.473778 4.529610 2.571440 2.952458 2.939277 10 O 4.036848 5.022198 3.060900 3.151945 3.710199 11 O 4.499407 5.561005 3.668991 4.069125 3.735822 12 C 5.833175 6.898482 4.944588 5.202990 5.041985 13 H 6.498594 7.557281 5.627036 5.897584 5.672553 14 H 6.101480 7.148761 5.054255 5.094563 5.532576 15 H 6.084228 7.135243 5.357536 5.728719 5.120200 16 C 2.608983 3.321234 3.028204 3.944681 1.495639 17 O 3.728412 4.461917 4.037442 4.946359 2.389690 18 O 2.789783 3.320245 3.127929 3.797984 2.380682 19 C 4.208959 4.745694 4.329768 4.838920 3.701290 20 H 4.604615 4.947134 4.803101 5.186464 4.388485 21 H 4.834959 5.367778 5.081634 5.714806 4.044186 22 H 4.480743 5.171917 4.263665 4.627157 3.991882 6 7 8 9 10 6 C 0.000000 7 H 2.409232 0.000000 8 H 1.113694 2.490632 0.000000 9 C 1.528687 3.683490 2.144042 0.000000 10 O 2.498894 4.609675 3.285824 1.209019 0.000000 11 O 2.362041 4.165425 2.343066 1.384267 2.249088 12 C 3.735497 5.497043 3.799057 2.431284 2.685510 13 H 4.356738 5.966310 4.148472 3.265612 3.700378 14 H 4.096453 6.139319 4.295763 2.649878 2.480328 15 H 4.096251 5.558383 4.306420 2.804855 2.922559 16 C 2.481300 2.162563 3.280269 3.029711 3.474223 17 O 3.128461 2.674244 3.734253 3.333126 3.806606 18 O 3.120967 3.271811 4.133216 3.459255 3.465054 19 C 4.165344 4.531746 5.196105 4.004566 3.661643 20 H 4.935193 5.246609 6.005261 4.862517 4.403828 21 H 4.677504 4.671077 5.601524 4.510795 4.308750 22 H 3.993979 4.901531 5.030883 3.453763 2.863926 11 12 13 14 15 11 O 0.000000 12 C 1.458020 0.000000 13 H 2.004365 1.095059 0.000000 14 H 2.108765 1.094571 1.817162 0.000000 15 H 2.078755 1.094554 1.813492 1.805370 0.000000 16 C 3.890257 4.900471 5.684765 5.382127 4.676746 17 O 3.842064 4.637374 5.354989 5.277288 4.194355 18 O 4.604596 5.478481 6.403824 5.721345 5.249961 19 C 5.061617 5.583222 6.590118 5.736792 5.135697 20 H 6.018809 6.545497 7.578679 6.593353 6.137741 21 H 5.356860 5.794101 6.737940 6.096581 5.179023 22 H 4.487681 4.816655 5.873008 4.838876 4.386563 16 17 18 19 20 16 C 0.000000 17 O 1.209821 0.000000 18 O 1.368387 2.270779 0.000000 19 C 2.395747 2.695711 1.456684 0.000000 20 H 3.225283 3.683507 2.007850 1.094289 0.000000 21 H 2.570883 2.408345 2.112610 1.095242 1.816460 22 H 2.816382 3.024658 2.066949 1.097060 1.815307 21 22 21 H 0.000000 22 H 1.810424 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788157 0.7509962 0.6189703 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2320222815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000256 0.000082 -0.000148 Rot= 1.000000 0.000002 0.000029 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185846709515 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=9.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=5.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=7.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.43D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.05D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=3.50D-08 NDo= 69 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 0.000687841 -0.006261437 -0.006972813 2 1 0.001074111 -0.002715056 -0.000382887 3 6 -0.000475284 0.011052203 -0.003429394 4 1 -0.000978421 0.002213958 0.000532630 5 6 -0.032560433 -0.002728280 -0.008007182 6 6 0.006628792 0.000846338 0.005951130 7 1 -0.003499202 0.000143175 -0.000593382 8 1 -0.000927300 0.000794705 -0.001092639 9 6 0.008920713 -0.002389902 0.006495380 10 8 0.006223163 0.003880985 0.004363369 11 8 0.005714735 0.001231577 0.001870366 12 6 0.002905928 0.002300335 -0.001004271 13 1 0.000252440 0.000282773 -0.000124569 14 1 0.000342271 0.000321797 -0.000112386 15 1 0.000065274 0.000126578 -0.000100524 16 6 -0.002611719 -0.002481111 -0.000040437 17 8 0.004469818 -0.005147564 0.001727577 18 8 0.002010035 -0.000671757 0.001266052 19 6 0.001452017 -0.000678851 -0.000211554 20 1 0.000091183 -0.000041979 -0.000046475 21 1 0.000107116 -0.000126500 -0.000070303 22 1 0.000106924 0.000048011 -0.000017687 ------------------------------------------------------------------- Cartesian Forces: Max 0.032560433 RMS 0.005205946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001267 at pt 29 Maximum DWI gradient std dev = 0.001811600 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 = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 2.65762 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676906 1.954906 -0.257696 2 1 0 2.626926 2.418726 -0.387451 3 6 0 0.510509 1.937408 -0.929068 4 1 0 0.183553 2.250525 -1.895299 5 6 0 1.200330 1.044163 0.844595 6 6 0 -0.307688 1.265711 0.150298 7 1 0 1.329367 1.402236 1.879363 8 1 0 -0.837713 1.977841 0.825131 9 6 0 -1.343393 0.252764 -0.337257 10 8 0 -1.386539 -0.432222 -1.332380 11 8 0 -2.420385 0.280127 0.532304 12 6 0 -3.478703 -0.702105 0.328371 13 1 0 -4.282314 -0.320812 0.967126 14 1 0 -3.771303 -0.739742 -0.725675 15 1 0 -3.113168 -1.675118 0.671291 16 6 0 1.393158 -0.437082 0.743154 17 8 0 0.964201 -1.225706 1.553858 18 8 0 1.941490 -0.811332 -0.453599 19 6 0 1.771871 -2.210822 -0.821569 20 1 0 2.561882 -2.366490 -1.562542 21 1 0 1.890295 -2.862586 0.050614 22 1 0 0.772423 -2.311499 -1.262666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065131 0.000000 3 C 1.345930 2.237015 0.000000 4 H 2.235897 2.876103 1.067026 0.000000 5 C 1.507190 2.332925 2.102289 3.161671 0.000000 6 C 2.140108 3.198528 1.511839 2.322852 1.674888 7 H 2.234557 2.802741 2.973923 4.034916 1.102547 8 H 2.737946 3.697088 2.212815 2.918574 2.241819 9 C 3.467827 4.522980 2.573950 2.958058 2.914380 10 O 4.029643 5.012853 3.062124 3.158986 3.689285 11 O 4.496307 5.558319 3.670468 4.068933 3.713604 12 C 5.829535 6.894251 4.945907 5.203349 5.020885 13 H 6.495489 7.554968 5.627279 5.894846 5.651332 14 H 6.096155 7.143364 5.053950 5.094173 5.510462 15 H 6.081521 7.129458 5.361206 5.732924 5.102038 16 C 2.608413 3.309999 3.035391 3.955731 1.497184 17 O 3.729070 4.451429 4.046733 4.958858 2.389794 18 O 2.785760 3.302647 3.135180 3.813635 2.382748 19 C 4.204790 4.727821 4.337096 4.855848 3.701039 20 H 4.600029 4.927815 4.809673 5.204229 4.390978 21 H 4.832061 5.350400 5.089551 5.730920 4.045880 22 H 4.475518 5.155600 4.270023 4.643172 3.985489 6 7 8 9 10 6 C 0.000000 7 H 2.385005 0.000000 8 H 1.115103 2.477693 0.000000 9 C 1.528547 3.657640 2.140735 0.000000 10 O 2.499046 4.588755 3.280925 1.208858 0.000000 11 O 2.362370 4.139364 2.339408 1.384484 2.247960 12 C 3.736220 5.472784 3.795222 2.431950 2.684786 13 H 4.356824 5.940710 4.143579 3.266138 3.699412 14 H 4.097047 6.114828 4.289079 2.651543 2.479870 15 H 4.097637 5.537658 4.306446 2.804639 2.922453 16 C 2.478681 2.162898 3.288671 3.021901 3.469090 17 O 3.129670 2.673084 3.747085 3.329742 3.806044 18 O 3.120513 3.273727 4.139880 3.454894 3.462912 19 C 4.165978 4.532662 5.202542 4.001086 3.660588 20 H 4.935699 5.250628 6.010943 4.859320 4.402771 21 H 4.678022 4.674148 5.609958 4.506949 4.307781 22 H 3.994939 4.896361 5.034865 3.450870 2.863156 11 12 13 14 15 11 O 0.000000 12 C 1.458220 0.000000 13 H 2.004239 1.095072 0.000000 14 H 2.108938 1.094551 1.817198 0.000000 15 H 2.079002 1.094516 1.813441 1.805432 0.000000 16 C 3.886124 4.896663 5.681079 5.377798 4.673850 17 O 3.842724 4.638467 5.356212 5.278013 4.195930 18 O 4.603178 5.477399 6.402718 5.719716 5.249864 19 C 5.060910 5.582752 6.589744 5.735857 5.136070 20 H 6.017968 6.544799 7.578062 6.592107 6.137930 21 H 5.356364 5.794045 6.738078 6.096128 5.179764 22 H 4.486922 4.815976 5.872408 4.837791 4.386683 16 17 18 19 20 16 C 0.000000 17 O 1.209617 0.000000 18 O 1.368557 2.270833 0.000000 19 C 2.395398 2.695448 1.456964 0.000000 20 H 3.225641 3.683195 2.008272 1.094253 0.000000 21 H 2.570958 2.407648 2.112934 1.095227 1.816428 22 H 2.814616 3.024655 2.066835 1.097087 1.815244 21 22 21 H 0.000000 22 H 1.810535 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787590 0.7524726 0.6196899 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3751086910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000236 0.000080 -0.000145 Rot= 1.000000 -0.000003 0.000030 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188051994645 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=4.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.11D-07 Max=7.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.39D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=3.46D-08 NDo= 69 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 0.000064306 -0.006705097 -0.006157834 2 1 0.000904285 -0.002580653 -0.000324945 3 6 -0.000952729 0.010586801 -0.003077249 4 1 -0.000838510 0.002099706 0.000486502 5 6 -0.028200577 -0.002959197 -0.007011682 6 6 0.003744212 0.001989793 0.003756194 7 1 -0.002997160 0.000065783 -0.000524741 8 1 -0.000829760 0.000704358 -0.000919202 9 6 0.007918939 -0.001860085 0.005776355 10 8 0.006556839 0.003440778 0.004260804 11 8 0.005749355 0.001084608 0.002157132 12 6 0.003039452 0.002378658 -0.000964879 13 1 0.000251165 0.000281157 -0.000132406 14 1 0.000368038 0.000337538 -0.000115020 15 1 0.000066788 0.000125646 -0.000106774 16 6 -0.003261009 -0.002358966 -0.000110786 17 8 0.004625477 -0.005305556 0.001869803 18 8 0.001898396 -0.000621882 0.001430457 19 6 0.001546350 -0.000600234 -0.000166619 20 1 0.000105555 -0.000022828 -0.000038680 21 1 0.000121154 -0.000119799 -0.000067016 22 1 0.000119436 0.000039471 -0.000019414 ------------------------------------------------------------------- Cartesian Forces: Max 0.028200577 RMS 0.004639522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001081 at pt 33 Maximum DWI gradient std dev = 0.002050428 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17707 NET REACTION COORDINATE UP TO THIS POINT = 2.83469 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676719 1.950011 -0.261768 2 1 0 2.634192 2.397780 -0.390092 3 6 0 0.509662 1.944719 -0.931097 4 1 0 0.177053 2.267816 -1.891582 5 6 0 1.181917 1.042013 0.839991 6 6 0 -0.305960 1.267527 0.152240 7 1 0 1.306205 1.402514 1.875235 8 1 0 -0.844469 1.983639 0.818154 9 6 0 -1.338197 0.251657 -0.333466 10 8 0 -1.382976 -0.430543 -1.330165 11 8 0 -2.417339 0.280654 0.533530 12 6 0 -3.476515 -0.700400 0.327707 13 1 0 -4.280222 -0.318465 0.965980 14 1 0 -3.768102 -0.736840 -0.726655 15 1 0 -3.112603 -1.674075 0.670369 16 6 0 1.390649 -0.438729 0.743050 17 8 0 0.966685 -1.228565 1.554890 18 8 0 1.942456 -0.811654 -0.452798 19 6 0 1.773002 -2.211216 -0.821672 20 1 0 2.562840 -2.366592 -1.562832 21 1 0 1.891382 -2.863562 0.050065 22 1 0 0.773489 -2.311217 -1.262842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064763 0.000000 3 C 1.345381 2.238656 0.000000 4 H 2.237474 2.882516 1.066561 0.000000 5 C 1.511013 2.336731 2.098465 3.158138 0.000000 6 C 2.137335 3.196262 1.515733 2.326174 1.654581 7 H 2.236921 2.808169 2.967148 4.026493 1.103240 8 H 2.742945 3.705732 2.212479 2.909799 2.234586 9 C 3.461107 4.515410 2.576471 2.964558 2.890094 10 O 4.021224 5.002079 3.063201 3.167021 3.668335 11 O 4.492278 5.554572 3.671727 4.069503 3.691643 12 C 5.824773 6.888737 4.946802 5.204239 4.999943 13 H 6.491417 7.551559 5.627068 5.892522 5.630430 14 H 6.089446 7.136420 5.052902 5.094041 5.488295 15 H 6.077867 7.122516 5.364807 5.737937 5.084172 16 C 2.607216 3.297908 3.042980 3.967303 1.498521 17 O 3.729308 4.440036 4.056936 4.972561 2.390174 18 O 2.780989 3.283732 3.143128 3.830128 2.384493 19 C 4.199830 4.708584 4.345089 4.873755 3.700541 20 H 4.594675 4.907103 4.816849 5.222815 4.393074 21 H 4.828436 5.331719 5.098175 5.748039 4.047325 22 H 4.469456 5.137953 4.276990 4.660321 3.979054 6 7 8 9 10 6 C 0.000000 7 H 2.363474 0.000000 8 H 1.116356 2.465872 0.000000 9 C 1.527552 3.632588 2.137700 0.000000 10 O 2.498185 4.567974 3.276209 1.208640 0.000000 11 O 2.361614 4.113821 2.335614 1.384583 2.247014 12 C 3.735766 5.448991 3.791078 2.432276 2.684077 13 H 4.355720 5.915799 4.138350 3.266360 3.698497 14 H 4.095896 6.090588 4.281947 2.652576 2.479288 15 H 4.098624 5.517514 4.306407 2.804397 2.922347 16 C 2.477670 2.163135 3.296856 3.013656 3.462844 17 O 3.133293 2.672167 3.760493 3.327075 3.805429 18 O 3.121608 3.275224 4.146798 3.450733 3.460277 19 C 4.168002 4.533239 5.209318 3.997956 3.659174 20 H 4.937439 5.254103 6.016923 4.856404 4.401350 21 H 4.680240 4.676867 5.618736 4.503540 4.306511 22 H 3.996883 4.891126 5.039258 3.448374 2.862133 11 12 13 14 15 11 O 0.000000 12 C 1.458316 0.000000 13 H 2.004068 1.095086 0.000000 14 H 2.109009 1.094545 1.817228 0.000000 15 H 2.079202 1.094482 1.813394 1.805481 0.000000 16 C 3.881003 4.891858 5.676526 5.372301 4.670186 17 O 3.843505 4.639715 5.357716 5.278773 4.197790 18 O 4.601499 5.476022 6.401397 5.717610 5.249656 19 C 5.060133 5.582209 6.589365 5.734688 5.136520 20 H 6.017045 6.544016 7.577415 6.590608 6.138193 21 H 5.355830 5.794020 6.738332 6.095572 5.180687 22 H 4.486216 4.815300 5.871857 4.836549 4.386908 16 17 18 19 20 16 C 0.000000 17 O 1.209409 0.000000 18 O 1.368801 2.270849 0.000000 19 C 2.395048 2.695143 1.457243 0.000000 20 H 3.226109 3.682799 2.008702 1.094214 0.000000 21 H 2.571142 2.406819 2.113245 1.095214 1.816390 22 H 2.812597 3.024744 2.066723 1.097113 1.815169 21 22 21 H 0.000000 22 H 1.810661 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2786664 0.7540108 0.6204329 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5197508299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000210 0.000081 -0.000144 Rot= 1.000000 -0.000008 0.000030 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190001933456 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=4.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.90D-07 Max=6.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.36D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.39D-08 NDo= 69 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 -0.000536704 -0.007029173 -0.005359442 2 1 0.000729711 -0.002416333 -0.000291195 3 6 -0.001385314 0.010022456 -0.002657998 4 1 -0.000686305 0.001976296 0.000438777 5 6 -0.023633680 -0.003103431 -0.005936352 6 6 0.001074192 0.003126383 0.001748704 7 1 -0.002486900 -0.000001593 -0.000450808 8 1 -0.000746388 0.000640719 -0.000761206 9 6 0.006728696 -0.001256766 0.004901535 10 8 0.006804477 0.002862180 0.004052621 11 8 0.005678967 0.000892096 0.002434894 12 6 0.003112497 0.002414075 -0.000903147 13 1 0.000243428 0.000273093 -0.000138541 14 1 0.000388232 0.000347778 -0.000115507 15 1 0.000066344 0.000122055 -0.000111441 16 6 -0.003797795 -0.002274257 -0.000167389 17 8 0.004695418 -0.005409840 0.001989751 18 8 0.001725663 -0.000584531 0.001568240 19 6 0.001635933 -0.000515153 -0.000125862 20 1 0.000121184 -0.000001543 -0.000030071 21 1 0.000135958 -0.000111369 -0.000063158 22 1 0.000132387 0.000026859 -0.000022405 ------------------------------------------------------------------- Cartesian Forces: Max 0.023633680 RMS 0.004092672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000832 at pt 33 Maximum DWI gradient std dev = 0.002250405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17701 NET REACTION COORDINATE UP TO THIS POINT = 3.01170 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676053 1.944238 -0.265780 2 1 0 2.640852 2.375646 -0.392895 3 6 0 0.508370 1.952553 -0.933052 4 1 0 0.171118 2.286283 -1.887820 5 6 0 1.164597 1.039493 0.835612 6 6 0 -0.305975 1.270479 0.152970 7 1 0 1.284670 1.402250 1.871238 8 1 0 -0.851382 1.989708 0.811607 9 6 0 -1.333291 0.250910 -0.329907 10 8 0 -1.378803 -0.429018 -1.327798 11 8 0 -2.413946 0.281125 0.535085 12 6 0 -3.473996 -0.698454 0.327010 13 1 0 -4.277948 -0.315903 0.964630 14 1 0 -3.764304 -0.733473 -0.727764 15 1 0 -3.111974 -1.672937 0.669286 16 6 0 1.387420 -0.440549 0.742895 17 8 0 0.969524 -1.231866 1.556129 18 8 0 1.943432 -0.812002 -0.451814 19 6 0 1.774359 -2.211597 -0.821760 20 1 0 2.564087 -2.366499 -1.563078 21 1 0 1.892765 -2.864588 0.049478 22 1 0 0.774828 -2.311038 -1.263078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064475 0.000000 3 C 1.344918 2.240146 0.000000 4 H 2.238937 2.888316 1.066160 0.000000 5 C 1.514336 2.339628 2.095826 3.155720 0.000000 6 C 2.134886 3.194237 1.519153 2.329013 1.637662 7 H 2.239146 2.813010 2.961337 4.018959 1.103871 8 H 2.747864 3.714225 2.212270 2.901787 2.228824 9 C 3.453640 4.506915 2.578971 2.972051 2.867010 10 O 4.011529 4.989770 3.064168 3.176278 3.647705 11 O 4.487251 5.549698 3.672741 4.071079 3.670342 12 C 5.818782 6.881839 4.947204 5.205861 4.979526 13 H 6.486314 7.546992 5.626360 5.890843 5.610262 14 H 6.081205 7.127747 5.051002 5.094331 5.466408 15 H 6.073179 7.114370 5.368292 5.743946 5.066952 16 C 2.605368 3.285128 3.050978 3.979406 1.499590 17 O 3.729098 4.427886 4.068072 4.987546 2.390872 18 O 2.775420 3.263582 3.151786 3.847412 2.385808 19 C 4.194012 4.688020 4.353764 4.892627 3.699767 20 H 4.588467 4.884993 4.824636 5.242150 4.394663 21 H 4.824019 5.311815 5.107520 5.766166 4.048466 22 H 4.462530 5.119010 4.284638 4.678689 3.972716 6 7 8 9 10 6 C 0.000000 7 H 2.345199 0.000000 8 H 1.117390 2.455737 0.000000 9 C 1.525802 3.608926 2.135114 0.000000 10 O 2.496383 4.547688 3.271921 1.208371 0.000000 11 O 2.359741 4.089253 2.331808 1.384535 2.246366 12 C 3.734079 5.426095 3.786707 2.432169 2.683435 13 H 4.353386 5.892089 4.132870 3.266206 3.697711 14 H 4.092867 6.066982 4.274400 2.652757 2.478578 15 H 4.099258 5.498359 4.306449 2.804155 2.922253 16 C 2.478551 2.163244 3.305012 3.005211 3.455415 17 O 3.139663 2.671550 3.774726 3.325465 3.804766 18 O 3.124471 3.276194 4.154130 3.446963 3.457060 19 C 4.171659 4.533423 5.216643 3.995416 3.657334 20 H 4.940615 5.256890 6.023379 4.853977 4.399496 21 H 4.684437 4.679156 5.628088 4.500855 4.304886 22 H 4.000074 4.885937 5.044333 3.446528 2.860824 11 12 13 14 15 11 O 0.000000 12 C 1.458278 0.000000 13 H 2.003859 1.095099 0.000000 14 H 2.108948 1.094556 1.817249 0.000000 15 H 2.079330 1.094454 1.813357 1.805512 0.000000 16 C 3.874840 4.885985 5.671075 5.365529 4.665699 17 O 3.844418 4.641135 5.359554 5.279554 4.199960 18 O 4.599526 5.474302 6.399843 5.714942 5.249305 19 C 5.059308 5.581622 6.589026 5.733278 5.137083 20 H 6.016063 6.543183 7.576786 6.588858 6.138578 21 H 5.355286 5.794074 6.738768 6.094931 5.181854 22 H 4.485642 4.814698 5.871438 4.835183 4.387304 16 17 18 19 20 16 C 0.000000 17 O 1.209202 0.000000 18 O 1.369108 2.270819 0.000000 19 C 2.394677 2.694808 1.457502 0.000000 20 H 3.226660 3.682319 2.009124 1.094174 0.000000 21 H 2.571413 2.405858 2.113521 1.095204 1.816343 22 H 2.810325 3.024971 2.066613 1.097138 1.815082 21 22 21 H 0.000000 22 H 1.810802 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2784966 0.7555925 0.6211840 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6613476354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000177 0.000087 -0.000145 Rot= 1.000000 -0.000012 0.000031 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191714806028 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=4.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=6.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.34D-07 Max=9.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.91D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.31D-08 NDo= 69 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 -0.001058200 -0.007189738 -0.004632519 2 1 0.000562301 -0.002228487 -0.000281439 3 6 -0.001741700 0.009383990 -0.002198831 4 1 -0.000533959 0.001845098 0.000393023 5 6 -0.019272950 -0.003132729 -0.004908783 6 6 -0.001089971 0.004157396 0.000126628 7 1 -0.001999575 -0.000054166 -0.000381014 8 1 -0.000672475 0.000599197 -0.000623259 9 6 0.005437330 -0.000598807 0.003918717 10 8 0.006937559 0.002178149 0.003755202 11 8 0.005502071 0.000665293 0.002674244 12 6 0.003107235 0.002393207 -0.000820945 13 1 0.000229220 0.000258519 -0.000141940 14 1 0.000399806 0.000350388 -0.000113284 15 1 0.000063517 0.000115552 -0.000113732 16 6 -0.004179834 -0.002227079 -0.000195917 17 8 0.004665777 -0.005448841 0.002076273 18 8 0.001489748 -0.000562895 0.001668726 19 6 0.001719919 -0.000432866 -0.000093871 20 1 0.000137659 0.000020686 -0.000021231 21 1 0.000151077 -0.000102127 -0.000059264 22 1 0.000145446 0.000010259 -0.000026784 ------------------------------------------------------------------- Cartesian Forces: Max 0.019272950 RMS 0.003614016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000553 at pt 33 Maximum DWI gradient std dev = 0.002325338 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17696 NET REACTION COORDINATE UP TO THIS POINT = 3.18866 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674886 1.937634 -0.269713 2 1 0 2.646709 2.352679 -0.396076 3 6 0 0.506619 1.960832 -0.934851 4 1 0 0.165969 2.305766 -1.884043 5 6 0 1.148721 1.036660 0.831527 6 6 0 -0.307680 1.274680 0.152543 7 1 0 1.265303 1.401473 1.867411 8 1 0 -0.858414 1.996187 0.805544 9 6 0 -1.328908 0.250677 -0.326789 10 8 0 -1.374025 -0.427776 -1.325339 11 8 0 -2.410254 0.281499 0.536987 12 6 0 -3.471185 -0.696295 0.326302 13 1 0 -4.275555 -0.313188 0.963082 14 1 0 -3.759933 -0.729678 -0.728984 15 1 0 -3.111305 -1.671736 0.668050 16 6 0 1.383491 -0.442577 0.742708 17 8 0 0.972687 -1.235612 1.557582 18 8 0 1.944356 -0.812387 -0.450645 19 6 0 1.775972 -2.211959 -0.821836 20 1 0 2.565682 -2.366152 -1.563262 21 1 0 1.894497 -2.865652 0.048852 22 1 0 0.776488 -2.311034 -1.263401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064270 0.000000 3 C 1.344542 2.241385 0.000000 4 H 2.240182 2.893150 1.065827 0.000000 5 C 1.517015 2.341556 2.094393 3.154482 0.000000 6 C 2.132692 3.192410 1.521944 2.331344 1.624432 7 H 2.241099 2.817171 2.956545 4.012442 1.104416 8 H 2.752674 3.722482 2.212135 2.894664 2.224851 9 C 3.445556 4.497637 2.581381 2.980451 2.845718 10 O 4.000671 4.976019 3.065086 3.186846 3.627794 11 O 4.481285 5.543760 3.673502 4.073815 3.650113 12 C 5.811614 6.873624 4.947096 5.208348 4.960032 13 H 6.480256 7.541346 5.625167 5.890006 5.591258 14 H 6.071469 7.117360 5.048237 5.095173 5.445184 15 H 6.067501 7.105140 5.371612 5.751020 5.050738 16 C 2.602942 3.272003 3.059327 3.991938 1.500382 17 O 3.728482 4.415309 4.080036 5.003692 2.391936 18 O 2.769110 3.242518 3.161058 3.865252 2.386624 19 C 4.187384 4.666409 4.363051 4.912254 3.698727 20 H 4.581415 4.861713 4.832952 5.261971 4.395671 21 H 4.818845 5.291007 5.117502 5.785107 4.049296 22 H 4.454853 5.099039 4.292973 4.698167 3.966653 6 7 8 9 10 6 C 0.000000 7 H 2.330478 0.000000 8 H 1.118164 2.447738 0.000000 9 C 1.523563 3.587308 2.133155 0.000000 10 O 2.493909 4.528339 3.268350 1.208071 0.000000 11 O 2.356909 4.066213 2.328194 1.384330 2.246129 12 C 3.731313 5.404624 3.782288 2.431591 2.682927 13 H 4.349980 5.870177 4.127333 3.265645 3.697143 14 H 4.088103 6.044507 4.266606 2.651931 2.477768 15 H 4.099686 5.480673 4.306748 2.803983 2.922187 16 C 2.481396 2.163202 3.313255 2.996921 3.446873 17 O 3.148815 2.671298 3.789857 3.325244 3.804062 18 O 3.129114 3.276534 4.161925 3.443792 3.453211 19 C 4.177041 4.533180 5.224639 3.993737 3.655039 20 H 4.945286 5.258849 6.030396 4.852266 4.397181 21 H 4.690702 4.680961 5.638137 4.499217 4.302892 22 H 4.004705 4.880946 5.050306 3.445620 2.859232 11 12 13 14 15 11 O 0.000000 12 C 1.458096 0.000000 13 H 2.003636 1.095111 0.000000 14 H 2.108742 1.094586 1.817255 0.000000 15 H 2.079369 1.094436 1.813332 1.805518 0.000000 16 C 3.867700 4.879103 5.664813 5.357528 4.660429 17 O 3.845455 4.642727 5.361747 5.280345 4.202435 18 O 4.597241 5.472221 6.398055 5.711674 5.248778 19 C 5.058480 5.581050 6.588796 5.731668 5.137809 20 H 6.015067 6.542372 7.576252 6.586916 6.139149 21 H 5.354784 5.794276 6.739468 6.094259 5.183329 22 H 4.485303 4.814277 5.871264 4.833777 4.387954 16 17 18 19 20 16 C 0.000000 17 O 1.209001 0.000000 18 O 1.369460 2.270735 0.000000 19 C 2.394275 2.694467 1.457716 0.000000 20 H 3.227261 3.681769 2.009514 1.094134 0.000000 21 H 2.571742 2.404794 2.113736 1.095198 1.816288 22 H 2.807856 3.025388 2.066502 1.097162 1.814985 21 22 21 H 0.000000 22 H 1.810954 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782037 0.7571870 0.6219205 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7943358612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000138 0.000094 -0.000147 Rot= 1.000000 -0.000016 0.000030 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193225437927 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=4.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=6.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.89D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=3.23D-08 NDo= 69 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 -0.001449603 -0.007156768 -0.004029640 2 1 0.000415153 -0.002028635 -0.000290308 3 6 -0.001989934 0.008710194 -0.001740078 4 1 -0.000396458 0.001708363 0.000352799 5 6 -0.015489772 -0.003047233 -0.004037196 6 6 -0.002569737 0.004973817 -0.000980543 7 1 -0.001566900 -0.000088908 -0.000322960 8 1 -0.000602977 0.000571257 -0.000505868 9 6 0.004173704 0.000075427 0.002910397 10 8 0.006936833 0.001457348 0.003408945 11 8 0.005233334 0.000426373 0.002839076 12 6 0.003015834 0.002308667 -0.000724142 13 1 0.000209948 0.000238612 -0.000141597 14 1 0.000400178 0.000343803 -0.000108039 15 1 0.000058385 0.000106364 -0.000112955 16 6 -0.004385744 -0.002205623 -0.000187746 17 8 0.004534330 -0.005412260 0.002120889 18 8 0.001197632 -0.000556190 0.001724214 19 6 0.001797419 -0.000364135 -0.000074090 20 1 0.000154313 0.000042380 -0.000012818 21 1 0.000165882 -0.000093241 -0.000055891 22 1 0.000158180 -0.000009612 -0.000032449 ------------------------------------------------------------------- Cartesian Forces: Max 0.015489772 RMS 0.003225752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000309 at pt 33 Maximum DWI gradient std dev = 0.002277914 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17696 NET REACTION COORDINATE UP TO THIS POINT = 3.36561 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673265 1.930365 -0.273575 2 1 0 2.651661 2.329362 -0.399815 3 6 0 0.504458 1.969424 -0.936420 4 1 0 0.161706 2.325930 -1.880267 5 6 0 1.134426 1.033613 0.827744 6 6 0 -0.310772 1.280082 0.151196 7 1 0 1.248430 1.400282 1.863743 8 1 0 -0.865435 2.003113 0.800045 9 6 0 -1.325218 0.251096 -0.324300 10 8 0 -1.368723 -0.426923 -1.322849 11 8 0 -2.406348 0.281738 0.539207 12 6 0 -3.468169 -0.693993 0.325612 13 1 0 -4.273126 -0.310410 0.961377 14 1 0 -3.755103 -0.725563 -0.730273 15 1 0 -3.110627 -1.670517 0.666697 16 6 0 1.378962 -0.444827 0.742522 17 8 0 0.976095 -1.239754 1.559230 18 8 0 1.945150 -0.812818 -0.449311 19 6 0 1.777857 -2.212306 -0.821907 20 1 0 2.567671 -2.365508 -1.563373 21 1 0 1.896615 -2.866745 0.048186 22 1 0 0.778499 -2.311287 -1.263838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064140 0.000000 3 C 1.344247 2.242316 0.000000 4 H 2.241147 2.896829 1.065561 0.000000 5 C 1.519018 2.342620 2.094010 3.154296 0.000000 6 C 2.130658 3.190707 1.524041 2.333211 1.614639 7 H 2.242677 2.820628 2.952682 4.006919 1.104869 8 H 2.757344 3.730424 2.212024 2.888477 2.222642 9 C 3.437065 4.487812 2.583613 2.989467 2.826550 10 O 3.988919 4.961107 3.066042 3.198613 3.608874 11 O 4.474575 5.536965 3.674037 4.077680 3.631205 12 C 5.803501 6.864345 4.946542 5.211701 4.941724 13 H 6.473465 7.534847 5.623575 5.890074 5.573677 14 H 6.060504 7.105518 5.044731 5.096615 5.424907 15 H 6.061030 7.095100 5.374755 5.759060 5.035745 16 C 2.600116 3.258960 3.067933 4.004725 1.500948 17 O 3.727583 4.402723 4.092620 5.020704 2.393395 18 O 2.762220 3.221010 3.170764 3.883303 2.386934 19 C 4.180111 4.644184 4.372816 4.932307 3.697479 20 H 4.573628 4.837637 4.841648 5.281920 4.396096 21 H 4.813074 5.269756 5.127970 5.804542 4.049869 22 H 4.446666 5.078474 4.301952 4.718495 3.961030 6 7 8 9 10 6 C 0.000000 7 H 2.319132 0.000000 8 H 1.118673 2.441983 0.000000 9 C 1.521187 3.568168 2.131927 0.000000 10 O 2.491172 4.510270 3.265739 1.207768 0.000000 11 O 2.353440 4.045112 2.324991 1.383988 2.246357 12 C 3.727807 5.384991 3.778054 2.430600 2.682615 13 H 4.345838 5.850497 4.121987 3.264723 3.696867 14 H 4.082035 6.023576 4.258841 2.650098 2.476922 15 H 4.100117 5.464806 4.307462 2.803989 2.922165 16 C 2.485996 2.163007 3.321601 2.989148 3.437420 17 O 3.160405 2.671457 3.805756 3.326613 3.803320 18 O 3.135287 3.276195 4.170101 3.441344 3.448730 19 C 4.184026 4.532527 5.233304 3.993123 3.652328 20 H 4.951314 5.259914 6.037947 4.851444 4.394447 21 H 4.698866 4.682297 5.648869 4.498876 4.300570 22 H 4.010831 4.876304 5.057290 3.445891 2.857424 11 12 13 14 15 11 O 0.000000 12 C 1.457785 0.000000 13 H 2.003430 1.095121 0.000000 14 H 2.108406 1.094633 1.817245 0.000000 15 H 2.079318 1.094429 1.813321 1.805495 0.000000 16 C 3.859767 4.871404 5.657921 5.348511 4.654512 17 O 3.846596 4.644475 5.364273 5.281141 4.205171 18 O 4.594644 5.469794 6.396047 5.707840 5.248048 19 C 5.057712 5.580579 6.588756 5.729960 5.138750 20 H 6.014118 6.541681 7.575903 6.584903 6.139975 21 H 5.354394 5.794715 6.740510 6.093651 5.185170 22 H 4.485309 4.814165 5.871458 4.832470 4.388947 16 17 18 19 20 16 C 0.000000 17 O 1.208811 0.000000 18 O 1.369837 2.270590 0.000000 19 C 2.393855 2.694160 1.457869 0.000000 20 H 3.227878 3.681180 2.009854 1.094097 0.000000 21 H 2.572111 2.403687 2.113876 1.095197 1.816226 22 H 2.805301 3.026044 2.066383 1.097185 1.814882 21 22 21 H 0.000000 22 H 1.811111 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2777511 0.7587610 0.6226184 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9140093890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000094 0.000102 -0.000150 Rot= 1.000000 -0.000019 0.000028 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194572657397 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=4.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=6.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.32D-07 Max=8.89D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.88D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=3.16D-08 NDo= 69 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 -0.001687907 -0.006934678 -0.003576034 2 1 0.000296860 -0.001830587 -0.000308812 3 6 -0.002115146 0.008041774 -0.001320093 4 1 -0.000285628 0.001569638 0.000320411 5 6 -0.012466803 -0.002877277 -0.003368571 6 6 -0.003380953 0.005502574 -0.001576960 7 1 -0.001209819 -0.000106263 -0.000279596 8 1 -0.000535246 0.000547195 -0.000406043 9 6 0.003063089 0.000711944 0.001971952 10 8 0.006803067 0.000786756 0.003066174 11 8 0.004900101 0.000202718 0.002899547 12 6 0.002848155 0.002164817 -0.000621410 13 1 0.000188306 0.000215652 -0.000136959 14 1 0.000388573 0.000327898 -0.000099948 15 1 0.000051750 0.000095289 -0.000108839 16 6 -0.004425834 -0.002189922 -0.000144734 17 8 0.004313780 -0.005295846 0.002121942 18 8 0.000865730 -0.000559623 0.001732731 19 6 0.001867587 -0.000317094 -0.000067086 20 1 0.000170395 0.000062231 -0.000005309 21 1 0.000179762 -0.000085641 -0.000053334 22 1 0.000170179 -0.000031555 -0.000039029 ------------------------------------------------------------------- Cartesian Forces: Max 0.012466803 RMS 0.002917520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000148 at pt 33 Maximum DWI gradient std dev = 0.002226942 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 3.54261 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671292 1.922653 -0.277417 2 1 0 2.655737 2.306103 -0.404218 3 6 0 0.501979 1.978205 -0.937722 4 1 0 0.158263 2.346417 -1.876471 5 6 0 1.121600 1.030455 0.824205 6 6 0 -0.314824 1.286499 0.149264 7 1 0 1.234021 1.398822 1.860172 8 1 0 -0.872289 2.010421 0.795182 9 6 0 -1.322264 0.252236 -0.322527 10 8 0 -1.363011 -0.426503 -1.320367 11 8 0 -2.402320 0.281827 0.541669 12 6 0 -3.465049 -0.691632 0.324964 13 1 0 -4.270729 -0.307649 0.959581 14 1 0 -3.749983 -0.721273 -0.731580 15 1 0 -3.109968 -1.669325 0.665275 16 6 0 1.373977 -0.447290 0.742377 17 8 0 0.979652 -1.244215 1.561044 18 8 0 1.945738 -0.813301 -0.447844 19 6 0 1.780020 -2.212651 -0.821985 20 1 0 2.570088 -2.364545 -1.563402 21 1 0 1.899142 -2.867866 0.047478 22 1 0 0.780884 -2.311873 -1.264416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064069 0.000000 3 C 1.344017 2.242948 0.000000 4 H 2.241831 2.899401 1.065350 0.000000 5 C 1.520444 2.343049 2.094408 3.154904 0.000000 6 C 2.128710 3.189069 1.525504 2.334703 1.607612 7 H 2.243857 2.823455 2.949539 4.002211 1.105242 8 H 2.761880 3.738042 2.211924 2.883169 2.221885 9 C 3.428368 4.477671 2.585594 2.998715 2.809465 10 O 3.976591 4.945381 3.067120 3.211325 3.590990 11 O 4.467385 5.529587 3.674404 4.082464 3.613624 12 C 5.794769 6.854352 4.945676 5.215788 4.924650 13 H 6.466222 7.527787 5.621710 5.890944 5.557523 14 H 6.048706 7.092632 5.040720 5.098616 5.405677 15 H 6.054042 7.084574 5.377754 5.767841 5.021976 16 C 2.597115 3.246346 3.076709 4.017601 1.501373 17 O 3.726574 4.390475 4.105605 5.038236 2.395246 18 O 2.754961 3.199482 3.180712 3.901263 2.386787 19 C 4.172423 4.621747 4.382928 4.952488 3.696106 20 H 4.565266 4.813106 4.850570 5.301704 4.395999 21 H 4.806926 5.248468 5.138782 5.824172 4.050282 22 H 4.438265 5.057738 4.311529 4.739401 3.955955 6 7 8 9 10 6 C 0.000000 7 H 2.310572 0.000000 8 H 1.118947 2.438196 0.000000 9 C 1.518954 3.551539 2.131424 0.000000 10 O 2.488551 4.493575 3.264193 1.207489 0.000000 11 O 2.349678 4.026053 2.322348 1.383557 2.247014 12 C 3.723948 5.367320 3.774202 2.429333 2.682530 13 H 4.341325 5.833128 4.117022 3.263544 3.696905 14 H 4.075212 6.004355 4.251386 2.647426 2.476125 15 H 4.100731 5.450830 4.308667 2.804289 2.922198 16 C 2.491958 2.162680 3.329992 2.982126 3.427309 17 O 3.173846 2.672045 3.822157 3.329568 3.802532 18 O 3.142584 3.275205 4.178493 3.439609 3.443650 19 C 4.192344 4.531536 5.242549 3.993657 3.649295 20 H 4.958433 5.260120 6.045925 4.851569 4.391394 21 H 4.708582 4.683254 5.660175 4.499933 4.298010 22 H 4.018376 4.872129 5.065289 3.447469 2.855527 11 12 13 14 15 11 O 0.000000 12 C 1.457387 0.000000 13 H 2.003269 1.095126 0.000000 14 H 2.107978 1.094692 1.817219 0.000000 15 H 2.079192 1.094431 1.813324 1.805444 0.000000 16 C 3.851274 4.863137 5.650609 5.338781 4.648126 17 O 3.847812 4.646354 5.367067 5.281954 4.208100 18 O 4.591737 5.467051 6.393824 5.703527 5.247092 19 C 5.057069 5.580299 6.588974 5.728291 5.139954 20 H 6.013273 6.541211 7.575819 6.582976 6.141121 21 H 5.354191 5.795475 6.741954 6.093226 5.187422 22 H 4.485756 4.814484 5.872126 4.831426 4.390365 16 17 18 19 20 16 C 0.000000 17 O 1.208634 0.000000 18 O 1.370220 2.270383 0.000000 19 C 2.393450 2.693935 1.457952 0.000000 20 H 3.228493 3.680596 2.010134 1.094065 0.000000 21 H 2.572522 2.402621 2.113942 1.095200 1.816159 22 H 2.802793 3.026983 2.066250 1.097207 1.814778 21 22 21 H 0.000000 22 H 1.811269 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2771228 0.7602911 0.6232612 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0180836174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000052 0.000108 -0.000152 Rot= 1.000000 -0.000021 0.000026 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195788243435 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=4.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=3.09D-08 NDo= 69 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 -0.001785762 -0.006563867 -0.003258578 2 1 0.000208093 -0.001645259 -0.000328352 3 6 -0.002128450 0.007406150 -0.000959698 4 1 -0.000205205 0.001433239 0.000296196 5 6 -0.010168888 -0.002663708 -0.002887157 6 6 -0.003684195 0.005736294 -0.001779682 7 1 -0.000931857 -0.000109903 -0.000249351 8 1 -0.000469740 0.000519877 -0.000320028 9 6 0.002176531 0.001256681 0.001177674 10 8 0.006557015 0.000237233 0.002766582 11 8 0.004529941 0.000017208 0.002844976 12 6 0.002629058 0.001976856 -0.000520957 13 1 0.000167173 0.000192031 -0.000128204 14 1 0.000366492 0.000304137 -0.000089671 15 1 0.000044941 0.000083435 -0.000101680 16 6 -0.004334843 -0.002161689 -0.000078177 17 8 0.004026468 -0.005103222 0.002084906 18 8 0.000514820 -0.000567032 0.001697636 19 6 0.001929625 -0.000293978 -0.000070189 20 1 0.000185291 0.000079458 0.000001189 21 1 0.000192314 -0.000079599 -0.000051450 22 1 0.000181177 -0.000054342 -0.000045984 ------------------------------------------------------------------- Cartesian Forces: Max 0.010168888 RMS 0.002663400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 27 Maximum DWI gradient std dev = 0.002256995 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 3.71968 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669082 1.914699 -0.281309 2 1 0 2.659062 2.283123 -0.409317 3 6 0 0.499284 1.987097 -0.938747 4 1 0 0.155459 2.366968 -1.872604 5 6 0 1.109994 1.027256 0.820823 6 6 0 -0.319448 1.293687 0.147054 7 1 0 1.221780 1.397231 1.856620 8 1 0 -0.878865 2.017990 0.791012 9 6 0 -1.319976 0.254095 -0.321457 10 8 0 -1.357000 -0.426485 -1.317893 11 8 0 -2.398246 0.281775 0.544275 12 6 0 -3.461908 -0.689288 0.324372 13 1 0 -4.268390 -0.304958 0.957762 14 1 0 -3.744742 -0.716954 -0.732855 15 1 0 -3.109335 -1.668192 0.663838 16 6 0 1.368667 -0.449945 0.742306 17 8 0 0.983272 -1.248910 1.562992 18 8 0 1.946054 -0.813839 -0.446283 19 6 0 1.782473 -2.213016 -0.822079 20 1 0 2.572960 -2.363250 -1.563345 21 1 0 1.902097 -2.869019 0.046725 22 1 0 0.783661 -2.312857 -1.265155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064041 0.000000 3 C 1.343835 2.243339 0.000000 4 H 2.242281 2.901081 1.065180 0.000000 5 C 1.521456 2.343088 2.095316 3.156029 0.000000 6 C 2.126829 3.187484 1.526467 2.335913 1.602578 7 H 2.244681 2.825785 2.946866 3.998068 1.105556 8 H 2.766329 3.745399 2.211858 2.878622 2.222162 9 C 3.419602 4.467373 2.587286 3.007856 2.794161 10 O 3.963940 4.929123 3.068375 3.224690 3.574008 11 O 4.459954 5.521875 3.674664 4.087878 3.597217 12 C 5.785729 6.843962 4.944649 5.220417 4.908694 13 H 6.458773 7.520417 5.619696 5.892419 5.542614 14 H 6.036471 7.079114 5.036471 5.101095 5.387453 15 H 6.046791 7.073823 5.380665 5.777105 5.009274 16 C 2.594143 3.234350 3.085602 4.030463 1.501732 17 O 3.725614 4.378760 4.118820 5.056004 2.397458 18 O 2.747516 3.178195 3.190753 3.918949 2.386248 19 C 4.164530 4.599353 4.393305 4.972628 3.694687 20 H 4.556474 4.788317 4.859607 5.321177 4.395459 21 H 4.800610 5.227384 5.149845 5.843812 4.050631 22 H 4.429915 5.037124 4.321692 4.760714 3.951474 6 7 8 9 10 6 C 0.000000 7 H 2.304066 0.000000 8 H 1.119037 2.435892 0.000000 9 C 1.517007 3.537132 2.131546 0.000000 10 O 2.486278 4.478123 3.263671 1.207247 0.000000 11 O 2.345880 4.008875 2.320310 1.383085 2.247998 12 C 3.720039 5.351475 3.770838 2.427951 2.682673 13 H 4.336711 5.817849 4.112514 3.262222 3.697237 14 H 4.068115 5.986777 4.244448 2.644178 2.475470 15 H 4.101617 5.438576 4.310348 2.804960 2.922288 16 C 2.498862 2.162252 3.338335 2.975914 3.416758 17 O 3.188536 2.673044 3.838768 3.333935 3.801677 18 O 3.150589 3.273647 4.186922 3.438461 3.438010 19 C 4.201696 4.530307 5.252255 3.995303 3.646068 20 H 4.966355 5.259570 6.054202 4.852601 4.388154 21 H 4.719476 4.683956 5.671911 4.502350 4.295331 22 H 4.027200 4.868489 5.074253 3.450376 2.853701 11 12 13 14 15 11 O 0.000000 12 C 1.456948 0.000000 13 H 2.003164 1.095128 0.000000 14 H 2.107504 1.094756 1.817177 0.000000 15 H 2.079018 1.094439 1.813341 1.805366 0.000000 16 C 3.842430 4.854525 5.643036 5.328635 4.641421 17 O 3.849084 4.648331 5.370037 5.282803 4.211141 18 O 4.588520 5.464017 6.391370 5.698831 5.245879 19 C 5.056611 5.580289 6.589496 5.726802 5.141456 20 H 6.012580 6.541044 7.576056 6.581289 6.142632 21 H 5.354252 5.796626 6.743835 6.093105 5.190113 22 H 4.486723 4.815333 5.873350 4.830806 4.392269 16 17 18 19 20 16 C 0.000000 17 O 1.208470 0.000000 18 O 1.370597 2.270114 0.000000 19 C 2.393105 2.693842 1.457970 0.000000 20 H 3.229099 3.680061 2.010352 1.094037 0.000000 21 H 2.572994 2.401678 2.113943 1.095204 1.816091 22 H 2.800459 3.028241 2.066099 1.097228 1.814676 21 22 21 H 0.000000 22 H 1.811421 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2763246 0.7617684 0.6238413 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1067765261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= -0.000014 0.000111 -0.000153 Rot= 1.000000 -0.000021 0.000023 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196893518011 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=8.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=4.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=3.03D-08 NDo= 69 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 -0.001778865 -0.006100988 -0.003039574 2 1 0.000143655 -0.001477738 -0.000343606 3 6 -0.002058724 0.006813018 -0.000660743 4 1 -0.000151450 0.001303064 0.000278950 5 6 -0.008440189 -0.002437948 -0.002546384 6 6 -0.003667535 0.005720892 -0.001737877 7 1 -0.000722642 -0.000104703 -0.000228512 8 1 -0.000408347 0.000486407 -0.000245481 9 6 0.001520201 0.001671981 0.000562064 10 8 0.006229227 -0.000158192 0.002523317 11 8 0.004141263 -0.000117208 0.002686254 12 6 0.002387185 0.001763824 -0.000428069 13 1 0.000148471 0.000169290 -0.000116147 14 1 0.000336933 0.000274868 -0.000078103 15 1 0.000039317 0.000071807 -0.000092190 16 6 -0.004153928 -0.002111251 -0.000002994 17 8 0.003695575 -0.004843715 0.002018761 18 8 0.000164065 -0.000573752 0.001624797 19 6 0.001982775 -0.000291638 -0.000078848 20 1 0.000198600 0.000093773 0.000006895 21 1 0.000203359 -0.000074765 -0.000049762 22 1 0.000191054 -0.000077025 -0.000052750 ------------------------------------------------------------------- Cartesian Forces: Max 0.008440189 RMS 0.002440459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 25 Maximum DWI gradient std dev = 0.002360843 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 3.89679 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.666727 1.906644 -0.285318 2 1 0 2.661784 2.260485 -0.415102 3 6 0 0.496457 1.996065 -0.939503 4 1 0 0.153085 2.387455 -1.868600 5 6 0 1.099348 1.024052 0.817514 6 6 0 -0.324366 1.301416 0.144784 7 1 0 1.211318 1.395612 1.853015 8 1 0 -0.885106 2.025678 0.787557 9 6 0 -1.318224 0.256609 -0.320999 10 8 0 -1.350776 -0.426796 -1.315407 11 8 0 -2.394185 0.281609 0.546925 12 6 0 -3.458798 -0.687018 0.323844 13 1 0 -4.266106 -0.302368 0.955984 14 1 0 -3.739516 -0.712724 -0.734061 15 1 0 -3.108716 -1.667133 0.662431 16 6 0 1.363134 -0.452768 0.742326 17 8 0 0.986886 -1.253764 1.565051 18 8 0 1.946046 -0.814433 -0.444662 19 6 0 1.785229 -2.213424 -0.822194 20 1 0 2.576316 -2.361623 -1.563198 21 1 0 1.905507 -2.870213 0.045930 22 1 0 0.786856 -2.314303 -1.266073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064042 0.000000 3 C 1.343684 2.243559 0.000000 4 H 2.242560 2.902129 1.065041 0.000000 5 C 1.522211 2.342929 2.096520 3.157450 0.000000 6 C 2.125028 3.185966 1.527078 2.336912 1.598893 7 H 2.245221 2.827758 2.944440 3.994250 1.105829 8 H 2.770755 3.752593 2.211861 2.874699 2.223108 9 C 3.410839 4.456999 2.588692 3.016675 2.780258 10 O 3.951120 4.912500 3.069825 3.238461 3.557726 11 O 4.452457 5.514007 3.674866 4.093646 3.581789 12 C 5.776605 6.833399 4.943584 5.225409 4.893687 13 H 6.451285 7.512906 5.617622 5.894292 5.528713 14 H 6.024112 7.065292 5.032218 5.103982 5.370138 15 H 6.039451 7.062998 5.383539 5.786636 4.997433 16 C 2.591341 3.223022 3.094586 4.043269 1.502076 17 O 3.724812 4.367635 4.132154 5.073821 2.399980 18 O 2.740013 3.157258 3.200793 3.936293 2.385375 19 C 4.156590 4.577109 4.403918 4.992689 3.693281 20 H 4.547354 4.763329 4.868701 5.340324 4.394544 21 H 4.794279 5.206589 5.161120 5.863402 4.050992 22 H 4.421815 5.016791 4.332465 4.782388 3.947607 6 7 8 9 10 6 C 0.000000 7 H 2.298968 0.000000 8 H 1.118992 2.434580 0.000000 9 C 1.515364 3.524521 2.132157 0.000000 10 O 2.484429 4.463675 3.264037 1.207042 0.000000 11 O 2.342194 3.993310 2.318836 1.382609 2.249183 12 C 3.716261 5.337200 3.767976 2.426584 2.683024 13 H 4.332145 5.804307 4.108446 3.260851 3.697818 14 H 4.061081 5.970662 4.238140 2.640622 2.475036 15 H 4.102785 5.427762 4.312419 2.806025 2.922437 16 C 2.506367 2.161756 3.346539 2.970447 3.405914 17 O 3.203979 2.674414 3.855333 3.339452 3.800734 18 O 3.158961 3.271612 4.195238 3.437715 3.431835 19 C 4.211832 4.528936 5.262316 3.997959 3.642777 20 H 4.974838 5.258379 6.062665 4.854446 4.384861 21 H 4.731236 4.684519 5.683950 4.506006 4.292657 22 H 4.037171 4.865424 5.084121 3.454579 2.852119 11 12 13 14 15 11 O 0.000000 12 C 1.456504 0.000000 13 H 2.003110 1.095127 0.000000 14 H 2.107022 1.094818 1.817125 0.000000 15 H 2.078820 1.094452 1.813370 1.805269 0.000000 16 C 3.833398 4.845723 5.635301 5.318302 4.634491 17 O 3.850402 4.650366 5.373086 5.283704 4.214209 18 O 4.584992 5.460694 6.388650 5.693831 5.244365 19 C 5.056399 5.580604 6.590350 5.725616 5.143271 20 H 6.012086 6.541241 7.576645 6.579975 6.144537 21 H 5.354655 5.798219 6.746172 6.093392 5.193256 22 H 4.488289 4.816790 5.875189 4.830749 4.394705 16 17 18 19 20 16 C 0.000000 17 O 1.208318 0.000000 18 O 1.370959 2.269789 0.000000 19 C 2.392864 2.693925 1.457932 0.000000 20 H 3.229703 3.679616 2.010512 1.094015 0.000000 21 H 2.573554 2.400937 2.113896 1.095207 1.816024 22 H 2.798406 3.029854 2.065925 1.097248 1.814578 21 22 21 H 0.000000 22 H 1.811565 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2753767 0.7631942 0.6243591 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1818722752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000019 0.000110 -0.000152 Rot= 1.000000 -0.000022 0.000020 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197901514931 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=2.97D-08 NDo= 69 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 -0.001706877 -0.005597144 -0.002878322 2 1 0.000096681 -0.001328110 -0.000352605 3 6 -0.001937867 0.006259977 -0.000415013 4 1 -0.000117291 0.001181579 0.000266872 5 6 -0.007110511 -0.002216873 -0.002297811 6 6 -0.003474673 0.005522200 -0.001571472 7 1 -0.000566134 -0.000094917 -0.000213357 8 1 -0.000352548 0.000447206 -0.000181477 9 6 0.001059961 0.001944391 0.000123941 10 8 0.005849548 -0.000401942 0.002327726 11 8 0.003743276 -0.000196872 0.002448294 12 6 0.002145255 0.001542039 -0.000344899 13 1 0.000132806 0.000147858 -0.000101931 14 1 0.000303210 0.000242475 -0.000066107 15 1 0.000035874 0.000061060 -0.000081217 16 6 -0.003917669 -0.002037261 0.000067660 17 8 0.003339745 -0.004529274 0.001932241 18 8 -0.000171823 -0.000577543 0.001520140 19 6 0.002026338 -0.000304491 -0.000088320 20 1 0.000210080 0.000105126 0.000012165 21 1 0.000212841 -0.000070506 -0.000047679 22 1 0.000199778 -0.000098976 -0.000058826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110511 RMS 0.002234600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 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 24 Maximum DWI gradient std dev = 0.002516433 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 4.07393 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664289 1.898573 -0.289494 2 1 0 2.664023 2.238162 -0.421550 3 6 0 0.493552 2.005101 -0.940001 4 1 0 0.150964 2.407848 -1.864387 5 6 0 1.089456 1.020860 0.814213 6 6 0 -0.329402 1.309498 0.142590 7 1 0 1.202287 1.394029 1.849306 8 1 0 -0.890999 2.033364 0.784816 9 6 0 -1.316875 0.259676 -0.321029 10 8 0 -1.344392 -0.427338 -1.312886 11 8 0 -2.390182 0.281366 0.549534 12 6 0 -3.455741 -0.684860 0.323382 13 1 0 -4.263855 -0.299900 0.954299 14 1 0 -3.734403 -0.708677 -0.735170 15 1 0 -3.108075 -1.666153 0.661090 16 6 0 1.357444 -0.455734 0.742444 17 8 0 0.990442 -1.258711 1.567205 18 8 0 1.945671 -0.815088 -0.443018 19 6 0 1.788311 -2.213899 -0.822333 20 1 0 2.580193 -2.359662 -1.562948 21 1 0 1.909404 -2.871450 0.045102 22 1 0 0.790502 -2.316276 -1.267182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064062 0.000000 3 C 1.343552 2.243670 0.000000 4 H 2.242722 2.902764 1.064924 0.000000 5 C 1.522820 2.342690 2.097879 3.159019 0.000000 6 C 2.123325 3.184535 1.527455 2.337751 1.596104 7 H 2.245545 2.829490 2.942099 3.990567 1.106076 8 H 2.775213 3.759713 2.211961 2.871272 2.224462 9 C 3.402105 4.446579 2.589841 3.025087 2.767418 10 O 3.938192 4.895586 3.071455 3.252464 3.541955 11 O 4.445004 5.506091 3.675036 4.099556 3.567182 12 C 5.767534 6.822792 4.942564 5.230631 4.879468 13 H 6.443850 7.505346 5.615543 5.896400 5.515611 14 H 6.011843 7.051388 5.028135 5.107244 5.353644 15 H 6.032109 7.052155 5.386400 5.796280 4.986256 16 C 2.588786 3.212337 3.103649 4.056016 1.502431 17 O 3.724223 4.357079 4.145533 5.091582 2.402757 18 O 2.732526 3.136690 3.210779 3.953300 2.384206 19 C 4.148701 4.555035 4.414771 5.012717 3.691930 20 H 4.537965 4.738122 4.877836 5.359213 4.393304 21 H 4.788022 5.186072 5.172602 5.882962 4.051410 22 H 4.414105 4.996807 4.343906 4.804478 3.944370 6 7 8 9 10 6 C 0.000000 7 H 2.294798 0.000000 8 H 1.118851 2.433873 0.000000 9 C 1.513992 3.513302 2.133127 0.000000 10 O 2.482985 4.449991 3.265114 1.206867 0.000000 11 O 2.338690 3.979103 2.317844 1.382149 2.250455 12 C 3.712700 5.324233 3.765576 2.425316 2.683559 13 H 4.327697 5.792163 4.104754 3.259490 3.698599 14 H 4.054322 5.955821 4.232504 2.636979 2.474886 15 H 4.104189 5.418099 4.314760 2.807449 2.922640 16 C 2.514223 2.161213 3.354535 2.965598 3.394865 17 O 3.219816 2.676096 3.871655 3.345840 3.799679 18 O 3.167452 3.269184 4.203326 3.437180 3.425133 19 C 4.222571 4.527497 5.272653 4.001508 3.639543 20 H 4.983707 5.256643 6.071231 4.856999 4.381641 21 H 4.743635 4.685027 5.696194 4.510752 4.290105 22 H 4.048194 4.862965 5.094851 3.460025 2.850956 11 12 13 14 15 11 O 0.000000 12 C 1.456075 0.000000 13 H 2.003087 1.095125 0.000000 14 H 2.106557 1.094876 1.817065 0.000000 15 H 2.078617 1.094466 1.813408 1.805157 0.000000 16 C 3.824295 4.836824 5.627448 5.307941 4.627374 17 O 3.851768 4.652413 5.376115 5.284660 4.217214 18 O 4.581156 5.457067 6.385618 5.688577 5.242490 19 C 5.056498 5.581282 6.591550 5.724829 5.145402 20 H 6.011841 6.541843 7.577608 6.579141 6.146844 21 H 5.355477 5.800293 6.748972 6.094175 5.196852 22 H 4.490540 4.818920 5.877693 4.831374 4.397703 16 17 18 19 20 16 C 0.000000 17 O 1.208177 0.000000 18 O 1.371301 2.269418 0.000000 19 C 2.392764 2.694229 1.457846 0.000000 20 H 3.230308 3.679302 2.010615 1.094000 0.000000 21 H 2.574223 2.400461 2.113812 1.095208 1.815960 22 H 2.796719 3.031859 2.065727 1.097267 1.814485 21 22 21 H 0.000000 22 H 1.811698 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743052 0.7645747 0.6248186 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2457275925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000049 0.000106 -0.000149 Rot= 1.000000 -0.000022 0.000017 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198820238156 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.85D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.56D-07 Max=5.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.92D-08 NDo= 69 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 -0.001601424 -0.005087463 -0.002743798 2 1 0.000061277 -0.001193861 -0.000355384 3 6 -0.001791392 0.005739527 -0.000212317 4 1 -0.000095913 0.001069486 0.000258248 5 6 -0.006046192 -0.002007028 -0.002103494 6 6 -0.003194638 0.005201036 -0.001354851 7 1 -0.000446961 -0.000083484 -0.000201073 8 1 -0.000302800 0.000404204 -0.000127466 9 6 0.000749260 0.002082099 -0.000159848 10 8 0.005441753 -0.000517254 0.002162303 11 8 0.003340516 -0.000224465 0.002160182 12 6 0.001916863 0.001322494 -0.000271572 13 1 0.000119818 0.000127418 -0.000086726 14 1 0.000268144 0.000208893 -0.000054376 15 1 0.000035102 0.000051486 -0.000069548 16 6 -0.003650293 -0.001942952 0.000124866 17 8 0.002972174 -0.004172479 0.001831853 18 8 -0.000482629 -0.000578005 0.001388832 19 6 0.002059701 -0.000327154 -0.000094673 20 1 0.000219567 0.000113513 0.000017342 21 1 0.000220728 -0.000066227 -0.000044690 22 1 0.000207342 -0.000119783 -0.000063811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046192 RMS 0.002038750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 22 Maximum DWI gradient std dev = 0.002719846 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 = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.25109 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661803 1.890524 -0.293872 2 1 0 2.665860 2.216098 -0.428643 3 6 0 0.490599 2.014205 -0.940246 4 1 0 0.148964 2.428175 -1.859899 5 6 0 1.080178 1.017682 0.810876 6 6 0 -0.334446 1.317792 0.140547 7 1 0 1.194433 1.392516 1.845458 8 1 0 -0.896556 2.040945 0.782767 9 6 0 -1.315810 0.263187 -0.321420 10 8 0 -1.337882 -0.428017 -1.310312 11 8 0 -2.386279 0.281095 0.552028 12 6 0 -3.452739 -0.682842 0.322988 13 1 0 -4.261612 -0.297583 0.952746 14 1 0 -3.729463 -0.704886 -0.736164 15 1 0 -3.107357 -1.665249 0.659847 16 6 0 1.351640 -0.458826 0.742653 17 8 0 0.993896 -1.263692 1.569446 18 8 0 1.944890 -0.815806 -0.441385 19 6 0 1.791750 -2.214466 -0.822491 20 1 0 2.584635 -2.357371 -1.562577 21 1 0 1.913833 -2.872725 0.044264 22 1 0 0.794645 -2.318847 -1.268490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064093 0.000000 3 C 1.343434 2.243716 0.000000 4 H 2.242809 2.903143 1.064823 0.000000 5 C 1.523354 2.342433 2.099307 3.160648 0.000000 6 C 2.121733 3.183201 1.527679 2.338465 1.593917 7 H 2.245703 2.831064 2.939733 3.986888 1.106307 8 H 2.779743 3.766828 2.212168 2.868230 2.226058 9 C 3.393400 4.436108 2.590777 3.033094 2.755380 10 O 3.925161 4.878385 3.073230 3.266587 3.526543 11 O 4.437654 5.498187 3.675185 4.105461 3.553293 12 C 5.758582 6.812199 4.941633 5.235999 4.865918 13 H 6.436514 7.497780 5.613492 5.898637 5.503161 14 H 5.999793 7.037533 5.024343 5.110875 5.337904 15 H 6.024781 7.041285 5.389245 5.805934 4.975578 16 C 2.586510 3.202239 3.112784 4.068721 1.502805 17 O 3.723860 4.347041 4.158903 5.109228 2.405731 18 O 2.725091 3.116473 3.220682 3.970006 2.382764 19 C 4.140926 4.533110 4.425892 5.032801 3.690665 20 H 4.528338 4.712645 4.887020 5.377950 4.391771 21 H 4.781882 5.165783 5.184298 5.902554 4.051906 22 H 4.406887 4.977200 4.356092 4.827100 3.941792 6 7 8 9 10 6 C 0.000000 7 H 2.291239 0.000000 8 H 1.118644 2.433517 0.000000 9 C 1.512839 3.503151 2.134344 0.000000 10 O 2.481879 4.436873 3.266730 1.206714 0.000000 11 O 2.335397 3.966070 2.317238 1.381714 2.251730 12 C 3.709390 5.312366 3.763574 2.424190 2.684255 13 H 4.323394 5.781159 4.101367 3.258176 3.699546 14 H 4.047961 5.942105 4.227541 2.633419 2.475068 15 H 4.105757 5.409343 4.317248 2.809162 2.922894 16 C 2.522259 2.160639 3.362268 2.961224 3.383658 17 O 3.235786 2.678029 3.887583 3.352832 3.798493 18 O 3.175887 3.266424 4.211103 3.436683 3.417895 19 C 4.233792 4.526042 5.283215 4.005842 3.636477 20 H 4.992844 5.254428 6.079845 4.860172 4.378606 21 H 4.756518 4.685522 5.708575 4.516444 4.287788 22 H 4.060219 4.861144 5.106428 3.466680 2.850379 11 12 13 14 15 11 O 0.000000 12 C 1.455669 0.000000 13 H 2.003077 1.095124 0.000000 14 H 2.106119 1.094926 1.817001 0.000000 15 H 2.078421 1.094480 1.813452 1.805037 0.000000 16 C 3.815214 4.827873 5.619496 5.297645 4.620061 17 O 3.853192 4.654418 5.379038 5.285662 4.220058 18 O 4.577018 5.453104 6.382228 5.683087 5.240178 19 C 5.056981 5.582352 6.593110 5.724515 5.147835 20 H 6.011909 6.542881 7.578963 6.578868 6.149551 21 H 5.356806 5.802876 6.752245 6.095521 5.200892 22 H 4.493580 4.821782 5.880913 4.832783 4.401283 16 17 18 19 20 16 C 0.000000 17 O 1.208046 0.000000 18 O 1.371615 2.269016 0.000000 19 C 2.392832 2.694792 1.457718 0.000000 20 H 3.230919 3.679151 2.010663 1.093991 0.000000 21 H 2.575018 2.400302 2.113702 1.095205 1.815903 22 H 2.795464 3.034294 2.065502 1.097283 1.814397 21 22 21 H 0.000000 22 H 1.811819 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2731367 0.7659171 0.6252252 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3006375934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000077 0.000100 -0.000144 Rot= 1.000000 -0.000022 0.000014 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199655027133 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.57D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.86D-08 NDo= 69 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 -0.001483040 -0.004591172 -0.002616900 2 1 0.000033321 -0.001071839 -0.000352763 3 6 -0.001636263 0.005243353 -0.000043968 4 1 -0.000082312 0.000966044 0.000251671 5 6 -0.005157417 -0.001809681 -0.001937718 6 6 -0.002877046 0.004804072 -0.001126042 7 1 -0.000353184 -0.000072131 -0.000189856 8 1 -0.000258752 0.000359475 -0.000082566 9 6 0.000544981 0.002107013 -0.000321378 10 8 0.005022486 -0.000534469 0.002010661 11 8 0.002936590 -0.000206443 0.001848144 12 6 0.001707990 0.001111379 -0.000207407 13 1 0.000108741 0.000107431 -0.000071532 14 1 0.000233773 0.000175497 -0.000043389 15 1 0.000037042 0.000043115 -0.000057813 16 6 -0.003367079 -0.001832861 0.000163994 17 8 0.002601861 -0.003785693 0.001721491 18 8 -0.000761620 -0.000575725 0.001235535 19 6 0.002082295 -0.000355624 -0.000095035 20 1 0.000226929 0.000118926 0.000022686 21 1 0.000226962 -0.000061516 -0.000040435 22 1 0.000213740 -0.000139153 -0.000067383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243353 RMS 0.001849987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002977407 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 = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.42826 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659282 1.882513 -0.298475 2 1 0 2.667341 2.194240 -0.436377 3 6 0 0.487609 2.023383 -0.940240 4 1 0 0.146986 2.448487 -1.855074 5 6 0 1.071433 1.014518 0.807477 6 6 0 -0.339431 1.326193 0.138705 7 1 0 1.187594 1.391083 1.841454 8 1 0 -0.901790 2.048344 0.781391 9 6 0 -1.314935 0.267036 -0.322054 10 8 0 -1.331262 -0.428743 -1.307676 11 8 0 -2.382518 0.280846 0.554353 12 6 0 -3.449783 -0.680989 0.322661 13 1 0 -4.259358 -0.295456 0.951352 14 1 0 -3.724729 -0.701412 -0.737029 15 1 0 -3.106493 -1.664417 0.658723 16 6 0 1.345747 -0.462031 0.742937 17 8 0 0.997208 -1.268655 1.571768 18 8 0 1.943668 -0.816595 -0.439804 19 6 0 1.795584 -2.215149 -0.822658 20 1 0 2.589697 -2.354756 -1.562056 21 1 0 1.918849 -2.874030 0.043447 22 1 0 0.799340 -2.322101 -1.270003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064131 0.000000 3 C 1.343325 2.243725 0.000000 4 H 2.242848 2.903366 1.064735 0.000000 5 C 1.523847 2.342187 2.100755 3.162285 0.000000 6 C 2.120253 3.181965 1.527806 2.339081 1.592148 7 H 2.245727 2.832531 2.937278 3.983125 1.106528 8 H 2.784367 3.773982 2.212479 2.865483 2.227799 9 C 3.384714 4.425575 2.591539 3.040738 2.743961 10 O 3.912000 4.860867 3.075097 3.280749 3.511384 11 O 4.430441 5.490328 3.675306 4.111253 3.540075 12 C 5.749774 6.801639 4.940810 5.241459 4.852957 13 H 6.429301 7.490230 5.611491 5.900942 5.491272 14 H 5.988036 7.023799 5.020916 5.114887 5.322883 15 H 6.017437 7.030337 5.392042 5.815520 4.965268 16 C 2.584517 3.192674 3.121981 4.081397 1.503200 17 O 3.723709 4.337469 4.172216 5.126721 2.408844 18 O 2.717726 3.096586 3.230482 3.986454 2.381066 19 C 4.133301 4.511307 4.437316 5.053045 3.689510 20 H 4.518491 4.686849 4.896277 5.396651 4.389968 21 H 4.775875 5.145662 5.196223 5.922252 4.052488 22 H 4.400243 4.957993 4.369113 4.850400 3.939922 6 7 8 9 10 6 C 0.000000 7 H 2.288093 0.000000 8 H 1.118390 2.433363 0.000000 9 C 1.511860 3.493838 2.135728 0.000000 10 O 2.481037 4.424186 3.268731 1.206576 0.000000 11 O 2.332321 3.954106 2.316927 1.381309 2.252956 12 C 3.706334 5.301460 3.761908 2.423218 2.685099 13 H 4.319256 5.771133 4.098237 3.256929 3.700638 14 H 4.042071 5.929420 4.223238 2.630057 2.475615 15 H 4.107408 5.401307 4.319763 2.811070 2.923193 16 C 2.530349 2.160042 3.369701 2.957190 3.372313 17 O 3.251693 2.680146 3.902995 3.360196 3.797159 18 O 3.184141 3.263376 4.218510 3.436076 3.410102 19 C 4.245422 4.524605 5.293975 4.010883 3.633683 20 H 5.002176 5.251770 6.088474 4.863903 4.375860 21 H 4.769777 4.686016 5.721042 4.522969 4.285811 22 H 4.073242 4.860004 5.118871 3.474535 2.850559 11 12 13 14 15 11 O 0.000000 12 C 1.455287 0.000000 13 H 2.003062 1.095125 0.000000 14 H 2.105713 1.094968 1.816936 0.000000 15 H 2.078239 1.094493 1.813500 1.804914 0.000000 16 C 3.806231 4.818888 5.611451 5.287469 4.612512 17 O 3.854690 4.656323 5.381776 5.286681 4.222634 18 O 4.572594 5.448766 6.378435 5.677353 5.237336 19 C 5.057934 5.583841 6.595048 5.724735 5.150550 20 H 6.012363 6.544385 7.580731 6.579224 6.152643 21 H 5.358733 5.805996 6.756002 6.097489 5.205362 22 H 4.497536 4.825440 5.884907 4.835069 4.405458 16 17 18 19 20 16 C 0.000000 17 O 1.207925 0.000000 18 O 1.371897 2.268604 0.000000 19 C 2.393087 2.695651 1.457553 0.000000 20 H 3.231534 3.679197 2.010658 1.093990 0.000000 21 H 2.575940 2.400503 2.113572 1.095197 1.815854 22 H 2.794700 3.037196 2.065252 1.097296 1.814315 21 22 21 H 0.000000 22 H 1.811926 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718949 0.7672275 0.6255842 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3485510593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000106 0.000091 -0.000138 Rot= 1.000000 -0.000021 0.000011 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200409961550 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.91D-05 Max=8.17D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.59D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.67D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.81D-08 NDo= 69 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 -0.001363027 -0.004116231 -0.002487657 2 1 0.000010283 -0.000959239 -0.000345682 3 6 -0.001482539 0.004764348 0.000096593 4 1 -0.000073368 0.000869703 0.000246029 5 6 -0.004388612 -0.001623981 -0.001784863 6 6 -0.002548485 0.004364358 -0.000901177 7 1 -0.000276610 -0.000061728 -0.000178700 8 1 -0.000219672 0.000314668 -0.000045483 9 6 0.000412780 0.002046529 -0.000392917 10 8 0.004602277 -0.000482756 0.001861770 11 8 0.002535702 -0.000151290 0.001532450 12 6 0.001519923 0.000911725 -0.000151683 13 1 0.000098818 0.000087494 -0.000057101 14 1 0.000201387 0.000143179 -0.000033442 15 1 0.000041412 0.000035842 -0.000046471 16 6 -0.003077132 -0.001711147 0.000183686 17 8 0.002235268 -0.003380774 0.001602833 18 8 -0.001004399 -0.000571700 0.001064865 19 6 0.002093526 -0.000387354 -0.000087416 20 1 0.000232052 0.000121364 0.000028369 21 1 0.000231450 -0.000056165 -0.000034710 22 1 0.000218966 -0.000156844 -0.000069293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764348 RMS 0.001667625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.003299011 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.60543 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656730 1.874545 -0.303321 2 1 0 2.668486 2.172554 -0.444762 3 6 0 0.484582 2.032630 -0.939974 4 1 0 0.144954 2.468825 -1.849852 5 6 0 1.063182 1.011365 0.804002 6 6 0 -0.344309 1.334617 0.137106 7 1 0 1.181693 1.389729 1.837285 8 1 0 -0.906715 2.055494 0.780680 9 6 0 -1.314179 0.271134 -0.322832 10 8 0 -1.324537 -0.429438 -1.304977 11 8 0 -2.378944 0.280676 0.556463 12 6 0 -3.446858 -0.679322 0.322403 13 1 0 -4.257081 -0.293576 0.950136 14 1 0 -3.720216 -0.698314 -0.737758 15 1 0 -3.105403 -1.663649 0.657738 16 6 0 1.339786 -0.465337 0.743272 17 8 0 1.000337 -1.273549 1.574162 18 8 0 1.941967 -0.817464 -0.438316 19 6 0 1.799861 -2.215977 -0.822819 20 1 0 2.595440 -2.351831 -1.561348 21 1 0 1.924515 -2.875348 0.042698 22 1 0 0.804654 -2.326133 -1.271718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064173 0.000000 3 C 1.343224 2.243714 0.000000 4 H 2.242855 2.903493 1.064656 0.000000 5 C 1.524317 2.341958 2.102192 3.163902 0.000000 6 C 2.118881 3.180824 1.527869 2.339618 1.590683 7 H 2.245641 2.833921 2.934699 3.979229 1.106742 8 H 2.789095 3.781199 2.212889 2.862962 2.229628 9 C 3.376035 4.414962 2.592156 3.048066 2.733047 10 O 3.898667 4.842991 3.076998 3.294878 3.496414 11 O 4.423383 5.482536 3.675384 4.116845 3.527523 12 C 5.741113 6.791109 4.940090 5.246964 4.840539 13 H 6.422232 7.482714 5.609555 5.903279 5.479911 14 H 5.976612 7.010224 5.017895 5.119284 5.308571 15 H 6.010022 7.019242 5.394734 5.824961 4.955220 16 C 2.582801 3.183605 3.131219 4.094048 1.503612 17 O 3.723747 4.328325 4.185415 5.144018 2.412039 18 O 2.710441 3.077024 3.240164 4.002672 2.379124 19 C 4.125861 4.489614 4.449083 5.073547 3.688492 20 H 4.508443 4.660703 4.905642 5.415427 4.387913 21 H 4.770002 5.125663 5.208387 5.942119 4.053149 22 H 4.394260 4.939221 4.383071 4.874533 3.938825 6 7 8 9 10 6 C 0.000000 7 H 2.285242 0.000000 8 H 1.118102 2.433332 0.000000 9 C 1.511022 3.485217 2.137219 0.000000 10 O 2.480391 4.411845 3.270998 1.206448 0.000000 11 O 2.329462 3.943177 2.316832 1.380933 2.254106 12 C 3.703524 5.291438 3.760527 2.422398 2.686085 13 H 4.315300 5.762014 4.095338 3.255766 3.701865 14 H 4.036700 5.917727 4.219586 2.626977 2.476552 15 H 4.109051 5.393853 4.322195 2.813074 2.923527 16 C 2.538394 2.159428 3.376796 2.953387 3.360838 17 O 3.267374 2.682382 3.917778 3.367731 3.795656 18 O 3.192118 3.260073 4.225496 3.435239 3.401722 19 C 4.257421 4.523207 5.304924 4.016584 3.631261 20 H 5.011663 5.248682 6.097106 4.868161 4.373505 21 H 4.783333 4.686492 5.733557 4.530243 4.284279 22 H 4.087296 4.859598 5.132229 3.483623 2.851669 11 12 13 14 15 11 O 0.000000 12 C 1.454929 0.000000 13 H 2.003033 1.095130 0.000000 14 H 2.105336 1.095001 1.816872 0.000000 15 H 2.078076 1.094505 1.813549 1.804792 0.000000 16 C 3.797418 4.809872 5.603321 5.277438 4.604668 17 O 3.856276 4.658062 5.384254 5.287673 4.224821 18 O 4.567906 5.444006 6.374202 5.671347 5.233862 19 C 5.059457 5.585776 6.597388 5.725538 5.153516 20 H 6.013295 6.546386 7.582942 6.580269 6.156099 21 H 5.361362 5.809683 6.760260 6.100129 5.210236 22 H 4.502554 4.829965 5.889744 4.838322 4.410242 16 17 18 19 20 16 C 0.000000 17 O 1.207812 0.000000 18 O 1.372139 2.268204 0.000000 19 C 2.393543 2.696836 1.457352 0.000000 20 H 3.232151 3.679467 2.010600 1.093997 0.000000 21 H 2.576988 2.401093 2.113426 1.095185 1.815813 22 H 2.794479 3.040602 2.064975 1.097306 1.814238 21 22 21 H 0.000000 22 H 1.812020 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706006 0.7685102 0.6259000 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3909998606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000135 0.000079 -0.000131 Rot= 1.000000 -0.000021 0.000008 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201088661433 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.77D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.93D-05 Max=8.21D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.53D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.77D-08 NDo= 69 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 -0.001246608 -0.003664280 -0.002351678 2 1 -0.000009243 -0.000853939 -0.000334953 3 6 -0.001335781 0.004297539 0.000214028 4 1 -0.000067331 0.000778742 0.000240414 5 6 -0.003706940 -0.001448518 -0.001636508 6 6 -0.002223391 0.003904996 -0.000685687 7 1 -0.000212057 -0.000052636 -0.000167140 8 1 -0.000184764 0.000270946 -0.000014785 9 6 0.000327241 0.001927561 -0.000402359 10 8 0.004187154 -0.000386533 0.001710306 11 8 0.002142718 -0.000068356 0.001227167 12 6 0.001351663 0.000724903 -0.000103971 13 1 0.000089500 0.000067479 -0.000043943 14 1 0.000171698 0.000112502 -0.000024701 15 1 0.000047725 0.000029513 -0.000035846 16 6 -0.002785835 -0.001581123 0.000184671 17 8 0.001877608 -0.002969008 0.001476024 18 8 -0.001207997 -0.000567069 0.000881711 19 6 0.002092735 -0.000420832 -0.000070465 20 1 0.000234821 0.000120865 0.000034491 21 1 0.000234071 -0.000050126 -0.000027438 22 1 0.000223012 -0.000172627 -0.000069337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297539 RMS 0.001492150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.003695972 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.78259 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654144 1.866626 -0.308422 2 1 0 2.669295 2.151035 -0.453817 3 6 0 0.481504 2.041932 -0.939437 4 1 0 0.142799 2.489202 -1.844185 5 6 0 1.055421 1.008224 0.800449 6 6 0 -0.349043 1.342994 0.135795 7 1 0 1.176715 1.388447 1.832952 8 1 0 -0.911328 2.062336 0.780649 9 6 0 -1.313491 0.275409 -0.323670 10 8 0 -1.317712 -0.430029 -1.302222 11 8 0 -2.375606 0.280646 0.558317 12 6 0 -3.443945 -0.677866 0.322215 13 1 0 -4.254777 -0.292015 0.949110 14 1 0 -3.715927 -0.695654 -0.738347 15 1 0 -3.103992 -1.662944 0.656908 16 6 0 1.333772 -0.468735 0.743630 17 8 0 1.003239 -1.278325 1.576619 18 8 0 1.939748 -0.818426 -0.436970 19 6 0 1.804633 -2.216983 -0.822946 20 1 0 2.601939 -2.348617 -1.560401 21 1 0 1.930906 -2.876660 0.042082 22 1 0 0.810668 -2.331059 -1.273625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064218 0.000000 3 C 1.343129 2.243694 0.000000 4 H 2.242841 2.903561 1.064585 0.000000 5 C 1.524768 2.341750 2.103601 3.165480 0.000000 6 C 2.117612 3.179771 1.527890 2.340091 1.589451 7 H 2.245457 2.835251 2.931979 3.975171 1.106953 8 H 2.793927 3.788488 2.213389 2.860621 2.231512 9 C 3.367353 4.404260 2.592640 3.055098 2.722573 10 O 3.885124 4.824718 3.078860 3.308885 3.481602 11 O 4.416498 5.474834 3.675388 4.122148 3.515671 12 C 5.732596 6.780606 4.939456 5.252460 4.828654 13 H 6.415331 7.475258 5.607698 5.905619 5.469088 14 H 5.965550 6.996832 5.015301 5.124056 5.294984 15 H 6.002465 7.007924 5.397241 5.834161 4.945347 16 C 2.581350 3.175012 3.140466 4.106653 1.504033 17 O 3.723946 4.319597 4.198434 5.161057 2.415257 18 O 2.703257 3.057813 3.249707 4.018667 2.376949 19 C 4.118645 4.468050 4.461233 5.094389 3.687639 20 H 4.498226 4.634213 4.915156 5.434372 4.385625 21 H 4.764264 5.105766 5.220794 5.962197 4.053876 22 H 4.389035 4.920950 4.398077 4.899643 3.938590 6 7 8 9 10 6 C 0.000000 7 H 2.282617 0.000000 8 H 1.117789 2.433391 0.000000 9 C 1.510300 3.477211 2.138776 0.000000 10 O 2.479883 4.399810 3.273435 1.206326 0.000000 11 O 2.326814 3.933306 2.316886 1.380586 2.255173 12 C 3.700952 5.282279 3.759391 2.421721 2.687208 13 H 4.311553 5.753801 4.092676 3.254704 3.703227 14 H 4.031888 5.907029 4.216590 2.624237 2.477892 15 H 4.110592 5.386883 4.324442 2.815073 2.923879 16 C 2.546310 2.158799 3.383514 2.949726 3.349235 17 O 3.282674 2.684673 3.931812 3.375266 3.793961 18 O 3.199744 3.256540 4.232023 3.434076 3.392722 19 C 4.269770 4.521858 5.316063 4.022933 3.629318 20 H 5.021291 5.245165 6.105740 4.872946 4.371647 21 H 4.797127 4.686913 5.746081 4.538218 4.283301 22 H 4.102445 4.859993 5.146574 3.494014 2.853898 11 12 13 14 15 11 O 0.000000 12 C 1.454592 0.000000 13 H 2.002984 1.095138 0.000000 14 H 2.104985 1.095026 1.816809 0.000000 15 H 2.077933 1.094516 1.813596 1.804675 0.000000 16 C 3.788852 4.800824 5.595117 5.267563 4.596456 17 O 3.857968 4.659562 5.386400 5.288582 4.226481 18 O 4.562986 5.438775 6.369495 5.665030 5.229637 19 C 5.061663 5.588188 6.600162 5.726970 5.156698 20 H 6.014810 6.548920 7.585632 6.582058 6.159891 21 H 5.364804 5.813965 6.765039 6.103489 5.215488 22 H 4.508808 4.835440 5.895505 4.842637 4.415642 16 17 18 19 20 16 C 0.000000 17 O 1.207707 0.000000 18 O 1.372336 2.267840 0.000000 19 C 2.394210 2.698375 1.457119 0.000000 20 H 3.232764 3.679981 2.010492 1.094012 0.000000 21 H 2.578146 2.402092 2.113266 1.095168 1.815782 22 H 2.794853 3.044540 2.064672 1.097311 1.814167 21 22 21 H 0.000000 22 H 1.812098 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2692722 0.7697671 0.6261752 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4291219605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000167 0.000065 -0.000121 Rot= 1.000000 -0.000020 0.000005 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201694751902 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=8.24D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=5.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.72D-08 NDo= 69 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 -0.001135645 -0.003234299 -0.002207569 2 1 -0.000025957 -0.000754501 -0.000321203 3 6 -0.001198888 0.003840551 0.000311382 4 1 -0.000063273 0.000691753 0.000234072 5 6 -0.003093714 -0.001282053 -0.001488947 6 6 -0.001910083 0.003442654 -0.000481041 7 1 -0.000156446 -0.000044941 -0.000155048 8 1 -0.000153340 0.000229141 0.000010807 9 6 0.000270396 0.001773266 -0.000371636 10 8 0.003780215 -0.000264715 0.001555345 11 8 0.001762736 0.000032960 0.000941416 12 6 0.001201364 0.000551615 -0.000064191 13 1 0.000080473 0.000047524 -0.000032379 14 1 0.000145026 0.000083829 -0.000017245 15 1 0.000055382 0.000023983 -0.000026166 16 6 -0.002496624 -0.001445375 0.000168821 17 8 0.001533689 -0.002561110 0.001340410 18 8 -0.001370188 -0.000562986 0.000691331 19 6 0.002079175 -0.000455101 -0.000043260 20 1 0.000235129 0.000117521 0.000041093 21 1 0.000234692 -0.000043454 -0.000018651 22 1 0.000225881 -0.000186260 -0.000067341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840551 RMS 0.001324670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004180806 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.95975 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651519 1.858772 -0.313787 2 1 0 2.669758 2.129720 -0.463568 3 6 0 0.478359 2.051263 -0.938609 4 1 0 0.140450 2.509588 -1.838031 5 6 0 1.048172 1.005097 0.796821 6 6 0 -0.353599 1.351260 0.134829 7 1 0 1.172693 1.387222 1.828459 8 1 0 -0.915616 2.068810 0.781338 9 6 0 -1.312839 0.279810 -0.324498 10 8 0 -1.310791 -0.430448 -1.299419 11 8 0 -2.372560 0.280818 0.559880 12 6 0 -3.441026 -0.676654 0.322094 13 1 0 -4.252451 -0.290864 0.948279 14 1 0 -3.711858 -0.693499 -0.738795 15 1 0 -3.102156 -1.662298 0.656250 16 6 0 1.327729 -0.472214 0.743974 17 8 0 1.005864 -1.282933 1.579117 18 8 0 1.936975 -0.819501 -0.435822 19 6 0 1.809965 -2.218208 -0.823004 20 1 0 2.609272 -2.345150 -1.559149 21 1 0 1.938103 -2.877938 0.041682 22 1 0 0.817471 -2.337010 -1.275701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064264 0.000000 3 C 1.343041 2.243669 0.000000 4 H 2.242813 2.903592 1.064520 0.000000 5 C 1.525202 2.341559 2.104963 3.167001 0.000000 6 C 2.116441 3.178800 1.527884 2.340510 1.588403 7 H 2.245185 2.836529 2.929116 3.970942 1.107160 8 H 2.798856 3.795841 2.213977 2.858436 2.233425 9 C 3.358669 4.393471 2.592985 3.061820 2.712521 10 O 3.871341 4.806025 3.080606 3.322652 3.466947 11 O 4.409813 5.467253 3.675280 4.127059 3.504587 12 C 5.724225 6.770132 4.938875 5.257875 4.817318 13 H 6.408635 7.467899 5.605931 5.907929 5.458851 14 H 5.954875 6.983648 5.013139 5.129167 5.282161 15 H 5.994692 6.996312 5.399463 5.842992 4.935583 16 C 2.580155 3.166901 3.149675 4.119166 1.504458 17 O 3.724281 4.311300 4.211184 5.177746 2.418441 18 O 2.696205 3.039020 3.259085 4.034417 2.374560 19 C 4.111712 4.446675 4.473804 5.115624 3.686985 20 H 4.487892 4.607431 4.924866 5.453561 4.383125 21 H 4.758667 5.085984 5.233435 5.982500 4.054648 22 H 4.384690 4.903286 4.414246 4.925859 3.939321 6 7 8 9 10 6 C 0.000000 7 H 2.280185 0.000000 8 H 1.117459 2.433528 0.000000 9 C 1.509679 3.469792 2.140370 0.000000 10 O 2.479469 4.388079 3.275973 1.206209 0.000000 11 O 2.324375 3.924569 2.317034 1.380266 2.256157 12 C 3.698609 5.274005 3.758480 2.421174 2.688461 13 H 4.308053 5.746553 4.090281 3.253759 3.704725 14 H 4.027674 5.897375 4.214276 2.621881 2.479640 15 H 4.111931 5.380333 4.326404 2.816967 2.924223 16 C 2.554012 2.158158 3.389807 2.946145 3.337512 17 O 3.297435 2.686955 3.944961 3.382647 3.792043 18 O 3.206957 3.252802 4.238052 3.432516 3.383067 19 C 4.282470 4.520564 5.327403 4.029951 3.627971 20 H 5.031065 5.241207 6.114389 4.878291 4.370405 21 H 4.811100 4.687218 5.758568 4.546875 4.282998 22 H 4.118779 4.861265 5.162000 3.505817 2.857453 11 12 13 14 15 11 O 0.000000 12 C 1.454275 0.000000 13 H 2.002913 1.095149 0.000000 14 H 2.104654 1.095043 1.816748 0.000000 15 H 2.077811 1.094526 1.813640 1.804566 0.000000 16 C 3.780620 4.791743 5.586863 5.257852 4.587796 17 O 3.859781 4.660742 5.388138 5.289334 4.227462 18 O 4.557874 5.433023 6.364289 5.658355 5.224535 19 C 5.064683 5.591113 6.603407 5.729079 5.160054 20 H 6.017029 6.552027 7.588842 6.584649 6.163983 21 H 5.369179 5.818875 6.770363 6.107616 5.221080 22 H 4.516490 4.841955 5.902280 4.848114 4.421667 16 17 18 19 20 16 C 0.000000 17 O 1.207611 0.000000 18 O 1.372482 2.267535 0.000000 19 C 2.395092 2.700279 1.456854 0.000000 20 H 3.233360 3.680752 2.010337 1.094036 0.000000 21 H 2.579394 2.403501 2.113096 1.095146 1.815762 22 H 2.795875 3.049026 2.064346 1.097312 1.814100 21 22 21 H 0.000000 22 H 1.812158 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679268 0.7709978 0.6264105 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4637007347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000202 0.000046 -0.000109 Rot= 1.000000 -0.000019 0.000002 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202232147558 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.99D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.34D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.67D-08 NDo= 69 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 -0.001030454 -0.002824870 -0.002055458 2 1 -0.000040141 -0.000660103 -0.000304901 3 6 -0.001073227 0.003393811 0.000390338 4 1 -0.000060673 0.000607945 0.000226387 5 6 -0.002539001 -0.001123867 -0.001341449 6 6 -0.001613859 0.002990015 -0.000288207 7 1 -0.000108065 -0.000038608 -0.000142501 8 1 -0.000124894 0.000189894 0.000032228 9 6 0.000230000 0.001601877 -0.000316806 10 8 0.003382962 -0.000131293 0.001398781 11 8 0.001400726 0.000143696 0.000681011 12 6 0.001066993 0.000392461 -0.000032513 13 1 0.000071605 0.000027952 -0.000022598 14 1 0.000121467 0.000057436 -0.000011109 15 1 0.000063724 0.000019144 -0.000017604 16 6 -0.002212153 -0.001306136 0.000138567 17 8 0.001208375 -0.002167217 0.001195230 18 8 -0.001489082 -0.000560513 0.000499335 19 6 0.002052069 -0.000489371 -0.000005261 20 1 0.000232870 0.000111489 0.000048158 21 1 0.000233179 -0.000036267 -0.000008472 22 1 0.000227580 -0.000197475 -0.000063156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393811 RMS 0.001166637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004766393 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 5.13689 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648852 1.851016 -0.319419 2 1 0 2.669856 2.108694 -0.474036 3 6 0 0.475124 2.060577 -0.937469 4 1 0 0.137832 2.529902 -1.831362 5 6 0 1.041485 1.001994 0.793131 6 6 0 -0.357939 1.359351 0.134276 7 1 0 1.169700 1.386038 1.823822 8 1 0 -0.919546 2.074854 0.782812 9 6 0 -1.312202 0.284300 -0.325254 10 8 0 -1.303791 -0.430629 -1.296579 11 8 0 -2.369872 0.281260 0.561115 12 6 0 -3.438082 -0.675722 0.322037 13 1 0 -4.250113 -0.290225 0.947641 14 1 0 -3.707998 -0.691927 -0.739105 15 1 0 -3.099779 -1.661713 0.655774 16 6 0 1.321685 -0.475758 0.744261 17 8 0 1.008159 -1.287324 1.581623 18 8 0 1.933613 -0.820712 -0.434934 19 6 0 1.815922 -2.219703 -0.822939 20 1 0 2.617523 -2.341484 -1.557508 21 1 0 1.946190 -2.879151 0.041612 22 1 0 0.825163 -2.344137 -1.277904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064309 0.000000 3 C 1.342959 2.243643 0.000000 4 H 2.242775 2.903601 1.064461 0.000000 5 C 1.525615 2.341386 2.106262 3.168447 0.000000 6 C 2.115368 3.177908 1.527858 2.340879 1.587507 7 H 2.244833 2.837755 2.926119 3.966554 1.107363 8 H 2.803869 3.803238 2.214650 2.856400 2.235347 9 C 3.349996 4.382618 2.593164 3.068174 2.702908 10 O 3.857310 4.786920 3.082143 3.336018 3.452480 11 O 4.403364 5.459845 3.675013 4.131455 3.494373 12 C 5.716009 6.759705 4.938306 5.263109 4.806577 13 H 6.402198 7.460693 5.604264 5.910164 5.449285 14 H 5.944623 6.970708 5.011401 5.134552 5.270172 15 H 5.986632 6.984349 5.401277 5.851291 4.925878 16 C 2.579211 3.159305 3.158778 4.131506 1.504877 17 O 3.724732 4.303477 4.223552 5.193954 2.421530 18 O 2.689342 3.020761 3.268265 4.049871 2.371981 19 C 4.105143 4.425603 4.486831 5.137281 3.686566 20 H 4.477527 4.580474 4.934822 5.473050 4.380440 21 H 4.753234 5.066378 5.246289 6.003003 4.055436 22 H 4.381377 4.886389 4.431695 4.953282 3.941139 6 7 8 9 10 6 C 0.000000 7 H 2.277928 0.000000 8 H 1.117114 2.433746 0.000000 9 C 1.509146 3.462975 2.141979 0.000000 10 O 2.479116 4.376681 3.278560 1.206096 0.000000 11 O 2.322143 3.917082 2.317234 1.379972 2.257065 12 C 3.696493 5.266675 3.757793 2.420742 2.689831 13 H 4.304844 5.740377 4.088208 3.252946 3.706353 14 H 4.024107 5.888844 4.212693 2.619949 2.481788 15 H 4.112965 5.374158 4.327989 2.818655 2.924522 16 C 2.561415 2.157507 3.395619 2.942603 3.325686 17 O 3.311484 2.689167 3.957068 3.389728 3.789866 18 O 3.213703 3.248890 4.243551 3.430510 3.372741 19 C 4.295528 4.519327 5.338955 4.037683 3.627358 20 H 5.041001 5.236794 6.123071 4.884254 4.369914 21 H 4.825194 4.687328 5.770960 4.556219 4.283502 22 H 4.136400 4.863498 5.178614 3.519169 2.862569 11 12 13 14 15 11 O 0.000000 12 C 1.453976 0.000000 13 H 2.002824 1.095163 0.000000 14 H 2.104341 1.095052 1.816691 0.000000 15 H 2.077708 1.094536 1.813679 1.804468 0.000000 16 C 3.772825 4.782640 5.578595 5.248316 4.578610 17 O 3.861733 4.661510 5.389393 5.289841 4.227590 18 O 4.552630 5.426706 6.358569 5.651273 5.218426 19 C 5.068657 5.594587 6.607164 5.731912 5.163532 20 H 6.020088 6.555746 7.592619 6.588099 6.168327 21 H 5.374613 5.824442 6.776252 6.112553 5.226964 22 H 4.525809 4.849606 5.910163 4.854859 4.428317 16 17 18 19 20 16 C 0.000000 17 O 1.207524 0.000000 18 O 1.372570 2.267311 0.000000 19 C 2.396190 2.702542 1.456563 0.000000 20 H 3.233925 3.681773 2.010138 1.094069 0.000000 21 H 2.580701 2.405297 2.112919 1.095121 1.815753 22 H 2.797592 3.054053 2.063997 1.097306 1.814040 21 22 21 H 0.000000 22 H 1.812199 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2665819 0.7721991 0.6266041 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4951829010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000241 0.000023 -0.000093 Rot= 1.000000 -0.000017 0.000000 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202705238544 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.03D-05 Max=8.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=3.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.62D-08 NDo= 69 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 -0.000930842 -0.002435436 -0.001896321 2 1 -0.000051823 -0.000570458 -0.000286409 3 6 -0.000959261 0.002960531 0.000451549 4 1 -0.000059186 0.000527259 0.000216900 5 6 -0.002038489 -0.000973949 -0.001195194 6 6 -0.001338552 0.002557284 -0.000109134 7 1 -0.000066064 -0.000033553 -0.000129707 8 1 -0.000099114 0.000153751 0.000050023 9 6 0.000198002 0.001426870 -0.000249014 10 8 0.002996376 0.000003569 0.001244020 11 8 0.001061425 0.000255555 0.000449927 12 6 0.000946589 0.000248237 -0.000009218 13 1 0.000062887 0.000009200 -0.000014713 14 1 0.000101007 0.000033580 -0.000006295 15 1 0.000072062 0.000014945 -0.000010310 16 6 -0.001935029 -0.001165612 0.000096594 17 8 0.000906766 -0.001796814 0.001040261 18 8 -0.001562979 -0.000560516 0.000311613 19 6 0.002010711 -0.000522753 0.000043610 20 1 0.000227967 0.000102990 0.000055602 21 1 0.000229413 -0.000028703 0.000002880 22 1 0.000228131 -0.000205977 -0.000056663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996376 RMS 0.001019701 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= -0.0000003589 Current lowest Hessian eigenvalue = 0.0000003283 Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.005463144 at pt 36 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 = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 5.31402 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646141 1.843412 -0.325311 2 1 0 2.669566 2.088102 -0.485229 3 6 0 0.471773 2.069811 -0.935996 4 1 0 0.134860 2.550010 -1.824173 5 6 0 1.035428 0.998933 0.789396 6 6 0 -0.362022 1.367199 0.134215 7 1 0 1.167833 1.384873 1.819061 8 1 0 -0.923070 2.080403 0.785150 9 6 0 -1.311576 0.288856 -0.325880 10 8 0 -1.296743 -0.430504 -1.293716 11 8 0 -2.367617 0.282040 0.561987 12 6 0 -3.435098 -0.675112 0.322035 13 1 0 -4.247784 -0.290218 0.947187 14 1 0 -3.704338 -0.691027 -0.739286 15 1 0 -3.096744 -1.661193 0.655491 16 6 0 1.315684 -0.479346 0.744435 17 8 0 1.010061 -1.291450 1.584084 18 8 0 1.929644 -0.822090 -0.434376 19 6 0 1.822572 -2.221527 -0.822680 20 1 0 2.626771 -2.337703 -1.555376 21 1 0 1.955247 -2.880261 0.042014 22 1 0 0.833846 -2.352596 -1.280165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064352 0.000000 3 C 1.342882 2.243617 0.000000 4 H 2.242731 2.903595 1.064406 0.000000 5 C 1.526003 2.341231 2.107478 3.169795 0.000000 6 C 2.114394 3.177096 1.527818 2.341199 1.586741 7 H 2.244408 2.838923 2.923009 3.962036 1.107562 8 H 2.808938 3.810637 2.215411 2.854525 2.237255 9 C 3.341367 4.371747 2.593141 3.074065 2.693785 10 O 3.843054 4.767455 3.083373 3.348781 3.438264 11 O 4.397207 5.452681 3.674536 4.135195 3.485163 12 C 5.707978 6.749367 4.937701 5.268038 4.796505 13 H 6.396090 7.453720 5.602707 5.912266 5.440508 14 H 5.934844 6.958071 5.010072 5.140111 5.259107 15 H 5.978225 6.971999 5.402548 5.858858 4.916201 16 C 2.578519 3.152279 3.167686 4.143560 1.505282 17 O 3.725284 4.296205 4.235402 5.209511 2.424464 18 O 2.682754 3.003213 3.277210 4.064954 2.369254 19 C 4.099052 4.405017 4.500342 5.159353 3.686427 20 H 4.467260 4.553547 4.945080 5.492869 4.377609 21 H 4.748006 5.047065 5.259317 6.023646 4.056204 22 H 4.379275 4.870482 4.450532 4.981975 3.944168 6 7 8 9 10 6 C 0.000000 7 H 2.275846 0.000000 8 H 1.116760 2.434052 0.000000 9 C 1.508696 3.456804 2.143588 0.000000 10 O 2.478795 4.365674 3.281154 1.205987 0.000000 11 O 2.320123 3.910995 2.317462 1.379701 2.257903 12 C 3.694605 5.260380 3.757343 2.420408 2.691291 13 H 4.301988 5.735416 4.086542 3.252282 3.708095 14 H 4.021240 5.881543 4.211910 2.618470 2.484306 15 H 4.113586 5.368335 4.329112 2.820035 2.924722 16 C 2.568423 2.156849 3.400881 2.939082 3.313792 17 O 3.324627 2.691247 3.967957 3.396370 3.787387 18 O 3.219941 3.244846 4.248493 3.428044 3.361752 19 C 4.308950 4.518142 5.350726 4.046198 3.627638 20 H 5.051128 5.231912 6.131810 4.890915 4.370335 21 H 4.839334 4.687141 5.783179 4.566266 4.284964 22 H 4.155412 4.866768 5.196515 3.534228 2.869500 11 12 13 14 15 11 O 0.000000 12 C 1.453697 0.000000 13 H 2.002719 1.095179 0.000000 14 H 2.104043 1.095055 1.816637 0.000000 15 H 2.077624 1.094546 1.813712 1.804382 0.000000 16 C 3.765594 4.773539 5.570372 5.238975 4.568828 17 O 3.863840 4.661768 5.390087 5.290002 4.226682 18 O 4.547339 5.419799 6.352340 5.643749 5.211188 19 C 5.073739 5.598648 6.611475 5.735514 5.167072 20 H 6.024134 6.560117 7.597007 6.592456 6.172861 21 H 5.381233 5.830687 6.782717 6.118339 5.233077 22 H 4.536981 4.858485 5.919245 4.862970 4.435576 16 17 18 19 20 16 C 0.000000 17 O 1.207447 0.000000 18 O 1.372595 2.267181 0.000000 19 C 2.397494 2.705131 1.456251 0.000000 20 H 3.234435 3.683016 2.009902 1.094110 0.000000 21 H 2.582020 2.407422 2.112740 1.095093 1.815755 22 H 2.800043 3.059577 2.063633 1.097293 1.813985 21 22 21 H 0.000000 22 H 1.812216 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652555 0.7733644 0.6267504 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5236610507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000285 -0.000005 -0.000073 Rot= 1.000000 -0.000013 -0.000003 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203119011535 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.21D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.57D-08 NDo= 69 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 -0.000836602 -0.002066946 -0.001731815 2 1 -0.000060885 -0.000485762 -0.000266059 3 6 -0.000856924 0.002546458 0.000495116 4 1 -0.000058508 0.000450361 0.000205353 5 6 -0.001591547 -0.000833092 -0.001052672 6 6 -0.001087332 0.002153045 0.000052901 7 1 -0.000030174 -0.000029687 -0.000116966 8 1 -0.000075865 0.000121193 0.000064405 9 6 0.000169315 0.001257737 -0.000175786 10 8 0.002621758 0.000132408 0.001095052 11 8 0.000749413 0.000360965 0.000251277 12 6 0.000838354 0.000120087 0.000005499 13 1 0.000054383 -0.000008235 -0.000008783 14 1 0.000083586 0.000012549 -0.000002780 15 1 0.000079695 0.000011397 -0.000004420 16 6 -0.001668236 -0.001026269 0.000045735 17 8 0.000634137 -0.001458514 0.000876417 18 8 -0.001590520 -0.000563558 0.000134254 19 6 0.001954657 -0.000554097 0.000102763 20 1 0.000220408 0.000092329 0.000063247 21 1 0.000223321 -0.000020911 0.000015066 22 1 0.000227565 -0.000211456 -0.000047805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621758 RMS 0.000885582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.006274894 at pt 36 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 = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 5.49112 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643392 1.836042 -0.331437 2 1 0 2.668868 2.068157 -0.497118 3 6 0 0.468285 2.078883 -0.934174 4 1 0 0.131449 2.569720 -1.816485 5 6 0 1.030085 0.995935 0.785637 6 6 0 -0.365803 1.374729 0.134724 7 1 0 1.167195 1.383703 1.814209 8 1 0 -0.926125 2.085393 0.788437 9 6 0 -1.310968 0.293460 -0.326317 10 8 0 -1.289706 -0.430004 -1.290841 11 8 0 -2.365880 0.283223 0.562467 12 6 0 -3.432065 -0.674872 0.322072 13 1 0 -4.245495 -0.290966 0.946892 14 1 0 -3.700860 -0.690884 -0.739357 15 1 0 -3.092937 -1.660743 0.655398 16 6 0 1.309784 -0.482948 0.744434 17 8 0 1.011512 -1.295264 1.586423 18 8 0 1.925074 -0.823673 -0.434220 19 6 0 1.829973 -2.223745 -0.822133 20 1 0 2.637073 -2.333923 -1.552633 21 1 0 1.965335 -2.881224 0.043064 22 1 0 0.843608 -2.362539 -1.282377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064391 0.000000 3 C 1.342811 2.243591 0.000000 4 H 2.242682 2.903582 1.064355 0.000000 5 C 1.526362 2.341096 2.108590 3.171023 0.000000 6 C 2.113523 3.176365 1.527769 2.341470 1.586088 7 H 2.243918 2.840023 2.919822 3.957441 1.107755 8 H 2.814020 3.817974 2.216260 2.852833 2.239126 9 C 3.332840 4.360942 2.592868 3.079371 2.685227 10 O 3.828639 4.747748 3.084194 3.360704 3.424397 11 O 4.391421 5.445861 3.673802 4.138133 3.477118 12 C 5.700178 6.739189 4.937008 5.272518 4.787199 13 H 6.390405 7.447082 5.601278 5.914171 5.432666 14 H 5.925604 6.945821 5.009125 5.145711 5.249077 15 H 5.969435 6.959265 5.403132 5.865466 4.906547 16 C 2.578082 3.145901 3.176291 4.155185 1.505664 17 O 3.725927 4.289588 4.246572 5.224212 2.427178 18 O 2.676564 2.986615 3.285883 4.079567 2.366438 19 C 4.093589 4.385180 4.514351 5.181798 3.686609 20 H 4.457278 4.526967 4.955703 5.513029 4.374685 21 H 4.743047 5.028233 5.272458 6.044324 4.056903 22 H 4.378587 4.855849 4.470833 5.011948 3.948519 6 7 8 9 10 6 C 0.000000 7 H 2.273946 0.000000 8 H 1.116398 2.434453 0.000000 9 C 1.508323 3.451343 2.145182 0.000000 10 O 2.478486 4.355137 3.283719 1.205885 0.000000 11 O 2.318331 3.906473 2.317709 1.379450 2.258671 12 C 3.692957 5.255225 3.757166 2.420151 2.692796 13 H 4.299554 5.731837 4.085390 3.251778 3.709915 14 H 4.019127 5.875591 4.212010 2.617465 2.487139 15 H 4.113690 5.362854 4.329700 2.821008 2.924757 16 C 2.574937 2.156186 3.405526 2.935585 3.301892 17 O 3.336658 2.693136 3.977444 3.402430 3.784564 18 O 3.225645 3.240728 4.252869 3.425142 3.350162 19 C 4.322733 4.516996 5.362712 4.055572 3.628993 20 H 5.061475 5.226558 6.140630 4.898369 4.371845 21 H 4.853425 4.686532 5.795119 4.577032 4.287548 22 H 4.175886 4.871127 5.215777 3.551138 2.878505 11 12 13 14 15 11 O 0.000000 12 C 1.453439 0.000000 13 H 2.002605 1.095195 0.000000 14 H 2.103759 1.095052 1.816590 0.000000 15 H 2.077558 1.094557 1.813738 1.804311 0.000000 16 C 3.759075 4.764490 5.562281 5.229860 4.558407 17 O 3.866120 4.661421 5.390151 5.289705 4.224557 18 O 4.542124 5.412306 6.345641 5.635768 5.202728 19 C 5.080078 5.603325 6.616373 5.739915 5.170600 20 H 6.029315 6.565166 7.602041 6.597756 6.177506 21 H 5.389149 5.837616 6.789753 6.124993 5.239336 22 H 4.550200 4.868661 5.929588 4.872524 4.443408 16 17 18 19 20 16 C 0.000000 17 O 1.207381 0.000000 18 O 1.372552 2.267154 0.000000 19 C 2.398979 2.707969 1.455927 0.000000 20 H 3.234860 3.684418 2.009638 1.094157 0.000000 21 H 2.583291 2.409773 2.112566 1.095064 1.815769 22 H 2.803238 3.065499 2.063261 1.097272 1.813939 21 22 21 H 0.000000 22 H 1.812208 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639675 0.7744831 0.6268399 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5488279556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000332 -0.000038 -0.000048 Rot= 1.000000 -0.000009 -0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203479098473 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.11D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.36D-07 Max=7.16D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.52D-08 NDo= 69 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 -0.000747744 -0.001722090 -0.001564296 2 1 -0.000067131 -0.000406649 -0.000244239 3 6 -0.000765853 0.002159295 0.000521167 4 1 -0.000058330 0.000378511 0.000191752 5 6 -0.001199899 -0.000702878 -0.000917268 6 6 -0.000863105 0.001784617 0.000193598 7 1 -0.000000411 -0.000026913 -0.000104630 8 1 -0.000055156 0.000092623 0.000075373 9 6 0.000140881 0.001100912 -0.000102306 10 8 0.002261314 0.000249499 0.000955758 11 8 0.000469261 0.000453136 0.000087692 12 6 0.000740681 0.000009558 0.000011739 13 1 0.000046208 -0.000023826 -0.000004819 14 1 0.000069125 -0.000005338 -0.000000503 15 1 0.000085932 0.000008578 -0.000000042 16 6 -0.001415345 -0.000891004 -0.000010988 17 8 0.000395612 -0.001159577 0.000706257 18 8 -0.001571160 -0.000569750 -0.000026624 19 6 0.001884011 -0.000581952 0.000170644 20 1 0.000210307 0.000079919 0.000070790 21 1 0.000214907 -0.000013047 0.000027598 22 1 0.000225895 -0.000213623 -0.000036652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261314 RMS 0.000765888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.007191861 at pt 36 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 = 0.17708 NET REACTION COORDINATE UP TO THIS POINT = 5.66820 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640615 1.829018 -0.337750 2 1 0 2.667751 2.049138 -0.509623 3 6 0 0.464642 2.087700 -0.932001 4 1 0 0.127527 2.588801 -1.808358 5 6 0 1.025544 0.993030 0.781883 6 6 0 -0.369233 1.381860 0.135874 7 1 0 1.167871 1.382493 1.809306 8 1 0 -0.928639 2.089765 0.792736 9 6 0 -1.310397 0.298099 -0.326508 10 8 0 -1.282770 -0.429061 -1.287967 11 8 0 -2.364750 0.284863 0.562539 12 6 0 -3.428985 -0.675043 0.322122 13 1 0 -4.243291 -0.292585 0.946715 14 1 0 -3.697544 -0.691574 -0.739350 15 1 0 -3.088272 -1.660370 0.655484 16 6 0 1.304066 -0.486525 0.744183 17 8 0 1.012457 -1.298729 1.588538 18 8 0 1.919954 -0.825500 -0.434532 19 6 0 1.838160 -2.226424 -0.821182 20 1 0 2.648444 -2.330305 -1.549154 21 1 0 1.976475 -2.881989 0.044964 22 1 0 0.854506 -2.374079 -1.284389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064425 0.000000 3 C 1.342745 2.243564 0.000000 4 H 2.242631 2.903565 1.064308 0.000000 5 C 1.526685 2.340982 2.109576 3.172108 0.000000 6 C 2.112761 3.175720 1.527715 2.341690 1.585535 7 H 2.243373 2.841036 2.916609 3.952846 1.107943 8 H 2.819052 3.825155 2.217195 2.851353 2.240933 9 C 3.324502 4.350326 2.592307 3.083962 2.677328 10 O 3.814186 4.727992 3.084518 3.371534 3.411003 11 O 4.386101 5.439510 3.672782 4.140136 3.470404 12 C 5.692679 6.729276 4.936183 5.276400 4.778773 13 H 6.385249 7.440906 5.599997 5.915815 5.425919 14 H 5.916977 6.934066 5.008520 5.151195 5.240192 15 H 5.960262 6.946202 5.402901 5.870889 4.896937 16 C 2.577903 3.140263 3.184472 4.166215 1.506014 17 O 3.726656 4.283747 4.256890 5.237833 2.429613 18 O 2.670929 2.971260 3.294259 4.093611 2.363617 19 C 4.088929 4.366431 4.528851 5.204534 3.687145 20 H 4.447830 4.501169 4.966754 5.533518 4.371738 21 H 4.738445 5.010134 5.285632 6.064895 4.057473 22 H 4.379511 4.842827 4.492621 5.043136 3.954257 6 7 8 9 10 6 C 0.000000 7 H 2.272238 0.000000 8 H 1.116034 2.434955 0.000000 9 C 1.508021 3.446655 2.146745 0.000000 10 O 2.478167 4.345167 3.286217 1.205790 0.000000 11 O 2.316794 3.903669 2.317990 1.379217 2.259368 12 C 3.691561 5.251310 3.757309 2.419946 2.694278 13 H 4.297622 5.729801 4.084877 3.251441 3.711753 14 H 4.017811 5.871088 4.213072 2.616938 2.490186 15 H 4.113190 5.357712 4.329707 2.821480 2.924545 16 C 2.580859 2.155520 3.409487 2.932138 3.290085 17 O 3.347366 2.694781 3.985354 3.407773 3.781358 18 O 3.230817 3.236614 4.256694 3.421888 3.338107 19 C 4.336848 4.515865 5.374885 4.065873 3.631611 20 H 5.072067 5.220749 6.149552 4.906709 4.374630 21 H 4.867342 4.685355 5.806651 4.588516 4.291414 22 H 4.197828 4.876574 5.236407 3.569996 2.889819 11 12 13 14 15 11 O 0.000000 12 C 1.453209 0.000000 13 H 2.002487 1.095210 0.000000 14 H 2.103494 1.095044 1.816548 0.000000 15 H 2.077512 1.094570 1.813758 1.804257 0.000000 16 C 3.753432 4.755570 5.554440 5.221018 4.547353 17 O 3.868587 4.660386 5.389541 5.288839 4.221061 18 O 4.537152 5.404286 6.338567 5.627356 5.193022 19 C 5.087799 5.608630 6.621875 5.745126 5.174040 20 H 6.035766 6.570899 7.607738 6.603998 6.182164 21 H 5.398432 5.845205 6.797327 6.132500 5.245641 22 H 4.565602 4.880153 5.941209 4.883549 4.451739 16 17 18 19 20 16 C 0.000000 17 O 1.207330 0.000000 18 O 1.372440 2.267224 0.000000 19 C 2.400598 2.710932 1.455601 0.000000 20 H 3.235162 3.685880 2.009358 1.094210 0.000000 21 H 2.584432 2.412191 2.112405 1.095037 1.815794 22 H 2.807146 3.071650 2.062894 1.097241 1.813900 21 22 21 H 0.000000 22 H 1.812172 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2627392 0.7755398 0.6268581 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5699266083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000381 -0.000075 -0.000018 Rot= 1.000000 -0.000003 -0.000006 -0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203791713187 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.15D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.37D-07 Max=7.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.48D-08 NDo= 69 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 -0.000664608 -0.001405128 -0.001396959 2 1 -0.000070401 -0.000334091 -0.000221462 3 6 -0.000685560 0.001807647 0.000530466 4 1 -0.000058323 0.000313290 0.000176412 5 6 -0.000866191 -0.000585449 -0.000792798 6 6 -0.000668490 0.001457982 0.000308499 7 1 0.000023094 -0.000025118 -0.000093062 8 1 -0.000037097 0.000068318 0.000082870 9 6 0.000111087 0.000960479 -0.000032502 10 8 0.001918449 0.000350313 0.000829350 11 8 0.000225481 0.000526300 -0.000038939 12 6 0.000652171 -0.000081532 0.000010155 13 1 0.000038517 -0.000037041 -0.000002747 14 1 0.000057500 -0.000019757 0.000000654 15 1 0.000090128 0.000006606 0.000002779 16 6 -0.001180438 -0.000763116 -0.000070310 17 8 0.000195492 -0.000905168 0.000534275 18 8 -0.001505970 -0.000578620 -0.000165225 19 6 0.001799784 -0.000604639 0.000244433 20 1 0.000197989 0.000066302 0.000077787 21 1 0.000204310 -0.000005292 0.000039816 22 1 0.000223078 -0.000212285 -0.000023491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918449 RMS 0.000661801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.008187797 at pt 36 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 = 0.17705 NET REACTION COORDINATE UP TO THIS POINT = 5.84524 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637829 1.822470 -0.344179 2 1 0 2.666220 2.031366 -0.522600 3 6 0 0.460843 2.096166 -0.929491 4 1 0 0.123044 2.607011 -1.799887 5 6 0 1.021874 0.990247 0.778159 6 6 0 -0.372271 1.388517 0.137701 7 1 0 1.169894 1.381207 1.804403 8 1 0 -0.930547 2.093480 0.798065 9 6 0 -1.309900 0.302757 -0.326401 10 8 0 -1.276062 -0.427623 -1.285109 11 8 0 -2.364301 0.286989 0.562212 12 6 0 -3.425873 -0.675650 0.322153 13 1 0 -4.241231 -0.295154 0.946595 14 1 0 -3.694363 -0.693130 -0.739311 15 1 0 -3.082720 -1.660077 0.655719 16 6 0 1.298624 -0.490031 0.743608 17 8 0 1.012863 -1.301821 1.590308 18 8 0 1.914399 -0.827611 -0.435361 19 6 0 1.847127 -2.229618 -0.819703 20 1 0 2.660834 -2.327047 -1.544827 21 1 0 1.988628 -2.882508 0.047919 22 1 0 0.866536 -2.387254 -1.286005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064452 0.000000 3 C 1.342683 2.243535 0.000000 4 H 2.242580 2.903545 1.064265 0.000000 5 C 1.526969 2.340892 2.110421 3.173033 0.000000 6 C 2.112114 3.175166 1.527659 2.341861 1.585069 7 H 2.242784 2.841943 2.913433 3.948341 1.108123 8 H 2.823955 3.832068 2.218202 2.850109 2.242647 9 C 3.316466 4.340058 2.591440 3.087730 2.670180 10 O 3.799872 4.708464 3.084285 3.381050 3.398226 11 O 4.381357 5.433765 3.671475 4.141123 3.465167 12 C 5.685568 6.719757 4.935193 5.279558 4.771332 13 H 6.380734 7.435328 5.598893 5.917146 5.420415 14 H 5.909031 6.922923 5.008201 5.156390 5.232530 15 H 5.950757 6.932928 5.401767 5.874944 4.887423 16 C 2.577983 3.135449 3.192107 4.176484 1.506323 17 O 3.727467 4.278797 4.266196 5.250159 2.431717 18 O 2.666033 2.957464 3.302342 4.107008 2.360898 19 C 4.085260 4.349157 4.543814 5.227447 3.688053 20 H 4.439209 4.476688 4.978294 5.554310 4.368854 21 H 4.734302 4.993073 5.298741 6.085196 4.057844 22 H 4.382204 4.831755 4.515833 5.075386 3.961366 6 7 8 9 10 6 C 0.000000 7 H 2.270731 0.000000 8 H 1.115672 2.435549 0.000000 9 C 1.507784 3.442783 2.148260 0.000000 10 O 2.477820 4.335856 3.288610 1.205704 0.000000 11 O 2.315547 3.902677 2.318337 1.379001 2.259985 12 C 3.690433 5.248695 3.757822 2.419762 2.695644 13 H 4.296267 5.729423 4.085127 3.251264 3.713526 14 H 4.017300 5.868079 4.215140 2.616859 2.493305 15 H 4.112032 5.352906 4.329123 2.821377 2.923999 16 C 2.586108 2.154852 3.412725 2.928793 3.278505 17 O 3.356573 2.696133 3.991561 3.412282 3.777754 18 O 3.235504 3.232601 4.260027 3.418436 3.325823 19 C 4.351236 4.514713 5.387191 4.077143 3.635670 20 H 5.082916 5.214536 6.158588 4.916010 4.378859 21 H 4.880939 4.683463 5.817625 4.600687 4.296699 22 H 4.221141 4.883027 5.258311 3.590804 2.903598 11 12 13 14 15 11 O 0.000000 12 C 1.453010 0.000000 13 H 2.002375 1.095223 0.000000 14 H 2.103250 1.095033 1.816515 0.000000 15 H 2.077484 1.094586 1.813773 1.804218 0.000000 16 C 3.748824 4.746889 5.546996 5.212506 4.535736 17 O 3.871245 4.658614 5.388251 5.287306 4.216112 18 O 4.532633 5.395871 6.331279 5.618601 5.182147 19 C 5.096973 5.614551 6.627976 5.751119 5.177320 20 H 6.043573 6.577289 7.614083 6.611132 6.186732 21 H 5.409085 5.853397 6.805377 6.140806 5.251888 22 H 4.583208 4.892907 5.954046 4.895991 4.460459 16 17 18 19 20 16 C 0.000000 17 O 1.207296 0.000000 18 O 1.372264 2.267372 0.000000 19 C 2.402282 2.713845 1.455290 0.000000 20 H 3.235302 3.687271 2.009076 1.094265 0.000000 21 H 2.585351 2.414468 2.112267 1.095014 1.815830 22 H 2.811670 3.077784 2.062547 1.097200 1.813868 21 22 21 H 0.000000 22 H 1.812104 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2615919 0.7765149 0.6267867 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5857477230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000430 -0.000116 0.000018 Rot= 1.000000 0.000005 -0.000006 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204063424703 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.38D-07 Max=7.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.46D-08 NDo= 69 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 -0.000587929 -0.001121116 -0.001233832 2 1 -0.000070720 -0.000269226 -0.000198414 3 6 -0.000615470 0.001499346 0.000524838 4 1 -0.000058164 0.000256229 0.000159998 5 6 -0.000592349 -0.000483043 -0.000682815 6 6 -0.000505400 0.001177205 0.000394227 7 1 0.000040339 -0.000024145 -0.000082569 8 1 -0.000021840 0.000048363 0.000086937 9 6 0.000079489 0.000838488 0.000030311 10 8 0.001597615 0.000431477 0.000717808 11 8 0.000022062 0.000576269 -0.000128209 12 6 0.000571577 -0.000151443 0.000002148 13 1 0.000031481 -0.000047395 -0.000002374 14 1 0.000048489 -0.000030459 0.000000870 15 1 0.000091772 0.000005583 0.000004113 16 6 -0.000967693 -0.000646033 -0.000128709 17 8 0.000036240 -0.000697456 0.000366719 18 8 -0.001398571 -0.000588990 -0.000276675 19 6 0.001704198 -0.000620488 0.000319944 20 1 0.000184041 0.000052143 0.000083673 21 1 0.000191860 0.000002129 0.000050923 22 1 0.000218972 -0.000207437 -0.000008912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704198 RMS 0.000573674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.009225111 at pt 36 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 = 0.17703 NET REACTION COORDINATE UP TO THIS POINT = 6.02227 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635054 1.816525 -0.350628 2 1 0 2.664300 2.015145 -0.535844 3 6 0 0.456899 2.104204 -0.926680 4 1 0 0.117997 2.624150 -1.791192 5 6 0 1.019101 0.987611 0.774482 6 6 0 -0.374895 1.394640 0.140194 7 1 0 1.173210 1.379800 1.799548 8 1 0 -0.931805 2.096527 0.804378 9 6 0 -1.309520 0.307420 -0.325957 10 8 0 -1.269728 -0.425661 -1.282280 11 8 0 -2.364576 0.289592 0.561530 12 6 0 -3.422765 -0.676688 0.322124 13 1 0 -4.239380 -0.298686 0.946451 14 1 0 -3.691283 -0.695525 -0.739297 15 1 0 -3.076332 -1.659862 0.656053 16 6 0 1.293553 -0.493421 0.742638 17 8 0 1.012727 -1.304540 1.591610 18 8 0 1.908593 -0.830038 -0.436721 19 6 0 1.856824 -2.233361 -0.817576 20 1 0 2.674115 -2.324359 -1.539578 21 1 0 2.001685 -2.882745 0.052100 22 1 0 0.879621 -2.401996 -1.287008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064473 0.000000 3 C 1.342626 2.243503 0.000000 4 H 2.242531 2.903523 1.064227 0.000000 5 C 1.527210 2.340825 2.111115 3.173788 0.000000 6 C 2.111584 3.174706 1.527607 2.341985 1.584682 7 H 2.242160 2.842721 2.910358 3.944020 1.108296 8 H 2.828640 3.838592 2.219261 2.849115 2.244242 9 C 3.308855 4.330314 2.590277 3.090624 2.663851 10 O 3.785913 4.689486 3.083490 3.389118 3.386200 11 O 4.377282 5.428753 3.669919 4.141091 3.461481 12 C 5.678929 6.710770 4.934031 5.281916 4.764944 13 H 6.376952 7.430465 5.597994 5.918142 5.416250 14 H 5.901807 6.912493 5.008094 5.161138 5.226107 15 H 5.941029 6.919620 5.399718 5.877543 4.878084 16 C 2.578314 3.131512 3.199105 4.185867 1.506584 17 O 3.728355 4.274817 4.274374 5.261036 2.433454 18 O 2.662054 2.945502 3.310175 4.119738 2.358402 19 C 4.082744 4.333727 4.559185 5.250416 3.689321 20 H 4.431724 4.454085 4.990377 5.575374 4.366131 21 H 4.730724 4.977355 5.311689 6.105072 4.057951 22 H 4.386731 4.822910 4.540306 5.108466 3.969715 6 7 8 9 10 6 C 0.000000 7 H 2.269428 0.000000 8 H 1.115318 2.436216 0.000000 9 C 1.507603 3.439727 2.149705 0.000000 10 O 2.477429 4.327275 3.290861 1.205631 0.000000 11 O 2.314624 3.903483 2.318798 1.378802 2.260512 12 C 3.689581 5.247372 3.758746 2.419562 2.696793 13 H 4.295538 5.730727 4.086231 3.251226 3.715131 14 H 4.017552 5.866516 4.218199 2.617164 2.496314 15 H 4.110213 5.348433 4.327985 2.820668 2.923047 16 C 2.590643 2.154182 3.415240 2.925616 3.267308 17 O 3.364175 2.697161 3.996023 3.415891 3.773762 18 O 3.239806 3.228788 4.262977 3.415015 3.313641 19 C 4.365808 4.513491 5.399548 4.089375 3.641299 20 H 5.094021 5.208001 6.167741 4.926305 4.384650 21 H 4.894069 4.680730 5.827901 4.613475 4.303484 22 H 4.245605 4.890297 5.281276 3.613432 2.919868 11 12 13 14 15 11 O 0.000000 12 C 1.452850 0.000000 13 H 2.002280 1.095231 0.000000 14 H 2.103035 1.095021 1.816491 0.000000 15 H 2.077474 1.094604 1.813784 1.804193 0.000000 16 C 3.745373 4.738573 5.540109 5.204380 4.523712 17 O 3.874081 4.656113 5.386335 5.285049 4.209741 18 O 4.528802 5.387276 6.324008 5.609657 5.170322 19 C 5.107587 5.621050 6.634641 5.757826 5.180397 20 H 6.052752 6.584277 7.621031 6.619051 6.191122 21 H 5.421021 5.862103 6.813818 6.149807 5.257989 22 H 4.602885 4.906783 5.967950 4.909704 4.469431 16 17 18 19 20 16 C 0.000000 17 O 1.207283 0.000000 18 O 1.372033 2.267566 0.000000 19 C 2.403941 2.716502 1.455007 0.000000 20 H 3.235243 3.688439 2.008809 1.094318 0.000000 21 H 2.585955 2.416373 2.112159 1.094997 1.815873 22 H 2.816641 3.083597 2.062238 1.097147 1.813844 21 22 21 H 0.000000 22 H 1.812003 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605446 0.7773862 0.6266051 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5947317071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000475 -0.000158 0.000057 Rot= 1.000000 0.000014 -0.000004 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204300756273 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.94D-07 Max=4.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.39D-07 Max=7.00D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.93D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.43D-08 NDo= 69 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 -0.000518783 -0.000874585 -0.001079499 2 1 -0.000068458 -0.000213038 -0.000175896 3 6 -0.000554851 0.001239422 0.000507301 4 1 -0.000057561 0.000208307 0.000143429 5 6 -0.000377876 -0.000397227 -0.000589777 6 6 -0.000374336 0.000943545 0.000449694 7 1 0.000051637 -0.000023787 -0.000073343 8 1 -0.000009481 0.000032588 0.000087843 9 6 0.000046665 0.000735103 0.000083278 10 8 0.001303649 0.000491132 0.000621460 11 8 -0.000138413 0.000601146 -0.000181970 12 6 0.000497729 -0.000199128 -0.000010130 13 1 0.000025242 -0.000054521 -0.000003351 14 1 0.000041720 -0.000037364 0.000000381 15 1 0.000090583 0.000005500 0.000004191 16 6 -0.000780603 -0.000542752 -0.000182589 17 8 -0.000082541 -0.000535005 0.000210719 18 8 -0.001255773 -0.000598975 -0.000357855 19 6 0.001600760 -0.000628145 0.000391959 20 1 0.000169257 0.000038195 0.000087873 21 1 0.000178098 0.000008934 0.000060111 22 1 0.000213336 -0.000199345 0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600760 RMS 0.000500723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.010269565 at pt 36 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 = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.19929 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632306 1.811282 -0.357002 2 1 0 2.662036 2.000694 -0.549127 3 6 0 0.452835 2.111780 -0.923620 4 1 0 0.112427 2.640116 -1.782395 5 6 0 1.017191 0.985131 0.770859 6 6 0 -0.377112 1.400199 0.143288 7 1 0 1.177671 1.378232 1.794778 8 1 0 -0.932414 2.098933 0.811558 9 6 0 -1.309307 0.312072 -0.325165 10 8 0 -1.263920 -0.423178 -1.279496 11 8 0 -2.365570 0.292616 0.560573 12 6 0 -3.419710 -0.678109 0.321997 13 1 0 -4.237803 -0.303102 0.946201 14 1 0 -3.688272 -0.698648 -0.739369 15 1 0 -3.069257 -1.659708 0.656430 16 6 0 1.288934 -0.496661 0.741225 17 8 0 1.012083 -1.306912 1.592342 18 8 0 1.902777 -0.832801 -0.438580 19 6 0 1.867155 -2.237650 -0.814714 20 1 0 2.688097 -2.322433 -1.533397 21 1 0 2.015479 -2.882681 0.057604 22 1 0 0.893610 -2.418116 -1.287187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064487 0.000000 3 C 1.342575 2.243469 0.000000 4 H 2.242486 2.903501 1.064194 0.000000 5 C 1.527404 2.340779 2.111657 3.174378 0.000000 6 C 2.111170 3.174343 1.527564 2.342071 1.584364 7 H 2.241513 2.843358 2.907434 3.939957 1.108464 8 H 2.833031 3.844631 2.220343 2.848362 2.245701 9 C 3.301777 4.321246 2.588869 3.092675 2.658358 10 O 3.772523 4.671373 3.082192 3.395734 3.375019 11 O 4.373934 5.424553 3.668186 4.140135 3.459316 12 C 5.672827 6.702423 4.932712 5.283472 4.759615 13 H 6.373942 7.426389 5.597318 5.918807 5.413433 14 H 5.895295 6.902829 5.008116 5.165323 5.220850 15 H 5.931232 6.906491 5.396833 5.878730 4.869016 16 C 2.578877 3.128449 3.205423 4.194305 1.506794 17 O 3.729310 4.271825 4.281388 5.270413 2.434814 18 O 2.659133 2.935539 3.317854 4.131870 2.356243 19 C 4.081484 4.320409 4.574900 5.273337 3.690907 20 H 4.425630 4.433836 5.003047 5.596693 4.363657 21 H 4.727792 4.963216 5.324406 6.124418 4.057743 22 H 4.393032 4.816425 4.565789 5.142100 3.979059 6 7 8 9 10 6 C 0.000000 7 H 2.268315 0.000000 8 H 1.114978 2.436923 0.000000 9 C 1.507466 3.437428 2.151060 0.000000 10 O 2.476983 4.319445 3.292939 1.205570 0.000000 11 O 2.314050 3.905942 2.319420 1.378623 2.260939 12 C 3.688997 5.247241 3.760089 2.419314 2.697628 13 H 4.295444 5.733614 4.088215 3.251292 3.716467 14 H 4.018460 5.866237 4.222154 2.617746 2.499021 15 H 4.107796 5.344279 4.326378 2.819374 2.921653 16 C 2.594478 2.153503 3.417081 2.922685 3.256651 17 O 3.370173 2.697850 3.998809 3.418594 3.769433 18 O 3.243879 3.225265 4.265703 3.411902 3.301954 19 C 4.380462 4.512144 5.411867 4.102517 3.648556 20 H 5.105367 5.201255 6.177006 4.937578 4.392047 21 H 4.906618 4.677080 5.837380 4.626787 4.311780 22 H 4.270893 4.898107 5.304982 3.637617 2.938498 11 12 13 14 15 11 O 0.000000 12 C 1.452734 0.000000 13 H 2.002211 1.095234 0.000000 14 H 2.102854 1.095009 1.816476 0.000000 15 H 2.077483 1.094623 1.813793 1.804181 0.000000 16 C 3.743125 4.730751 5.533923 5.196685 4.511507 17 O 3.877057 4.652951 5.383905 5.282063 4.202110 18 O 4.525887 5.378780 6.317034 5.600741 5.157901 19 C 5.119533 5.628075 6.641823 5.765151 5.183285 20 H 6.063228 6.591783 7.628512 6.627612 6.195294 21 H 5.434066 5.871228 6.822563 6.159378 5.263914 22 H 4.624342 4.921568 5.982701 4.924461 4.478521 16 17 18 19 20 16 C 0.000000 17 O 1.207292 0.000000 18 O 1.371763 2.267765 0.000000 19 C 2.405479 2.718702 1.454767 0.000000 20 H 3.234967 3.689248 2.008571 1.094367 0.000000 21 H 2.586175 2.417700 2.112086 1.094990 1.815923 22 H 2.821831 3.088770 2.061983 1.097082 1.813824 21 22 21 H 0.000000 22 H 1.811870 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2596108 0.7781313 0.6262942 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5951913471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000512 -0.000196 0.000098 Rot= 1.000000 0.000024 -0.000002 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204509697187 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.00D-07 Max=4.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.93D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.41D-08 NDo= 69 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 -0.000458345 -0.000667999 -0.000938346 2 1 -0.000064352 -0.000166038 -0.000154705 3 6 -0.000502688 0.001028453 0.000481573 4 1 -0.000056326 0.000169633 0.000127690 5 6 -0.000218677 -0.000328285 -0.000514350 6 6 -0.000273756 0.000754828 0.000476850 7 1 0.000057713 -0.000023784 -0.000065436 8 1 0.000000015 0.000020544 0.000086092 9 6 0.000014022 0.000648668 0.000124375 10 8 0.001040661 0.000529407 0.000538853 11 8 -0.000255809 0.000601826 -0.000204657 12 6 0.000429459 -0.000224822 -0.000024062 13 1 0.000019850 -0.000058263 -0.000005197 14 1 0.000036667 -0.000040659 -0.000000542 15 1 0.000086596 0.000006174 0.000003398 16 6 -0.000621066 -0.000455129 -0.000228725 17 8 -0.000164641 -0.000412966 0.000072862 18 8 -0.001087288 -0.000606259 -0.000408118 19 6 0.001493811 -0.000626804 0.000455093 20 1 0.000154484 0.000025202 0.000089960 21 1 0.000163731 0.000014820 0.000066738 22 1 0.000205939 -0.000188546 0.000020655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493811 RMS 0.000441058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.011302732 at pt 36 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 = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.37631 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629590 1.806784 -0.363223 2 1 0 2.659479 1.988094 -0.562243 3 6 0 0.448678 2.118908 -0.920369 4 1 0 0.106409 2.654931 -1.773589 5 6 0 1.016049 0.982794 0.767274 6 6 0 -0.378961 1.405204 0.146870 7 1 0 1.183056 1.376466 1.790108 8 1 0 -0.932420 2.100754 0.819441 9 6 0 -1.309304 0.316698 -0.324042 10 8 0 -1.258759 -0.420213 -1.276772 11 8 0 -2.367220 0.295972 0.559446 12 6 0 -3.416769 -0.679823 0.321747 13 1 0 -4.236550 -0.308230 0.945770 14 1 0 -3.685306 -0.702320 -0.739575 15 1 0 -3.061729 -1.659586 0.656793 16 6 0 1.284814 -0.499734 0.739348 17 8 0 1.010992 -1.308982 1.592443 18 8 0 1.897215 -0.835904 -0.440860 19 6 0 1.878006 -2.242449 -0.811080 20 1 0 2.702564 -2.321399 -1.526343 21 1 0 2.029826 -2.882328 0.064430 22 1 0 0.908313 -2.435336 -1.286379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064497 0.000000 3 C 1.342530 2.243436 0.000000 4 H 2.242446 2.903479 1.064168 0.000000 5 C 1.527552 2.340749 2.112061 3.174818 0.000000 6 C 2.110862 3.174070 1.527534 2.342128 1.584104 7 H 2.240849 2.843848 2.904689 3.936188 1.108629 8 H 2.837077 3.850127 2.221419 2.847821 2.247017 9 C 3.295298 4.312950 2.587289 3.093988 2.653662 10 O 3.759873 4.654361 3.080502 3.401032 3.364715 11 O 4.371311 5.421177 3.666364 4.138427 3.458529 12 C 5.667287 6.694775 4.931270 5.284297 4.755278 13 H 6.371683 7.423101 5.596860 5.919166 5.411876 14 H 5.889428 6.893915 5.008177 5.168890 5.216603 15 H 5.921539 6.893753 5.393275 5.878683 4.860314 16 C 2.579643 3.126201 3.211085 4.201833 1.506952 17 O 3.730321 4.269765 4.287289 5.278356 2.435810 18 O 2.657339 2.927583 3.325523 4.143559 2.354507 19 C 4.081491 4.309305 4.590899 5.296159 3.692744 20 H 4.421088 4.416229 5.016326 5.618275 4.361503 21 H 4.725552 4.950777 5.336873 6.143214 4.057203 22 H 4.400913 4.812243 4.591989 5.176025 3.989074 6 7 8 9 10 6 C 0.000000 7 H 2.267367 0.000000 8 H 1.114656 2.437627 0.000000 9 C 1.507362 3.435781 2.152313 0.000000 10 O 2.476479 4.312339 3.294826 1.205524 0.000000 11 O 2.313825 3.909789 2.320234 1.378465 2.261262 12 C 3.688658 5.248123 3.761821 2.418989 2.698086 13 H 4.295939 5.737877 4.091019 3.251419 3.717456 14 H 4.019870 5.866992 4.226835 2.618483 2.501259 15 H 4.104900 5.340432 4.324415 2.817575 2.919833 16 C 2.597685 2.152808 3.418344 2.920069 3.246664 17 O 3.374679 2.698205 4.000085 3.420457 3.764848 18 O 3.247918 3.222084 4.268390 3.409384 3.291158 19 C 4.395104 4.510619 5.424067 4.116477 3.657418 20 H 5.116934 5.194417 6.186376 4.949764 4.401008 21 H 4.918534 4.672506 5.846028 4.640524 4.321530 22 H 4.296630 4.906128 5.329060 3.663005 2.959225 11 12 13 14 15 11 O 0.000000 12 C 1.452664 0.000000 13 H 2.002175 1.095229 0.000000 14 H 2.102711 1.094999 1.816470 0.000000 15 H 2.077505 1.094643 1.813801 1.804176 0.000000 16 C 3.742040 4.723526 5.528539 5.189445 4.499389 17 O 3.880113 4.649256 5.381114 5.278405 4.193498 18 O 4.524065 5.370694 6.310646 5.592103 5.145330 19 C 5.132627 5.635578 6.649475 5.773002 5.186074 20 H 6.074854 6.599730 7.636458 6.636663 6.199286 21 H 5.447994 5.880700 6.831559 6.169407 5.269717 22 H 4.647174 4.937026 5.998057 4.940007 4.487643 16 17 18 19 20 16 C 0.000000 17 O 1.207324 0.000000 18 O 1.371472 2.267932 0.000000 19 C 2.406815 2.720293 1.454579 0.000000 20 H 3.234476 3.689611 2.008372 1.094409 0.000000 21 H 2.585983 2.418318 2.112049 1.094994 1.815978 22 H 2.826991 3.093030 2.061799 1.097005 1.813808 21 22 21 H 0.000000 22 H 1.811705 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2587974 0.7787309 0.6258401 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5855842538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000539 -0.000227 0.000137 Rot= 1.000000 0.000033 0.000002 -0.000069 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204695303560 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.06D-07 Max=4.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.37D-08 NDo= 69 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 -0.000407394 -0.000500853 -0.000813673 2 1 -0.000059340 -0.000128052 -0.000135478 3 6 -0.000457788 0.000862237 0.000451309 4 1 -0.000054399 0.000139399 0.000113568 5 6 -0.000107158 -0.000274980 -0.000455267 6 6 -0.000200010 0.000605766 0.000480339 7 1 0.000059629 -0.000023885 -0.000058785 8 1 0.000006881 0.000011570 0.000082352 9 6 -0.000016649 0.000576237 0.000152815 10 8 0.000811015 0.000548385 0.000467260 11 8 -0.000332922 0.000581722 -0.000202695 12 6 0.000365612 -0.000230343 -0.000037104 13 1 0.000015236 -0.000058733 -0.000007379 14 1 0.000032726 -0.000040798 -0.000001641 15 1 0.000080151 0.000007271 0.000002191 16 6 -0.000488822 -0.000383432 -0.000264733 17 8 -0.000216692 -0.000324238 -0.000042308 18 8 -0.000904410 -0.000608593 -0.000429459 19 6 0.001387694 -0.000616273 0.000504900 20 1 0.000140396 0.000013791 0.000089785 21 1 0.000149501 0.000019539 0.000070497 22 1 0.000196745 -0.000175737 0.000033507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387694 RMS 0.000392141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.012317649 at pt 36 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 = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 6.55335 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626899 1.803013 -0.369249 2 1 0 2.656676 1.977279 -0.575057 3 6 0 0.444450 2.125642 -0.916978 4 1 0 0.100031 2.668723 -1.764826 5 6 0 1.015542 0.980574 0.763700 6 6 0 -0.380505 1.409695 0.150813 7 1 0 1.189116 1.374483 1.785528 8 1 0 -0.931903 2.102058 0.827852 9 6 0 -1.309541 0.321286 -0.322631 10 8 0 -1.254324 -0.416821 -1.274133 11 8 0 -2.369422 0.299550 0.558263 12 6 0 -3.414007 -0.681711 0.321364 13 1 0 -4.235653 -0.313826 0.945111 14 1 0 -3.682380 -0.706313 -0.739945 15 1 0 -3.054030 -1.659457 0.657102 16 6 0 1.281203 -0.502649 0.737018 17 8 0 1.009528 -1.310813 1.591901 18 8 0 1.892159 -0.839335 -0.443450 19 6 0 1.889273 -2.247691 -0.806689 20 1 0 2.717317 -2.321304 -1.518537 21 1 0 2.044566 -2.881717 0.072478 22 1 0 0.923538 -2.453337 -1.284492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064504 0.000000 3 C 1.342491 2.243405 0.000000 4 H 2.242413 2.903460 1.064147 0.000000 5 C 1.527656 2.340729 2.112345 3.175130 0.000000 6 C 2.110647 3.173879 1.527517 2.342165 1.583895 7 H 2.240169 2.844197 2.902121 3.932707 1.108795 8 H 2.840764 3.855077 2.222461 2.847450 2.248195 9 C 3.289432 4.305451 2.585620 3.094718 2.649677 10 O 3.748056 4.638572 3.078557 3.405237 3.355260 11 O 4.369354 5.418565 3.664536 4.136172 3.458898 12 C 5.662290 6.687824 4.929748 5.284511 4.751816 13 H 6.370091 7.420531 5.596584 5.919249 5.411417 14 H 5.884094 6.885672 5.008197 5.171835 5.213157 15 H 5.912122 6.881587 5.389255 5.877668 4.852066 16 C 2.580582 3.124662 3.216173 4.208561 1.507063 17 O 3.731376 4.268531 4.292203 5.285027 2.436475 18 O 2.656665 2.921493 3.333343 4.155024 2.353240 19 C 4.082694 4.300341 4.607137 5.318885 3.694756 20 H 4.418129 4.401323 5.030221 5.640143 4.359707 21 H 4.724009 4.940022 5.349115 6.161517 4.056349 22 H 4.410090 4.810138 4.618618 5.210027 3.999412 6 7 8 9 10 6 C 0.000000 7 H 2.266549 0.000000 8 H 1.114355 2.438285 0.000000 9 C 1.507279 3.434654 2.153455 0.000000 10 O 2.475923 4.305892 3.296520 1.205491 0.000000 11 O 2.313920 3.914697 2.321244 1.378330 2.261483 12 C 3.688523 5.249805 3.763873 2.418576 2.698149 13 H 4.296930 5.743241 4.094510 3.251564 3.718061 14 H 4.021606 5.868492 4.232027 2.619251 2.502922 15 H 4.101678 5.336893 4.322219 2.815397 2.917663 16 C 2.600378 2.152087 3.419149 2.917821 3.237436 17 O 3.377883 2.698251 4.000077 3.421588 3.760106 18 O 3.252120 3.219255 4.271221 3.407715 3.281602 19 C 4.409668 4.508875 5.436089 4.131145 3.667804 20 H 5.128702 5.187590 6.195843 4.962767 4.411431 21 H 4.929840 4.667073 5.853885 4.654608 4.332638 22 H 4.322458 4.914037 5.353155 3.689221 2.981709 11 12 13 14 15 11 O 0.000000 12 C 1.452636 0.000000 13 H 2.002174 1.095218 0.000000 14 H 2.102608 1.094991 1.816472 0.000000 15 H 2.077538 1.094664 1.813809 1.804175 0.000000 16 C 3.741996 4.716972 5.524007 5.182668 4.487632 17 O 3.883166 4.645179 5.378127 5.274175 4.184245 18 O 4.523446 5.363318 6.305105 5.584003 5.133090 19 C 5.146650 5.643542 6.657579 5.781316 5.188926 20 H 6.087437 6.608074 7.644824 6.646091 6.203217 21 H 5.462576 5.890500 6.840812 6.179832 5.275547 22 H 4.670943 4.952951 6.013808 4.956118 4.496786 16 17 18 19 20 16 C 0.000000 17 O 1.207378 0.000000 18 O 1.371178 2.268035 0.000000 19 C 2.407894 2.721199 1.454448 0.000000 20 H 3.233800 3.689506 2.008216 1.094442 0.000000 21 H 2.585402 2.418199 2.112045 1.095007 1.816036 22 H 2.831891 3.096189 2.061694 1.096918 1.813796 21 22 21 H 0.000000 22 H 1.811514 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2581062 0.7791695 0.6252354 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5647247267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000555 -0.000250 0.000173 Rot= 1.000000 0.000042 0.000006 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204861537796 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.11D-07 Max=4.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.41D-07 Max=6.81D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.34D-08 NDo= 69 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 -0.000365899 -0.000369927 -0.000707027 2 1 -0.000054258 -0.000098260 -0.000118576 3 6 -0.000418934 0.000733145 0.000419362 4 1 -0.000051870 0.000116163 0.000101441 5 6 -0.000033609 -0.000234889 -0.000409817 6 6 -0.000148047 0.000489164 0.000466284 7 1 0.000058578 -0.000023881 -0.000053264 8 1 0.000011511 0.000004930 0.000077304 9 6 -0.000043677 0.000514390 0.000169234 10 8 0.000614853 0.000551490 0.000403561 11 8 -0.000375095 0.000545813 -0.000183260 12 6 0.000305211 -0.000218891 -0.000047321 13 1 0.000011250 -0.000056295 -0.000009421 14 1 0.000029332 -0.000038425 -0.000002692 15 1 0.000071801 0.000008425 0.000000979 16 6 -0.000381638 -0.000326402 -0.000289434 17 8 -0.000246727 -0.000261140 -0.000133079 18 8 -0.000718124 -0.000604248 -0.000425986 19 6 0.001285924 -0.000596880 0.000538738 20 1 0.000127380 0.000004384 0.000087501 21 1 0.000136029 0.000022971 0.000071459 22 1 0.000186007 -0.000161638 0.000044011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285924 RMS 0.000351424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.013300975 at pt 36 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 = 0.17707 NET REACTION COORDINATE UP TO THIS POINT = 6.73042 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624210 1.799904 -0.375074 2 1 0 2.653662 1.968074 -0.587511 3 6 0 0.440159 2.132056 -0.913489 4 1 0 0.093366 2.681678 -1.756119 5 6 0 1.015525 0.978434 0.760101 6 6 0 -0.381814 1.413724 0.154995 7 1 0 1.195627 1.372279 1.781008 8 1 0 -0.930962 2.102909 0.836631 9 6 0 -1.310032 0.325822 -0.320990 10 8 0 -1.250651 -0.413066 -1.271608 11 8 0 -2.372049 0.303236 0.557129 12 6 0 -3.411489 -0.683638 0.320860 13 1 0 -4.235130 -0.319610 0.944208 14 1 0 -3.679514 -0.710388 -0.740482 15 1 0 -3.046459 -1.659274 0.657340 16 6 0 1.278081 -0.505426 0.734272 17 8 0 1.007752 -1.312469 1.590743 18 8 0 1.887819 -0.843068 -0.446225 19 6 0 1.900877 -2.253292 -0.801603 20 1 0 2.732206 -2.322112 -1.510134 21 1 0 2.059594 -2.880896 0.081581 22 1 0 0.939124 -2.471806 -1.281504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064510 0.000000 3 C 1.342458 2.243378 0.000000 4 H 2.242386 2.903444 1.064131 0.000000 5 C 1.527721 2.340713 2.112533 3.175340 0.000000 6 C 2.110508 3.173757 1.527514 2.342191 1.583726 7 H 2.239473 2.844420 2.899708 3.929475 1.108964 8 H 2.844108 3.859519 2.223453 2.847205 2.249247 9 C 3.284147 4.298709 2.583932 3.095025 2.646295 10 O 3.737089 4.624011 3.076481 3.408603 3.346591 11 O 4.367963 5.416609 3.662761 4.133567 3.460166 12 C 5.657789 6.681525 4.928179 5.284242 4.749092 13 H 6.369043 7.418565 5.596431 5.919069 5.411857 14 H 5.879164 6.877984 5.008106 5.174191 5.210303 15 H 5.903130 6.870130 5.384997 5.875981 4.844355 16 C 2.581666 3.123705 3.220798 4.214644 1.507131 17 O 3.732468 4.267993 4.296288 5.290633 2.436855 18 O 2.657038 2.917018 3.341469 4.166499 2.352443 19 C 4.084957 4.293304 4.623581 5.341548 3.696867 20 H 4.416676 4.388974 5.044707 5.662322 4.358276 21 H 4.723132 4.930833 5.361196 6.179435 4.055231 22 H 4.420233 4.809761 4.645422 5.243945 4.009756 6 7 8 9 10 6 C 0.000000 7 H 2.265824 0.000000 8 H 1.114077 2.438862 0.000000 9 C 1.507210 3.433919 2.154488 0.000000 10 O 2.475325 4.300023 3.298030 1.205469 0.000000 11 O 2.314288 3.920337 2.322429 1.378217 2.261614 12 C 3.688546 5.252081 3.766150 2.418078 2.697848 13 H 4.298296 5.749421 4.098499 3.251692 3.718291 14 H 4.023500 5.870469 4.237506 2.619951 2.503971 15 H 4.098292 5.333689 4.319895 2.812990 2.915270 16 C 2.602681 2.151333 3.419613 2.915970 3.229020 17 O 3.379999 2.698031 3.999013 3.422111 3.755311 18 O 3.256656 3.216747 4.274345 3.407087 3.273554 19 C 4.424112 4.506887 5.447900 4.146416 3.679602 20 H 5.140646 5.180852 6.205394 4.976476 4.423177 21 H 4.940610 4.660901 5.861044 4.668992 4.345000 22 H 4.348074 4.921561 5.376963 3.715914 3.005598 11 12 13 14 15 11 O 0.000000 12 C 1.452646 0.000000 13 H 2.002208 1.095200 0.000000 14 H 2.102544 1.094988 1.816479 0.000000 15 H 2.077575 1.094683 1.813817 1.804175 0.000000 16 C 3.742827 4.711129 5.520334 5.176355 4.476486 17 O 3.886118 4.640876 5.375090 5.269495 4.174703 18 O 4.524069 5.356912 6.300620 5.576682 5.121635 19 C 5.161384 5.651989 6.666151 5.790082 5.192062 20 H 6.100774 6.616806 7.653599 6.655837 6.207275 21 H 5.477618 5.900673 6.850391 6.190658 5.281631 22 H 4.695242 4.969200 6.029813 4.972636 4.506017 16 17 18 19 20 16 C 0.000000 17 O 1.207451 0.000000 18 O 1.370896 2.268059 0.000000 19 C 2.408698 2.721422 1.454372 0.000000 20 H 3.232984 3.688978 2.008100 1.094468 0.000000 21 H 2.584498 2.417417 2.112068 1.095030 1.816096 22 H 2.836352 3.098156 2.061674 1.096824 1.813787 21 22 21 H 0.000000 22 H 1.811300 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2575377 0.7794349 0.6244800 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5318757225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000561 -0.000263 0.000204 Rot= 1.000000 0.000049 0.000010 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205011358748 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.42D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=4.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.42D-07 Max=6.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=2.29D-08 NDo= 69 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 -0.000332923 -0.000270297 -0.000618121 2 1 -0.000049640 -0.000075445 -0.000104091 3 6 -0.000385030 0.000632215 0.000387472 4 1 -0.000048920 0.000098267 0.000091279 5 6 0.000011937 -0.000205048 -0.000374670 6 6 -0.000112437 0.000397534 0.000440835 7 1 0.000055665 -0.000023632 -0.000048716 8 1 0.000014384 -0.000000046 0.000071534 9 6 -0.000065920 0.000460024 0.000175438 10 8 0.000450324 0.000542597 0.000345190 11 8 -0.000389149 0.000499434 -0.000153034 12 6 0.000247635 -0.000194446 -0.000053660 13 1 0.000007714 -0.000051505 -0.000010991 14 1 0.000026074 -0.000034258 -0.000003542 15 1 0.000062185 0.000009355 0.000000038 16 6 -0.000296084 -0.000281800 -0.000302899 17 8 -0.000262510 -0.000216762 -0.000200438 18 8 -0.000537565 -0.000592238 -0.000402944 19 6 0.001190752 -0.000569380 0.000556017 20 1 0.000115569 -0.000002841 0.000083451 21 1 0.000123731 0.000025157 0.000069992 22 1 0.000174206 -0.000146885 0.000051861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190752 RMS 0.000316812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.014231533 at pt 36 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 = 0.17709 NET REACTION COORDINATE UP TO THIS POINT = 6.90751 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621499 1.797363 -0.380725 2 1 0 2.650454 1.960248 -0.599619 3 6 0 0.435803 2.138218 -0.909936 4 1 0 0.086469 2.693982 -1.747457 5 6 0 1.015869 0.976336 0.756445 6 6 0 -0.382956 1.417341 0.159315 7 1 0 1.202408 1.369869 1.776508 8 1 0 -0.929694 2.103354 0.845654 9 6 0 -1.310777 0.330289 -0.319180 10 8 0 -1.247741 -0.409007 -1.269231 11 8 0 -2.374971 0.306931 0.556131 12 6 0 -3.409282 -0.685471 0.320257 13 1 0 -4.234987 -0.325298 0.943073 14 1 0 -3.676751 -0.714319 -0.741169 15 1 0 -3.039298 -1.658993 0.657508 16 6 0 1.275409 -0.508096 0.731165 17 8 0 1.005705 -1.314007 1.589022 18 8 0 1.884355 -0.847066 -0.449056 19 6 0 1.912776 -2.259160 -0.795909 20 1 0 2.747129 -2.323723 -1.501308 21 1 0 2.074858 -2.879916 0.091529 22 1 0 0.954955 -2.490461 -1.277453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064516 0.000000 3 C 1.342431 2.243356 0.000000 4 H 2.242365 2.903432 1.064119 0.000000 5 C 1.527753 2.340697 2.112645 3.175471 0.000000 6 C 2.110426 3.173689 1.527523 2.342211 1.583591 7 H 2.238759 2.844532 2.897416 3.926439 1.109140 8 H 2.847143 3.863516 2.224387 2.847044 2.250188 9 C 3.279381 4.292641 2.582275 3.095047 2.643413 10 O 3.726936 4.610605 3.074373 3.411357 3.338633 11 O 4.367019 5.415174 3.661068 4.130765 3.462084 12 C 5.653724 6.675807 4.926589 5.283599 4.746981 13 H 6.368403 7.417069 5.596323 5.918614 5.413000 14 H 5.874514 6.870725 5.007849 5.175998 5.207864 15 H 5.894688 6.859486 5.380707 5.873897 4.837264 16 C 2.582870 3.123213 3.225078 4.220243 1.507162 17 O 3.733594 4.268031 4.299701 5.295381 2.436998 18 O 2.658338 2.913861 3.350019 4.178188 2.352083 19 C 4.088104 4.287902 4.640192 5.364183 3.699011 20 H 4.416571 4.378904 5.059730 5.684810 4.357190 21 H 4.722869 4.923026 5.373183 6.197087 4.053918 22 H 4.431008 4.810716 4.672179 5.277653 4.019843 6 7 8 9 10 6 C 0.000000 7 H 2.265159 0.000000 8 H 1.113822 2.439334 0.000000 9 C 1.507147 3.433473 2.155417 0.000000 10 O 2.474701 4.294666 3.299372 1.205458 0.000000 11 O 2.314865 3.926423 2.323744 1.378123 2.261672 12 C 3.688682 5.254786 3.768546 2.417513 2.697251 13 H 4.299908 5.756168 4.102779 3.251781 3.718189 14 H 4.025411 5.872711 4.243066 2.620517 2.504427 15 H 4.094896 5.330875 4.317531 2.810506 2.912809 16 C 2.604706 2.150540 3.419833 2.914528 3.221442 17 O 3.381228 2.697597 3.997089 3.422139 3.750554 18 O 3.261648 3.214496 4.277865 3.407624 3.267202 19 C 4.438412 4.504643 5.459478 4.162188 3.692691 20 H 5.152733 5.174250 6.215004 4.990773 4.436100 21 H 4.950945 4.654137 5.867624 4.683655 4.358523 22 H 4.373240 4.928495 5.400243 3.742788 3.030576 11 12 13 14 15 11 O 0.000000 12 C 1.452686 0.000000 13 H 2.002273 1.095177 0.000000 14 H 2.102515 1.094987 1.816490 0.000000 15 H 2.077610 1.094702 1.813825 1.804176 0.000000 16 C 3.744353 4.706022 5.517498 5.170511 4.466171 17 O 3.888866 4.636479 5.372118 5.264486 4.165187 18 O 4.525922 5.351687 6.297349 5.570354 5.111366 19 C 5.176641 5.660974 6.675243 5.799340 5.195734 20 H 6.114680 6.625962 7.662809 6.665901 6.211690 21 H 5.492980 5.911320 6.860418 6.201951 5.288249 22 H 4.719729 4.985703 6.046004 4.989487 4.515470 16 17 18 19 20 16 C 0.000000 17 O 1.207539 0.000000 18 O 1.370634 2.268000 0.000000 19 C 2.409236 2.721027 1.454347 0.000000 20 H 3.232089 3.688119 2.008016 1.094487 0.000000 21 H 2.583367 2.416122 2.112109 1.095059 1.816158 22 H 2.840248 3.098919 2.061740 1.096725 1.813781 21 22 21 H 0.000000 22 H 1.811068 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570950 0.7795173 0.6235791 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4867482829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000558 -0.000266 0.000230 Rot= 1.000000 0.000055 0.000014 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205146955674 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.46D-05 Max=8.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.21D-07 Max=4.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.42D-07 Max=6.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=2.25D-08 NDo= 69 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 -0.000306893 -0.000196498 -0.000545286 2 1 -0.000045700 -0.000058272 -0.000091885 3 6 -0.000355087 0.000551044 0.000356388 4 1 -0.000045746 0.000084164 0.000082777 5 6 0.000038230 -0.000182610 -0.000346617 6 6 -0.000088251 0.000324343 0.000409143 7 1 0.000051772 -0.000023073 -0.000044966 8 1 0.000015975 -0.000003873 0.000065469 9 6 -0.000082952 0.000410790 0.000173822 10 8 0.000314283 0.000525269 0.000290694 11 8 -0.000382239 0.000447463 -0.000117399 12 6 0.000192721 -0.000161177 -0.000055947 13 1 0.000004488 -0.000045010 -0.000011930 14 1 0.000022726 -0.000028970 -0.000004109 15 1 0.000051923 0.000009912 -0.000000515 16 6 -0.000228340 -0.000247039 -0.000306192 17 8 -0.000270407 -0.000185629 -0.000247327 18 8 -0.000369378 -0.000572273 -0.000365783 19 6 0.001103240 -0.000534881 0.000557882 20 1 0.000104952 -0.000007936 0.000078064 21 1 0.000112798 0.000026253 0.000066619 22 1 0.000161887 -0.000131997 0.000057096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103240 RMS 0.000286819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.015089248 at pt 36 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 = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.08461 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618739 1.795284 -0.386245 2 1 0 2.647061 1.953558 -0.611438 3 6 0 0.431374 2.144171 -0.906346 4 1 0 0.079373 2.705775 -1.738830 5 6 0 1.016471 0.974248 0.752707 6 6 0 -0.383982 1.420584 0.163700 7 1 0 1.209336 1.367281 1.771985 8 1 0 -0.928182 2.103423 0.854826 9 6 0 -1.311763 0.334662 -0.317255 10 8 0 -1.245575 -0.404694 -1.267040 11 8 0 -2.378069 0.310551 0.555338 12 6 0 -3.407449 -0.687084 0.319591 13 1 0 -4.235228 -0.330621 0.941738 14 1 0 -3.674153 -0.717905 -0.741975 15 1 0 -3.032803 -1.658570 0.657623 16 6 0 1.273144 -0.510689 0.727762 17 8 0 1.003400 -1.315478 1.586799 18 8 0 1.881883 -0.851279 -0.451827 19 6 0 1.924951 -2.265195 -0.789713 20 1 0 2.762031 -2.325995 -1.492230 21 1 0 2.090356 -2.878820 0.102102 22 1 0 0.970953 -2.509058 -1.272416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064523 0.000000 3 C 1.342409 2.243339 0.000000 4 H 2.242348 2.903423 1.064111 0.000000 5 C 1.527756 2.340677 2.112703 3.175546 0.000000 6 C 2.110386 3.173661 1.527542 2.342228 1.583481 7 H 2.238025 2.844553 2.895210 3.923545 1.109324 8 H 2.849915 3.867138 2.225260 2.846936 2.251031 9 C 3.275060 4.287151 2.580674 3.094885 2.640940 10 O 3.717526 4.598237 3.072291 3.413663 3.331323 11 O 4.366404 5.414127 3.659461 4.127872 3.464441 12 C 5.650037 6.670600 4.924986 5.282662 4.745385 13 H 6.368041 7.415911 5.596177 5.917849 5.414680 14 H 5.870040 6.863782 5.007380 5.177284 5.205710 15 H 5.886901 6.849733 5.376557 5.871638 4.830879 16 C 2.584175 3.123079 3.229113 4.225495 1.507164 17 O 3.734754 4.268544 4.302576 5.299444 2.436950 18 O 2.660421 2.911715 3.359060 4.190233 2.352104 19 C 4.091948 4.283819 4.656917 5.386792 3.701134 20 H 4.417607 4.370765 5.075195 5.707554 4.356412 21 H 4.723150 4.916395 5.385129 6.214562 4.052487 22 H 4.442103 4.812606 4.698690 5.311020 4.029469 6 7 8 9 10 6 C 0.000000 7 H 2.264528 0.000000 8 H 1.113588 2.439686 0.000000 9 C 1.507090 3.433244 2.156252 0.000000 10 O 2.474065 4.289774 3.300561 1.205454 0.000000 11 O 2.315585 3.932732 2.325135 1.378045 2.261676 12 C 3.688891 5.257810 3.770964 2.416906 2.696449 13 H 4.301646 5.763285 4.107150 3.251817 3.717823 14 H 4.027233 5.875072 4.248532 2.620911 2.504353 15 H 4.091625 5.328538 4.315195 2.808084 2.910449 16 C 2.606540 2.149709 3.419878 2.913490 3.214719 17 O 3.381727 2.697017 3.994456 3.421749 3.745906 18 O 3.267167 3.212425 4.281831 3.409391 3.262669 19 C 4.452542 4.502143 5.470804 4.178372 3.706958 20 H 5.164916 5.167809 6.224636 5.005543 4.450058 21 H 4.960949 4.646943 5.873747 4.698589 4.373132 22 H 4.397768 4.934695 5.422809 3.769598 3.056366 11 12 13 14 15 11 O 0.000000 12 C 1.452748 0.000000 13 H 2.002360 1.095149 0.000000 14 H 2.102517 1.094990 1.816504 0.000000 15 H 2.077637 1.094719 1.813834 1.804177 0.000000 16 C 3.746401 4.701666 5.515467 5.165154 4.456874 17 O 3.891300 4.632093 5.369290 5.259258 4.155961 18 O 4.528954 5.347811 6.295408 5.565206 5.102621 19 C 5.192265 5.670580 6.684931 5.809161 5.200202 20 H 6.128992 6.635601 7.672506 6.676324 6.216706 21 H 5.508569 5.922572 6.871049 6.213822 5.295694 22 H 4.744137 5.002447 6.062375 5.006657 4.525312 16 17 18 19 20 16 C 0.000000 17 O 1.207639 0.000000 18 O 1.370400 2.267865 0.000000 19 C 2.409538 2.720116 1.454366 0.000000 20 H 3.231174 3.687051 2.007955 1.094500 0.000000 21 H 2.582117 2.414506 2.112160 1.095093 1.816220 22 H 2.843503 3.098516 2.061890 1.096623 1.813778 21 22 21 H 0.000000 22 H 1.810825 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2567871 0.7794082 0.6225420 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4294677623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000550 -0.000262 0.000249 Rot= 1.000000 0.000060 0.000017 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205270004030 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.50D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=4.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=6.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.20D-08 NDo= 69 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 -0.000285942 -0.000143309 -0.000486047 2 1 -0.000042434 -0.000045502 -0.000081677 3 6 -0.000328191 0.000482867 0.000326229 4 1 -0.000042509 0.000072622 0.000075522 5 6 0.000052081 -0.000165188 -0.000323004 6 6 -0.000071573 0.000264560 0.000374930 7 1 0.000047508 -0.000022198 -0.000041835 8 1 0.000016686 -0.000006881 0.000059390 9 6 -0.000094911 0.000365241 0.000166857 10 8 0.000202994 0.000502354 0.000239823 11 8 -0.000361004 0.000393879 -0.000080230 12 6 0.000140736 -0.000122939 -0.000054645 13 1 0.000001485 -0.000037477 -0.000012227 14 1 0.000019231 -0.000023139 -0.000004381 15 1 0.000041562 0.000010072 -0.000000687 16 6 -0.000174903 -0.000219696 -0.000301033 17 8 -0.000274912 -0.000163765 -0.000277720 18 8 -0.000217725 -0.000544682 -0.000319535 19 6 0.001023589 -0.000494782 0.000546611 20 1 0.000095451 -0.000011117 0.000071770 21 1 0.000103252 0.000026472 0.000061918 22 1 0.000149529 -0.000117391 0.000059972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023589 RMS 0.000260501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.015857398 at pt 71 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 = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.26172 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615910 1.793561 -0.391684 2 1 0 2.643488 1.947778 -0.623042 3 6 0 0.426866 2.149927 -0.902752 4 1 0 0.072101 2.717137 -1.730239 5 6 0 1.017253 0.972146 0.748875 6 6 0 -0.384932 1.423476 0.168095 7 1 0 1.216327 1.364555 1.767408 8 1 0 -0.926491 2.103135 0.864068 9 6 0 -1.312973 0.338914 -0.315259 10 8 0 -1.244127 -0.400171 -1.265069 11 8 0 -2.381241 0.314031 0.554802 12 6 0 -3.406048 -0.688372 0.318897 13 1 0 -4.235858 -0.335346 0.940247 14 1 0 -3.671793 -0.720979 -0.742862 15 1 0 -3.027195 -1.657969 0.657710 16 6 0 1.271240 -0.513233 0.724132 17 8 0 1.000826 -1.316926 1.584132 18 8 0 1.880483 -0.855647 -0.454432 19 6 0 1.937401 -2.271294 -0.783126 20 1 0 2.776883 -2.328760 -1.483065 21 1 0 2.106111 -2.877640 0.113081 22 1 0 0.987069 -2.527381 -1.266498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064531 0.000000 3 C 1.342390 2.243327 0.000000 4 H 2.242335 2.903418 1.064105 0.000000 5 C 1.527739 2.340652 2.112722 3.175580 0.000000 6 C 2.110375 3.173660 1.527567 2.342245 1.583391 7 H 2.237273 2.844501 2.893063 3.920748 1.109515 8 H 2.852464 3.870450 2.226077 2.846860 2.251788 9 C 3.271114 4.282144 2.579138 3.094598 2.638810 10 O 3.708783 4.586787 3.070259 3.415619 3.324615 11 O 4.366011 5.413349 3.657928 4.124950 3.467065 12 C 5.646678 6.665840 4.923373 5.281474 4.744238 13 H 6.367847 7.414980 5.595911 5.916727 5.416765 14 H 5.865666 6.857069 5.006662 5.178059 5.203759 15 H 5.879857 6.840935 5.372677 5.869369 4.825286 16 C 2.585564 3.123222 3.232977 4.230504 1.507141 17 O 3.735948 4.269455 4.305008 5.302948 2.436756 18 O 2.663127 2.910292 3.368601 4.202704 2.352434 19 C 4.096295 4.280742 4.673673 5.409327 3.703188 20 H 4.419559 4.364196 5.090971 5.730447 4.355897 21 H 4.723898 4.910734 5.397056 6.231899 4.051013 22 H 4.453233 4.815061 4.724760 5.343894 4.038482 6 7 8 9 10 6 C 0.000000 7 H 2.263914 0.000000 8 H 1.113374 2.439917 0.000000 9 C 1.507038 3.433191 2.157001 0.000000 10 O 2.473431 4.285325 3.301615 1.205457 0.000000 11 O 2.316389 3.939100 2.326550 1.377977 2.261646 12 C 3.689144 5.261088 3.773317 2.416286 2.695536 13 H 4.303406 5.770631 4.111435 3.251797 3.717268 14 H 4.028893 5.877467 4.253766 2.621116 2.503833 15 H 4.088592 5.326778 4.312940 2.805846 2.908345 16 C 2.608241 2.148843 3.419794 2.912841 3.208858 17 O 3.381611 2.696363 3.991224 3.420989 3.741417 18 O 3.273232 3.210448 4.286251 3.412405 3.260027 19 C 4.466472 4.499396 5.481857 4.194880 3.722296 20 H 5.177130 5.161539 6.234237 5.020675 4.464918 21 H 4.970706 4.639476 5.879523 4.713792 4.388763 22 H 4.421506 4.940072 5.444512 3.796142 3.082735 11 12 13 14 15 11 O 0.000000 12 C 1.452822 0.000000 13 H 2.002465 1.095120 0.000000 14 H 2.102546 1.094996 1.816518 0.000000 15 H 2.077651 1.094734 1.813843 1.804178 0.000000 16 C 3.748821 4.698075 5.514207 5.160311 4.448751 17 O 3.893318 4.627790 5.366652 5.253896 4.147231 18 O 4.533099 5.345412 6.294877 5.561393 5.095673 19 C 5.208130 5.680893 6.695299 5.819635 5.205707 20 H 6.143573 6.645794 7.682752 6.687173 6.222556 21 H 5.524329 5.934573 6.882444 6.226395 5.304248 22 H 4.768256 5.019453 6.078956 5.024169 4.535721 16 17 18 19 20 16 C 0.000000 17 O 1.207745 0.000000 18 O 1.370196 2.267668 0.000000 19 C 2.409642 2.718805 1.454419 0.000000 20 H 3.230297 3.685904 2.007904 1.094508 0.000000 21 H 2.580856 2.412774 2.112211 1.095128 1.816284 22 H 2.846077 3.097012 2.062119 1.096522 1.813777 21 22 21 H 0.000000 22 H 1.810573 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2566292 0.7791005 0.6213811 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3605439653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000536 -0.000250 0.000262 Rot= 1.000000 0.000063 0.000019 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205381872955 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.53D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.29D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.15D-08 NDo= 69 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 -0.000268307 -0.000106154 -0.000437670 2 1 -0.000039708 -0.000036083 -0.000073117 3 6 -0.000303493 0.000422933 0.000296821 4 1 -0.000039301 0.000062762 0.000069103 5 6 0.000058300 -0.000151028 -0.000301882 6 6 -0.000059570 0.000214721 0.000340549 7 1 0.000043251 -0.000021048 -0.000039150 8 1 0.000016824 -0.000009245 0.000053465 9 6 -0.000102425 0.000322733 0.000156846 10 8 0.000112733 0.000475826 0.000193146 11 8 -0.000331099 0.000341709 -0.000044132 12 6 0.000092288 -0.000083013 -0.000050554 13 1 -0.000001313 -0.000029519 -0.000011967 14 1 0.000015649 -0.000017215 -0.000004391 15 1 0.000031551 0.000009893 -0.000000562 16 6 -0.000132891 -0.000197833 -0.000289332 17 8 -0.000278730 -0.000148359 -0.000295897 18 8 -0.000084746 -0.000510307 -0.000268548 19 6 0.000951500 -0.000450713 0.000525028 20 1 0.000086984 -0.000012701 0.000064964 21 1 0.000095009 0.000026035 0.000056430 22 1 0.000137496 -0.000103394 0.000060849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951500 RMS 0.000237309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.016520934 at pt 71 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 = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.43884 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613003 1.792097 -0.397082 2 1 0 2.639745 1.942707 -0.634494 3 6 0 0.422280 2.155470 -0.899187 4 1 0 0.064678 2.728082 -1.721712 5 6 0 1.018164 0.970018 0.744951 6 6 0 -0.385828 1.426029 0.172459 7 1 0 1.223329 1.361735 1.762756 8 1 0 -0.924669 2.102507 0.873312 9 6 0 -1.314383 0.343014 -0.313225 10 8 0 -1.243363 -0.395481 -1.263343 11 8 0 -2.384402 0.317324 0.554562 12 6 0 -3.405131 -0.689245 0.318214 13 1 0 -4.236880 -0.339277 0.938649 14 1 0 -3.669741 -0.723402 -0.743788 15 1 0 -3.022651 -1.657165 0.657793 16 6 0 1.269657 -0.515744 0.720341 17 8 0 0.997957 -1.318389 1.581069 18 8 0 1.880201 -0.860100 -0.456781 19 6 0 1.950130 -2.277352 -0.776259 20 1 0 2.791673 -2.331841 -1.473968 21 1 0 2.122157 -2.876398 0.124260 22 1 0 1.003268 -2.545242 -1.259816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064541 0.000000 3 C 1.342375 2.243319 0.000000 4 H 2.242326 2.903417 1.064101 0.000000 5 C 1.527706 2.340623 2.112715 3.175586 0.000000 6 C 2.110381 3.173676 1.527596 2.342260 1.583314 7 H 2.236505 2.844393 2.890957 3.918022 1.109713 8 H 2.854827 3.873508 2.226843 2.846805 2.252467 9 C 3.267485 4.277541 2.577663 3.094219 2.636976 10 O 3.700640 4.576145 3.068278 3.417267 3.318484 11 O 4.365756 5.412742 3.656451 4.122034 3.469828 12 C 5.643614 6.661482 4.921742 5.280056 4.743500 13 H 6.367736 7.414189 5.595460 5.915201 5.419156 14 H 5.861342 6.850526 5.005666 5.178316 5.201968 15 H 5.873624 6.833140 5.369164 5.867199 4.820567 16 C 2.587015 3.123571 3.236712 4.235328 1.507097 17 O 3.737176 4.270706 4.307061 5.305968 2.436454 18 O 2.666291 2.909332 3.378597 4.215593 2.352998 19 C 4.100957 4.278383 4.690347 5.431683 3.705139 20 H 4.422195 4.358848 5.106893 5.753321 4.355595 21 H 4.725027 4.905851 5.408948 6.249082 4.049564 22 H 4.464146 4.817756 4.750189 5.376081 4.046772 6 7 8 9 10 6 C 0.000000 7 H 2.263308 0.000000 8 H 1.113179 2.440031 0.000000 9 C 1.506992 3.433289 2.157675 0.000000 10 O 2.472810 4.281314 3.302545 1.205463 0.000000 11 O 2.317224 3.945409 2.327939 1.377917 2.261600 12 C 3.689420 5.264586 3.775540 2.415679 2.694598 13 H 4.305108 5.778103 4.115497 3.251722 3.716593 14 H 4.030341 5.879855 4.258662 2.621134 2.502954 15 H 4.085886 5.325697 4.310813 2.803885 2.906626 16 C 2.609843 2.147953 3.419606 2.912556 3.203862 17 O 3.380957 2.695713 3.987473 3.419872 3.737105 18 O 3.279819 3.208485 4.291094 3.416644 3.259305 19 C 4.480156 4.496420 5.492607 4.211623 3.738595 20 H 5.189298 5.155442 6.243746 5.036057 4.480555 21 H 4.980279 4.631882 5.885042 4.729250 4.405351 22 H 4.444321 4.944577 5.465231 3.822246 3.109475 11 12 13 14 15 11 O 0.000000 12 C 1.452904 0.000000 13 H 2.002579 1.095090 0.000000 14 H 2.102599 1.095004 1.816533 0.000000 15 H 2.077649 1.094748 1.813852 1.804181 0.000000 16 C 3.751484 4.695258 5.513687 5.156011 4.441921 17 O 3.894820 4.623614 5.364222 5.248464 4.139142 18 O 4.538279 5.344581 6.295805 5.559039 5.090731 19 C 5.224136 5.691992 6.706425 5.830847 5.212455 20 H 6.158308 6.656607 7.693606 6.698515 6.229442 21 H 5.540224 5.947450 6.894748 6.239790 5.314154 22 H 4.791926 5.036753 6.095791 5.042063 4.546859 16 17 18 19 20 16 C 0.000000 17 O 1.207855 0.000000 18 O 1.370022 2.267425 0.000000 19 C 2.409589 2.717212 1.454497 0.000000 20 H 3.229510 3.684800 2.007853 1.094514 0.000000 21 H 2.579681 2.411122 2.112252 1.095163 1.816349 22 H 2.847955 3.094483 2.062422 1.096422 1.813779 21 22 21 H 0.000000 22 H 1.810316 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2566424 0.7785895 0.6201105 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2808549551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000519 -0.000233 0.000270 Rot= 1.000000 0.000065 0.000020 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205483764410 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.32D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.08D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=2.10D-08 NDo= 69 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 -0.000252483 -0.000081204 -0.000397520 2 1 -0.000037353 -0.000029172 -0.000065848 3 6 -0.000280283 0.000368353 0.000267977 4 1 -0.000036177 0.000054040 0.000063176 5 6 0.000060006 -0.000138955 -0.000281986 6 6 -0.000050388 0.000172618 0.000307314 7 1 0.000039194 -0.000019696 -0.000036755 8 1 0.000016596 -0.000011032 0.000047793 9 6 -0.000106273 0.000283087 0.000145458 10 8 0.000040132 0.000447023 0.000151779 11 8 -0.000297110 0.000293144 -0.000010694 12 6 0.000048113 -0.000044004 -0.000044532 13 1 -0.000003870 -0.000021659 -0.000011283 14 1 0.000012100 -0.000011534 -0.000004187 15 1 0.000022244 0.000009492 -0.000000252 16 6 -0.000100030 -0.000179959 -0.000273157 17 8 -0.000283180 -0.000137577 -0.000305754 18 8 0.000028867 -0.000470419 -0.000216315 19 6 0.000886471 -0.000404372 0.000496049 20 1 0.000079464 -0.000013039 0.000057999 21 1 0.000087921 0.000025134 0.000050624 22 1 0.000126038 -0.000090268 0.000060114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886471 RMS 0.000216930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.017055004 at pt 71 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 = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.61595 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610023 1.790802 -0.402468 2 1 0 2.635850 1.938177 -0.645835 3 6 0 0.417632 2.160757 -0.895695 4 1 0 0.057141 2.738566 -1.713305 5 6 0 1.019163 0.967859 0.740950 6 6 0 -0.386681 1.428248 0.176759 7 1 0 1.230300 1.358868 1.758026 8 1 0 -0.922750 2.101564 0.882483 9 6 0 -1.315970 0.346930 -0.311173 10 8 0 -1.243253 -0.390669 -1.261871 11 8 0 -2.387489 0.320399 0.554644 12 6 0 -3.404737 -0.689638 0.317575 13 1 0 -4.238293 -0.342270 0.936994 14 1 0 -3.668064 -0.725075 -0.744714 15 1 0 -3.019297 -1.656137 0.657893 16 6 0 1.268354 -0.518232 0.716453 17 8 0 0.994755 -1.319898 1.577645 18 8 0 1.881056 -0.864556 -0.458802 19 6 0 1.963140 -2.283266 -0.769221 20 1 0 2.806393 -2.335063 -1.465073 21 1 0 2.138519 -2.875098 0.135450 22 1 0 1.019523 -2.562469 -1.252503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064551 0.000000 3 C 1.342362 2.243315 0.000000 4 H 2.242318 2.903421 1.064097 0.000000 5 C 1.527664 2.340591 2.112689 3.175573 0.000000 6 C 2.110397 3.173701 1.527627 2.342275 1.583246 7 H 2.235730 2.844243 2.888891 3.915355 1.109914 8 H 2.857028 3.876350 2.227565 2.846766 2.253075 9 C 3.264129 4.273283 2.576240 3.093758 2.635406 10 O 3.693044 4.566231 3.066333 3.418616 3.312917 11 O 4.365575 5.412235 3.655011 4.119143 3.472635 12 C 5.640821 6.657497 4.920090 5.278415 4.743146 13 H 6.367648 7.413476 5.594777 5.913238 5.421781 14 H 5.857045 6.844123 5.004372 5.178044 5.200320 15 H 5.868250 6.826381 5.366078 5.865191 4.816784 16 C 2.588506 3.124071 3.240329 4.239988 1.507038 17 O 3.738430 4.272249 4.308764 5.308541 2.436080 18 O 2.669749 2.908609 3.388953 4.228822 2.353722 19 C 4.105756 4.276487 4.706797 5.453708 3.706956 20 H 4.425290 4.354401 5.122770 5.775961 4.355459 21 H 4.726446 4.901567 5.420752 6.266040 4.048198 22 H 4.474620 4.820412 4.774773 5.407356 4.054266 6 7 8 9 10 6 C 0.000000 7 H 2.262708 0.000000 8 H 1.113001 2.440040 0.000000 9 C 1.506952 3.433525 2.158281 0.000000 10 O 2.472212 4.277747 3.303362 1.205473 0.000000 11 O 2.318051 3.951574 2.329267 1.377859 2.261553 12 C 3.689706 5.268286 3.777590 2.415107 2.693705 13 H 4.306693 5.785626 4.119238 3.251597 3.715859 14 H 4.031549 5.882219 4.263146 2.620973 2.501797 15 H 4.083576 5.325375 4.308859 2.802264 2.905380 16 C 2.611359 2.147051 3.419332 2.912602 3.199719 17 O 3.379816 2.695145 3.983275 3.418391 3.732961 18 O 3.286871 3.206466 4.296305 3.422056 3.260490 19 C 4.493537 4.493236 5.503019 4.228511 3.755740 20 H 5.201331 5.149520 6.253094 5.051579 4.496843 21 H 4.989703 4.624293 5.890382 4.744938 4.422813 22 H 4.466098 4.948191 5.484870 3.847757 3.136393 11 12 13 14 15 11 O 0.000000 12 C 1.452987 0.000000 13 H 2.002697 1.095061 0.000000 14 H 2.102670 1.095014 1.816547 0.000000 15 H 2.077628 1.094761 1.813862 1.804185 0.000000 16 C 3.754287 4.693214 5.513869 5.152282 4.436463 17 O 3.895726 4.619582 5.361994 5.243000 4.131781 18 O 4.544410 5.345368 6.298210 5.558231 5.087933 19 C 5.240197 5.703936 6.718363 5.842861 5.220596 20 H 6.173099 6.668088 7.705112 6.710408 6.237515 21 H 5.556229 5.961300 6.908070 6.254095 5.325587 22 H 4.815023 5.054377 6.112922 5.060370 4.558851 16 17 18 19 20 16 C 0.000000 17 O 1.207964 0.000000 18 O 1.369879 2.267153 0.000000 19 C 2.409419 2.715442 1.454592 0.000000 20 H 3.228853 3.683847 2.007790 1.094518 0.000000 21 H 2.578676 2.409724 2.112275 1.095195 1.816416 22 H 2.849142 3.091009 2.062792 1.096326 1.813782 21 22 21 H 0.000000 22 H 1.810056 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568508 0.7778745 0.6187460 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1916297538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000500 -0.000210 0.000273 Rot= 1.000000 0.000067 0.000021 -0.000067 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205576790307 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=4.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.05D-08 NDo= 69 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 -0.000237332 -0.000065315 -0.000363301 2 1 -0.000035201 -0.000024118 -0.000059554 3 6 -0.000258071 0.000317727 0.000239626 4 1 -0.000033161 0.000046181 0.000057494 5 6 0.000059073 -0.000128290 -0.000262612 6 6 -0.000042935 0.000136926 0.000275841 7 1 0.000035412 -0.000018230 -0.000034522 8 1 0.000016129 -0.000012258 0.000042441 9 6 -0.000107349 0.000246464 0.000133946 10 8 -0.000017643 0.000416712 0.000116764 11 8 -0.000262496 0.000249644 0.000019067 12 6 0.000008939 -0.000007804 -0.000037293 13 1 -0.000006116 -0.000014305 -0.000010308 14 1 0.000008719 -0.000006327 -0.000003817 15 1 0.000013896 0.000009007 0.000000137 16 6 -0.000074584 -0.000165088 -0.000254380 17 8 -0.000288607 -0.000130136 -0.000310581 18 8 0.000123422 -0.000426614 -0.000165508 19 6 0.000827943 -0.000357434 0.000462378 20 1 0.000072815 -0.000012466 0.000051174 21 1 0.000081827 0.000023931 0.000044868 22 1 0.000115321 -0.000078206 0.000058142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827943 RMS 0.000199156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 23 Maximum DWI gradient std dev = 0.017426367 at pt 71 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 = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.79306 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606984 1.789601 -0.407853 2 1 0 2.631833 1.934050 -0.657073 3 6 0 0.412951 2.165732 -0.892324 4 1 0 0.049547 2.748513 -1.705097 5 6 0 1.020222 0.965672 0.736902 6 6 0 -0.387496 1.430140 0.180959 7 1 0 1.237200 1.355995 1.753231 8 1 0 -0.920758 2.100342 0.891500 9 6 0 -1.317712 0.350632 -0.309114 10 8 0 -1.243758 -0.385791 -1.260643 11 8 0 -2.390458 0.323245 0.555063 12 6 0 -3.404888 -0.689507 0.317012 13 1 0 -4.240089 -0.344233 0.935335 14 1 0 -3.666815 -0.725932 -0.745601 15 1 0 -3.017203 -1.654875 0.658028 16 6 0 1.267291 -0.520702 0.712522 17 8 0 0.991182 -1.321485 1.573882 18 8 0 1.883037 -0.868932 -0.460442 19 6 0 1.976423 -2.288935 -0.762116 20 1 0 2.821040 -2.338260 -1.456498 21 1 0 2.155209 -2.873740 0.146483 22 1 0 1.035809 -2.578914 -1.244699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064562 0.000000 3 C 1.342350 2.243314 0.000000 4 H 2.242313 2.903431 1.064094 0.000000 5 C 1.527616 2.340558 2.112652 3.175546 0.000000 6 C 2.110417 3.173731 1.527660 2.342289 1.583184 7 H 2.234958 2.844066 2.886870 3.912756 1.110115 8 H 2.859083 3.878999 2.228246 2.846740 2.253614 9 C 3.261016 4.269332 2.574862 3.093218 2.634076 10 O 3.685962 4.556991 3.064410 3.419654 3.307906 11 O 4.365426 5.411781 3.653599 4.116293 3.475415 12 C 5.638286 6.653863 4.918412 5.276555 4.743155 13 H 6.367548 7.412803 5.593840 5.910832 5.424583 14 H 5.852772 6.837859 5.002773 5.177233 5.198812 15 H 5.863755 6.820666 5.363449 5.863373 4.813968 16 C 2.590006 3.124671 3.243818 4.244473 1.506965 17 O 3.739698 4.274038 4.310128 5.310675 2.435665 18 O 2.673344 2.907932 3.399538 4.242259 2.354539 19 C 4.110529 4.274833 4.722866 5.475212 3.708617 20 H 4.428637 4.350576 5.138397 5.798123 4.355446 21 H 4.728063 4.897725 5.432390 6.282666 4.046958 22 H 4.484471 4.822804 4.798311 5.437477 4.060920 6 7 8 9 10 6 C 0.000000 7 H 2.262117 0.000000 8 H 1.112838 2.439962 0.000000 9 C 1.506921 3.433889 2.158826 0.000000 10 O 2.471641 4.274623 3.304074 1.205486 0.000000 11 O 2.318842 3.957534 2.330511 1.377801 2.261513 12 C 3.689997 5.272170 3.779444 2.414587 2.692903 13 H 4.308127 5.793136 4.122600 3.251428 3.715111 14 H 4.032505 5.884551 4.267172 2.620648 2.500434 15 H 4.081700 5.325857 4.307116 2.801017 2.904648 16 C 2.612789 2.146152 3.418986 2.912937 3.196396 17 O 3.378229 2.694733 3.978701 3.416525 3.728943 18 O 3.294305 3.204333 4.301814 3.428561 3.263525 19 C 4.506554 4.489870 5.513063 4.245451 3.773600 20 H 5.213138 5.143775 6.262215 5.067139 4.513654 21 H 4.998992 4.616820 5.895601 4.760811 4.441044 22 H 4.486738 4.950924 5.503357 3.872548 3.163301 11 12 13 14 15 11 O 0.000000 12 C 1.453067 0.000000 13 H 2.002816 1.095034 0.000000 14 H 2.102757 1.095025 1.816559 0.000000 15 H 2.077588 1.094773 1.813873 1.804191 0.000000 16 C 3.757149 4.691927 5.514710 5.149140 4.432404 17 O 3.895975 4.615686 5.359941 5.237521 4.125178 18 O 4.551405 5.347783 6.302077 5.559012 5.087340 19 C 5.256243 5.716748 6.731139 5.855714 5.230215 20 H 6.187867 6.680262 7.717289 6.722889 6.246864 21 H 5.572319 5.976172 6.922466 6.269358 5.338648 22 H 4.837456 5.072337 6.130372 5.079106 4.571775 16 17 18 19 20 16 C 0.000000 17 O 1.208069 0.000000 18 O 1.369764 2.266867 0.000000 19 C 2.409165 2.713586 1.454695 0.000000 20 H 3.228359 3.683126 2.007710 1.094521 0.000000 21 H 2.577903 2.408718 2.112271 1.095223 1.816485 22 H 2.849655 3.086668 2.063223 1.096233 1.813786 21 22 21 H 0.000000 22 H 1.809797 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572788 0.7769601 0.6173045 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0944101095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000480 -0.000184 0.000270 Rot= 1.000000 0.000067 0.000020 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205662002312 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=4.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.44D-07 Max=7.14D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=2.00D-08 NDo= 69 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 -0.000222133 -0.000055958 -0.000333194 2 1 -0.000033112 -0.000020417 -0.000053978 3 6 -0.000236630 0.000270689 0.000211902 4 1 -0.000030275 0.000039086 0.000051919 5 6 0.000056567 -0.000118709 -0.000243489 6 6 -0.000036638 0.000106840 0.000246361 7 1 0.000031919 -0.000016738 -0.000032356 8 1 0.000015493 -0.000012928 0.000037460 9 6 -0.000106457 0.000213100 0.000123058 10 8 -0.000062893 0.000385351 0.000088788 11 8 -0.000229726 0.000212093 0.000044531 12 6 -0.000024681 0.000024360 -0.000029330 13 1 -0.000007973 -0.000007743 -0.000009150 14 1 0.000005615 -0.000001742 -0.000003310 15 1 0.000006667 0.000008575 0.000000527 16 6 -0.000055229 -0.000152593 -0.000234593 17 8 -0.000294783 -0.000125124 -0.000312888 18 8 0.000199927 -0.000380684 -0.000118040 19 6 0.000775367 -0.000311396 0.000426350 20 1 0.000066959 -0.000011278 0.000044730 21 1 0.000076561 0.000022551 0.000039427 22 1 0.000105456 -0.000067333 0.000055274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775367 RMS 0.000183800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.017596028 at pt 71 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 = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.97016 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603914 1.788431 -0.413228 2 1 0 2.627737 1.930216 -0.668177 3 6 0 0.408278 2.170336 -0.889124 4 1 0 0.041967 2.757828 -1.697182 5 6 0 1.021312 0.963466 0.732840 6 6 0 -0.388271 1.431715 0.185025 7 1 0 1.243983 1.353149 1.748399 8 1 0 -0.918711 2.098894 0.900274 9 6 0 -1.319585 0.354100 -0.307054 10 8 0 -1.244833 -0.380910 -1.259631 11 8 0 -2.393282 0.325869 0.555817 12 6 0 -3.405586 -0.688834 0.316555 13 1 0 -4.242249 -0.345130 0.933730 14 1 0 -3.666030 -0.725949 -0.746411 15 1 0 -3.016377 -1.653374 0.658212 16 6 0 1.266428 -0.523150 0.708595 17 8 0 0.987205 -1.323175 1.569794 18 8 0 1.886104 -0.873148 -0.461668 19 6 0 1.989960 -2.294270 -0.755040 20 1 0 2.835607 -2.341284 -1.448333 21 1 0 2.172212 -2.872313 0.157218 22 1 0 1.052102 -2.594454 -1.236547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064573 0.000000 3 C 1.342338 2.243317 0.000000 4 H 2.242308 2.903446 1.064091 0.000000 5 C 1.527568 2.340524 2.112608 3.175509 0.000000 6 C 2.110439 3.173761 1.527693 2.342303 1.583124 7 H 2.234200 2.843874 2.884912 3.910241 1.110313 8 H 2.860998 3.881467 2.228890 2.846730 2.254090 9 C 3.258132 4.265665 2.573524 3.092601 2.632965 10 O 3.679375 4.548397 3.062500 3.420377 3.303438 11 O 4.365285 5.411352 3.652212 4.113498 3.478121 12 C 5.636001 6.650572 4.916713 5.274489 4.743503 13 H 6.367417 7.412153 5.592653 5.908007 5.427509 14 H 5.848540 6.831752 5.000882 5.175897 5.197450 15 H 5.860128 6.815971 5.361275 5.861745 4.812106 16 C 2.591485 3.125327 3.247152 4.248751 1.506884 17 O 3.740962 4.276028 4.311154 5.312362 2.435238 18 O 2.676934 2.907149 3.410202 4.255739 2.355390 19 C 4.115133 4.273241 4.738397 5.495999 3.710109 20 H 4.432049 4.347133 5.153577 5.819562 4.355520 21 H 4.729789 4.894186 5.443767 6.298827 4.045875 22 H 4.493555 4.824760 4.820626 5.466213 4.066722 6 7 8 9 10 6 C 0.000000 7 H 2.261540 0.000000 8 H 1.112689 2.439815 0.000000 9 C 1.506898 3.434365 2.159316 0.000000 10 O 2.471101 4.271933 3.304689 1.205500 0.000000 11 O 2.319581 3.963238 2.331658 1.377741 2.261487 12 C 3.690287 5.276207 3.781097 2.414125 2.692217 13 H 4.309395 5.800567 4.125563 3.251220 3.714380 14 H 4.033211 5.886845 4.270722 2.620180 2.498928 15 H 4.080273 5.327134 4.305614 2.800142 2.904420 16 C 2.614126 2.145273 3.418580 2.913517 3.193835 17 O 3.376231 2.694540 3.973830 3.414248 3.724984 18 O 3.302027 3.202048 4.307540 3.436056 3.268304 19 C 4.519145 4.486352 5.522710 4.262352 3.792024 20 H 5.224631 5.138210 6.271048 5.082641 4.530857 21 H 5.008143 4.609554 5.900748 4.776812 4.459905 22 H 4.506171 4.952806 5.520654 3.896515 3.190019 11 12 13 14 15 11 O 0.000000 12 C 1.453143 0.000000 13 H 2.002932 1.095008 0.000000 14 H 2.102856 1.095037 1.816570 0.000000 15 H 2.077531 1.094783 1.813884 1.804198 0.000000 16 C 3.760008 4.691361 5.516150 5.146583 4.429715 17 O 3.895534 4.611898 5.358016 5.232025 4.119306 18 O 4.559173 5.351783 6.307349 5.561379 5.088930 19 C 5.272218 5.730415 6.744740 5.869406 5.241321 20 H 6.202548 6.693124 7.730130 6.735970 6.257513 21 H 5.588469 5.992061 6.937935 6.285578 5.353342 22 H 4.859169 5.090628 6.148147 5.098266 4.585658 16 17 18 19 20 16 C 0.000000 17 O 1.208168 0.000000 18 O 1.369676 2.266580 0.000000 19 C 2.408857 2.711715 1.454800 0.000000 20 H 3.228045 3.682693 2.007608 1.094525 0.000000 21 H 2.577406 2.408203 2.112236 1.095246 1.816556 22 H 2.849528 3.081544 2.063708 1.096146 1.813791 21 22 21 H 0.000000 22 H 1.809539 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2579474 0.7758571 0.6158030 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9909720316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000459 -0.000156 0.000264 Rot= 1.000000 0.000067 0.000020 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205740391027 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=4.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.44D-07 Max=7.15D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=1.95D-08 NDo= 69 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 -0.000206550 -0.000051109 -0.000305894 2 1 -0.000030991 -0.000017693 -0.000048942 3 6 -0.000215957 0.000227441 0.000185106 4 1 -0.000027540 0.000032751 0.000046416 5 6 0.000053076 -0.000110085 -0.000224641 6 6 -0.000031250 0.000081774 0.000218948 7 1 0.000028701 -0.000015292 -0.000030200 8 1 0.000014729 -0.000013074 0.000032895 9 6 -0.000104263 0.000183193 0.000113181 10 8 -0.000097475 0.000353247 0.000067981 11 8 -0.000200369 0.000180889 0.000065339 12 6 -0.000052487 0.000051849 -0.000020921 13 1 -0.000009382 -0.000002132 -0.000007882 14 1 0.000002857 0.000002149 -0.000002685 15 1 0.000000627 0.000008300 0.000000877 16 6 -0.000040885 -0.000142093 -0.000215031 17 8 -0.000301214 -0.000121856 -0.000314400 18 8 0.000259859 -0.000334433 -0.000075126 19 6 0.000728211 -0.000267502 0.000389853 20 1 0.000061824 -0.000009710 0.000038847 21 1 0.000071967 0.000021092 0.000034468 22 1 0.000096512 -0.000057704 0.000051812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728211 RMS 0.000170646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 37 Maximum DWI gradient std dev = 0.017532146 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.14727 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600844 1.787245 -0.418570 2 1 0 2.623610 1.926591 -0.679094 3 6 0 0.403664 2.174518 -0.886139 4 1 0 0.034484 2.766427 -1.689652 5 6 0 1.022410 0.961252 0.728804 6 6 0 -0.389004 1.432989 0.188923 7 1 0 1.250599 1.350353 1.743569 8 1 0 -0.916628 2.097279 0.908719 9 6 0 -1.321567 0.357318 -0.304995 10 8 0 -1.246423 -0.376098 -1.258789 11 8 0 -2.395955 0.328293 0.556890 12 6 0 -3.406809 -0.687625 0.316232 13 1 0 -4.244737 -0.344980 0.932238 14 1 0 -3.665732 -0.725139 -0.747105 15 1 0 -3.016764 -1.651637 0.658459 16 6 0 1.265725 -0.525574 0.704706 17 8 0 0.982800 -1.324992 1.565386 18 8 0 1.890189 -0.877129 -0.462467 19 6 0 2.003723 -2.299197 -0.748076 20 1 0 2.850093 -2.344012 -1.440638 21 1 0 2.189493 -2.870805 0.167541 22 1 0 1.068378 -2.609000 -1.228192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064584 0.000000 3 C 1.342327 2.243322 0.000000 4 H 2.242304 2.903467 1.064087 0.000000 5 C 1.527521 2.340492 2.112559 3.175466 0.000000 6 C 2.110460 3.173789 1.527726 2.342316 1.583066 7 H 2.233470 2.843678 2.883039 3.907839 1.110503 8 H 2.862775 3.883757 2.229496 2.846735 2.254505 9 C 3.255469 4.262275 2.572229 3.091917 2.632053 10 O 3.673275 4.540438 3.060604 3.420794 3.299490 11 O 4.365142 5.410937 3.650855 4.110776 3.480719 12 C 5.633960 6.647612 4.915003 5.272242 4.744153 13 H 6.367251 7.411519 5.591243 5.904819 5.430512 14 H 5.844385 6.825842 4.998732 5.174072 5.196238 15 H 5.857321 6.812238 5.359531 5.860292 4.811139 16 C 2.592910 3.125999 3.250297 4.252783 1.506796 17 O 3.742203 4.278171 4.311838 5.313594 2.434820 18 O 2.680398 2.906145 3.420790 4.269089 2.356228 19 C 4.119454 4.271570 4.753249 5.515887 3.711426 20 H 4.435373 4.343880 5.168133 5.840055 4.355648 21 H 4.731540 4.890834 5.454788 6.314397 4.044967 22 H 4.501775 4.826162 4.841579 5.493368 4.071688 6 7 8 9 10 6 C 0.000000 7 H 2.260984 0.000000 8 H 1.112553 2.439620 0.000000 9 C 1.506883 3.434934 2.159754 0.000000 10 O 2.470594 4.269649 3.305215 1.205516 0.000000 11 O 2.320259 3.968648 2.332703 1.377678 2.261477 12 C 3.690577 5.280349 3.782556 2.413724 2.691655 13 H 4.310495 5.807850 4.128134 3.250983 3.713685 14 H 4.033684 5.889094 4.273800 2.619596 2.497340 15 H 4.079277 5.329146 4.304367 2.799614 2.904642 16 C 2.615364 2.144427 3.418134 2.914288 3.191949 17 O 3.373864 2.694613 3.968750 3.411539 3.720994 18 O 3.309936 3.199585 4.313406 3.444421 3.274675 19 C 4.531261 4.482712 5.531945 4.279130 3.810851 20 H 5.235738 5.132824 6.279548 5.098002 4.548318 21 H 5.017145 4.602560 5.905861 4.792871 4.479229 22 H 4.524362 4.953892 5.536758 3.919588 3.216378 11 12 13 14 15 11 O 0.000000 12 C 1.453214 0.000000 13 H 2.003042 1.094986 0.000000 14 H 2.102963 1.095049 1.816580 0.000000 15 H 2.077460 1.094793 1.813898 1.804207 0.000000 16 C 3.762822 4.691454 5.518113 5.144593 4.428303 17 O 3.894406 4.608176 5.356159 5.226498 4.114089 18 O 4.567621 5.357282 6.313930 5.565283 5.092596 19 C 5.288081 5.744891 6.759118 5.883908 5.253852 20 H 6.217101 6.706641 7.743596 6.749645 6.269418 21 H 5.604654 6.008908 6.954414 6.302707 5.369589 22 H 4.880144 5.109229 6.166233 5.117828 4.600476 16 17 18 19 20 16 C 0.000000 17 O 1.208258 0.000000 18 O 1.369613 2.266302 0.000000 19 C 2.408518 2.709883 1.454903 0.000000 20 H 3.227916 3.682576 2.007481 1.094529 0.000000 21 H 2.577209 2.408239 2.112164 1.095263 1.816629 22 H 2.848807 3.075724 2.064240 1.096065 1.813798 21 22 21 H 0.000000 22 H 1.809285 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2588714 0.7745825 0.6142583 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8832101394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000440 -0.000126 0.000254 Rot= 1.000000 0.000067 0.000018 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205812870495 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=8.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.21D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=1.90D-08 NDo= 69 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 -0.000190591 -0.000049180 -0.000280588 2 1 -0.000028791 -0.000015659 -0.000044333 3 6 -0.000196202 0.000188380 0.000159659 4 1 -0.000024977 0.000027194 0.000041031 5 6 0.000048944 -0.000102387 -0.000206273 6 6 -0.000026682 0.000061220 0.000193629 7 1 0.000025742 -0.000013952 -0.000028028 8 1 0.000013862 -0.000012764 0.000028775 9 6 -0.000101271 0.000156830 0.000104447 10 8 -0.000122933 0.000320670 0.000053903 11 8 -0.000175226 0.000156025 0.000081386 12 6 -0.000074548 0.000074511 -0.000012223 13 1 -0.000010330 0.000002475 -0.000006543 14 1 0.000000468 0.000005329 -0.000001961 15 1 -0.000004225 0.000008232 0.000001178 16 6 -0.000030642 -0.000133356 -0.000196538 17 8 -0.000307349 -0.000119777 -0.000316154 18 8 0.000305054 -0.000289509 -0.000037393 19 6 0.000685944 -0.000226660 0.000354310 20 1 0.000057339 -0.000007944 0.000033634 21 1 0.000067902 0.000019630 0.000030073 22 1 0.000088513 -0.000049308 0.000048011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685944 RMS 0.000159441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.017226663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.32438 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597809 1.786011 -0.423845 2 1 0 2.619504 1.923114 -0.689752 3 6 0 0.399157 2.178246 -0.883407 4 1 0 0.027184 2.774247 -1.682589 5 6 0 1.023488 0.959040 0.724833 6 6 0 -0.389695 1.433987 0.192623 7 1 0 1.256997 1.347617 1.738784 8 1 0 -0.914523 2.095564 0.916757 9 6 0 -1.323637 0.360282 -0.302937 10 8 0 -1.248462 -0.371431 -1.258057 11 8 0 -2.398481 0.330556 0.558251 12 6 0 -3.408518 -0.685905 0.316070 13 1 0 -4.247505 -0.343847 0.930924 14 1 0 -3.665927 -0.723553 -0.747642 15 1 0 -3.018255 -1.649666 0.658784 16 6 0 1.265138 -0.527967 0.700876 17 8 0 0.977956 -1.326955 1.560658 18 8 0 1.895202 -0.880817 -0.462844 19 6 0 2.017676 -2.303662 -0.741293 20 1 0 2.864501 -2.346346 -1.433440 21 1 0 2.206993 -2.869206 0.177371 22 1 0 1.084620 -2.622497 -1.219776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064595 0.000000 3 C 1.342316 2.243331 0.000000 4 H 2.242301 2.903494 1.064083 0.000000 5 C 1.527477 2.340460 2.112508 3.175419 0.000000 6 C 2.110480 3.173816 1.527759 2.342329 1.583007 7 H 2.232780 2.843485 2.881271 3.905574 1.110682 8 H 2.864411 3.885866 2.230063 2.846756 2.254864 9 C 3.253026 4.259159 2.570984 3.091179 2.631316 10 O 3.667660 4.533108 3.058735 3.420935 3.296023 11 O 4.364997 5.410538 3.649536 4.108142 3.483190 12 C 5.632154 6.644976 4.913297 5.269851 4.745061 13 H 6.367055 7.410905 5.589653 5.901349 5.433540 14 H 5.840349 6.820179 4.996376 5.171828 5.195182 15 H 5.855256 6.809379 5.358169 5.858988 4.810967 16 C 2.594256 3.126652 3.253223 4.256531 1.506704 17 O 3.743398 4.280417 4.312180 5.314365 2.434429 18 O 2.683642 2.904846 3.431164 4.282145 2.357018 19 C 4.123408 4.269718 4.767315 5.534732 3.712567 20 H 4.438487 4.340666 5.181928 5.859430 4.355806 21 H 4.733246 4.887576 5.465372 6.329265 4.044239 22 H 4.509082 4.826943 4.861084 5.518806 4.075862 6 7 8 9 10 6 C 0.000000 7 H 2.260457 0.000000 8 H 1.112429 2.439396 0.000000 9 C 1.506875 3.435568 2.160146 0.000000 10 O 2.470119 4.267729 3.305661 1.205533 0.000000 11 O 2.320876 3.973737 2.333647 1.377612 2.261483 12 C 3.690864 5.284539 3.783834 2.413380 2.691210 13 H 4.311436 5.814914 4.130338 3.250725 3.713039 14 H 4.033953 5.891285 4.276431 2.618927 2.495727 15 H 4.078671 5.331781 4.303369 2.799380 2.905225 16 C 2.616497 2.143627 3.417666 2.915198 3.190627 17 O 3.371171 2.694982 3.963549 3.408385 3.716869 18 O 3.317937 3.196935 4.319340 3.453523 3.282447 19 C 4.542869 4.478979 5.540768 4.295710 3.829910 20 H 5.246407 5.127615 6.287687 5.113157 4.565907 21 H 5.025982 4.595879 5.910964 4.808913 4.498833 22 H 4.541315 4.954251 5.551706 3.941734 3.242226 11 12 13 14 15 11 O 0.000000 12 C 1.453279 0.000000 13 H 2.003146 1.094965 0.000000 14 H 2.103074 1.095061 1.816588 0.000000 15 H 2.077380 1.094803 1.813912 1.804217 0.000000 16 C 3.765568 4.692129 5.520512 5.143137 4.428028 17 O 3.892620 4.604465 5.354298 5.220919 4.109407 18 O 4.576655 5.364153 6.321690 5.570637 5.098160 19 C 5.303806 5.760098 6.774191 5.899163 5.267687 20 H 6.231502 6.720759 7.757631 6.763894 6.282482 21 H 5.620849 6.026608 6.971788 6.320655 5.387231 22 H 4.900397 5.128108 6.184603 5.137762 4.616164 16 17 18 19 20 16 C 0.000000 17 O 1.208338 0.000000 18 O 1.369572 2.266041 0.000000 19 C 2.408164 2.708127 1.454999 0.000000 20 H 3.227966 3.682775 2.007330 1.094533 0.000000 21 H 2.577315 2.408850 2.112056 1.095273 1.816703 22 H 2.847551 3.069303 2.064810 1.095991 1.813805 21 22 21 H 0.000000 22 H 1.809035 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2600575 0.7731581 0.6126857 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7729987232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000422 -0.000097 0.000243 Rot= 1.000000 0.000066 0.000017 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205880261482 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.86D-08 NDo= 69 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 -0.000174521 -0.000048976 -0.000256878 2 1 -0.000026515 -0.000014101 -0.000040080 3 6 -0.000177577 0.000153848 0.000135991 4 1 -0.000022596 0.000022418 0.000035861 5 6 0.000044413 -0.000095646 -0.000188638 6 6 -0.000022865 0.000044665 0.000170440 7 1 0.000023032 -0.000012752 -0.000025854 8 1 0.000012930 -0.000012093 0.000025106 9 6 -0.000097835 0.000133920 0.000096829 10 8 -0.000140624 0.000287937 0.000045678 11 8 -0.000154512 0.000137173 0.000092813 12 6 -0.000091265 0.000092556 -0.000003351 13 1 -0.000010847 0.000006111 -0.000005161 14 1 -0.000001565 0.000007829 -0.000001161 15 1 -0.000007955 0.000008362 0.000001446 16 6 -0.000023701 -0.000126168 -0.000179645 17 8 -0.000312700 -0.000118450 -0.000318604 18 8 0.000337557 -0.000247198 -0.000004983 19 6 0.000648025 -0.000189459 0.000320722 20 1 0.000053435 -0.000006114 0.000029138 21 1 0.000064247 0.000018215 0.000026258 22 1 0.000081440 -0.000042077 0.000044075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648025 RMS 0.000149912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 43 Maximum DWI gradient std dev = 0.016706461 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 8.50150 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594841 1.784710 -0.429015 2 1 0 2.615468 1.919743 -0.700076 3 6 0 0.394803 2.181506 -0.880951 4 1 0 0.020141 2.781263 -1.676051 5 6 0 1.024526 0.956839 0.720959 6 6 0 -0.390343 1.434740 0.196099 7 1 0 1.263129 1.344942 1.734087 8 1 0 -0.912413 2.093811 0.924328 9 6 0 -1.325776 0.362992 -0.300881 10 8 0 -1.250877 -0.366983 -1.257374 11 8 0 -2.400878 0.332709 0.559855 12 6 0 -3.410658 -0.683715 0.316095 13 1 0 -4.250495 -0.341829 0.929851 14 1 0 -3.666612 -0.721266 -0.747983 15 1 0 -3.020702 -1.647470 0.659205 16 6 0 1.264628 -0.530327 0.697116 17 8 0 0.972677 -1.329076 1.555611 18 8 0 1.901034 -0.884171 -0.462820 19 6 0 2.031779 -2.307633 -0.734740 20 1 0 2.878836 -2.348220 -1.426739 21 1 0 2.224643 -2.867509 0.186659 22 1 0 1.100815 -2.634931 -1.211425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064606 0.000000 3 C 1.342306 2.243343 0.000000 4 H 2.242297 2.903527 1.064079 0.000000 5 C 1.527439 2.340431 2.112457 3.175369 0.000000 6 C 2.110498 3.173840 1.527792 2.342342 1.582947 7 H 2.232138 2.843302 2.879627 3.903470 1.110849 8 H 2.865904 3.887793 2.230591 2.846790 2.255172 9 C 3.250801 4.256317 2.569798 3.090407 2.630728 10 O 3.662523 4.526402 3.056919 3.420852 3.292987 11 O 4.364854 5.410160 3.648260 4.105609 3.485526 12 C 5.630572 6.642649 4.911613 5.267361 4.746176 13 H 6.366840 7.410318 5.587935 5.897691 5.436546 14 H 5.836485 6.814819 4.993882 5.169252 5.194286 15 H 5.853830 6.807280 5.357127 5.857800 4.811456 16 C 2.595498 3.127260 3.255906 4.259964 1.506612 17 O 3.744528 4.282722 4.312186 5.314682 2.434079 18 O 2.686601 2.903212 3.441212 4.294776 2.357735 19 C 4.126943 4.267622 4.780526 5.552442 3.713542 20 H 4.441307 4.337385 5.194874 5.877575 4.355971 21 H 4.734854 4.884344 5.475459 6.343354 4.043685 22 H 4.515468 4.827080 4.879111 5.542462 4.079305 6 7 8 9 10 6 C 0.000000 7 H 2.259965 0.000000 8 H 1.112317 2.439160 0.000000 9 C 1.506873 3.436241 2.160495 0.000000 10 O 2.469678 4.266117 3.306038 1.205551 0.000000 11 O 2.321431 3.978491 2.334491 1.377544 2.261502 12 C 3.691145 5.288709 3.784947 2.413087 2.690869 13 H 4.312234 5.821688 4.132210 3.250455 3.712452 14 H 4.034054 5.893407 4.278656 2.618212 2.494148 15 H 4.078391 5.334896 4.302598 2.799375 2.906063 16 C 2.617524 2.142882 3.417196 2.916198 3.189745 17 O 3.368200 2.695661 3.958312 3.404782 3.712505 18 O 3.325948 3.194099 4.325280 3.463228 3.291404 19 C 4.553953 4.475180 5.549188 4.312035 3.849038 20 H 5.256607 5.122575 6.295452 5.128059 4.583504 21 H 5.034638 4.589530 5.916077 4.824864 4.518528 22 H 4.557071 4.953966 5.565566 3.962950 3.267438 11 12 13 14 15 11 O 0.000000 12 C 1.453338 0.000000 13 H 2.003243 1.094947 0.000000 14 H 2.103185 1.095073 1.816596 0.000000 15 H 2.077296 1.094812 1.813929 1.804226 0.000000 16 C 3.768236 4.693293 5.523249 5.142169 4.428713 17 O 3.890235 4.600708 5.352360 5.215264 4.105118 18 O 4.586187 5.372240 6.330481 5.577324 5.105395 19 C 5.319383 5.775940 6.789862 5.915099 5.282657 20 H 6.245744 6.735412 7.772161 6.778686 6.296568 21 H 5.637031 6.045025 6.989908 6.339307 5.406056 22 H 4.919977 5.147227 6.203217 5.158028 4.632628 16 17 18 19 20 16 C 0.000000 17 O 1.208407 0.000000 18 O 1.369551 2.265800 0.000000 19 C 2.407811 2.706470 1.455087 0.000000 20 H 3.228183 3.683274 2.007156 1.094539 0.000000 21 H 2.577715 2.410025 2.111912 1.095278 1.816778 22 H 2.845825 3.062378 2.065410 1.095922 1.813814 21 22 21 H 0.000000 22 H 1.808790 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2615045 0.7716088 0.6110986 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6620627773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000405 -0.000068 0.000231 Rot= 1.000000 0.000065 0.000015 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205943281662 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.39D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=1.82D-08 NDo= 69 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 -0.000158687 -0.000049605 -0.000234609 2 1 -0.000024207 -0.000012874 -0.000036182 3 6 -0.000160264 0.000123923 0.000114462 4 1 -0.000020412 0.000018390 0.000031024 5 6 0.000039687 -0.000089729 -0.000172024 6 6 -0.000019813 0.000031522 0.000149410 7 1 0.000020558 -0.000011701 -0.000023703 8 1 0.000011958 -0.000011183 0.000021880 9 6 -0.000094153 0.000114324 0.000090254 10 8 -0.000151804 0.000255432 0.000042210 11 8 -0.000137995 0.000123739 0.000100013 12 6 -0.000103264 0.000106417 0.000005540 13 1 -0.000011001 0.000008872 -0.000003755 14 1 -0.000003280 0.000009713 -0.000000320 15 1 -0.000010677 0.000008635 0.000001705 16 6 -0.000019297 -0.000120392 -0.000164628 17 8 -0.000316909 -0.000117529 -0.000321824 18 8 0.000359463 -0.000208436 0.000022339 19 6 0.000613911 -0.000156172 0.000289705 20 1 0.000050053 -0.000004317 0.000025350 21 1 0.000060894 0.000016877 0.000023005 22 1 0.000075239 -0.000035907 0.000040151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613911 RMS 0.000141787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 19 Maximum DWI gradient std dev = 0.016038671 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 8.67863 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591966 1.783336 -0.434045 2 1 0 2.611544 1.916450 -0.710001 3 6 0 0.390637 2.184305 -0.878779 4 1 0 0.013415 2.787478 -1.670070 5 6 0 1.025504 0.954656 0.717206 6 6 0 -0.390951 1.435278 0.199335 7 1 0 1.268960 1.342320 1.729515 8 1 0 -0.910313 2.092073 0.931393 9 6 0 -1.327964 0.365459 -0.298829 10 8 0 -1.253591 -0.362820 -1.256678 11 8 0 -2.403171 0.334803 0.561652 12 6 0 -3.413168 -0.681105 0.316328 13 1 0 -4.253648 -0.339042 0.929076 14 1 0 -3.667773 -0.718372 -0.748095 15 1 0 -3.023937 -1.645055 0.659739 16 6 0 1.264160 -0.532651 0.693429 17 8 0 0.966976 -1.331364 1.550243 18 8 0 1.907574 -0.887170 -0.462424 19 6 0 2.045993 -2.311099 -0.728452 20 1 0 2.893111 -2.349598 -1.420505 21 1 0 2.242361 -2.865710 0.195387 22 1 0 1.116958 -2.646314 -1.203252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064617 0.000000 3 C 1.342295 2.243359 0.000000 4 H 2.242294 2.903566 1.064075 0.000000 5 C 1.527406 2.340404 2.112406 3.175318 0.000000 6 C 2.110515 3.173861 1.527825 2.342356 1.582887 7 H 2.231551 2.843131 2.878121 3.901544 1.111001 8 H 2.867253 3.889536 2.231075 2.846835 2.255434 9 C 3.248792 4.253746 2.568683 3.089624 2.630265 10 O 3.657855 4.520309 3.055182 3.420610 3.290324 11 O 4.364720 5.409813 3.647035 4.103180 3.487725 12 C 5.629200 6.640617 4.909968 5.264819 4.747444 13 H 6.366615 7.409769 5.586144 5.893939 5.439484 14 H 5.832840 6.809813 4.991323 5.166446 5.193552 15 H 5.852930 6.805817 5.356337 5.856694 4.812460 16 C 2.596623 3.127804 3.258332 4.263068 1.506520 17 O 3.745579 4.285044 4.311872 5.314560 2.433775 18 O 2.689240 2.901233 3.450856 4.306888 2.358367 19 C 4.130038 4.265250 4.792855 5.568977 3.714361 20 H 4.443785 4.333966 5.206930 5.894445 4.356129 21 H 4.736330 4.881094 5.485012 6.356623 4.043295 22 H 4.520963 4.826582 4.895682 5.564335 4.082096 6 7 8 9 10 6 C 0.000000 7 H 2.259512 0.000000 8 H 1.112216 2.438925 0.000000 9 C 1.506876 3.436924 2.160804 0.000000 10 O 2.469267 4.264752 3.306357 1.205569 0.000000 11 O 2.321928 3.982906 2.335237 1.377475 2.261534 12 C 3.691417 5.292794 3.785909 2.412838 2.690618 13 H 4.312907 5.828111 4.133790 3.250184 3.711930 14 H 4.034030 5.895450 4.280523 2.617487 2.492659 15 H 4.078363 5.338332 4.302015 2.799526 2.907044 16 C 2.618447 2.142198 3.416744 2.917239 3.189174 17 O 3.365000 2.696649 3.953114 3.400739 3.707803 18 O 3.333902 3.191089 4.331178 3.473406 3.301325 19 C 4.564518 4.471337 5.557226 4.328063 3.868083 20 H 5.266330 5.117690 6.302849 5.142681 4.601007 21 H 5.043099 4.583511 5.921205 4.840653 4.538130 22 H 4.571699 4.953123 5.578427 3.983265 3.291914 11 12 13 14 15 11 O 0.000000 12 C 1.453391 0.000000 13 H 2.003330 1.094931 0.000000 14 H 2.103291 1.095085 1.816603 0.000000 15 H 2.077212 1.094821 1.813947 1.804235 0.000000 16 C 3.770830 4.694853 5.526230 5.141639 4.430164 17 O 3.887328 4.596852 5.350278 5.209513 4.101072 18 O 4.596137 5.381376 6.340140 5.585212 5.114043 19 C 5.334813 5.792312 6.806018 5.931634 5.298573 20 H 6.259837 6.750527 7.787107 6.793985 6.311517 21 H 5.653176 6.064003 7.008601 6.358529 5.425819 22 H 4.938953 5.166547 6.222036 5.178588 4.649759 16 17 18 19 20 16 C 0.000000 17 O 1.208466 0.000000 18 O 1.369548 2.265582 0.000000 19 C 2.407465 2.704924 1.455165 0.000000 20 H 3.228544 3.684039 2.006963 1.094545 0.000000 21 H 2.578389 2.411734 2.111733 1.095277 1.816853 22 H 2.843702 3.055049 2.066032 1.095860 1.813824 21 22 21 H 0.000000 22 H 1.808551 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2632040 0.7699600 0.6095079 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5518838978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000392 -0.000041 0.000219 Rot= 1.000000 0.000064 0.000014 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206002545659 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.45D-07 Max=4.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.48D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=1.78D-08 NDo= 69 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 -0.000143518 -0.000050479 -0.000213843 2 1 -0.000021922 -0.000011871 -0.000032612 3 6 -0.000144423 0.000098509 0.000095301 4 1 -0.000018418 0.000015042 0.000026609 5 6 0.000034947 -0.000084653 -0.000156624 6 6 -0.000017386 0.000021283 0.000130563 7 1 0.000018325 -0.000010805 -0.000021620 8 1 0.000010994 -0.000010142 0.000019070 9 6 -0.000090402 0.000097693 0.000084609 10 8 -0.000157653 0.000223588 0.000042339 11 8 -0.000125188 0.000114944 0.000103547 12 6 -0.000111321 0.000116675 0.000014251 13 1 -0.000010881 0.000010880 -0.000002355 14 1 -0.000004718 0.000011067 0.000000525 15 1 -0.000012530 0.000008980 0.000001972 16 6 -0.000016804 -0.000115774 -0.000151470 17 8 -0.000319729 -0.000116715 -0.000325672 18 8 0.000372839 -0.000173714 0.000045002 19 6 0.000583067 -0.000126836 0.000261571 20 1 0.000047134 -0.000002620 0.000022220 21 1 0.000057772 0.000015626 0.000020273 22 1 0.000069816 -0.000030677 0.000036343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583067 RMS 0.000134825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.015313081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 8.85576 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589203 1.781889 -0.438906 2 1 0 2.607762 1.913222 -0.719479 3 6 0 0.386682 2.186666 -0.876888 4 1 0 0.007047 2.792928 -1.664652 5 6 0 1.026407 0.952495 0.713592 6 6 0 -0.391522 1.435636 0.202324 7 1 0 1.274463 1.339739 1.725095 8 1 0 -0.908235 2.090393 0.937936 9 6 0 -1.330186 0.367696 -0.296782 10 8 0 -1.256529 -0.358997 -1.255914 11 8 0 -2.405388 0.336893 0.563588 12 6 0 -3.415985 -0.678128 0.316784 13 1 0 -4.256905 -0.335608 0.928646 14 1 0 -3.669388 -0.714971 -0.747951 15 1 0 -3.027789 -1.642432 0.660400 16 6 0 1.263705 -0.534940 0.689811 17 8 0 0.960880 -1.333820 1.544559 18 8 0 1.914709 -0.889806 -0.461691 19 6 0 2.060276 -2.314068 -0.722447 20 1 0 2.907338 -2.350470 -1.414691 21 1 0 2.260059 -2.863816 0.203557 22 1 0 1.133042 -2.656685 -1.195351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064628 0.000000 3 C 1.342285 2.243377 0.000000 4 H 2.242291 2.903609 1.064071 0.000000 5 C 1.527378 2.340379 2.112357 3.175268 0.000000 6 C 2.110530 3.173880 1.527857 2.342370 1.582827 7 H 2.231021 2.842976 2.876761 3.899805 1.111137 8 H 2.868461 3.891099 2.231517 2.846886 2.255656 9 C 3.246994 4.251441 2.567647 3.088852 2.629901 10 O 3.653640 4.514807 3.053556 3.420281 3.287972 11 O 4.364603 5.409505 3.645859 4.100854 3.489797 12 C 5.628024 6.638860 4.908378 5.262268 4.748814 13 H 6.366394 7.409265 5.584328 5.890180 5.442320 14 H 5.829459 6.805205 4.988770 5.163513 5.192980 15 H 5.852441 6.804864 5.355731 5.855639 4.813832 16 C 2.597623 3.128272 3.260498 4.265839 1.506432 17 O 3.746540 4.287350 4.311256 5.314026 2.433523 18 O 2.691547 2.898921 3.460048 4.318427 2.358907 19 C 4.132695 4.262597 4.804308 5.584344 3.715040 20 H 4.445900 4.330374 5.218098 5.910052 4.356268 21 H 4.737655 4.877805 5.494021 6.369067 4.043051 22 H 4.525620 4.825485 4.910858 5.584477 4.084314 6 7 8 9 10 6 C 0.000000 7 H 2.259099 0.000000 8 H 1.112126 2.438703 0.000000 9 C 1.506882 3.437593 2.161078 0.000000 10 O 2.468887 4.263570 3.306630 1.205587 0.000000 11 O 2.322370 3.986991 2.335887 1.377405 2.261576 12 C 3.691676 5.296737 3.786733 2.412627 2.690441 13 H 4.313472 5.834136 4.135113 3.249923 3.711483 14 H 4.033923 5.897410 4.282084 2.616789 2.491311 15 H 4.078509 5.341936 4.301572 2.799762 2.908062 16 C 2.619272 2.141576 3.416323 2.918285 3.188789 17 O 3.361617 2.697933 3.948014 3.396274 3.702679 18 O 3.341750 3.187917 4.336999 3.483941 3.311993 19 C 4.574581 4.467467 5.564908 4.343763 3.886912 20 H 5.275587 5.112942 6.309891 5.157011 4.618330 21 H 5.051353 4.577810 5.926347 4.856219 4.557473 22 H 4.585290 4.951808 5.590392 4.002724 3.315583 11 12 13 14 15 11 O 0.000000 12 C 1.453440 0.000000 13 H 2.003408 1.094916 0.000000 14 H 2.103390 1.095094 1.816610 0.000000 15 H 2.077134 1.094829 1.813966 1.804241 0.000000 16 C 3.773363 4.696717 5.529368 5.141495 4.432191 17 O 3.883985 4.592854 5.347996 5.203648 4.097128 18 O 4.606432 5.391394 6.350511 5.594161 5.123848 19 C 5.350105 5.809108 6.822550 5.948681 5.315238 20 H 6.273800 6.766030 7.802390 6.809752 6.327168 21 H 5.669264 6.083381 7.027689 6.378185 5.446267 22 H 4.957405 5.186029 6.241018 5.199400 4.667445 16 17 18 19 20 16 C 0.000000 17 O 1.208514 0.000000 18 O 1.369559 2.265386 0.000000 19 C 2.407134 2.703493 1.455234 0.000000 20 H 3.229026 3.685029 2.006754 1.094551 0.000000 21 H 2.579307 2.413927 2.111524 1.095271 1.816926 22 H 2.841252 3.047412 2.066669 1.095804 1.813837 21 22 21 H 0.000000 22 H 1.808318 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2651425 0.7682366 0.6079219 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4436502557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000380 -0.000017 0.000209 Rot= 1.000000 0.000062 0.000012 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206058571239 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.56D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=1.75D-08 NDo= 69 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 -0.000129338 -0.000051231 -0.000194661 2 1 -0.000019726 -0.000011018 -0.000029381 3 6 -0.000130115 0.000077268 0.000078594 4 1 -0.000016618 0.000012289 0.000022680 5 6 0.000030356 -0.000080260 -0.000142579 6 6 -0.000015522 0.000013378 0.000113874 7 1 0.000016324 -0.000010048 -0.000019643 8 1 0.000010064 -0.000009064 0.000016637 9 6 -0.000086647 0.000083693 0.000079789 10 8 -0.000159279 0.000192872 0.000045035 11 8 -0.000115488 0.000109913 0.000104092 12 6 -0.000116234 0.000123942 0.000022537 13 1 -0.000010575 0.000012273 -0.000000996 14 1 -0.000005920 0.000011983 0.000001341 15 1 -0.000013673 0.000009330 0.000002259 16 6 -0.000015642 -0.000112135 -0.000140093 17 8 -0.000321039 -0.000115812 -0.000329867 18 8 0.000379544 -0.000143185 0.000063575 19 6 0.000555014 -0.000101321 0.000236406 20 1 0.000044624 -0.000001068 0.000019677 21 1 0.000054822 0.000014459 0.000018008 22 1 0.000065070 -0.000026256 0.000032716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555014 RMS 0.000128818 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= -0.0000003423 Current lowest Hessian eigenvalue = 0.0000002441 Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.014631139 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 9.03291 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586562 1.780378 -0.443578 2 1 0 2.604142 1.910054 -0.728480 3 6 0 0.382950 2.188624 -0.875265 4 1 0 0.001057 2.797667 -1.659780 5 6 0 1.027227 0.950359 0.710125 6 6 0 -0.392060 1.435842 0.205069 7 1 0 1.279628 1.337185 1.720845 8 1 0 -0.906191 2.088799 0.943962 9 6 0 -1.332426 0.369719 -0.294743 10 8 0 -1.259621 -0.355555 -1.255036 11 8 0 -2.407555 0.339026 0.565612 12 6 0 -3.419049 -0.674837 0.317470 13 1 0 -4.260218 -0.331645 0.928590 14 1 0 -3.671428 -0.711158 -0.747535 15 1 0 -3.032099 -1.639610 0.661201 16 6 0 1.263241 -0.537194 0.686251 17 8 0 0.954420 -1.336439 1.538564 18 8 0 1.922333 -0.892088 -0.460658 19 6 0 2.074589 -2.316561 -0.716728 20 1 0 2.921533 -2.350848 -1.409237 21 1 0 2.277653 -2.861835 0.211193 22 1 0 1.149067 -2.666098 -1.187798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064638 0.000000 3 C 1.342275 2.243400 0.000000 4 H 2.242288 2.903658 1.064068 0.000000 5 C 1.527356 2.340355 2.112310 3.175220 0.000000 6 C 2.110544 3.173896 1.527888 2.342385 1.582767 7 H 2.230550 2.842835 2.875546 3.898253 1.111259 8 H 2.869532 3.892487 2.231913 2.846940 2.255844 9 C 3.245397 4.249391 2.566697 3.088111 2.629613 10 O 3.649854 4.509868 3.052067 3.419932 3.285870 11 O 4.364508 5.409243 3.644730 4.098621 3.491753 12 C 5.627026 6.637357 4.906855 5.259746 4.750243 13 H 6.366186 7.408814 5.582531 5.886485 5.445028 14 H 5.826372 6.801022 4.986284 5.160541 5.192569 15 H 5.852255 6.804303 5.355247 5.854606 4.815440 16 C 2.598497 3.128658 3.262411 4.268286 1.506349 17 O 3.747404 4.289614 4.310362 5.313110 2.433323 18 O 2.693531 2.896306 3.468773 4.329375 2.359356 19 C 4.134935 4.259675 4.814921 5.598590 3.715595 20 H 4.447659 4.326598 5.228416 5.924454 4.356381 21 H 4.738826 4.874474 5.502492 6.380704 4.042935 22 H 4.529505 4.823835 4.924728 5.602983 4.086040 6 7 8 9 10 6 C 0.000000 7 H 2.258728 0.000000 8 H 1.112047 2.438499 0.000000 9 C 1.506890 3.438229 2.161320 0.000000 10 O 2.468536 4.262514 3.306867 1.205605 0.000000 11 O 2.322761 3.990765 2.336439 1.377336 2.261626 12 C 3.691919 5.300496 3.787431 2.412447 2.690325 13 H 4.313947 5.839739 4.136215 3.249680 3.711115 14 H 4.033772 5.899285 4.283393 2.616151 2.490146 15 H 4.078758 5.345573 4.301218 2.800022 2.909027 16 C 2.620005 2.141016 3.415947 2.919303 3.188482 17 O 3.358089 2.699491 3.943055 3.391410 3.697068 18 O 3.349458 3.184602 4.342718 3.494731 3.323212 19 C 4.584168 4.463584 5.572265 4.359120 3.905416 20 H 5.284402 5.108312 6.316604 5.171049 4.635410 21 H 5.059390 4.572403 5.931492 4.871507 4.576415 22 H 4.597941 4.950104 5.601566 4.021386 3.338399 11 12 13 14 15 11 O 0.000000 12 C 1.453483 0.000000 13 H 2.003475 1.094903 0.000000 14 H 2.103477 1.095103 1.816617 0.000000 15 H 2.077064 1.094837 1.813987 1.804245 0.000000 16 C 3.775852 4.698807 5.532592 5.141689 4.434625 17 O 3.880296 4.588684 5.345478 5.197663 4.093167 18 O 4.617013 5.402134 6.361450 5.604035 5.134565 19 C 5.365273 5.826224 6.839353 5.966154 5.332468 20 H 6.287657 6.781852 7.817939 6.825949 6.343368 21 H 5.685270 6.103005 7.047005 6.398136 5.467157 22 H 4.975417 5.205635 6.260122 5.220421 4.685576 16 17 18 19 20 16 C 0.000000 17 O 1.208553 0.000000 18 O 1.369582 2.265214 0.000000 19 C 2.406820 2.702176 1.455292 0.000000 20 H 3.229604 3.686202 2.006535 1.094558 0.000000 21 H 2.580439 2.416545 2.111288 1.095261 1.816998 22 H 2.838544 3.039561 2.067314 1.095754 1.813851 21 22 21 H 0.000000 22 H 1.808092 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2673028 0.7664604 0.6063467 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3382451512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000370 0.000005 0.000200 Rot= 1.000000 0.000061 0.000010 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206111791539 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.64D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.74D-08 NDo= 69 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 -0.000116388 -0.000051663 -0.000177160 2 1 -0.000017675 -0.000010274 -0.000026482 3 6 -0.000117363 0.000059758 0.000064296 4 1 -0.000015008 0.000010042 0.000019262 5 6 0.000026055 -0.000076452 -0.000129944 6 6 -0.000014100 0.000007337 0.000099279 7 1 0.000014551 -0.000009413 -0.000017809 8 1 0.000009196 -0.000008023 0.000014547 9 6 -0.000082959 0.000071935 0.000075680 10 8 -0.000157687 0.000163713 0.000049432 11 8 -0.000108272 0.000107749 0.000102330 12 6 -0.000118762 0.000128816 0.000030163 13 1 -0.000010157 0.000013183 0.000000282 14 1 -0.000006919 0.000012552 0.000002100 15 1 -0.000014265 0.000009635 0.000002560 16 6 -0.000015340 -0.000109258 -0.000130317 17 8 -0.000320800 -0.000114669 -0.000334107 18 8 0.000381193 -0.000116751 0.000078650 19 6 0.000529325 -0.000079369 0.000214135 20 1 0.000042468 0.000000315 0.000017643 21 1 0.000052009 0.000013365 0.000016155 22 1 0.000060897 -0.000022525 0.000029303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529325 RMS 0.000123591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.014083715 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 9.21006 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584049 1.778814 -0.448049 2 1 0 2.600694 1.906945 -0.736995 3 6 0 0.379440 2.190220 -0.873888 4 1 0 -0.004557 2.801764 -1.655420 5 6 0 1.027960 0.948249 0.706807 6 6 0 -0.392570 1.435924 0.207579 7 1 0 1.284458 1.334647 1.716776 8 1 0 -0.904189 2.087307 0.949494 9 6 0 -1.334673 0.371546 -0.292712 10 8 0 -1.262804 -0.352520 -1.254008 11 8 0 -2.409698 0.341240 0.567678 12 6 0 -3.422308 -0.671281 0.318384 13 1 0 -4.263546 -0.327258 0.928920 14 1 0 -3.673863 -0.707020 -0.746843 15 1 0 -3.036731 -1.636602 0.662146 16 6 0 1.262754 -0.539415 0.682741 17 8 0 0.947638 -1.339214 1.532267 18 8 0 1.930355 -0.894033 -0.459362 19 6 0 2.088899 -2.318608 -0.711290 20 1 0 2.935709 -2.350758 -1.404075 21 1 0 2.295060 -2.859783 0.218329 22 1 0 1.165027 -2.674616 -1.180650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064648 0.000000 3 C 1.342265 2.243425 0.000000 4 H 2.242284 2.903711 1.064064 0.000000 5 C 1.527339 2.340332 2.112265 3.175173 0.000000 6 C 2.110555 3.173911 1.527917 2.342400 1.582707 7 H 2.230136 2.842708 2.874474 3.896883 1.111365 8 H 2.870474 3.893710 2.232266 2.846992 2.256003 9 C 3.243989 4.247581 2.565838 3.087417 2.629383 10 O 3.646467 4.505452 3.050735 3.419623 3.283960 11 O 4.364440 5.409033 3.643642 4.096468 3.493610 12 C 5.626188 6.636085 4.905404 5.257278 4.751698 13 H 6.365999 7.408423 5.580782 5.882906 5.447594 14 H 5.823597 6.797277 4.983914 5.157605 5.192316 15 H 5.852282 6.804034 5.354829 5.853571 4.817174 16 C 2.599250 3.128963 3.264084 4.270427 1.506271 17 O 3.748169 4.291817 4.309215 5.311847 2.433172 18 O 2.695211 2.893425 3.477037 4.339741 2.359718 19 C 4.136791 4.256512 4.824751 5.611786 3.716039 20 H 4.449083 4.322646 5.237948 5.937745 4.356464 21 H 4.739849 4.871113 5.510451 6.391579 4.042927 22 H 4.532694 4.821687 4.937396 5.619970 4.087350 6 7 8 9 10 6 C 0.000000 7 H 2.258397 0.000000 8 H 1.111976 2.438319 0.000000 9 C 1.506900 3.438816 2.161534 0.000000 10 O 2.468213 4.261530 3.307080 1.205623 0.000000 11 O 2.323103 3.994256 2.336897 1.377269 2.261683 12 C 3.692141 5.304046 3.788011 2.412291 2.690258 13 H 4.314348 5.844912 4.137127 3.249463 3.710831 14 H 4.033610 5.901082 4.284497 2.615597 2.489195 15 H 4.079048 5.349135 4.300907 2.800253 2.909868 16 C 2.620656 2.140516 3.415621 2.920271 3.188161 17 O 3.354452 2.701301 3.938266 3.386176 3.690928 18 O 3.357006 3.181159 4.348322 3.505690 3.334810 19 C 4.593313 4.459698 5.579325 4.374126 3.923513 20 H 5.292810 5.103779 6.323016 5.184807 4.652202 21 H 5.067205 4.567264 5.936623 4.886472 4.594838 22 H 4.609754 4.948084 5.612048 4.039311 3.360338 11 12 13 14 15 11 O 0.000000 12 C 1.453522 0.000000 13 H 2.003531 1.094891 0.000000 14 H 2.103550 1.095110 1.816625 0.000000 15 H 2.077006 1.094845 1.814008 1.804247 0.000000 16 C 3.778319 4.701058 5.535847 5.142177 4.437321 17 O 3.876347 4.584329 5.342707 5.191558 4.089101 18 O 4.627826 5.413456 6.372830 5.614701 5.145982 19 C 5.380328 5.843570 6.856334 5.983970 5.350097 20 H 6.301432 6.797933 7.833690 6.842534 6.359979 21 H 5.701171 6.122732 7.066395 6.418254 5.488274 22 H 4.993065 5.225333 6.279314 5.241610 4.704056 16 17 18 19 20 16 C 0.000000 17 O 1.208582 0.000000 18 O 1.369615 2.265062 0.000000 19 C 2.406526 2.700970 1.455342 0.000000 20 H 3.230255 3.687513 2.006307 1.094566 0.000000 21 H 2.581752 2.419526 2.111030 1.095246 1.817067 22 H 2.835641 3.031579 2.067960 1.095709 1.813868 21 22 21 H 0.000000 22 H 1.807873 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2696661 0.7646504 0.6047863 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2362658159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000361 0.000025 0.000192 Rot= 1.000000 0.000059 0.000009 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206162566323 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.72D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.76D-08 NDo= 69 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 -0.000104808 -0.000051699 -0.000161385 2 1 -0.000015807 -0.000009607 -0.000023906 3 6 -0.000106124 0.000045477 0.000052260 4 1 -0.000013580 0.000008211 0.000016342 5 6 0.000022142 -0.000073120 -0.000118707 6 6 -0.000013017 0.000002735 0.000086677 7 1 0.000012997 -0.000008881 -0.000016141 8 1 0.000008406 -0.000007064 0.000012756 9 6 -0.000079371 0.000062033 0.000072181 10 8 -0.000153760 0.000136486 0.000054848 11 8 -0.000102971 0.000107613 0.000098906 12 6 -0.000119558 0.000131839 0.000036927 13 1 -0.000009685 0.000013729 0.000001443 14 1 -0.000007739 0.000012859 0.000002781 15 1 -0.000014452 0.000009872 0.000002863 16 6 -0.000015538 -0.000106943 -0.000121935 17 8 -0.000319029 -0.000113208 -0.000338103 18 8 0.000379118 -0.000094137 0.000090786 19 6 0.000505645 -0.000060670 0.000194583 20 1 0.000040613 0.000001514 0.000016039 21 1 0.000049310 0.000012332 0.000014656 22 1 0.000057207 -0.000019371 0.000026127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505645 RMS 0.000119000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.013735139 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 9.38722 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581659 1.777209 -0.452318 2 1 0 2.597418 1.903898 -0.745032 3 6 0 0.376142 2.191497 -0.872731 4 1 0 -0.009807 2.805290 -1.651530 5 6 0 1.028607 0.946165 0.703634 6 6 0 -0.393056 1.435903 0.209870 7 1 0 1.288968 1.332115 1.712888 8 1 0 -0.902234 2.085922 0.954564 9 6 0 -1.336914 0.373192 -0.290688 10 8 0 -1.266026 -0.349905 -1.252807 11 8 0 -2.411839 0.343564 0.569748 12 6 0 -3.425718 -0.667503 0.319515 13 1 0 -4.266862 -0.322538 0.929630 14 1 0 -3.676655 -0.702633 -0.745882 15 1 0 -3.041575 -1.633419 0.663237 16 6 0 1.262236 -0.541604 0.679270 17 8 0 0.940575 -1.342132 1.525682 18 8 0 1.938691 -0.895665 -0.457835 19 6 0 2.103171 -2.320249 -0.706120 20 1 0 2.949878 -2.350241 -1.399140 21 1 0 2.312207 -2.857677 0.225009 22 1 0 1.180921 -2.682306 -1.173946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064658 0.000000 3 C 1.342257 2.243454 0.000000 4 H 2.242281 2.903768 1.064061 0.000000 5 C 1.527326 2.340310 2.112224 3.175129 0.000000 6 C 2.110565 3.173924 1.527945 2.342416 1.582647 7 H 2.229774 2.842595 2.873537 3.895685 1.111458 8 H 2.871297 3.894782 2.232577 2.847040 2.256138 9 C 3.242755 4.245993 2.565068 3.086779 2.629195 10 O 3.643447 4.501517 3.049573 3.419403 3.282194 11 O 4.364400 5.408876 3.642587 4.094377 3.495385 12 C 5.625493 6.635023 4.904027 5.254879 4.753155 13 H 6.365840 7.408093 5.579101 5.879474 5.450016 14 H 5.821140 6.793967 4.981691 5.154755 5.192217 15 H 5.852448 6.803975 5.354435 5.852512 4.818949 16 C 2.599888 3.129189 3.265534 4.272285 1.506198 17 O 3.748835 4.293947 4.307842 5.310274 2.433068 18 O 2.696620 2.890321 3.484863 4.349554 2.360000 19 C 4.138303 4.253141 4.833864 5.624022 3.716390 20 H 4.450206 4.318539 5.246771 5.950036 4.356515 21 H 4.740743 4.867743 5.517929 6.401745 4.043010 22 H 4.535263 4.819096 4.948975 5.635568 4.088313 6 7 8 9 10 6 C 0.000000 7 H 2.258105 0.000000 8 H 1.111915 2.438165 0.000000 9 C 1.506911 3.439347 2.161722 0.000000 10 O 2.467916 4.260578 3.307277 1.205640 0.000000 11 O 2.323402 3.997495 2.337263 1.377203 2.261746 12 C 3.692340 5.307374 3.788483 2.412156 2.690230 13 H 4.314689 5.849668 4.137876 3.249278 3.710633 14 H 4.033462 5.902809 4.285436 2.615146 2.488478 15 H 4.079330 5.352547 4.300599 2.800416 2.910534 16 C 2.621233 2.140071 3.415349 2.921173 3.187754 17 O 3.350733 2.703335 3.933659 3.380605 3.684237 18 O 3.364385 3.177606 4.353801 3.516749 3.346646 19 C 4.602051 4.455815 5.586114 4.388781 3.941143 20 H 5.300850 5.099321 6.329157 5.198302 4.668683 21 H 5.074792 4.562363 5.941722 4.901076 4.612658 22 H 4.620822 4.945812 5.621929 4.056563 3.381399 11 12 13 14 15 11 O 0.000000 12 C 1.453556 0.000000 13 H 2.003577 1.094881 0.000000 14 H 2.103609 1.095114 1.816633 0.000000 15 H 2.076962 1.094854 1.814030 1.804247 0.000000 16 C 3.780786 4.703423 5.539097 5.142921 4.440170 17 O 3.872216 4.579790 5.339687 5.185343 4.084872 18 O 4.638828 5.425239 6.384545 5.626041 5.157919 19 C 5.395280 5.861067 6.873416 6.002054 5.367987 20 H 6.315149 6.814221 7.849591 6.859468 6.376891 21 H 5.716940 6.142441 7.085730 6.438425 5.509431 22 H 5.010417 5.245091 6.298562 5.262926 4.722804 16 17 18 19 20 16 C 0.000000 17 O 1.208604 0.000000 18 O 1.369656 2.264930 0.000000 19 C 2.406253 2.699866 1.455383 0.000000 20 H 3.230958 3.688924 2.006077 1.094573 0.000000 21 H 2.583213 2.422808 2.110754 1.095229 1.817134 22 H 2.832600 3.023544 2.068602 1.095669 1.813887 21 22 21 H 0.000000 22 H 1.807661 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2722132 0.7628215 0.6032431 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1380566925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000354 0.000042 0.000186 Rot= 1.000000 0.000058 0.000007 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206211192454 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=1.78D-08 NDo= 69 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 -0.000094627 -0.000051342 -0.000147324 2 1 -0.000014144 -0.000009002 -0.000021639 3 6 -0.000096332 0.000033925 0.000042280 4 1 -0.000012327 0.000006724 0.000013887 5 6 0.000018680 -0.000070168 -0.000108805 6 6 -0.000012179 -0.000000774 0.000075919 7 1 0.000011648 -0.000008434 -0.000014651 8 1 0.000007702 -0.000006212 0.000011233 9 6 -0.000075916 0.000053658 0.000069195 10 8 -0.000148250 0.000111457 0.000060764 11 8 -0.000099089 0.000108767 0.000094371 12 6 -0.000119163 0.000133477 0.000042689 13 1 -0.000009200 0.000014009 0.000002458 14 1 -0.000008400 0.000012975 0.000003376 15 1 -0.000014361 0.000010036 0.000003149 16 6 -0.000015953 -0.000105024 -0.000114742 17 8 -0.000315785 -0.000111389 -0.000341610 18 8 0.000374366 -0.000074987 0.000100484 19 6 0.000483685 -0.000044882 0.000177522 20 1 0.000039007 0.000002531 0.000014795 21 1 0.000046713 0.000011353 0.000013453 22 1 0.000053925 -0.000016699 0.000023196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483685 RMS 0.000114923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.013617161 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.56439 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579388 1.775576 -0.456391 2 1 0 2.594306 1.900916 -0.752617 3 6 0 0.373043 2.192498 -0.871769 4 1 0 -0.014721 2.808319 -1.648056 5 6 0 1.029174 0.944106 0.700597 6 6 0 -0.393522 1.435798 0.211964 7 1 0 1.293179 1.329581 1.709174 8 1 0 -0.900328 2.084642 0.959216 9 6 0 -1.339144 0.374674 -0.288668 10 8 0 -1.269245 -0.347708 -1.251417 11 8 0 -2.413993 0.346017 0.571794 12 6 0 -3.429245 -0.663538 0.320847 13 1 0 -4.270149 -0.317556 0.930698 14 1 0 -3.679768 -0.698054 -0.744672 15 1 0 -3.046547 -1.630075 0.664465 16 6 0 1.261686 -0.543764 0.675827 17 8 0 0.933278 -1.345178 1.518824 18 8 0 1.947273 -0.897013 -0.456106 19 6 0 2.117379 -2.321524 -0.701198 20 1 0 2.964050 -2.349340 -1.394364 21 1 0 2.329030 -2.855538 0.231279 22 1 0 1.196745 -2.689236 -1.167711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064668 0.000000 3 C 1.342249 2.243485 0.000000 4 H 2.242277 2.903827 1.064058 0.000000 5 C 1.527317 2.340289 2.112185 3.175087 0.000000 6 C 2.110574 3.173936 1.527971 2.342431 1.582589 7 H 2.229462 2.842493 2.872724 3.894646 1.111538 8 H 2.872012 3.895714 2.232848 2.847082 2.256254 9 C 3.241679 4.244607 2.564385 3.086204 2.629035 10 O 3.640757 4.498015 3.048588 3.419307 3.280529 11 O 4.364389 5.408773 3.641556 4.092330 3.497098 12 C 5.624925 6.634147 4.902720 5.252556 4.754601 13 H 6.365713 7.407828 5.577499 5.876201 5.452299 14 H 5.818993 6.791076 4.979631 5.152022 5.192266 15 H 5.852696 6.804061 5.354033 5.851416 4.820707 16 C 2.600421 3.129343 3.266783 4.273887 1.506132 17 O 3.749405 4.295996 4.306269 5.308424 2.433005 18 O 2.697790 2.887036 3.492285 4.358859 2.360209 19 C 4.139516 4.249600 4.842334 5.635395 3.716660 20 H 4.451069 4.314305 5.254971 5.961450 4.356535 21 H 4.741527 4.864389 5.524968 6.411268 4.043165 22 H 4.537283 4.816116 4.959576 5.649911 4.088989 6 7 8 9 10 6 C 0.000000 7 H 2.257849 0.000000 8 H 1.111861 2.438037 0.000000 9 C 1.506923 3.439817 2.161889 0.000000 10 O 2.467644 4.259626 3.307464 1.205656 0.000000 11 O 2.323661 4.000519 2.337540 1.377141 2.261813 12 C 3.692517 5.310486 3.788856 2.412036 2.690234 13 H 4.314982 5.854034 4.138486 3.249128 3.710520 14 H 4.033347 5.904478 4.286248 2.614806 2.488002 15 H 4.079568 5.355764 4.300262 2.800484 2.910991 16 C 2.621745 2.139677 3.415132 2.922002 3.187212 17 O 3.346955 2.705568 3.929241 3.374732 3.676994 18 O 3.371594 3.173956 4.359155 3.527855 3.358607 19 C 4.610418 4.451939 5.592658 4.403091 3.958271 20 H 5.308564 5.094920 6.335057 5.211553 4.684842 21 H 5.082148 4.557673 5.946765 4.915294 4.629815 22 H 4.631237 4.943344 5.631291 4.073204 3.401597 11 12 13 14 15 11 O 0.000000 12 C 1.453587 0.000000 13 H 2.003612 1.094871 0.000000 14 H 2.103653 1.095117 1.816643 0.000000 15 H 2.076933 1.094863 1.814052 1.804244 0.000000 16 C 3.783272 4.705868 5.542322 5.143889 4.443093 17 O 3.867974 4.575084 5.336437 5.179032 4.080454 18 O 4.649983 5.437381 6.396510 5.637947 5.170233 19 C 5.410140 5.878650 6.890536 6.020337 5.386026 20 H 6.328828 6.830673 7.865602 6.876711 6.394012 21 H 5.732554 6.162030 7.104907 6.458550 5.530483 22 H 5.027530 5.264887 6.317841 5.284330 4.741753 16 17 18 19 20 16 C 0.000000 17 O 1.208619 0.000000 18 O 1.369704 2.264815 0.000000 19 C 2.406000 2.698859 1.455417 0.000000 20 H 3.231693 3.690398 2.005846 1.094580 0.000000 21 H 2.584791 2.426331 2.110464 1.095208 1.817196 22 H 2.829470 3.015522 2.069236 1.095634 1.813909 21 22 21 H 0.000000 22 H 1.807457 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2749256 0.7609853 0.6017182 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0437493569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000347 0.000057 0.000181 Rot= 1.000000 0.000056 0.000006 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206257912811 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.21D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.87D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=1.80D-08 NDo= 69 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 -0.000085810 -0.000050635 -0.000134911 2 1 -0.000012694 -0.000008445 -0.000019660 3 6 -0.000087879 0.000024641 0.000034116 4 1 -0.000011239 0.000005514 0.000011851 5 6 0.000015694 -0.000067517 -0.000100144 6 6 -0.000011514 -0.000003475 0.000066835 7 1 0.000010486 -0.000008054 -0.000013340 8 1 0.000007084 -0.000005479 0.000009943 9 6 -0.000072618 0.000046519 0.000066628 10 8 -0.000141761 0.000088795 0.000066796 11 8 -0.000096229 0.000110617 0.000089177 12 6 -0.000117991 0.000134103 0.000047375 13 1 -0.000008729 0.000014106 0.000003310 14 1 -0.000008919 0.000012958 0.000003878 15 1 -0.000014098 0.000010135 0.000003404 16 6 -0.000016389 -0.000103366 -0.000108542 17 8 -0.000311151 -0.000109217 -0.000344432 18 8 0.000367733 -0.000058911 0.000108162 19 6 0.000463213 -0.000031669 0.000162701 20 1 0.000037602 0.000003376 0.000013851 21 1 0.000044213 0.000010426 0.000012491 22 1 0.000050994 -0.000014423 0.000020512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463213 RMS 0.000111254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.013724244 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.74156 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577224 1.773927 -0.460279 2 1 0 2.591345 1.898004 -0.759782 3 6 0 0.370120 2.193263 -0.870972 4 1 0 -0.019334 2.810920 -1.644948 5 6 0 1.029668 0.942072 0.697686 6 6 0 -0.393971 1.435622 0.213884 7 1 0 1.297121 1.327040 1.705623 8 1 0 -0.898469 2.083458 0.963498 9 6 0 -1.341354 0.376009 -0.286651 10 8 0 -1.272430 -0.345918 -1.249830 11 8 0 -2.416173 0.348609 0.573794 12 6 0 -3.432863 -0.659415 0.322355 13 1 0 -4.273401 -0.312368 0.932090 14 1 0 -3.683164 -0.693331 -0.743236 15 1 0 -3.051592 -1.626580 0.665820 16 6 0 1.261107 -0.545896 0.672405 17 8 0 0.925792 -1.348336 1.511711 18 8 0 1.956045 -0.898106 -0.454202 19 6 0 2.131501 -2.322473 -0.696502 20 1 0 2.978234 -2.348104 -1.389687 21 1 0 2.345477 -2.853385 0.237190 22 1 0 1.212497 -2.695473 -1.161956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064678 0.000000 3 C 1.342241 2.243519 0.000000 4 H 2.242274 2.903889 1.064055 0.000000 5 C 1.527312 2.340268 2.112149 3.175048 0.000000 6 C 2.110581 3.173946 1.527995 2.342446 1.582531 7 H 2.229192 2.842401 2.872023 3.893749 1.111606 8 H 2.872630 3.896523 2.233083 2.847116 2.256353 9 C 3.240743 4.243400 2.563784 3.085693 2.628896 10 O 3.638360 4.494897 3.047777 3.419356 3.278932 11 O 4.364408 5.408723 3.640540 4.090309 3.498767 12 C 5.624468 6.633438 4.901478 5.250304 4.756030 13 H 6.365620 7.407625 5.575976 5.873086 5.454457 14 H 5.817139 6.788575 4.977736 5.149419 5.192455 15 H 5.852989 6.804247 5.353601 5.850269 4.822413 16 C 2.600861 3.129431 3.267852 4.275261 1.506071 17 O 3.749884 4.297962 4.304517 5.306332 2.432981 18 O 2.698759 2.883612 3.499345 4.367707 2.360354 19 C 4.140473 4.245927 4.850234 5.646004 3.716860 20 H 4.451715 4.309977 5.262636 5.972110 4.356523 21 H 4.742224 4.861081 5.531610 6.420212 4.043378 22 H 4.538822 4.812795 4.969306 5.663131 4.089429 6 7 8 9 10 6 C 0.000000 7 H 2.257624 0.000000 8 H 1.111814 2.437936 0.000000 9 C 1.506934 3.440228 2.162037 0.000000 10 O 2.467395 4.258649 3.307648 1.205671 0.000000 11 O 2.323883 4.003363 2.337733 1.377081 2.261884 12 C 3.692670 5.313397 3.789138 2.411929 2.690263 13 H 4.315236 5.858048 4.138977 3.249014 3.710488 14 H 4.033276 5.906103 4.286960 2.614581 2.487764 15 H 4.079740 5.358765 4.299876 2.800442 2.911224 16 C 2.622201 2.139328 3.414967 2.922755 3.186501 17 O 3.343135 2.707974 3.925006 3.368593 3.669214 18 O 3.378639 3.170220 4.364383 3.538966 3.370607 19 C 4.618451 4.448072 5.598977 4.417069 3.974882 20 H 5.315994 5.090557 6.340745 5.224588 4.700687 21 H 5.089273 4.553164 5.951733 4.929109 4.646275 22 H 4.641080 4.940727 5.640204 4.089292 3.420964 11 12 13 14 15 11 O 0.000000 12 C 1.453614 0.000000 13 H 2.003637 1.094861 0.000000 14 H 2.103681 1.095118 1.816653 0.000000 15 H 2.076920 1.094872 1.814075 1.804238 0.000000 16 C 3.785796 4.708373 5.545516 5.145055 4.446042 17 O 3.863682 4.570235 5.332991 5.172648 4.075847 18 O 4.661262 5.449802 6.408657 5.650323 5.182813 19 C 5.424912 5.896268 6.907648 6.038760 5.404132 20 H 6.342487 6.847257 7.881692 6.894229 6.411279 21 H 5.747989 6.181422 7.123847 6.478548 5.551318 22 H 5.044453 5.284702 6.337135 5.305789 4.760856 16 17 18 19 20 16 C 0.000000 17 O 1.208628 0.000000 18 O 1.369756 2.264716 0.000000 19 C 2.405768 2.697940 1.455444 0.000000 20 H 3.232445 3.691905 2.005617 1.094586 0.000000 21 H 2.586461 2.430038 2.110165 1.095186 1.817255 22 H 2.826291 3.007569 2.069857 1.095602 1.813933 21 22 21 H 0.000000 22 H 1.807260 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2777861 0.7591498 0.6002113 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9533021213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000341 0.000070 0.000176 Rot= 1.000000 0.000055 0.000005 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206302923806 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=7.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=1.82D-08 NDo= 69 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 -0.000078270 -0.000049639 -0.000124040 2 1 -0.000011448 -0.000007933 -0.000017945 3 6 -0.000080650 0.000017218 0.000027525 4 1 -0.000010302 0.000004529 0.000010181 5 6 0.000013178 -0.000065121 -0.000092595 6 6 -0.000010963 -0.000005579 0.000059244 7 1 0.000009494 -0.000007724 -0.000012202 8 1 0.000006548 -0.000004863 0.000008855 9 6 -0.000069493 0.000040382 0.000064402 10 8 -0.000134772 0.000068564 0.000072655 11 8 -0.000094071 0.000112699 0.000083663 12 6 -0.000116353 0.000134018 0.000050978 13 1 -0.000008289 0.000014080 0.000003996 14 1 -0.000009313 0.000012855 0.000004284 15 1 -0.000013740 0.000010180 0.000003615 16 6 -0.000016718 -0.000101857 -0.000103167 17 8 -0.000305220 -0.000106715 -0.000346425 18 8 0.000359803 -0.000045527 0.000114170 19 6 0.000444046 -0.000020699 0.000149861 20 1 0.000036352 0.000004060 0.000013156 21 1 0.000041808 0.000009549 0.000011718 22 1 0.000048373 -0.000012476 0.000018072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444046 RMS 0.000107902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 19 Maximum DWI gradient std dev = 0.014025221 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.91873 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575155 1.772269 -0.463996 2 1 0 2.588519 1.895164 -0.766570 3 6 0 0.367353 2.193827 -0.870315 4 1 0 -0.023683 2.813156 -1.642151 5 6 0 1.030099 0.940059 0.694889 6 6 0 -0.394405 1.435386 0.215653 7 1 0 1.300824 1.324489 1.702222 8 1 0 -0.896656 2.082357 0.967459 9 6 0 -1.343541 0.377208 -0.284632 10 8 0 -1.275560 -0.344517 -1.248048 11 8 0 -2.418388 0.351341 0.575735 12 6 0 -3.436555 -0.655157 0.324015 13 1 0 -4.276616 -0.307013 0.933766 14 1 0 -3.686808 -0.688495 -0.741604 15 1 0 -3.056672 -1.622948 0.667287 16 6 0 1.260504 -0.548002 0.668994 17 8 0 0.918161 -1.351590 1.504361 18 8 0 1.964960 -0.898974 -0.452142 19 6 0 2.145521 -2.323138 -0.692008 20 1 0 2.992439 -2.346580 -1.385054 21 1 0 2.361512 -2.851237 0.242787 22 1 0 1.228177 -2.701083 -1.156681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064688 0.000000 3 C 1.342234 2.243555 0.000000 4 H 2.242270 2.903953 1.064052 0.000000 5 C 1.527309 2.340248 2.112115 3.175012 0.000000 6 C 2.110587 3.173955 1.528017 2.342461 1.582474 7 H 2.228961 2.842316 2.871422 3.892978 1.111665 8 H 2.873163 3.897222 2.233284 2.847141 2.256440 9 C 3.239931 4.242352 2.563257 3.085243 2.628770 10 O 3.636220 4.492115 3.047135 3.419563 3.277378 11 O 4.364455 5.408723 3.639528 4.088296 3.500407 12 C 5.624108 6.632874 4.900290 5.248114 4.757442 13 H 6.365561 7.407482 5.574527 5.870114 5.456507 14 H 5.815555 6.786431 4.975999 5.146944 5.192775 15 H 5.853300 6.804501 5.353124 5.849064 4.824051 16 C 2.601218 3.129462 3.268765 4.276437 1.506016 17 O 3.750276 4.299842 4.302611 5.304028 2.432989 18 O 2.699561 2.880087 3.506086 4.376155 2.360443 19 C 4.141216 4.242155 4.857638 5.655946 3.717002 20 H 4.452186 4.305586 5.269851 5.982137 4.356483 21 H 4.742858 4.857845 5.537900 6.428645 4.043635 22 H 4.539943 4.809179 4.978269 5.675355 4.089678 6 7 8 9 10 6 C 0.000000 7 H 2.257429 0.000000 8 H 1.111773 2.437860 0.000000 9 C 1.506946 3.440581 2.162168 0.000000 10 O 2.467166 4.257632 3.307833 1.205686 0.000000 11 O 2.324074 4.006062 2.337848 1.377025 2.261958 12 C 3.692802 5.316128 3.789339 2.411833 2.690312 13 H 4.315461 5.861754 4.139366 3.248935 3.710532 14 H 4.033253 5.907696 4.287595 2.614469 2.487755 15 H 4.079834 5.361553 4.299425 2.800284 2.911229 16 C 2.622607 2.139021 3.414851 2.923435 3.185605 17 O 3.339286 2.710531 3.920946 3.362222 3.660924 18 O 3.385527 3.166410 4.369491 3.550054 3.382582 19 C 4.626183 4.444213 5.605092 4.430731 3.990980 20 H 5.323180 5.086215 6.346248 5.237431 4.716233 21 H 5.096169 4.548812 5.956605 4.942514 4.662030 22 H 4.650424 4.937999 5.648733 4.104884 3.439542 11 12 13 14 15 11 O 0.000000 12 C 1.453638 0.000000 13 H 2.003653 1.094853 0.000000 14 H 2.103694 1.095118 1.816664 0.000000 15 H 2.076922 1.094881 1.814099 1.804231 0.000000 16 C 3.788372 4.710929 5.548682 5.146399 4.448991 17 O 3.859389 4.565280 5.329392 5.166217 4.071072 18 O 4.672640 5.462438 6.420936 5.663089 5.195580 19 C 5.439603 5.913885 6.924720 6.057275 5.422248 20 H 6.356141 6.863949 7.897843 6.911991 6.428647 21 H 5.763228 6.200559 7.142496 6.498357 5.571859 22 H 5.061224 5.304526 6.356436 5.327276 4.780080 16 17 18 19 20 16 C 0.000000 17 O 1.208632 0.000000 18 O 1.369813 2.264632 0.000000 19 C 2.405554 2.697102 1.455465 0.000000 20 H 3.233203 3.693421 2.005393 1.094593 0.000000 21 H 2.588196 2.433879 2.109860 1.095163 1.817310 22 H 2.823100 2.999731 2.070463 1.095575 1.813960 21 22 21 H 0.000000 22 H 1.807071 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2807792 0.7573200 0.5987217 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8665401051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000335 0.000082 0.000173 Rot= 1.000000 0.000053 0.000004 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206346382187 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.01D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.84D-08 NDo= 69 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 -0.000071881 -0.000048423 -0.000114566 2 1 -0.000010393 -0.000007457 -0.000016464 3 6 -0.000074508 0.000011306 0.000022273 4 1 -0.000009506 0.000003725 0.000008824 5 6 0.000011099 -0.000062915 -0.000086044 6 6 -0.000010497 -0.000007259 0.000052954 7 1 0.000008651 -0.000007437 -0.000011223 8 1 0.000006086 -0.000004360 0.000007943 9 6 -0.000066546 0.000035062 0.000062448 10 8 -0.000127650 0.000050742 0.000078132 11 8 -0.000092374 0.000114689 0.000078082 12 6 -0.000114467 0.000133439 0.000053538 13 1 -0.000007889 0.000013979 0.000004518 14 1 -0.000009596 0.000012699 0.000004597 15 1 -0.000013345 0.000010185 0.000003776 16 6 -0.000016856 -0.000100426 -0.000098475 17 8 -0.000298095 -0.000103938 -0.000347489 18 8 0.000350987 -0.000034465 0.000118781 19 6 0.000426038 -0.000011672 0.000138765 20 1 0.000035219 0.000004600 0.000012668 21 1 0.000039498 0.000008726 0.000011088 22 1 0.000046026 -0.000010801 0.000015874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426038 RMS 0.000104789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.014474443 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09591 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573167 1.770612 -0.467561 2 1 0 2.585809 1.892397 -0.773023 3 6 0 0.364716 2.194223 -0.869773 4 1 0 -0.027808 2.815084 -1.639616 5 6 0 1.030475 0.938067 0.692192 6 6 0 -0.394826 1.435096 0.217296 7 1 0 1.304322 1.321927 1.698953 8 1 0 -0.894885 2.081325 0.971147 9 6 0 -1.345703 0.378286 -0.282609 10 8 0 -1.278621 -0.343478 -1.246075 11 8 0 -2.420645 0.354211 0.577607 12 6 0 -3.440308 -0.650780 0.325800 13 1 0 -4.279800 -0.301519 0.935681 14 1 0 -3.690667 -0.683569 -0.739809 15 1 0 -3.061771 -1.619188 0.668849 16 6 0 1.259885 -0.550086 0.665590 17 8 0 0.910429 -1.354925 1.496796 18 8 0 1.973981 -0.899648 -0.449948 19 6 0 2.159430 -2.323556 -0.687691 20 1 0 3.006675 -2.344811 -1.380417 21 1 0 2.377107 -2.849108 0.248120 22 1 0 1.243787 -2.706128 -1.151878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064698 0.000000 3 C 1.342227 2.243594 0.000000 4 H 2.242266 2.904019 1.064050 0.000000 5 C 1.527309 2.340227 2.112084 3.174977 0.000000 6 C 2.110592 3.173963 1.528037 2.342475 1.582419 7 H 2.228762 2.842237 2.870908 3.892317 1.111714 8 H 2.873622 3.897827 2.233456 2.847157 2.256516 9 C 3.239226 4.241441 2.562796 3.084850 2.628653 10 O 3.634303 4.489625 3.046652 3.419930 3.275845 11 O 4.364528 5.408770 3.638515 4.086274 3.502035 12 C 5.623833 6.632439 4.899148 5.245972 4.758843 13 H 6.365535 7.407396 5.573143 5.867265 5.458469 14 H 5.814213 6.784604 4.974405 5.144585 5.193218 15 H 5.853616 6.804806 5.352595 5.847795 4.825617 16 C 2.601503 3.129441 3.269541 4.277440 1.505967 17 O 3.750587 4.301636 4.300570 5.301541 2.433025 18 O 2.700231 2.876495 3.512552 4.384256 2.360483 19 C 4.141784 4.238318 4.864615 5.665315 3.717096 20 H 4.452523 4.301161 5.276698 5.991643 4.356416 21 H 4.743451 4.854705 5.543879 6.436632 4.043923 22 H 4.540702 4.805307 4.986561 5.686705 4.089774 6 7 8 9 10 6 C 0.000000 7 H 2.257260 0.000000 8 H 1.111738 2.437806 0.000000 9 C 1.506957 3.440884 2.162287 0.000000 10 O 2.466956 4.256567 3.308020 1.205699 0.000000 11 O 2.324237 4.008649 2.337893 1.376971 2.262035 12 C 3.692914 5.318706 3.789466 2.411744 2.690374 13 H 4.315661 5.865201 4.139669 3.248891 3.710646 14 H 4.033281 5.909272 4.288171 2.614464 2.487957 15 H 4.079846 5.364144 4.298904 2.800011 2.911012 16 C 2.622973 2.138748 3.414780 2.924046 3.184520 17 O 3.335420 2.713219 3.917050 3.355657 3.652164 18 O 3.392269 3.162532 4.374482 3.561098 3.394490 19 C 4.633648 4.440363 5.611021 4.444097 4.006582 20 H 5.330160 5.081879 6.351591 5.250109 4.731506 21 H 5.102840 4.544592 5.961365 4.955509 4.677088 22 H 4.659338 4.935193 5.656930 4.120036 3.457388 11 12 13 14 15 11 O 0.000000 12 C 1.453660 0.000000 13 H 2.003661 1.094845 0.000000 14 H 2.103694 1.095116 1.816675 0.000000 15 H 2.076938 1.094891 1.814123 1.804221 0.000000 16 C 3.791015 4.713535 5.551833 5.147906 4.451932 17 O 3.855140 4.560259 5.325691 5.159768 4.066166 18 O 4.684097 5.475239 6.433312 5.676173 5.208478 19 C 5.454218 5.931476 6.941732 6.075846 5.440338 20 H 6.369802 6.880735 7.914043 6.929971 6.446089 21 H 5.778256 6.219406 7.160822 6.517933 5.592058 22 H 5.077879 5.324353 6.375740 5.348774 4.799408 16 17 18 19 20 16 C 0.000000 17 O 1.208631 0.000000 18 O 1.369873 2.264560 0.000000 19 C 2.405358 2.696336 1.455482 0.000000 20 H 3.233954 3.694926 2.005176 1.094599 0.000000 21 H 2.589975 2.437811 2.109551 1.095139 1.817361 22 H 2.819923 2.992047 2.071052 1.095551 1.813988 21 22 21 H 0.000000 22 H 1.806890 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838914 0.7554985 0.5972480 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7831885421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000329 0.000092 0.000170 Rot= 1.000000 0.000052 0.000003 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206388410833 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=7.97D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.09D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=1.86D-08 NDo= 69 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 -0.000066511 -0.000047046 -0.000106338 2 1 -0.000009509 -0.000007017 -0.000015190 3 6 -0.000069322 0.000006616 0.000018146 4 1 -0.000008828 0.000003069 0.000007730 5 6 0.000009415 -0.000060883 -0.000080358 6 6 -0.000010084 -0.000008635 0.000047783 7 1 0.000007936 -0.000007180 -0.000010386 8 1 0.000005689 -0.000003955 0.000007180 9 6 -0.000063788 0.000030422 0.000060696 10 8 -0.000120656 0.000035242 0.000083076 11 8 -0.000090958 0.000116365 0.000072612 12 6 -0.000112480 0.000132527 0.000055137 13 1 -0.000007533 0.000013833 0.000004889 14 1 -0.000009782 0.000012511 0.000004822 15 1 -0.000012950 0.000010161 0.000003884 16 6 -0.000016763 -0.000099016 -0.000094337 17 8 -0.000289887 -0.000100933 -0.000347565 18 8 0.000341569 -0.000025396 0.000122217 19 6 0.000409062 -0.000004315 0.000129185 20 1 0.000034167 0.000005016 0.000012350 21 1 0.000037285 0.000007962 0.000010563 22 1 0.000043928 -0.000009348 0.000013906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409062 RMS 0.000101850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.015025458 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27310 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571248 1.768960 -0.470992 2 1 0 2.583197 1.889702 -0.779187 3 6 0 0.362188 2.194479 -0.869323 4 1 0 -0.031749 2.816754 -1.637296 5 6 0 1.030807 0.936092 0.689582 6 6 0 -0.395237 1.434759 0.218835 7 1 0 1.307645 1.319352 1.695800 8 1 0 -0.893151 2.080346 0.974607 9 6 0 -1.347840 0.379254 -0.280577 10 8 0 -1.281607 -0.342773 -1.243920 11 8 0 -2.422946 0.357212 0.579407 12 6 0 -3.444117 -0.646295 0.327683 13 1 0 -4.282963 -0.295903 0.937790 14 1 0 -3.694710 -0.678565 -0.737883 15 1 0 -3.066883 -1.615309 0.670489 16 6 0 1.259259 -0.552148 0.662187 17 8 0 0.902635 -1.358327 1.489032 18 8 0 1.983077 -0.900153 -0.447634 19 6 0 2.173222 -2.323763 -0.683525 20 1 0 3.020951 -2.342838 -1.375732 21 1 0 2.392252 -2.847014 0.253230 22 1 0 1.259335 -2.710666 -1.147531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064708 0.000000 3 C 1.342221 2.243633 0.000000 4 H 2.242262 2.904087 1.064047 0.000000 5 C 1.527311 2.340207 2.112054 3.174945 0.000000 6 C 2.110596 3.173971 1.528056 2.342489 1.582364 7 H 2.228592 2.842164 2.870469 3.891750 1.111757 8 H 2.874018 3.898350 2.233602 2.847165 2.256584 9 C 3.238613 4.240650 2.562393 3.084507 2.628543 10 O 3.632577 4.487386 3.046315 3.420453 3.274322 11 O 4.364625 5.408860 3.637491 4.084231 3.503662 12 C 5.623631 6.632115 4.898038 5.243864 4.760238 13 H 6.365540 7.407363 5.571811 5.864513 5.460363 14 H 5.813082 6.783054 4.972935 5.142322 5.193774 15 H 5.853932 6.805150 5.352012 5.846460 4.827119 16 C 2.601726 3.129377 3.270202 4.278297 1.505921 17 O 3.750822 4.303347 4.298413 5.298896 2.433086 18 O 2.700798 2.872866 3.518785 4.392063 2.360481 19 C 4.142212 4.234444 4.871229 5.674195 3.717147 20 H 4.452760 4.296730 5.283248 6.000731 4.356326 21 H 4.744023 4.851682 5.549588 6.444232 4.044233 22 H 4.541150 4.801216 4.994269 5.697292 4.089750 6 7 8 9 10 6 C 0.000000 7 H 2.257112 0.000000 8 H 1.111707 2.437772 0.000000 9 C 1.506968 3.441141 2.162393 0.000000 10 O 2.466763 4.255449 3.308213 1.205711 0.000000 11 O 2.324375 4.011154 2.337873 1.376921 2.262113 12 C 3.693007 5.321161 3.789527 2.411661 2.690448 13 H 4.315842 5.868434 4.139896 3.248877 3.710821 14 H 4.033357 5.910841 4.288701 2.614558 2.488352 15 H 4.079779 5.366563 4.298310 2.799629 2.910588 16 C 2.623303 2.138507 3.414748 2.924600 3.183251 17 O 3.331547 2.716018 3.913305 3.348932 3.642979 18 O 3.398878 3.158595 4.379364 3.572086 3.406304 19 C 4.640875 4.436518 5.616780 4.457190 4.021717 20 H 5.336967 5.077535 6.356795 5.262649 4.746540 21 H 5.109291 4.540483 5.965998 4.968102 4.691473 22 H 4.667881 4.932334 5.664845 4.134800 3.474564 11 12 13 14 15 11 O 0.000000 12 C 1.453679 0.000000 13 H 2.003661 1.094837 0.000000 14 H 2.103681 1.095112 1.816687 0.000000 15 H 2.076967 1.094901 1.814148 1.804208 0.000000 16 C 3.793735 4.716196 5.554984 5.149563 4.454873 17 O 3.850972 4.555214 5.321940 5.153331 4.061174 18 O 4.695617 5.488169 6.445756 5.689518 5.221470 19 C 5.468764 5.949028 6.958678 6.094445 5.458385 20 H 6.383483 6.897607 7.930289 6.948148 6.463594 21 H 5.793063 6.237941 7.178808 6.537246 5.611894 22 H 5.094446 5.344188 6.395053 5.370271 4.818834 16 17 18 19 20 16 C 0.000000 17 O 1.208626 0.000000 18 O 1.369935 2.264498 0.000000 19 C 2.405179 2.695637 1.455495 0.000000 20 H 3.234693 3.696403 2.004966 1.094605 0.000000 21 H 2.591780 2.441793 2.109242 1.095114 1.817408 22 H 2.816785 2.984547 2.071622 1.095530 1.814019 21 22 21 H 0.000000 22 H 1.806716 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2871108 0.7536860 0.5957881 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7029047795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000323 0.000101 0.000167 Rot= 1.000000 0.000050 0.000002 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206429104445 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.69D-05 Max=7.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.16D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=1.88D-08 NDo= 69 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 -0.000062020 -0.000045564 -0.000099192 2 1 -0.000008773 -0.000006609 -0.000014094 3 6 -0.000064960 0.000002910 0.000014949 4 1 -0.000008259 0.000002532 0.000006856 5 6 0.000008074 -0.000058997 -0.000075416 6 6 -0.000009705 -0.000009788 0.000043555 7 1 0.000007332 -0.000006947 -0.000009674 8 1 0.000005350 -0.000003637 0.000006544 9 6 -0.000061215 0.000026347 0.000059095 10 8 -0.000113978 0.000021930 0.000087378 11 8 -0.000089685 0.000117595 0.000067365 12 6 -0.000110481 0.000131386 0.000055876 13 1 -0.000007220 0.000013664 0.000005124 14 1 -0.000009888 0.000012312 0.000004963 15 1 -0.000012580 0.000010115 0.000003940 16 6 -0.000016429 -0.000097590 -0.000090653 17 8 -0.000280706 -0.000097757 -0.000346623 18 8 0.000331739 -0.000018025 0.000124654 19 6 0.000393013 0.000001623 0.000120910 20 1 0.000033169 0.000005325 0.000012171 21 1 0.000035168 0.000007258 0.000010110 22 1 0.000042055 -0.000008084 0.000012160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393013 RMS 0.000099031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.015636621 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.45028 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569383 1.767318 -0.474307 2 1 0 2.580663 1.887079 -0.785104 3 6 0 0.359747 2.194617 -0.868945 4 1 0 -0.035543 2.818209 -1.635151 5 6 0 1.031103 0.934130 0.687046 6 6 0 -0.395640 1.434376 0.220289 7 1 0 1.310822 1.316765 1.692746 8 1 0 -0.891449 2.079405 0.977881 9 6 0 -1.349952 0.380123 -0.278535 10 8 0 -1.284517 -0.342371 -1.241596 11 8 0 -2.425293 0.360335 0.581135 12 6 0 -3.447979 -0.641711 0.329639 13 1 0 -4.286115 -0.290173 0.940049 14 1 0 -3.698913 -0.673491 -0.735857 15 1 0 -3.072013 -1.611321 0.672187 16 6 0 1.258636 -0.554193 0.658781 17 8 0 0.894818 -1.361784 1.481089 18 8 0 1.992226 -0.900514 -0.445214 19 6 0 2.186897 -2.323789 -0.679487 20 1 0 3.035274 -2.340694 -1.370964 21 1 0 2.406943 -2.844963 0.258158 22 1 0 1.274826 -2.714754 -1.143619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064718 0.000000 3 C 1.342216 2.243675 0.000000 4 H 2.242257 2.904155 1.064045 0.000000 5 C 1.527314 2.340187 2.112027 3.174915 0.000000 6 C 2.110599 3.173977 1.528073 2.342503 1.582309 7 H 2.228445 2.842093 2.870092 3.891263 1.111792 8 H 2.874360 3.898803 2.233726 2.847164 2.256644 9 C 3.238078 4.239960 2.562039 3.084208 2.628439 10 O 3.631015 4.485360 3.046110 3.421124 3.272799 11 O 4.364745 5.408988 3.636451 4.082153 3.505301 12 C 5.623492 6.631889 4.896952 5.241771 4.761637 13 H 6.365573 7.407376 5.570518 5.861830 5.462210 14 H 5.812134 6.781741 4.971567 5.140134 5.194435 15 H 5.854247 6.805531 5.351377 5.845057 4.828572 16 C 2.601896 3.129276 3.270766 4.279032 1.505881 17 O 3.750986 4.304976 4.296156 5.296118 2.433167 18 O 2.701290 2.869226 3.524822 4.399624 2.360443 19 C 4.142532 4.230557 4.877537 5.682664 3.717164 20 H 4.452931 4.292315 5.289567 6.009492 4.356213 21 H 4.744591 4.848793 5.555065 6.451501 4.044555 22 H 4.541334 4.796937 5.001474 5.707219 4.089633 6 7 8 9 10 6 C 0.000000 7 H 2.256983 0.000000 8 H 1.111681 2.437755 0.000000 9 C 1.506979 3.441360 2.162490 0.000000 10 O 2.466586 4.254278 3.308411 1.205723 0.000000 11 O 2.324493 4.013601 2.337795 1.376875 2.262193 12 C 3.693084 5.323520 3.789529 2.411584 2.690530 13 H 4.316007 5.871499 4.140058 3.248892 3.711049 14 H 4.033476 5.912417 4.289194 2.614740 2.488920 15 H 4.079639 5.368842 4.297646 2.799146 2.909973 16 C 2.623606 2.138291 3.414751 2.925105 3.181813 17 O 3.327674 2.718912 3.909700 3.342081 3.633417 18 O 3.405365 3.154601 4.384142 3.583010 3.418010 19 C 4.647892 4.432677 5.622383 4.470033 4.036422 20 H 5.343633 5.073171 6.361879 5.275079 4.761369 21 H 5.115530 4.536463 5.970493 4.980309 4.705221 22 H 4.676108 4.929443 5.672519 4.149228 3.491137 11 12 13 14 15 11 O 0.000000 12 C 1.453696 0.000000 13 H 2.003656 1.094829 0.000000 14 H 2.103656 1.095107 1.816699 0.000000 15 H 2.077008 1.094912 1.814173 1.804194 0.000000 16 C 3.796541 4.718921 5.558154 5.151363 4.457827 17 O 3.846914 4.550190 5.318190 5.146937 4.056149 18 O 4.707187 5.501200 6.458253 5.703076 5.234534 19 C 5.483246 5.966535 6.975555 6.113054 5.476383 20 H 6.397191 6.914562 7.946582 6.966506 6.481159 21 H 5.807646 6.256160 7.196454 6.556282 5.631363 22 H 5.110952 5.364036 6.414385 5.391763 4.838361 16 17 18 19 20 16 C 0.000000 17 O 1.208618 0.000000 18 O 1.370000 2.264447 0.000000 19 C 2.405016 2.694997 1.455504 0.000000 20 H 3.235413 3.697841 2.004765 1.094610 0.000000 21 H 2.593595 2.445792 2.108935 1.095089 1.817451 22 H 2.813705 2.977252 2.072172 1.095512 1.814052 21 22 21 H 0.000000 22 H 1.806550 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2904275 0.7518814 0.5943401 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6253030150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000317 0.000108 0.000165 Rot= 1.000000 0.000049 0.000002 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206468534416 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=7.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.23D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=1.89D-08 NDo= 69 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 -0.000058270 -0.000044018 -0.000092970 2 1 -0.000008166 -0.000006227 -0.000013150 3 6 -0.000061284 -0.000000013 0.000012519 4 1 -0.000007780 0.000002091 0.000006160 5 6 0.000007019 -0.000057221 -0.000071111 6 6 -0.000009366 -0.000010798 0.000040112 7 1 0.000006818 -0.000006733 -0.000009068 8 1 0.000005057 -0.000003394 0.000006012 9 6 -0.000058819 0.000022765 0.000057603 10 8 -0.000107737 0.000010645 0.000090969 11 8 -0.000088461 0.000118309 0.000062415 12 6 -0.000108517 0.000130086 0.000055867 13 1 -0.000006949 0.000013486 0.000005241 14 1 -0.000009925 0.000012109 0.000005028 15 1 -0.000012246 0.000010054 0.000003948 16 6 -0.000015856 -0.000096136 -0.000087335 17 8 -0.000270669 -0.000094463 -0.000344665 18 8 0.000321621 -0.000012086 0.000126229 19 6 0.000377794 0.000006359 0.000113760 20 1 0.000032201 0.000005543 0.000012106 21 1 0.000033149 0.000006617 0.000009705 22 1 0.000040385 -0.000006973 0.000010623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377794 RMS 0.000096288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016279196 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.62748 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567560 1.765688 -0.477523 2 1 0 2.578190 1.884525 -0.790813 3 6 0 0.357373 2.194659 -0.868623 4 1 0 -0.039222 2.819486 -1.633143 5 6 0 1.031370 0.932180 0.684574 6 6 0 -0.396035 1.433951 0.221679 7 1 0 1.313879 1.314165 1.689774 8 1 0 -0.889776 2.078485 0.981006 9 6 0 -1.352040 0.380902 -0.276479 10 8 0 -1.287355 -0.342242 -1.239116 11 8 0 -2.427687 0.363568 0.582793 12 6 0 -3.451893 -0.637033 0.331645 13 1 0 -4.289268 -0.284334 0.942417 14 1 0 -3.703253 -0.668347 -0.733758 15 1 0 -3.077171 -1.607229 0.673929 16 6 0 1.258024 -0.556222 0.655369 17 8 0 0.887011 -1.365286 1.472986 18 8 0 2.001407 -0.900754 -0.442701 19 6 0 2.200460 -2.323662 -0.675553 20 1 0 3.049655 -2.338411 -1.366082 21 1 0 2.421185 -2.842964 0.262943 22 1 0 1.290273 -2.718442 -1.140118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064728 0.000000 3 C 1.342210 2.243717 0.000000 4 H 2.242253 2.904224 1.064043 0.000000 5 C 1.527319 2.340166 2.112000 3.174886 0.000000 6 C 2.110601 3.173984 1.528090 2.342517 1.582255 7 H 2.228318 2.842024 2.869768 3.890841 1.111823 8 H 2.874656 3.899198 2.233831 2.847156 2.256699 9 C 3.237610 4.239356 2.561727 3.083945 2.628341 10 O 3.629591 4.483515 3.046024 3.421931 3.271272 11 O 4.364883 5.409150 3.635390 4.080032 3.506958 12 C 5.623409 6.631747 4.895879 5.239679 4.763049 13 H 6.365631 7.407430 5.569250 5.859189 5.464026 14 H 5.811338 6.780630 4.970279 5.137995 5.195191 15 H 5.854566 6.805948 5.350693 5.843588 4.829992 16 C 2.602023 3.129141 3.271249 4.279665 1.505843 17 O 3.751084 4.306523 4.293816 5.293227 2.433266 18 O 2.701731 2.865596 3.530700 4.406984 2.360374 19 C 4.142772 4.226678 4.883592 5.690793 3.717152 20 H 4.453064 4.287937 5.295713 6.018005 4.356080 21 H 4.745170 4.846050 5.560342 6.458489 4.044882 22 H 4.541293 4.792500 5.008251 5.716579 4.089447 6 7 8 9 10 6 C 0.000000 7 H 2.256869 0.000000 8 H 1.111657 2.437751 0.000000 9 C 1.506990 3.441548 2.162579 0.000000 10 O 2.466421 4.253057 3.308615 1.205733 0.000000 11 O 2.324593 4.016012 2.337667 1.376831 2.262273 12 C 3.693147 5.325812 3.789480 2.411511 2.690617 13 H 4.316159 5.874436 4.140163 3.248931 3.711323 14 H 4.033634 5.914006 4.289657 2.615000 2.489637 15 H 4.079436 5.371015 4.296916 2.798574 2.909188 16 C 2.623887 2.138097 3.414786 2.925573 3.180223 17 O 3.323808 2.721887 3.906223 3.335139 3.623532 18 O 3.411741 3.150557 4.388821 3.593868 3.429603 19 C 4.654725 4.428835 5.627845 4.482654 4.050739 20 H 5.350186 5.068776 6.366861 5.287422 4.776031 21 H 5.121565 4.532515 5.974842 4.992146 4.718375 22 H 4.684068 4.926537 5.679991 4.163368 3.507178 11 12 13 14 15 11 O 0.000000 12 C 1.453711 0.000000 13 H 2.003644 1.094822 0.000000 14 H 2.103622 1.095101 1.816712 0.000000 15 H 2.077060 1.094922 1.814199 1.804178 0.000000 16 C 3.799440 4.721721 5.561364 5.153301 4.460816 17 O 3.842994 4.545228 5.314492 5.140619 4.051144 18 O 4.718795 5.514313 6.470790 5.716806 5.247660 19 C 5.497671 5.984000 6.992371 6.131662 5.494339 20 H 6.410935 6.931602 7.962927 6.985035 6.498791 21 H 5.822003 6.274066 7.213769 6.575037 5.650476 22 H 5.127421 5.383911 6.433749 5.413254 4.857997 16 17 18 19 20 16 C 0.000000 17 O 1.208608 0.000000 18 O 1.370066 2.264404 0.000000 19 C 2.404867 2.694411 1.455510 0.000000 20 H 3.236110 3.699231 2.004574 1.094615 0.000000 21 H 2.595406 2.449781 2.108631 1.095065 1.817490 22 H 2.810696 2.970179 2.072702 1.095496 1.814086 21 22 21 H 0.000000 22 H 1.806391 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938327 0.7500829 0.5929017 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5499752676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000311 0.000115 0.000162 Rot= 1.000000 0.000048 0.000002 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206506753243 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=7.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.91D-08 NDo= 69 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 -0.000055144 -0.000042445 -0.000087531 2 1 -0.000007663 -0.000005874 -0.000012332 3 6 -0.000058187 -0.000002303 0.000010708 4 1 -0.000007375 0.000001730 0.000005612 5 6 0.000006201 -0.000055566 -0.000067336 6 6 -0.000009042 -0.000011683 0.000037311 7 1 0.000006379 -0.000006532 -0.000008553 8 1 0.000004805 -0.000003214 0.000005569 9 6 -0.000056600 0.000019597 0.000056172 10 8 -0.000102002 0.000001214 0.000093808 11 8 -0.000087214 0.000118474 0.000057800 12 6 -0.000106609 0.000128666 0.000055226 13 1 -0.000006714 0.000013305 0.000005258 14 1 -0.000009904 0.000011909 0.000005026 15 1 -0.000011953 0.000009979 0.000003913 16 6 -0.000015067 -0.000094625 -0.000084303 17 8 -0.000259891 -0.000091094 -0.000341707 18 8 0.000311299 -0.000007356 0.000127054 19 6 0.000363314 0.000010084 0.000107563 20 1 0.000031243 0.000005687 0.000012130 21 1 0.000031227 0.000006040 0.000009329 22 1 0.000038897 -0.000005994 0.000009282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363314 RMS 0.000093587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.016929791 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.80467 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565768 1.764072 -0.480655 2 1 0 2.575763 1.882038 -0.796350 3 6 0 0.355048 2.194620 -0.868341 4 1 0 -0.042817 2.820616 -1.631240 5 6 0 1.031616 0.930236 0.682153 6 6 0 -0.396425 1.433483 0.223019 7 1 0 1.316839 1.311551 1.686869 8 1 0 -0.888125 2.077575 0.984014 9 6 0 -1.354109 0.381600 -0.274408 10 8 0 -1.290128 -0.342353 -1.236496 11 8 0 -2.430126 0.366902 0.584385 12 6 0 -3.455862 -0.632262 0.333681 13 1 0 -4.292434 -0.278384 0.944858 14 1 0 -3.707710 -0.663133 -0.731613 15 1 0 -3.082372 -1.603039 0.675697 16 6 0 1.257432 -0.558238 0.651949 17 8 0 0.879244 -1.368824 1.464738 18 8 0 2.010607 -0.900893 -0.440104 19 6 0 2.213916 -2.323407 -0.671702 20 1 0 3.064102 -2.336014 -1.361061 21 1 0 2.434993 -2.841020 0.267615 22 1 0 1.305687 -2.721779 -1.137001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064738 0.000000 3 C 1.342205 2.243761 0.000000 4 H 2.242248 2.904295 1.064040 0.000000 5 C 1.527325 2.340146 2.111976 3.174858 0.000000 6 C 2.110603 3.173990 1.528105 2.342531 1.582202 7 H 2.228206 2.841957 2.869486 3.890474 1.111849 8 H 2.874914 3.899544 2.233920 2.847141 2.256748 9 C 3.237198 4.238824 2.561448 3.083712 2.628249 10 O 3.628287 4.481825 3.046042 3.422861 3.269738 11 O 4.365039 5.409342 3.634303 4.077861 3.508641 12 C 5.623373 6.631679 4.894809 5.237572 4.764482 13 H 6.365709 7.407520 5.567992 5.856564 5.465829 14 H 5.810669 6.779684 4.969049 5.135882 5.196034 15 H 5.854895 6.806406 5.349965 5.842053 4.831399 16 C 2.602112 3.128979 3.271667 4.280216 1.505809 17 O 3.751120 4.307992 4.291406 5.290244 2.433379 18 O 2.702141 2.861995 3.536448 4.414180 2.360279 19 C 4.142956 4.222824 4.889440 5.698643 3.717116 20 H 4.453181 4.283612 5.301735 6.026340 4.355929 21 H 4.745770 4.843461 5.565450 6.465239 4.045205 22 H 4.541067 4.787929 5.014665 5.725458 4.089211 6 7 8 9 10 6 C 0.000000 7 H 2.256768 0.000000 8 H 1.111637 2.437758 0.000000 9 C 1.507001 3.441712 2.162660 0.000000 10 O 2.466269 4.251793 3.308824 1.205742 0.000000 11 O 2.324677 4.018406 2.337493 1.376791 2.262353 12 C 3.693197 5.328059 3.789383 2.411442 2.690707 13 H 4.316299 5.877281 4.140217 3.248991 3.711636 14 H 4.033823 5.915617 4.290095 2.615328 2.490484 15 H 4.079179 5.373115 4.296126 2.797925 2.908255 16 C 2.624152 2.137920 3.414848 2.926018 3.178505 17 O 3.319958 2.724930 3.902865 3.328135 3.613376 18 O 3.418018 3.146465 4.393408 3.604658 3.441084 19 C 4.661398 4.424989 5.633178 4.495077 4.064713 20 H 5.356647 5.064340 6.371754 5.299701 4.790566 21 H 5.127406 4.528620 5.979040 5.003635 4.730985 22 H 4.691806 4.923629 5.687294 4.177266 3.522758 11 12 13 14 15 11 O 0.000000 12 C 1.453725 0.000000 13 H 2.003629 1.094815 0.000000 14 H 2.103578 1.095094 1.816725 0.000000 15 H 2.077121 1.094933 1.814224 1.804160 0.000000 16 C 3.802438 4.724607 5.564632 5.155374 4.463862 17 O 3.839232 4.540370 5.310894 5.134404 4.046214 18 O 4.730433 5.527494 6.483361 5.730677 5.260841 19 C 5.512045 6.001429 7.009135 6.150264 5.512266 20 H 6.424722 6.948730 7.979332 7.003726 6.516500 21 H 5.836137 6.291673 7.230770 6.593515 5.669254 22 H 5.143872 5.403826 6.453161 5.434751 4.877757 16 17 18 19 20 16 C 0.000000 17 O 1.208595 0.000000 18 O 1.370133 2.264368 0.000000 19 C 2.404732 2.693873 1.455513 0.000000 20 H 3.236782 3.700568 2.004392 1.094620 0.000000 21 H 2.597202 2.453735 2.108332 1.095041 1.817525 22 H 2.807771 2.963341 2.073210 1.095482 1.814122 21 22 21 H 0.000000 22 H 1.806238 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2973193 0.7482877 0.5914706 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4765091259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000305 0.000121 0.000161 Rot= 1.000000 0.000046 0.000002 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206543798257 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.66D-05 Max=7.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=7.45D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.92D-08 NDo= 69 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 -0.000052528 -0.000040869 -0.000082743 2 1 -0.000007249 -0.000005544 -0.000011619 3 6 -0.000055553 -0.000004093 0.000009397 4 1 -0.000007031 0.000001430 0.000005180 5 6 0.000005572 -0.000053996 -0.000064004 6 6 -0.000008739 -0.000012486 0.000035024 7 1 0.000005999 -0.000006342 -0.000008112 8 1 0.000004586 -0.000003084 0.000005196 9 6 -0.000054536 0.000016811 0.000054777 10 8 -0.000096807 -0.000006548 0.000095878 11 8 -0.000085895 0.000118092 0.000053538 12 6 -0.000104753 0.000127145 0.000054061 13 1 -0.000006508 0.000013123 0.000005195 14 1 -0.000009836 0.000011715 0.000004968 15 1 -0.000011699 0.000009894 0.000003838 16 6 -0.000014089 -0.000093062 -0.000081497 17 8 -0.000248492 -0.000087688 -0.000337785 18 8 0.000300822 -0.000003634 0.000127222 19 6 0.000349486 0.000012966 0.000102173 20 1 0.000030282 0.000005770 0.000012223 21 1 0.000029401 0.000005525 0.000008967 22 1 0.000037567 -0.000005126 0.000008123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349486 RMS 0.000090903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.017579361 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.98186 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563997 1.762470 -0.483718 2 1 0 2.573366 1.879613 -0.801746 3 6 0 0.352758 2.194513 -0.868087 4 1 0 -0.046351 2.821626 -1.629414 5 6 0 1.031845 0.928296 0.679774 6 6 0 -0.396810 1.432974 0.224322 7 1 0 1.319722 1.308925 1.684020 8 1 0 -0.886493 2.076660 0.986934 9 6 0 -1.356162 0.382226 -0.272322 10 8 0 -1.292846 -0.342674 -1.233750 11 8 0 -2.432609 0.370325 0.585915 12 6 0 -3.459888 -0.627401 0.335728 13 1 0 -4.295624 -0.272323 0.947342 14 1 0 -3.712271 -0.657842 -0.729443 15 1 0 -3.087629 -1.598757 0.677477 16 6 0 1.256867 -0.560245 0.648518 17 8 0 0.871547 -1.372391 1.456362 18 8 0 2.019812 -0.900948 -0.437433 19 6 0 2.227274 -2.323045 -0.667914 20 1 0 3.078622 -2.333523 -1.355881 21 1 0 2.448383 -2.839135 0.272206 22 1 0 1.321082 -2.724806 -1.134240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064749 0.000000 3 C 1.342200 2.243806 0.000000 4 H 2.242243 2.904366 1.064038 0.000000 5 C 1.527332 2.340126 2.111952 3.174832 0.000000 6 C 2.110605 3.173995 1.528120 2.342545 1.582148 7 H 2.228106 2.841890 2.869239 3.890150 1.111873 8 H 2.875140 3.899849 2.233995 2.847119 2.256792 9 C 3.236833 4.238354 2.561196 3.083501 2.628166 10 O 3.627083 4.480266 3.046152 3.423901 3.268200 11 O 4.365208 5.409560 3.633188 4.075633 3.510354 12 C 5.623379 6.631675 4.893735 5.235437 4.765945 13 H 6.365805 7.407642 5.566733 5.853931 5.467633 14 H 5.810102 6.778874 4.967858 5.133772 5.196957 15 H 5.855241 6.806910 5.349199 5.840455 4.832812 16 C 2.602170 3.128792 3.272033 4.280701 1.505777 17 O 3.751099 4.309381 4.288941 5.287186 2.433505 18 O 2.702536 2.858438 3.542092 4.421245 2.360162 19 C 4.143102 4.219008 4.895122 5.706268 3.717060 20 H 4.453304 4.279353 5.307673 6.034554 4.355760 21 H 4.746401 4.841030 5.570415 6.471790 4.045519 22 H 4.540686 4.783246 5.020776 5.733933 4.088944 6 7 8 9 10 6 C 0.000000 7 H 2.256676 0.000000 8 H 1.111619 2.437772 0.000000 9 C 1.507011 3.441859 2.162734 0.000000 10 O 2.466127 4.250490 3.309039 1.205750 0.000000 11 O 2.324747 4.020795 2.337279 1.376754 2.262434 12 C 3.693237 5.330283 3.789245 2.411376 2.690800 13 H 4.316427 5.880064 4.140225 3.249069 3.711979 14 H 4.034038 5.917257 4.290510 2.615712 2.491440 15 H 4.078879 5.375173 4.295283 2.797212 2.907195 16 C 2.624407 2.137758 3.414936 2.926451 3.176682 17 O 3.316131 2.728029 3.899618 3.321101 3.603001 18 O 3.424204 3.142328 4.397906 3.615383 3.452462 19 C 4.667931 4.421137 5.638393 4.507327 4.078392 20 H 5.363037 5.059857 6.376569 5.311939 4.805010 21 H 5.133062 4.524764 5.983082 5.014802 4.743101 22 H 4.699360 4.920729 5.694458 4.190965 3.537947 11 12 13 14 15 11 O 0.000000 12 C 1.453737 0.000000 13 H 2.003609 1.094809 0.000000 14 H 2.103527 1.095086 1.816737 0.000000 15 H 2.077190 1.094944 1.814251 1.804140 0.000000 16 C 3.805537 4.727592 5.567975 5.157580 4.466989 17 O 3.835647 4.535654 5.307439 5.128324 4.041408 18 O 4.742091 5.540733 6.495961 5.744662 5.274080 19 C 5.526377 6.018830 7.025860 6.168863 5.530178 20 H 6.438558 6.965953 7.995804 7.022574 6.534300 21 H 5.850054 6.308999 7.247480 6.611731 5.687725 22 H 5.160326 5.423798 6.472638 5.456266 4.897657 16 17 18 19 20 16 C 0.000000 17 O 1.208580 0.000000 18 O 1.370202 2.264339 0.000000 19 C 2.404610 2.693379 1.455515 0.000000 20 H 3.237425 3.701846 2.004220 1.094624 0.000000 21 H 2.598973 2.457636 2.108039 1.095017 1.817556 22 H 2.804938 2.956743 2.073698 1.095471 1.814159 21 22 21 H 0.000000 22 H 1.806092 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3008809 0.7464929 0.5900448 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4044997081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000299 0.000127 0.000159 Rot= 1.000000 0.000045 0.000003 -0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206579694849 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=7.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=7.44D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.46D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=1.93D-08 NDo= 69 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 -0.000050323 -0.000039308 -0.000078484 2 1 -0.000006906 -0.000005236 -0.000010991 3 6 -0.000053287 -0.000005486 0.000008479 4 1 -0.000006734 0.000001182 0.000004842 5 6 0.000005085 -0.000052501 -0.000061037 6 6 -0.000008452 -0.000013217 0.000033146 7 1 0.000005669 -0.000006161 -0.000007733 8 1 0.000004394 -0.000002996 0.000004878 9 6 -0.000052617 0.000014347 0.000053390 10 8 -0.000092152 -0.000012805 0.000097182 11 8 -0.000084469 0.000117180 0.000049626 12 6 -0.000102934 0.000125527 0.000052477 13 1 -0.000006326 0.000012941 0.000005065 14 1 -0.000009727 0.000011527 0.000004862 15 1 -0.000011481 0.000009800 0.000003730 16 6 -0.000012947 -0.000091440 -0.000078859 17 8 -0.000236595 -0.000084273 -0.000332946 18 8 0.000290222 -0.000000749 0.000126804 19 6 0.000336229 0.000015144 0.000097460 20 1 0.000029307 0.000005805 0.000012367 21 1 0.000027668 0.000005071 0.000008611 22 1 0.000036376 -0.000004352 0.000007132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336229 RMS 0.000088218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.018220347 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.15906 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562237 1.760881 -0.486723 2 1 0 2.570987 1.877248 -0.807029 3 6 0 0.350488 2.194351 -0.867850 4 1 0 -0.049849 2.822537 -1.627643 5 6 0 1.032063 0.926356 0.677428 6 6 0 -0.397192 1.432423 0.225601 7 1 0 1.322543 1.306284 1.681212 8 1 0 -0.884876 2.075731 0.989788 9 6 0 -1.358201 0.382786 -0.270220 10 8 0 -1.295519 -0.343179 -1.230895 11 8 0 -2.435134 0.373825 0.587388 12 6 0 -3.463975 -0.622449 0.337772 13 1 0 -4.298847 -0.266146 0.949841 14 1 0 -3.716922 -0.652470 -0.727269 15 1 0 -3.092961 -1.594387 0.679256 16 6 0 1.256337 -0.562244 0.645076 17 8 0 0.863942 -1.375982 1.447872 18 8 0 2.029013 -0.900934 -0.434695 19 6 0 2.240544 -2.322593 -0.664172 20 1 0 3.093221 -2.330955 -1.350525 21 1 0 2.461377 -2.837307 0.276740 22 1 0 1.336470 -2.727565 -1.131806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064759 0.000000 3 C 1.342196 2.243851 0.000000 4 H 2.242239 2.904438 1.064037 0.000000 5 C 1.527340 2.340106 2.111928 3.174806 0.000000 6 C 2.110605 3.174001 1.528135 2.342559 1.582094 7 H 2.228016 2.841822 2.869020 3.889860 1.111893 8 H 2.875340 3.900120 2.234058 2.847093 2.256831 9 C 3.236507 4.237935 2.560966 3.083305 2.628092 10 O 3.625966 4.478819 3.046342 3.425035 3.266658 11 O 4.365389 5.409799 3.632042 4.073346 3.512101 12 C 5.623421 6.631727 4.892649 5.233263 4.767443 13 H 6.365914 7.407789 5.565461 5.851271 5.469448 14 H 5.809617 6.778173 4.966687 5.131645 5.197954 15 H 5.855613 6.807465 5.348403 5.838796 4.834249 16 C 2.602203 3.128584 3.272358 4.281136 1.505747 17 O 3.751025 4.310694 4.286430 5.284068 2.433641 18 O 2.702933 2.854936 3.547655 4.428208 2.360024 19 C 4.143230 4.215242 4.900671 5.713715 3.716986 20 H 4.453447 4.275171 5.313563 6.042696 4.355576 21 H 4.747069 4.838760 5.575259 6.478176 4.045818 22 H 4.540182 4.778474 5.026638 5.742070 4.088659 6 7 8 9 10 6 C 0.000000 7 H 2.256592 0.000000 8 H 1.111604 2.437789 0.000000 9 C 1.507021 3.441995 2.162803 0.000000 10 O 2.465995 4.249158 3.309257 1.205758 0.000000 11 O 2.324807 4.023192 2.337030 1.376720 2.262515 12 C 3.693269 5.332504 3.789070 2.411314 2.690893 13 H 4.316545 5.882811 4.140190 3.249162 3.712347 14 H 4.034271 5.918928 4.290903 2.616145 2.492487 15 H 4.078547 5.377219 4.294395 2.796446 2.906027 16 C 2.624655 2.137606 3.415045 2.926885 3.174780 17 O 3.312332 2.731175 3.896477 3.314065 3.592457 18 O 3.430308 3.138148 4.402322 3.626046 3.463746 19 C 4.674344 4.417273 5.643500 4.519429 4.091821 20 H 5.369374 5.055318 6.381317 5.324154 4.819399 21 H 5.138543 4.520933 5.986968 5.025668 4.754777 22 H 4.706765 4.917846 5.701508 4.204506 3.552813 11 12 13 14 15 11 O 0.000000 12 C 1.453748 0.000000 13 H 2.003587 1.094802 0.000000 14 H 2.103470 1.095077 1.816750 0.000000 15 H 2.077266 1.094955 1.814277 1.804119 0.000000 16 C 3.808741 4.730687 5.571411 5.159920 4.470221 17 O 3.832253 4.531115 5.304165 5.122404 4.036775 18 O 4.753764 5.554023 6.508587 5.758741 5.287379 19 C 5.540671 6.036217 7.042559 6.187462 5.548094 20 H 6.452446 6.983277 8.012352 7.041577 6.552205 21 H 5.863761 6.326066 7.263922 6.629700 5.705921 22 H 5.176799 5.443844 6.492198 5.477813 4.917712 16 17 18 19 20 16 C 0.000000 17 O 1.208563 0.000000 18 O 1.370272 2.264315 0.000000 19 C 2.404501 2.692923 1.455514 0.000000 20 H 3.238041 3.703064 2.004057 1.094628 0.000000 21 H 2.600712 2.461467 2.107753 1.094995 1.817584 22 H 2.802204 2.950390 2.074165 1.095460 1.814198 21 22 21 H 0.000000 22 H 1.805952 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3045124 0.7446953 0.5886223 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3335596341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000294 0.000132 0.000157 Rot= 1.000000 0.000044 0.000003 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206614459107 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.63D-05 Max=7.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.53D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.95D-08 NDo= 69 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 -0.000048442 -0.000037776 -0.000074660 2 1 -0.000006619 -0.000004948 -0.000010432 3 6 -0.000051303 -0.000006563 0.000007867 4 1 -0.000006474 0.000000974 0.000004578 5 6 0.000004708 -0.000051069 -0.000058364 6 6 -0.000008177 -0.000013885 0.000031583 7 1 0.000005375 -0.000005984 -0.000007403 8 1 0.000004222 -0.000002941 0.000004605 9 6 -0.000050828 0.000012184 0.000051987 10 8 -0.000088020 -0.000017732 0.000097740 11 8 -0.000082909 0.000115767 0.000046060 12 6 -0.000101128 0.000123801 0.000050566 13 1 -0.000006159 0.000012758 0.000004886 14 1 -0.000009586 0.000011345 0.000004717 15 1 -0.000011292 0.000009695 0.000003595 16 6 -0.000011679 -0.000089754 -0.000076361 17 8 -0.000224315 -0.000080876 -0.000327237 18 8 0.000279524 0.000001440 0.000125877 19 6 0.000323464 0.000016750 0.000093305 20 1 0.000028308 0.000005800 0.000012545 21 1 0.000026026 0.000004673 0.000008253 22 1 0.000035302 -0.000003658 0.000006294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327237 RMS 0.000085517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 18 Maximum DWI gradient std dev = 0.018853512 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.33625 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560482 1.759305 -0.489683 2 1 0 2.568615 1.874937 -0.812222 3 6 0 0.348230 2.194141 -0.867622 4 1 0 -0.053326 2.823368 -1.625907 5 6 0 1.032272 0.924412 0.675109 6 6 0 -0.397572 1.431828 0.226864 7 1 0 1.325317 1.303629 1.678437 8 1 0 -0.883271 2.074777 0.992597 9 6 0 -1.360232 0.383288 -0.268103 10 8 0 -1.298160 -0.343839 -1.227946 11 8 0 -2.437698 0.377393 0.588812 12 6 0 -3.468125 -0.617406 0.339800 13 1 0 -4.302111 -0.259848 0.952333 14 1 0 -3.721654 -0.647010 -0.725105 15 1 0 -3.098380 -1.589932 0.681022 16 6 0 1.255847 -0.564240 0.641623 17 8 0 0.856453 -1.379593 1.439283 18 8 0 2.038201 -0.900863 -0.431899 19 6 0 2.253735 -2.322067 -0.660459 20 1 0 3.107906 -2.328324 -1.344980 21 1 0 2.473998 -2.835536 0.281242 22 1 0 1.351865 -2.730090 -1.129672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064769 0.000000 3 C 1.342191 2.243896 0.000000 4 H 2.242234 2.904510 1.064035 0.000000 5 C 1.527348 2.340086 2.111906 3.174781 0.000000 6 C 2.110606 3.174006 1.528150 2.342573 1.582040 7 H 2.227933 2.841754 2.868820 3.889596 1.111912 8 H 2.875518 3.900362 2.234113 2.847062 2.256866 9 C 3.236216 4.237560 2.560752 3.083119 2.628029 10 O 3.624925 4.477470 3.046600 3.426249 3.265117 11 O 4.365579 5.410056 3.630863 4.070996 3.513882 12 C 5.623494 6.631829 4.891546 5.231040 4.768984 13 H 6.366034 7.407958 5.564168 5.848566 5.471286 14 H 5.809194 6.777558 4.965521 5.129483 5.199017 15 H 5.856017 6.808078 5.347581 5.837079 4.835726 16 C 2.602214 3.128356 3.272652 4.281532 1.505719 17 O 3.750900 4.311930 4.283886 5.280906 2.433786 18 O 2.703341 2.851500 3.553155 4.435092 2.359870 19 C 4.143352 4.211534 4.906119 5.721025 3.716899 20 H 4.453624 4.271074 5.319434 6.050805 4.355377 21 H 4.747779 4.836649 5.580002 6.484426 4.046098 22 H 4.539579 4.773628 5.032296 5.749931 4.088368 6 7 8 9 10 6 C 0.000000 7 H 2.256512 0.000000 8 H 1.111591 2.437807 0.000000 9 C 1.507031 3.442124 2.162866 0.000000 10 O 2.465872 4.247805 3.309479 1.205764 0.000000 11 O 2.324856 4.025603 2.336750 1.376689 2.262595 12 C 3.693292 5.334736 3.788860 2.411254 2.690988 13 H 4.316653 5.885544 4.140116 3.249268 3.712734 14 H 4.034517 5.920635 4.291275 2.616616 2.493609 15 H 4.078193 5.379278 4.293469 2.795639 2.904773 16 C 2.624902 2.137463 3.415174 2.927333 3.172824 17 O 3.308569 2.734358 3.893435 3.307054 3.581795 18 O 3.436337 3.133929 4.406657 3.636650 3.474949 19 C 4.680652 4.413396 5.648507 4.531407 4.105044 20 H 5.375669 5.050719 6.386005 5.336362 4.833766 21 H 5.143858 4.517113 5.990697 5.036261 4.766065 22 H 4.714052 4.914985 5.708468 4.217925 3.567420 11 12 13 14 15 11 O 0.000000 12 C 1.453758 0.000000 13 H 2.003561 1.094796 0.000000 14 H 2.103407 1.095069 1.816762 0.000000 15 H 2.077347 1.094966 1.814304 1.804097 0.000000 16 C 3.812051 4.733902 5.574952 5.162393 4.473577 17 O 3.829064 4.526783 5.301106 5.116670 4.032357 18 O 4.765445 5.567359 6.521239 5.772897 5.300743 19 C 5.554935 6.053599 7.059246 6.206067 5.566034 20 H 6.466389 7.000708 8.028985 7.060733 6.570229 21 H 5.877267 6.342898 7.280122 6.647441 5.723876 22 H 5.193306 5.463980 6.511857 5.499408 4.937941 16 17 18 19 20 16 C 0.000000 17 O 1.208544 0.000000 18 O 1.370344 2.264296 0.000000 19 C 2.404403 2.692503 1.455512 0.000000 20 H 3.238628 3.704222 2.003904 1.094631 0.000000 21 H 2.602413 2.465215 2.107474 1.094973 1.817609 22 H 2.799573 2.944283 2.074612 1.095451 1.814237 21 22 21 H 0.000000 22 H 1.805818 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082092 0.7428917 0.5872014 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2633257638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000288 0.000137 0.000156 Rot= 1.000000 0.000044 0.000004 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206648099973 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=7.23D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.96D-08 NDo= 69 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 -0.000046813 -0.000036277 -0.000071180 2 1 -0.000006378 -0.000004680 -0.000009929 3 6 -0.000049524 -0.000007393 0.000007489 4 1 -0.000006241 0.000000799 0.000004371 5 6 0.000004414 -0.000049680 -0.000055931 6 6 -0.000007916 -0.000014500 0.000030254 7 1 0.000005108 -0.000005810 -0.000007113 8 1 0.000004069 -0.000002911 0.000004364 9 6 -0.000049153 0.000010289 0.000050566 10 8 -0.000084370 -0.000021484 0.000097576 11 8 -0.000081198 0.000113886 0.000042820 12 6 -0.000099302 0.000121957 0.000048411 13 1 -0.000006004 0.000012568 0.000004668 14 1 -0.000009415 0.000011168 0.000004543 15 1 -0.000011125 0.000009582 0.000003436 16 6 -0.000010326 -0.000088025 -0.000073938 17 8 -0.000211767 -0.000077495 -0.000320732 18 8 0.000268750 0.000003073 0.000124486 19 6 0.000311111 0.000017873 0.000089609 20 1 0.000027280 0.000005764 0.000012744 21 1 0.000024474 0.000004327 0.000007889 22 1 0.000034327 -0.000003032 0.000005596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320732 RMS 0.000082792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.019487282 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.51345 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558725 1.757741 -0.492604 2 1 0 2.566242 1.872677 -0.817344 3 6 0 0.345973 2.193891 -0.867396 4 1 0 -0.056798 2.824133 -1.624190 5 6 0 1.032476 0.922461 0.672809 6 6 0 -0.397951 1.431191 0.228118 7 1 0 1.328054 1.300960 1.675686 8 1 0 -0.881674 2.073791 0.995378 9 6 0 -1.362257 0.383737 -0.265972 10 8 0 -1.300780 -0.344629 -1.224919 11 8 0 -2.440298 0.381018 0.590192 12 6 0 -3.472341 -0.612272 0.341802 13 1 0 -4.305422 -0.253427 0.954802 14 1 0 -3.726458 -0.641454 -0.722965 15 1 0 -3.103902 -1.585396 0.682764 16 6 0 1.255402 -0.566234 0.638157 17 8 0 0.849096 -1.383221 1.430608 18 8 0 2.047371 -0.900747 -0.429049 19 6 0 2.266859 -2.321478 -0.656759 20 1 0 3.122681 -2.325640 -1.339238 21 1 0 2.486272 -2.833818 0.285730 22 1 0 1.367280 -2.732414 -1.127806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064780 0.000000 3 C 1.342186 2.243943 0.000000 4 H 2.242229 2.904584 1.064033 0.000000 5 C 1.527357 2.340065 2.111884 3.174756 0.000000 6 C 2.110606 3.174010 1.528164 2.342588 1.581985 7 H 2.227856 2.841684 2.868636 3.889351 1.111930 8 H 2.875678 3.900580 2.234159 2.847028 2.256896 9 C 3.235952 4.237223 2.560550 3.082939 2.627980 10 O 3.623951 4.476207 3.046917 3.427530 3.263583 11 O 4.365776 5.410328 3.629652 4.068583 3.515699 12 C 5.623595 6.631973 4.890422 5.228760 4.770570 13 H 6.366161 7.408143 5.562845 5.845800 5.473151 14 H 5.808818 6.777008 4.964346 5.127270 5.200141 15 H 5.856463 6.808754 5.346741 5.835309 4.837258 16 C 2.602208 3.128110 3.272925 4.281900 1.505693 17 O 3.750728 4.313091 4.281318 5.277713 2.433939 18 O 2.703770 2.848137 3.558607 4.441916 2.359702 19 C 4.143480 4.207892 4.911489 5.728229 3.716799 20 H 4.453846 4.267067 5.325307 6.058914 4.355164 21 H 4.748533 4.834693 5.584661 6.490563 4.046355 22 H 4.538901 4.768727 5.037793 5.757569 4.088083 6 7 8 9 10 6 C 0.000000 7 H 2.256436 0.000000 8 H 1.111579 2.437823 0.000000 9 C 1.507040 3.442253 2.162925 0.000000 10 O 2.465757 4.246439 3.309701 1.205768 0.000000 11 O 2.324896 4.028034 2.336442 1.376661 2.262674 12 C 3.693310 5.336992 3.788621 2.411198 2.691082 13 H 4.316751 5.888280 4.140005 3.249383 3.713136 14 H 4.034771 5.922380 4.291626 2.617118 2.494790 15 H 4.077827 5.381373 4.292514 2.794801 2.903448 16 C 2.625151 2.137325 3.415323 2.927803 3.170840 17 O 3.304848 2.737570 3.890491 3.300092 3.571059 18 O 3.442296 3.129671 4.410914 3.647198 3.486085 19 C 4.686870 4.409502 5.653424 4.543279 4.118105 20 H 5.381936 5.046055 6.390639 5.348578 4.848142 21 H 5.149016 4.513295 5.994271 5.046604 4.777017 22 H 4.721248 4.912149 5.715357 4.231256 3.581828 11 12 13 14 15 11 O 0.000000 12 C 1.453766 0.000000 13 H 2.003534 1.094790 0.000000 14 H 2.103340 1.095060 1.816774 0.000000 15 H 2.077432 1.094976 1.814331 1.804073 0.000000 16 C 3.815466 4.737245 5.578609 5.165001 4.477076 17 O 3.826088 4.522684 5.298290 5.111143 4.028193 18 O 4.777127 5.580738 6.533915 5.787116 5.314178 19 C 5.569174 6.070990 7.075934 6.224686 5.584015 20 H 6.480388 7.018250 8.045707 7.080041 6.588383 21 H 5.890582 6.359519 7.296108 6.664979 5.741624 22 H 5.209858 5.484221 6.531629 5.521067 4.958355 16 17 18 19 20 16 C 0.000000 17 O 1.208524 0.000000 18 O 1.370416 2.264280 0.000000 19 C 2.404316 2.692114 1.455508 0.000000 20 H 3.239186 3.705318 2.003760 1.094634 0.000000 21 H 2.604070 2.468871 2.107203 1.094952 1.817630 22 H 2.797048 2.938421 2.075039 1.095443 1.814277 21 22 21 H 0.000000 22 H 1.805688 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3119671 0.7410792 0.5857805 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1934651951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000283 0.000142 0.000155 Rot= 1.000000 0.000043 0.000004 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206680620973 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=7.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.69D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=1.97D-08 NDo= 69 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 -0.000045374 -0.000034820 -0.000067973 2 1 -0.000006171 -0.000004426 -0.000009466 3 6 -0.000047894 -0.000008024 0.000007283 4 1 -0.000006026 0.000000647 0.000004208 5 6 0.000004172 -0.000048332 -0.000053686 6 6 -0.000007657 -0.000015047 0.000029098 7 1 0.000004864 -0.000005640 -0.000006853 8 1 0.000003930 -0.000002899 0.000004148 9 6 -0.000047568 0.000008632 0.000049093 10 8 -0.000081161 -0.000024205 0.000096745 11 8 -0.000079331 0.000111571 0.000039890 12 6 -0.000097428 0.000119978 0.000046086 13 1 -0.000005851 0.000012369 0.000004426 14 1 -0.000009221 0.000010992 0.000004347 15 1 -0.000010971 0.000009459 0.000003256 16 6 -0.000008897 -0.000086223 -0.000071584 17 8 -0.000199072 -0.000074155 -0.000313486 18 8 0.000257902 0.000004234 0.000122699 19 6 0.000299107 0.000018624 0.000086282 20 1 0.000026220 0.000005704 0.000012949 21 1 0.000023001 0.000004030 0.000007518 22 1 0.000033427 -0.000002467 0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313486 RMS 0.000080039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.020120797 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.69064 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556961 1.756187 -0.495496 2 1 0 2.563860 1.870463 -0.822412 3 6 0 0.343710 2.193605 -0.867166 4 1 0 -0.060276 2.824843 -1.622478 5 6 0 1.032675 0.920500 0.670524 6 6 0 -0.398330 1.430510 0.229370 7 1 0 1.330761 1.298275 1.672950 8 1 0 -0.880082 2.072765 0.998142 9 6 0 -1.364281 0.384139 -0.263828 10 8 0 -1.303393 -0.345527 -1.221830 11 8 0 -2.442930 0.384691 0.591535 12 6 0 -3.476625 -0.607046 0.343769 13 1 0 -4.308785 -0.246880 0.957235 14 1 0 -3.731329 -0.635794 -0.720859 15 1 0 -3.109538 -1.580784 0.684472 16 6 0 1.255007 -0.568230 0.634679 17 8 0 0.841888 -1.386864 1.421857 18 8 0 2.056515 -0.900595 -0.426151 19 6 0 2.279925 -2.320837 -0.653061 20 1 0 3.137547 -2.322911 -1.333290 21 1 0 2.498225 -2.832149 0.290221 22 1 0 1.382727 -2.734565 -1.126184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064790 0.000000 3 C 1.342182 2.243989 0.000000 4 H 2.242224 2.904657 1.064031 0.000000 5 C 1.527367 2.340045 2.111862 3.174732 0.000000 6 C 2.110606 3.174015 1.528179 2.342603 1.581930 7 H 2.227781 2.841613 2.868463 3.889119 1.111947 8 H 2.875823 3.900779 2.234199 2.846990 2.256920 9 C 3.235713 4.236917 2.560355 3.082758 2.627946 10 O 3.623036 4.475019 3.047283 3.428864 3.262061 11 O 4.365978 5.410610 3.628408 4.066108 3.517550 12 C 5.623720 6.632156 4.889272 5.226417 4.772207 13 H 6.366293 7.408342 5.561485 5.842964 5.475051 14 H 5.808474 6.776507 4.963150 5.124994 5.201321 15 H 5.856954 6.809497 5.345888 5.833487 4.838858 16 C 2.602188 3.127848 3.273184 4.282251 1.505667 17 O 3.750512 4.314176 4.278735 5.274500 2.434098 18 O 2.704229 2.844853 3.564025 4.448696 2.359520 19 C 4.143625 4.204319 4.916804 5.735358 3.716689 20 H 4.454121 4.263156 5.331202 6.067048 4.354937 21 H 4.749332 4.832890 5.589248 6.496607 4.046584 22 H 4.538169 4.763784 5.043165 5.765031 4.087811 6 7 8 9 10 6 C 0.000000 7 H 2.256361 0.000000 8 H 1.111569 2.437833 0.000000 9 C 1.507050 3.442384 2.162978 0.000000 10 O 2.465650 4.245068 3.309925 1.205772 0.000000 11 O 2.324928 4.030489 2.336111 1.376637 2.262753 12 C 3.693321 5.339282 3.788354 2.411145 2.691176 13 H 4.316837 5.891030 4.139858 3.249505 3.713548 14 H 4.035026 5.924163 4.291953 2.617644 2.496017 15 H 4.077457 5.383523 4.291536 2.793943 2.902069 16 C 2.625406 2.137191 3.415489 2.928308 3.168853 17 O 3.301176 2.740806 3.887641 3.293200 3.560293 18 O 3.448191 3.125376 4.415097 3.657696 3.497168 19 C 4.693010 4.405589 5.658256 4.555067 4.131043 20 H 5.388182 5.041323 6.395224 5.360814 4.862552 21 H 5.154027 4.509469 5.997691 5.056722 4.787680 22 H 4.728376 4.909343 5.722192 4.244529 3.596093 11 12 13 14 15 11 O 0.000000 12 C 1.453773 0.000000 13 H 2.003506 1.094784 0.000000 14 H 2.103269 1.095050 1.816786 0.000000 15 H 2.077521 1.094987 1.814358 1.804047 0.000000 16 C 3.818986 4.740725 5.582391 5.167746 4.480736 17 O 3.823332 4.518843 5.295741 5.105845 4.024314 18 O 4.788805 5.594157 6.546614 5.801389 5.327687 19 C 5.583391 6.088400 7.092634 6.243328 5.602052 20 H 6.494442 7.035907 8.062523 7.099500 6.606677 21 H 5.903716 6.375953 7.311902 6.682335 5.759197 22 H 5.226467 5.504579 6.551528 5.542805 4.978969 16 17 18 19 20 16 C 0.000000 17 O 1.208503 0.000000 18 O 1.370490 2.264269 0.000000 19 C 2.404239 2.691754 1.455503 0.000000 20 H 3.239717 3.706355 2.003625 1.094637 0.000000 21 H 2.605681 2.472428 2.106941 1.094932 1.817648 22 H 2.794630 2.932800 2.075447 1.095436 1.814317 21 22 21 H 0.000000 22 H 1.805564 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3157826 0.7392552 0.5843583 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1236775035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000278 0.000146 0.000154 Rot= 1.000000 0.000042 0.000005 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206712021637 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.59D-05 Max=6.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.77D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=1.98D-08 NDo= 69 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 -0.000044069 -0.000033399 -0.000064984 2 1 -0.000005990 -0.000004189 -0.000009037 3 6 -0.000046356 -0.000008501 0.000007202 4 1 -0.000005821 0.000000516 0.000004078 5 6 0.000003967 -0.000047001 -0.000051586 6 6 -0.000007408 -0.000015534 0.000028059 7 1 0.000004634 -0.000005470 -0.000006619 8 1 0.000003801 -0.000002900 0.000003948 9 6 -0.000046055 0.000007190 0.000047572 10 8 -0.000078336 -0.000026026 0.000095286 11 8 -0.000077298 0.000108859 0.000037246 12 6 -0.000095473 0.000117841 0.000043652 13 1 -0.000005696 0.000012157 0.000004168 14 1 -0.000009006 0.000010815 0.000004138 15 1 -0.000010823 0.000009326 0.000003061 16 6 -0.000007441 -0.000084372 -0.000069260 17 8 -0.000186331 -0.000070848 -0.000305577 18 8 0.000247002 0.000005026 0.000120558 19 6 0.000287378 0.000019061 0.000083247 20 1 0.000025124 0.000005627 0.000013149 21 1 0.000021606 0.000003774 0.000007137 22 1 0.000032589 -0.000001953 0.000004561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305577 RMS 0.000077255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.020770568 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.86784 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555185 1.754640 -0.498364 2 1 0 2.561463 1.868292 -0.827438 3 6 0 0.341437 2.193290 -0.866928 4 1 0 -0.063769 2.825509 -1.620762 5 6 0 1.032872 0.918527 0.668248 6 6 0 -0.398709 1.429784 0.230623 7 1 0 1.333447 1.295574 1.670224 8 1 0 -0.878495 2.071694 1.000899 9 6 0 -1.366308 0.384499 -0.261675 10 8 0 -1.306010 -0.346512 -1.218691 11 8 0 -2.445590 0.388403 0.592845 12 6 0 -3.480979 -0.601730 0.345697 13 1 0 -4.312203 -0.240204 0.959621 14 1 0 -3.736263 -0.630024 -0.718796 15 1 0 -3.115297 -1.576099 0.686137 16 6 0 1.254664 -0.570229 0.631190 17 8 0 0.834841 -1.390521 1.413042 18 8 0 2.065630 -0.900414 -0.423211 19 6 0 2.292942 -2.320153 -0.649352 20 1 0 3.152506 -2.320143 -1.327133 21 1 0 2.509879 -2.830526 0.294731 22 1 0 1.398215 -2.736568 -1.124778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064801 0.000000 3 C 1.342177 2.244036 0.000000 4 H 2.242220 2.904732 1.064029 0.000000 5 C 1.527377 2.340025 2.111840 3.174708 0.000000 6 C 2.110606 3.174020 1.528194 2.342619 1.581874 7 H 2.227708 2.841539 2.868295 3.888895 1.111965 8 H 2.875954 3.900961 2.234233 2.846950 2.256939 9 C 3.235495 4.236639 2.560165 3.082573 2.627928 10 O 3.622175 4.473900 3.047690 3.430239 3.260557 11 O 4.366182 5.410901 3.627130 4.063572 3.519434 12 C 5.623866 6.632371 4.888093 5.224007 4.773895 13 H 6.366426 7.408551 5.560085 5.840049 5.476987 14 H 5.808153 6.776041 4.961923 5.122642 5.202552 15 H 5.857497 6.810311 5.345027 5.831617 4.840535 16 C 2.602157 3.127571 3.273435 4.282591 1.505642 17 O 3.750255 4.315187 4.276145 5.271278 2.434263 18 O 2.704721 2.841652 3.569417 4.455443 2.359326 19 C 4.143794 4.200820 4.922081 5.742435 3.716571 20 H 4.454453 4.259345 5.337132 6.075227 4.354696 21 H 4.750178 4.831233 5.593775 6.502577 4.046784 22 H 4.537399 4.758812 5.048442 5.772356 4.087559 6 7 8 9 10 6 C 0.000000 7 H 2.256286 0.000000 8 H 1.111561 2.437836 0.000000 9 C 1.507058 3.442523 2.163026 0.000000 10 O 2.465550 4.243702 3.310147 1.205775 0.000000 11 O 2.324952 4.032967 2.335758 1.376616 2.262831 12 C 3.693329 5.341613 3.788061 2.411095 2.691270 13 H 4.316913 5.893805 4.139678 3.249634 3.713966 14 H 4.035278 5.925985 4.292257 2.618187 2.497279 15 H 4.077091 5.385745 4.290542 2.793072 2.900650 16 C 2.625671 2.137058 3.415671 2.928857 3.166885 17 O 3.297557 2.744058 3.884883 3.286400 3.549537 18 O 3.454026 3.121046 4.419207 3.668146 3.508213 19 C 4.699083 4.401653 5.663009 4.566787 4.143895 20 H 5.394413 5.036520 6.399761 5.373078 4.877023 21 H 5.158899 4.505627 6.000959 5.066635 4.798102 22 H 4.735456 4.906567 5.728988 4.257769 3.610266 11 12 13 14 15 11 O 0.000000 12 C 1.453779 0.000000 13 H 2.003476 1.094778 0.000000 14 H 2.103195 1.095041 1.816797 0.000000 15 H 2.077613 1.094997 1.814385 1.804021 0.000000 16 C 3.822607 4.744345 5.586304 5.170627 4.484568 17 O 3.820801 4.515276 5.293476 5.100792 4.020748 18 O 4.800472 5.607611 6.559334 5.815707 5.341274 19 C 5.597591 6.105839 7.109355 6.262002 5.620160 20 H 6.508550 7.053682 8.079436 7.119109 6.625120 21 H 5.916676 6.392222 7.327527 6.699532 5.776624 22 H 5.243140 5.525067 6.571563 5.564640 4.999790 16 17 18 19 20 16 C 0.000000 17 O 1.208480 0.000000 18 O 1.370566 2.264260 0.000000 19 C 2.404173 2.691421 1.455496 0.000000 20 H 3.240221 3.707334 2.003498 1.094640 0.000000 21 H 2.607242 2.475881 2.106686 1.094913 1.817664 22 H 2.792321 2.927416 2.075837 1.095430 1.814358 21 22 21 H 0.000000 22 H 1.805445 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3196524 0.7374173 0.5829339 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0536970705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000273 0.000150 0.000153 Rot= 1.000000 0.000042 0.000006 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206742298559 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=7.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.41D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=8.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=1.99D-08 NDo= 69 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 -0.000042856 -0.000032018 -0.000062154 2 1 -0.000005827 -0.000003964 -0.000008630 3 6 -0.000044864 -0.000008852 0.000007198 4 1 -0.000005624 0.000000401 0.000003970 5 6 0.000003784 -0.000045680 -0.000049601 6 6 -0.000007158 -0.000015954 0.000027095 7 1 0.000004415 -0.000005299 -0.000006402 8 1 0.000003681 -0.000002909 0.000003758 9 6 -0.000044601 0.000005946 0.000045990 10 8 -0.000075832 -0.000027076 0.000093256 11 8 -0.000075100 0.000105792 0.000034870 12 6 -0.000093406 0.000115528 0.000041166 13 1 -0.000005534 0.000011927 0.000003900 14 1 -0.000008770 0.000010635 0.000003921 15 1 -0.000010675 0.000009181 0.000002853 16 6 -0.000005980 -0.000082468 -0.000066949 17 8 -0.000173647 -0.000067571 -0.000297076 18 8 0.000236058 0.000005519 0.000118113 19 6 0.000275866 0.000019253 0.000080435 20 1 0.000023992 0.000005534 0.000013336 21 1 0.000020284 0.000003556 0.000006748 22 1 0.000031794 -0.000001481 0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297076 RMS 0.000074440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 9 Maximum DWI gradient std dev = 0.021445408 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.04504 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553395 1.753100 -0.501214 2 1 0 2.559046 1.866159 -0.832434 3 6 0 0.339148 2.192948 -0.866678 4 1 0 -0.067283 2.826137 -1.619034 5 6 0 1.033067 0.916539 0.665977 6 6 0 -0.399090 1.429014 0.231881 7 1 0 1.336115 1.292857 1.667502 8 1 0 -0.876909 2.070575 1.003659 9 6 0 -1.368340 0.384822 -0.259513 10 8 0 -1.308643 -0.347563 -1.215517 11 8 0 -2.448275 0.392146 0.594130 12 6 0 -3.485403 -0.596322 0.347580 13 1 0 -4.315677 -0.233401 0.961956 14 1 0 -3.741254 -0.624138 -0.716779 15 1 0 -3.121186 -1.571344 0.687752 16 6 0 1.254376 -0.572233 0.627689 17 8 0 0.827966 -1.394191 1.404172 18 8 0 2.074713 -0.900211 -0.420232 19 6 0 2.305919 -2.319432 -0.645623 20 1 0 3.167559 -2.317341 -1.320764 21 1 0 2.521260 -2.828942 0.299271 22 1 0 1.413756 -2.738445 -1.123564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064811 0.000000 3 C 1.342172 2.244083 0.000000 4 H 2.242215 2.904807 1.064028 0.000000 5 C 1.527387 2.340006 2.111818 3.174684 0.000000 6 C 2.110606 3.174024 1.528209 2.342635 1.581817 7 H 2.227636 2.841464 2.868131 3.888675 1.111982 8 H 2.876075 3.901129 2.234263 2.846908 2.256953 9 C 3.235296 4.236385 2.559978 3.082381 2.627929 10 O 3.621364 4.472844 3.048131 3.431643 3.259077 11 O 4.366388 5.411198 3.625821 4.060977 3.521349 12 C 5.624031 6.632617 4.886884 5.221527 4.775636 13 H 6.366558 7.408766 5.558639 5.837049 5.478963 14 H 5.807843 6.775599 4.960658 5.120208 5.203830 15 H 5.858095 6.811198 5.344161 5.829702 4.842298 16 C 2.602116 3.127279 3.273683 4.282927 1.505617 17 O 3.749958 4.316124 4.273555 5.268056 2.434434 18 O 2.705252 2.838537 3.574791 4.462168 2.359122 19 C 4.143992 4.197398 4.927335 5.749479 3.716444 20 H 4.454848 4.255634 5.343108 6.083464 4.354443 21 H 4.751068 4.829716 5.598252 6.508485 4.046952 22 H 4.536606 4.753822 5.053653 5.779580 4.087333 6 7 8 9 10 6 C 0.000000 7 H 2.256209 0.000000 8 H 1.111554 2.437829 0.000000 9 C 1.507067 3.442671 2.163070 0.000000 10 O 2.465456 4.242349 3.310367 1.205776 0.000000 11 O 2.324969 4.035469 2.335387 1.376598 2.262909 12 C 3.693332 5.343989 3.787746 2.411050 2.691363 13 H 4.316977 5.896610 4.139465 3.249767 3.714388 14 H 4.035524 5.927844 4.292535 2.618743 2.498566 15 H 4.076736 5.388050 4.289540 2.792197 2.899204 16 C 2.625947 2.136925 3.415869 2.929456 3.164957 17 O 3.293997 2.747323 3.882218 3.279709 3.538827 18 O 3.459803 3.116682 4.423246 3.678552 3.519232 19 C 4.705097 4.397693 5.667688 4.578455 4.156694 20 H 5.400635 5.031644 6.404254 5.385379 4.891573 21 H 5.163639 4.501760 6.004080 5.076367 4.808324 22 H 4.742505 4.903822 5.735756 4.270999 3.624393 11 12 13 14 15 11 O 0.000000 12 C 1.453784 0.000000 13 H 2.003446 1.094772 0.000000 14 H 2.103119 1.095031 1.816807 0.000000 15 H 2.077707 1.095007 1.814412 1.803994 0.000000 16 C 3.826327 4.748109 5.590352 5.173646 4.488582 17 O 3.818497 4.511998 5.291508 5.095997 4.017516 18 O 4.812124 5.621100 6.572074 5.830062 5.354942 19 C 5.611774 6.123314 7.126105 6.280716 5.638350 20 H 6.522709 7.071575 8.096446 7.138868 6.643715 21 H 5.929471 6.408348 7.343003 6.716592 5.793933 22 H 5.259882 5.545693 6.591740 5.586582 5.020825 16 17 18 19 20 16 C 0.000000 17 O 1.208456 0.000000 18 O 1.370642 2.264253 0.000000 19 C 2.404116 2.691110 1.455489 0.000000 20 H 3.240700 3.708258 2.003379 1.094643 0.000000 21 H 2.608753 2.479226 2.106440 1.094895 1.817677 22 H 2.790119 2.922262 2.076209 1.095424 1.814399 21 22 21 H 0.000000 22 H 1.805330 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3235734 0.7355637 0.5815065 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9832955658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000269 0.000154 0.000153 Rot= 1.000000 0.000041 0.000007 -0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206771446256 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.01D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.56D-05 Max=7.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.93D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.00D-08 NDo= 69 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 -0.000041694 -0.000030669 -0.000059450 2 1 -0.000005676 -0.000003751 -0.000008243 3 6 -0.000043386 -0.000009105 0.000007241 4 1 -0.000005427 0.000000298 0.000003880 5 6 0.000003609 -0.000044356 -0.000047696 6 6 -0.000006909 -0.000016297 0.000026168 7 1 0.000004204 -0.000005129 -0.000006195 8 1 0.000003567 -0.000002921 0.000003574 9 6 -0.000043183 0.000004877 0.000044359 10 8 -0.000073595 -0.000027460 0.000090705 11 8 -0.000072738 0.000102397 0.000032730 12 6 -0.000091198 0.000113022 0.000038673 13 1 -0.000005361 0.000011674 0.000003633 14 1 -0.000008518 0.000010447 0.000003703 15 1 -0.000010517 0.000009026 0.000002637 16 6 -0.000004545 -0.000080526 -0.000064626 17 8 -0.000161112 -0.000064307 -0.000288062 18 8 0.000225083 0.000005780 0.000115402 19 6 0.000264518 0.000019247 0.000077790 20 1 0.000022824 0.000005431 0.000013501 21 1 0.000019027 0.000003370 0.000006348 22 1 0.000031028 -0.000001047 0.000003929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288062 RMS 0.000071595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 9 Maximum DWI gradient std dev = 0.022163381 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.22224 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551588 1.751564 -0.504050 2 1 0 2.556606 1.864060 -0.837407 3 6 0 0.336842 2.192581 -0.866416 4 1 0 -0.070823 2.826735 -1.617288 5 6 0 1.033261 0.914534 0.663709 6 6 0 -0.399472 1.428199 0.233145 7 1 0 1.338768 1.290123 1.664780 8 1 0 -0.875324 2.069404 1.006425 9 6 0 -1.370380 0.385111 -0.257345 10 8 0 -1.311303 -0.348663 -1.212322 11 8 0 -2.450981 0.395911 0.595396 12 6 0 -3.489896 -0.590825 0.349416 13 1 0 -4.319206 -0.226471 0.964236 14 1 0 -3.746302 -0.618129 -0.714813 15 1 0 -3.127209 -1.566525 0.689309 16 6 0 1.254144 -0.574244 0.624178 17 8 0 0.821269 -1.397874 1.395255 18 8 0 2.083759 -0.899990 -0.417217 19 6 0 2.318862 -2.318680 -0.641863 20 1 0 3.182702 -2.314507 -1.314181 21 1 0 2.532390 -2.827392 0.303852 22 1 0 1.429355 -2.740215 -1.122516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064821 0.000000 3 C 1.342167 2.244130 0.000000 4 H 2.242211 2.904883 1.064026 0.000000 5 C 1.527398 2.339986 2.111797 3.174660 0.000000 6 C 2.110605 3.174028 1.528225 2.342651 1.581758 7 H 2.227564 2.841386 2.867967 3.888457 1.112000 8 H 2.876187 3.901285 2.234289 2.846865 2.256961 9 C 3.235113 4.236152 2.559790 3.082178 2.627949 10 O 3.620601 4.471848 3.048599 3.433066 3.257628 11 O 4.366592 5.411498 3.624482 4.058328 3.523290 12 C 5.624211 6.632888 4.885644 5.218975 4.777430 13 H 6.366688 7.408984 5.557147 5.833960 5.480977 14 H 5.807538 6.775171 4.959348 5.117684 5.205151 15 H 5.858751 6.812161 5.343295 5.827745 4.844152 16 C 2.602067 3.126974 3.273932 4.283266 1.505593 17 O 3.749624 4.316988 4.270970 5.264842 2.434610 18 O 2.705825 2.835510 3.580153 4.468878 2.358908 19 C 4.144224 4.194053 4.932576 5.756505 3.716311 20 H 4.455309 4.252027 5.349136 6.091770 4.354176 21 H 4.752002 4.828332 5.602686 6.514342 4.047085 22 H 4.535805 4.748825 5.058819 5.786732 4.087136 6 7 8 9 10 6 C 0.000000 7 H 2.256130 0.000000 8 H 1.111549 2.437809 0.000000 9 C 1.507075 3.442833 2.163108 0.000000 10 O 2.465370 4.241016 3.310584 1.205776 0.000000 11 O 2.324980 4.037994 2.334998 1.376583 2.262985 12 C 3.693332 5.346415 3.787409 2.411008 2.691456 13 H 4.317030 5.899449 4.139221 3.249903 3.714811 14 H 4.035759 5.929741 4.292786 2.619307 2.499869 15 H 4.076396 5.390448 4.288535 2.791323 2.897741 16 C 2.626238 2.136791 3.416082 2.930115 3.163090 17 O 3.290500 2.750595 3.879643 3.273140 3.528196 18 O 3.465525 3.112285 4.427214 3.688918 3.530241 19 C 4.711060 4.393706 5.672298 4.590082 4.169472 20 H 5.406850 5.026694 6.408702 5.397721 4.906221 21 H 5.168256 4.497865 6.007057 5.085935 4.818388 22 H 4.749537 4.901107 5.742506 4.284239 3.638515 11 12 13 14 15 11 O 0.000000 12 C 1.453788 0.000000 13 H 2.003415 1.094766 0.000000 14 H 2.103041 1.095022 1.816817 0.000000 15 H 2.077802 1.095016 1.814439 1.803965 0.000000 16 C 3.830140 4.752019 5.594535 5.176802 4.492785 17 O 3.816419 4.509019 5.289844 5.091472 4.014633 18 O 4.823754 5.634620 6.584831 5.844451 5.368691 19 C 5.625942 6.140830 7.142888 6.299477 5.656629 20 H 6.536913 7.089584 8.113551 7.158773 6.662464 21 H 5.942110 6.424348 7.358347 6.733535 5.811146 22 H 5.276695 5.566462 6.612065 5.608644 5.042076 16 17 18 19 20 16 C 0.000000 17 O 1.208432 0.000000 18 O 1.370721 2.264249 0.000000 19 C 2.404069 2.690822 1.455480 0.000000 20 H 3.241156 3.709128 2.003267 1.094645 0.000000 21 H 2.610211 2.482463 2.106203 1.094879 1.817688 22 H 2.788023 2.917331 2.076565 1.095419 1.814439 21 22 21 H 0.000000 22 H 1.805218 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3275428 0.7336932 0.5800756 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9122802507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000265 0.000157 0.000153 Rot= 1.000000 0.000041 0.000008 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206799457845 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=9.96D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=7.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.13D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.39D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.01D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.01D-08 NDo= 69 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 -0.000040559 -0.000029353 -0.000056836 2 1 -0.000005533 -0.000003550 -0.000007866 3 6 -0.000041894 -0.000009273 0.000007306 4 1 -0.000005226 0.000000203 0.000003797 5 6 0.000003439 -0.000043024 -0.000045849 6 6 -0.000006652 -0.000016559 0.000025253 7 1 0.000003996 -0.000004954 -0.000006001 8 1 0.000003458 -0.000002933 0.000003393 9 6 -0.000041794 0.000003967 0.000042669 10 8 -0.000071561 -0.000027283 0.000087692 11 8 -0.000070212 0.000098713 0.000030802 12 6 -0.000088825 0.000110301 0.000036213 13 1 -0.000005173 0.000011397 0.000003371 14 1 -0.000008249 0.000010249 0.000003490 15 1 -0.000010346 0.000008859 0.000002413 16 6 -0.000003159 -0.000078537 -0.000062281 17 8 -0.000148810 -0.000061051 -0.000278607 18 8 0.000214087 0.000005857 0.000112473 19 6 0.000253281 0.000019086 0.000075258 20 1 0.000021621 0.000005318 0.000013636 21 1 0.000017833 0.000003212 0.000005940 22 1 0.000030280 -0.000000645 0.000003734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278607 RMS 0.000068723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.022936081 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.39943 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549762 1.750031 -0.506874 2 1 0 2.554142 1.861992 -0.842365 3 6 0 0.334517 2.192192 -0.866138 4 1 0 -0.074391 2.827306 -1.615520 5 6 0 1.033452 0.912510 0.661441 6 6 0 -0.399856 1.427339 0.234416 7 1 0 1.341410 1.287373 1.662054 8 1 0 -0.873737 2.068179 1.009201 9 6 0 -1.372432 0.385372 -0.255174 10 8 0 -1.314000 -0.349795 -1.209118 11 8 0 -2.453701 0.399692 0.596648 12 6 0 -3.494458 -0.585241 0.351204 13 1 0 -4.322787 -0.219418 0.966464 14 1 0 -3.751402 -0.611993 -0.712900 15 1 0 -3.133368 -1.561646 0.690801 16 6 0 1.253969 -0.576263 0.620657 17 8 0 0.814755 -1.401569 1.386299 18 8 0 2.092766 -0.899756 -0.414169 19 6 0 2.331779 -2.317901 -0.638066 20 1 0 3.197934 -2.311643 -1.307386 21 1 0 2.543290 -2.825873 0.308482 22 1 0 1.445019 -2.741895 -1.121613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064832 0.000000 3 C 1.342162 2.244177 0.000000 4 H 2.242207 2.904959 1.064025 0.000000 5 C 1.527409 2.339966 2.111775 3.174636 0.000000 6 C 2.110605 3.174032 1.528242 2.342669 1.581699 7 H 2.227491 2.841306 2.867802 3.888236 1.112019 8 H 2.876291 3.901431 2.234313 2.846821 2.256962 9 C 3.234945 4.235939 2.559600 3.081963 2.627991 10 O 3.619882 4.470909 3.049088 3.434496 3.256215 11 O 4.366795 5.411799 3.623114 4.055627 3.525255 12 C 5.624406 6.633182 4.884373 5.216353 4.779275 13 H 6.366812 7.409203 5.555608 5.830784 5.483029 14 H 5.807232 6.774750 4.957990 5.115067 5.206511 15 H 5.859466 6.813197 5.342432 5.825749 4.846101 16 C 2.602012 3.126655 3.274186 4.283610 1.505568 17 O 3.749256 4.317781 4.268397 5.261642 2.434791 18 O 2.706440 2.832573 3.585507 4.475579 2.358684 19 C 4.144494 4.190786 4.937815 5.763526 3.716171 20 H 4.455837 4.248522 5.355220 6.100152 4.353897 21 H 4.752978 4.827073 5.607083 6.520159 4.047184 22 H 4.535005 4.743828 5.063961 5.793838 4.086972 6 7 8 9 10 6 C 0.000000 7 H 2.256047 0.000000 8 H 1.111545 2.437776 0.000000 9 C 1.507082 3.443009 2.163142 0.000000 10 O 2.465289 4.239711 3.310796 1.205775 0.000000 11 O 2.324984 4.040536 2.334595 1.376572 2.263060 12 C 3.693328 5.348890 3.787053 2.410970 2.691549 13 H 4.317070 5.902321 4.138946 3.250041 3.715233 14 H 4.035981 5.931672 4.293007 2.619875 2.501182 15 H 4.076077 5.392947 4.287533 2.790455 2.896269 16 C 2.626545 2.136654 3.416310 2.930837 3.161302 17 O 3.287071 2.753872 3.877159 3.266708 3.517672 18 O 3.471195 3.107856 4.431113 3.699247 3.541251 19 C 4.716977 4.389691 5.676841 4.601681 4.182254 20 H 5.413061 5.021670 6.413105 5.410109 4.920980 21 H 5.172756 4.493936 6.009894 5.095359 4.828329 22 H 4.756563 4.898422 5.749244 4.297504 3.652668 11 12 13 14 15 11 O 0.000000 12 C 1.453791 0.000000 13 H 2.003383 1.094761 0.000000 14 H 2.102962 1.095013 1.816826 0.000000 15 H 2.077898 1.095025 1.814466 1.803936 0.000000 16 C 3.834043 4.756074 5.598851 5.180096 4.497179 17 O 3.814564 4.506343 5.288486 5.087225 4.012109 18 O 4.835357 5.648166 6.597600 5.858869 5.382521 19 C 5.640093 6.158393 7.159707 6.318292 5.675001 20 H 6.551157 7.107706 8.130747 7.178823 6.681364 21 H 5.954598 6.440237 7.373572 6.750381 5.828283 22 H 5.293582 5.587377 6.632537 5.630837 5.063542 16 17 18 19 20 16 C 0.000000 17 O 1.208406 0.000000 18 O 1.370800 2.264246 0.000000 19 C 2.404030 2.690553 1.455470 0.000000 20 H 3.241588 3.709947 2.003162 1.094647 0.000000 21 H 2.611618 2.485591 2.105973 1.094863 1.817696 22 H 2.786031 2.912615 2.076904 1.095414 1.814480 21 22 21 H 0.000000 22 H 1.805111 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3315578 0.7318047 0.5786408 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8404951560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 IRC.chk" B after Tr= 0.000261 0.000161 0.000153 Rot= 1.000000 0.000040 0.000009 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206826325471 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=9.86D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.52D-05 Max=7.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.38D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.09D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.02D-08 NDo= 69 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 -0.000039419 -0.000028060 -0.000054286 2 1 -0.000005393 -0.000003359 -0.000007497 3 6 -0.000040363 -0.000009373 0.000007366 4 1 -0.000005021 0.000000117 0.000003719 5 6 0.000003263 -0.000041671 -0.000044041 6 6 -0.000006392 -0.000016728 0.000024328 7 1 0.000003790 -0.000004778 -0.000005813 8 1 0.000003351 -0.000002942 0.000003210 9 6 -0.000040405 0.000003197 0.000040906 10 8 -0.000069671 -0.000026628 0.000084286 11 8 -0.000067537 0.000094768 0.000029073 12 6 -0.000086266 0.000107354 0.000033817 13 1 -0.000004969 0.000011091 0.000003120 14 1 -0.000007965 0.000010038 0.000003285 15 1 -0.000010154 0.000008679 0.000002186 16 6 -0.000001841 -0.000076514 -0.000059907 17 8 -0.000136816 -0.000057789 -0.000268782 18 8 0.000203080 0.000005793 0.000109362 19 6 0.000242113 0.000018804 0.000072799 20 1 0.000020385 0.000005196 0.000013738 21 1 0.000016693 0.000003076 0.000005524 22 1 0.000029535 -0.000000270 0.000003607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268782 RMS 0.000065826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 19 Maximum DWI gradient std dev = 0.023781507 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.57663 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001484 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.150585 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05624 -12.57663 2 -0.05621 -12.39943 3 -0.05619 -12.22224 4 -0.05616 -12.04504 5 -0.05613 -11.86784 6 -0.05610 -11.69064 7 -0.05606 -11.51345 8 -0.05603 -11.33625 9 -0.05599 -11.15906 10 -0.05596 -10.98186 11 -0.05592 -10.80467 12 -0.05588 -10.62748 13 -0.05584 -10.45028 14 -0.05580 -10.27310 15 -0.05576 -10.09591 16 -0.05572 -9.91873 17 -0.05567 -9.74156 18 -0.05563 -9.56439 19 -0.05558 -9.38722 20 -0.05553 -9.21006 21 -0.05547 -9.03291 22 -0.05542 -8.85576 23 -0.05536 -8.67863 24 -0.05530 -8.50150 25 -0.05523 -8.32438 26 -0.05516 -8.14727 27 -0.05508 -7.97016 28 -0.05499 -7.79306 29 -0.05490 -7.61595 30 -0.05480 -7.43884 31 -0.05469 -7.26172 32 -0.05456 -7.08461 33 -0.05443 -6.90751 34 -0.05428 -6.73042 35 -0.05411 -6.55335 36 -0.05392 -6.37631 37 -0.05372 -6.19929 38 -0.05348 -6.02227 39 -0.05321 -5.84524 40 -0.05289 -5.66820 41 -0.05253 -5.49112 42 -0.05212 -5.31402 43 -0.05165 -5.13689 44 -0.05111 -4.95975 45 -0.05050 -4.78259 46 -0.04983 -4.60543 47 -0.04907 -4.42826 48 -0.04824 -4.25109 49 -0.04732 -4.07393 50 -0.04631 -3.89679 51 -0.04520 -3.71968 52 -0.04399 -3.54261 53 -0.04264 -3.36561 54 -0.04113 -3.18866 55 -0.03942 -3.01170 56 -0.03747 -2.83469 57 -0.03526 -2.65762 58 -0.03281 -2.48050 59 -0.03012 -2.30336 60 -0.02725 -2.12619 61 -0.02424 -1.94902 62 -0.02114 -1.77184 63 -0.01802 -1.59466 64 -0.01494 -1.41748 65 -0.01196 -1.24029 66 -0.00915 -1.06311 67 -0.00659 -0.88593 68 -0.00435 -0.70875 69 -0.00250 -0.53157 70 -0.00113 -0.35439 71 -0.00029 -0.17722 72 0.00000 0.00000 73 -0.00028 0.17723 74 -0.00110 0.35439 75 -0.00239 0.53157 76 -0.00408 0.70875 77 -0.00608 0.88594 78 -0.00830 1.06312 79 -0.01067 1.24030 80 -0.01312 1.41747 81 -0.01560 1.59465 82 -0.01807 1.77182 83 -0.02050 1.94900 84 -0.02287 2.12618 85 -0.02516 2.30335 86 -0.02736 2.48053 87 -0.02947 2.65771 88 -0.03147 2.83488 89 -0.03338 3.01206 90 -0.03518 3.18924 91 -0.03689 3.36641 92 -0.03849 3.54359 93 -0.04001 3.72076 94 -0.04143 3.89794 95 -0.04277 4.07511 96 -0.04403 4.25228 97 -0.04522 4.42945 98 -0.04633 4.60662 99 -0.04738 4.78379 100 -0.04837 4.96097 101 -0.04931 5.13814 102 -0.05019 5.31531 103 -0.05103 5.49249 104 -0.05181 5.66967 105 -0.05256 5.84684 106 -0.05327 6.02402 107 -0.05395 6.20119 108 -0.05459 6.37837 109 -0.05519 6.55555 110 -0.05577 6.73273 111 -0.05633 6.90990 112 -0.05685 7.08708 113 -0.05736 7.26426 114 -0.05784 7.44144 115 -0.05830 7.61862 116 -0.05874 7.79580 117 -0.05916 7.97298 118 -0.05957 8.15016 119 -0.05996 8.32735 120 -0.06034 8.50453 121 -0.06070 8.68171 122 -0.06104 8.85890 123 -0.06138 9.03608 124 -0.06170 9.21326 125 -0.06202 9.39045 126 -0.06232 9.56763 127 -0.06261 9.74481 128 -0.06289 9.92200 129 -0.06317 10.09918 130 -0.06343 10.27637 131 -0.06369 10.45355 132 -0.06394 10.63074 133 -0.06419 10.80792 134 -0.06443 10.98511 135 -0.06466 11.16229 136 -0.06489 11.33948 137 -0.06511 11.51667 138 -0.06533 11.69386 139 -0.06554 11.87105 140 -0.06575 12.04824 141 -0.06595 12.22543 142 -0.06615 12.40262 143 -0.06635 12.57981 144 -0.06655 12.75700 145 -0.06674 12.93420 146 -0.06692 13.11139 147 -0.06711 13.28858 148 -0.06729 13.46578 149 -0.06746 13.64297 150 -0.06764 13.82016 151 -0.06781 13.99736 152 -0.06798 14.17455 153 -0.06814 14.35175 154 -0.06831 14.52895 155 -0.06847 14.70614 156 -0.06862 14.88334 157 -0.06878 15.06053 158 -0.06893 15.23773 159 -0.06908 15.41492 160 -0.06922 15.59212 161 -0.06937 15.76932 162 -0.06951 15.94651 163 -0.06965 16.12371 164 -0.06978 16.30090 165 -0.06991 16.47810 166 -0.07004 16.65530 167 -0.07017 16.83249 168 -0.07030 17.00969 169 -0.07042 17.18689 170 -0.07054 17.36408 171 -0.07065 17.54128 172 -0.07077 17.71847 173 -0.07088 17.89567 174 -0.07099 18.07287 175 -0.07109 18.25006 176 -0.07120 18.42726 177 -0.07130 18.60445 178 -0.07140 18.78165 179 -0.07149 18.95885 180 -0.07159 19.13604 181 -0.07168 19.31324 182 -0.07177 19.49043 183 -0.07185 19.66763 184 -0.07193 19.84483 185 -0.07202 20.02202 186 -0.07209 20.19922 187 -0.07217 20.37641 188 -0.07224 20.55361 189 -0.07232 20.73081 190 -0.07239 20.90800 191 -0.07245 21.08520 192 -0.07252 21.26239 193 -0.07258 21.43959 194 -0.07264 21.61678 195 -0.07270 21.79398 196 -0.07276 21.97118 197 -0.07281 22.14837 198 -0.07286 22.32557 199 -0.07291 22.50276 200 -0.07296 22.67996 201 -0.07300 22.85715 202 -0.07305 23.03435 203 -0.07309 23.21154 204 -0.07313 23.38874 205 -0.07317 23.56593 206 -0.07320 23.74313 207 -0.07324 23.92032 208 -0.07327 24.09752 209 -0.07330 24.27471 210 -0.07333 24.45190 211 -0.07335 24.62910 -------------------------------------------------------------------------- Total number of points: 210 Total number of gradient calculations: 211 Total number of Hessian calculations: 211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549762 1.750031 -0.506874 2 1 0 2.554142 1.861992 -0.842365 3 6 0 0.334517 2.192192 -0.866138 4 1 0 -0.074391 2.827306 -1.615520 5 6 0 1.033452 0.912510 0.661441 6 6 0 -0.399856 1.427339 0.234416 7 1 0 1.341410 1.287373 1.662054 8 1 0 -0.873737 2.068179 1.009201 9 6 0 -1.372432 0.385372 -0.255174 10 8 0 -1.314000 -0.349795 -1.209118 11 8 0 -2.453701 0.399692 0.596648 12 6 0 -3.494458 -0.585241 0.351204 13 1 0 -4.322787 -0.219418 0.966464 14 1 0 -3.751402 -0.611993 -0.712900 15 1 0 -3.133368 -1.561646 0.690801 16 6 0 1.253969 -0.576263 0.620657 17 8 0 0.814755 -1.401569 1.386299 18 8 0 2.092766 -0.899756 -0.414169 19 6 0 2.331779 -2.317901 -0.638066 20 1 0 3.197934 -2.311643 -1.307386 21 1 0 2.543290 -2.825873 0.308482 22 1 0 1.445019 -2.741895 -1.121613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064832 0.000000 3 C 1.342162 2.244177 0.000000 4 H 2.242207 2.904959 1.064025 0.000000 5 C 1.527409 2.339966 2.111775 3.174636 0.000000 6 C 2.110605 3.174032 1.528242 2.342669 1.581699 7 H 2.227491 2.841306 2.867802 3.888236 1.112019 8 H 2.876291 3.901431 2.234313 2.846821 2.256962 9 C 3.234945 4.235939 2.559600 3.081963 2.627991 10 O 3.619882 4.470909 3.049088 3.434496 3.256215 11 O 4.366795 5.411799 3.623114 4.055627 3.525255 12 C 5.624406 6.633182 4.884373 5.216353 4.779275 13 H 6.366812 7.409203 5.555608 5.830784 5.483029 14 H 5.807232 6.774750 4.957990 5.115067 5.206511 15 H 5.859466 6.813197 5.342432 5.825749 4.846101 16 C 2.602012 3.126655 3.274186 4.283610 1.505568 17 O 3.749256 4.317781 4.268397 5.261642 2.434791 18 O 2.706440 2.832573 3.585507 4.475579 2.358684 19 C 4.144494 4.190786 4.937815 5.763526 3.716171 20 H 4.455837 4.248522 5.355220 6.100152 4.353897 21 H 4.752978 4.827073 5.607083 6.520159 4.047184 22 H 4.535005 4.743828 5.063961 5.793838 4.086972 6 7 8 9 10 6 C 0.000000 7 H 2.256047 0.000000 8 H 1.111545 2.437776 0.000000 9 C 1.507082 3.443009 2.163142 0.000000 10 O 2.465289 4.239711 3.310796 1.205775 0.000000 11 O 2.324984 4.040536 2.334595 1.376572 2.263060 12 C 3.693328 5.348890 3.787053 2.410970 2.691549 13 H 4.317070 5.902321 4.138946 3.250041 3.715233 14 H 4.035981 5.931672 4.293007 2.619875 2.501182 15 H 4.076077 5.392947 4.287533 2.790455 2.896269 16 C 2.626545 2.136654 3.416310 2.930837 3.161302 17 O 3.287071 2.753872 3.877159 3.266708 3.517672 18 O 3.471195 3.107856 4.431113 3.699247 3.541251 19 C 4.716977 4.389691 5.676841 4.601681 4.182254 20 H 5.413061 5.021670 6.413105 5.410109 4.920980 21 H 5.172756 4.493936 6.009894 5.095359 4.828329 22 H 4.756563 4.898422 5.749244 4.297504 3.652668 11 12 13 14 15 11 O 0.000000 12 C 1.453791 0.000000 13 H 2.003383 1.094761 0.000000 14 H 2.102962 1.095013 1.816826 0.000000 15 H 2.077898 1.095025 1.814466 1.803936 0.000000 16 C 3.834043 4.756074 5.598851 5.180096 4.497179 17 O 3.814564 4.506343 5.288486 5.087225 4.012109 18 O 4.835357 5.648166 6.597600 5.858869 5.382521 19 C 5.640093 6.158393 7.159707 6.318292 5.675001 20 H 6.551157 7.107706 8.130747 7.178823 6.681364 21 H 5.954598 6.440237 7.373572 6.750381 5.828283 22 H 5.293582 5.587377 6.632537 5.630837 5.063542 16 17 18 19 20 16 C 0.000000 17 O 1.208406 0.000000 18 O 1.370800 2.264246 0.000000 19 C 2.404030 2.690553 1.455470 0.000000 20 H 3.241588 3.709947 2.003162 1.094647 0.000000 21 H 2.611618 2.485591 2.105973 1.094863 1.817696 22 H 2.786031 2.912615 2.076904 1.095414 1.814480 21 22 21 H 0.000000 22 H 1.805111 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3315578 0.7318047 0.5786408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18987 -1.18243 -1.14849 -1.12493 -1.12394 Alpha occ. eigenvalues -- -0.98292 -0.96778 -0.88969 -0.87932 -0.77860 Alpha occ. eigenvalues -- -0.76900 -0.69545 -0.66994 -0.65098 -0.63183 Alpha occ. eigenvalues -- -0.61757 -0.61141 -0.59637 -0.58290 -0.54712 Alpha occ. eigenvalues -- -0.54344 -0.52640 -0.52055 -0.51127 -0.48549 Alpha occ. eigenvalues -- -0.47914 -0.47412 -0.45664 -0.42034 -0.41845 Alpha occ. eigenvalues -- -0.41670 -0.40492 -0.38702 Alpha virt. eigenvalues -- 0.00989 0.01179 0.02194 0.04090 0.04545 Alpha virt. eigenvalues -- 0.08463 0.09239 0.10287 0.11082 0.12234 Alpha virt. eigenvalues -- 0.12771 0.13495 0.15932 0.16844 0.17928 Alpha virt. eigenvalues -- 0.18532 0.19035 0.19258 0.19369 0.19420 Alpha virt. eigenvalues -- 0.19465 0.20825 0.20877 0.20917 0.21046 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18987 -1.18243 -1.14849 -1.12493 -1.12394 1 1 C 1S 0.10729 -0.00974 0.39297 -0.06884 -0.02114 2 1PX -0.05604 0.00863 -0.17117 0.04204 0.01711 3 1PY -0.01951 -0.00845 -0.02695 -0.00767 -0.00806 4 1PZ 0.02164 0.00599 0.06223 -0.01168 0.00088 5 2 H 1S 0.02479 -0.00121 0.10198 -0.01285 -0.00235 6 3 C 1S 0.11687 -0.02535 0.38135 -0.08628 -0.03510 7 1PX 0.00458 0.00654 0.07427 -0.00833 -0.00470 8 1PY -0.04943 0.00907 -0.10942 0.02078 0.00917 9 1PZ 0.04209 -0.00385 0.13088 -0.03496 -0.00698 10 4 H 1S 0.02978 -0.00947 0.09584 -0.02265 -0.01034 11 5 C 1S 0.17305 0.06217 0.39361 -0.08483 -0.01766 12 1PX -0.02981 0.01470 -0.04916 0.04341 0.01845 13 1PY -0.03434 -0.07727 0.09094 -0.03326 -0.01510 14 1PZ -0.03137 0.02285 -0.12255 -0.00600 -0.00960 15 6 C 1S 0.18498 -0.04182 0.37326 -0.13830 0.00077 16 1PX 0.00954 0.03209 0.15688 -0.00139 -0.04758 17 1PY -0.05967 0.01943 0.02616 0.00276 -0.00792 18 1PZ -0.04454 0.03148 -0.04452 -0.01161 0.02142 19 7 H 1S 0.05758 0.02974 0.12863 -0.03961 -0.01108 20 8 H 1S 0.05327 -0.01045 0.12390 -0.06472 0.01732 21 9 C 1S 0.41824 -0.26938 -0.03075 -0.07071 0.06972 22 1PX -0.00197 0.03380 0.11629 0.10575 -0.17899 23 1PY -0.13302 0.10652 0.12678 -0.08989 0.06091 24 1PZ -0.15174 0.11944 0.06986 -0.19732 0.21303 25 10 O 1S 0.51109 -0.37016 -0.19088 0.24949 -0.24787 26 1PX -0.01542 0.02082 0.03770 0.02255 -0.04189 27 1PY 0.16341 -0.11223 -0.02567 0.04253 -0.05034 28 1PZ 0.21818 -0.14926 -0.05944 0.03422 -0.02971 29 11 O 1S 0.17437 -0.13991 -0.15105 -0.45037 0.60958 30 1PX 0.06182 -0.03356 0.02230 -0.03549 0.02213 31 1PY -0.04589 0.03898 0.05519 0.04788 -0.08348 32 1PZ -0.09817 0.07334 0.04626 0.07560 -0.10620 33 12 C 1S 0.06505 -0.05734 -0.08335 -0.12892 0.19763 34 1PX 0.04727 -0.03746 -0.03826 -0.07511 0.10686 35 1PY 0.02141 -0.01916 -0.02699 -0.06223 0.08840 36 1PZ -0.01497 0.01049 0.00233 -0.00905 0.01153 37 13 H 1S 0.01411 -0.01405 -0.02717 -0.04385 0.06791 38 14 H 1S 0.03593 -0.02999 -0.03565 -0.04541 0.07180 39 15 H 1S 0.02830 -0.02371 -0.03190 -0.04607 0.07119 40 16 C 1S 0.30303 0.40734 0.05101 0.04172 0.04286 41 1PX -0.04395 -0.04891 0.04369 0.16798 0.13513 42 1PY -0.08390 -0.19935 0.16701 -0.01508 0.00391 43 1PZ 0.05818 0.12066 -0.11324 -0.21830 -0.17742 44 17 O 1S 0.32605 0.54430 -0.22376 -0.23141 -0.19651 45 1PX 0.06520 0.11136 -0.02806 0.00594 0.00316 46 1PY 0.12333 0.18074 -0.03054 -0.07617 -0.05920 47 1PZ -0.11979 -0.18343 0.03859 0.00917 0.00943 48 18 O 1S 0.14474 0.21329 0.10973 0.58905 0.47615 49 1PX -0.05887 -0.07285 -0.03196 -0.05790 -0.04782 50 1PY -0.01623 -0.05090 0.04733 -0.09323 -0.07032 51 1PZ 0.07272 0.10291 0.02534 0.07866 0.06507 52 19 C 1S 0.04677 0.08626 -0.00977 0.19731 0.15579 53 1PX -0.01799 -0.02685 -0.00240 -0.03080 -0.02442 54 1PY 0.02976 0.04916 0.01121 0.12865 0.10311 55 1PZ 0.02127 0.03404 -0.00028 0.03194 0.02553 56 20 H 1S 0.01005 0.02116 -0.00420 0.06826 0.05386 57 21 H 1S 0.02537 0.04519 -0.00748 0.07165 0.05636 58 22 H 1S 0.02034 0.03545 -0.00440 0.07124 0.05582 6 7 8 9 10 O O O O O Eigenvalues -- -0.98292 -0.96778 -0.88969 -0.87932 -0.77860 1 1 C 1S 0.14722 0.19618 -0.22917 -0.27019 -0.16049 2 1PX 0.01856 -0.09258 0.06882 -0.06050 -0.04387 3 1PY -0.03696 0.08604 -0.12064 0.02206 -0.04947 4 1PZ 0.03258 -0.05448 0.14321 -0.03122 0.15838 5 2 H 1S 0.06945 0.06106 -0.10510 -0.14932 -0.13144 6 3 C 1S -0.02305 0.26835 -0.33465 0.05859 -0.15666 7 1PX 0.09864 0.07656 -0.10282 -0.18666 -0.08068 8 1PY 0.00512 -0.00470 -0.03253 -0.01217 -0.03966 9 1PZ -0.01455 0.01807 0.05474 0.02964 0.14653 10 4 H 1S -0.02228 0.10273 -0.16719 0.04896 -0.13047 11 5 C 1S 0.18532 -0.14942 0.35726 -0.19671 0.18459 12 1PX 0.11054 -0.02831 -0.03855 -0.15691 -0.10890 13 1PY -0.06066 0.17827 -0.10883 0.00726 0.19128 14 1PZ -0.01814 -0.05349 0.11942 0.00558 0.10271 15 6 C 1S 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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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.179831 0.000000 0.000000 0.000000 20 H 0.000000 0.843372 0.000000 0.000000 21 H 0.000000 0.000000 0.847448 0.000000 22 H 0.000000 0.000000 0.000000 0.846195 Mulliken charges: 1 1 C -0.104094 2 H 0.170716 3 C -0.144539 4 H 0.170350 5 C -0.215604 6 C -0.208422 7 H 0.185114 8 H 0.188553 9 C 0.614972 10 O -0.490230 11 O -0.430329 12 C -0.178025 13 H 0.156559 14 H 0.152039 15 H 0.151234 16 C 0.615407 17 O -0.505730 18 O -0.411123 19 C -0.179831 20 H 0.156628 21 H 0.152552 22 H 0.153805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066621 3 C 0.025811 5 C -0.030490 6 C -0.019869 9 C 0.614972 10 O -0.490230 11 O -0.430329 12 C 0.281806 16 C 0.615407 17 O -0.505730 18 O -0.411123 19 C 0.283154 APT charges: 1 1 C -0.104094 2 H 0.170716 3 C -0.144539 4 H 0.170350 5 C -0.215604 6 C -0.208422 7 H 0.185114 8 H 0.188553 9 C 0.614972 10 O -0.490230 11 O -0.430329 12 C -0.178025 13 H 0.156559 14 H 0.152039 15 H 0.151234 16 C 0.615407 17 O -0.505730 18 O -0.411123 19 C -0.179831 20 H 0.156628 21 H 0.152552 22 H 0.153805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066621 3 C 0.025811 5 C -0.030490 6 C -0.019869 9 C 0.614972 10 O -0.490230 11 O -0.430329 12 C 0.281806 16 C 0.615407 17 O -0.505730 18 O -0.411123 19 C 0.283154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4048 Y= 1.4297 Z= -0.0282 Tot= 1.4862 N-N= 4.288404951560D+02 E-N=-7.730270517837D+02 KE=-3.969751083804D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189874 -1.008770 2 O -1.182427 -0.975343 3 O -1.148490 -1.098635 4 O -1.124934 -0.930674 5 O -1.123944 -0.920314 6 O -0.982920 -0.923707 7 O -0.967782 -0.911777 8 O -0.889689 -0.876111 9 O -0.879323 -0.864747 10 O -0.778598 -0.707854 11 O -0.769004 -0.715964 12 O -0.695448 -0.645287 13 O -0.669942 -0.574822 14 O -0.650983 -0.597784 15 O -0.631830 -0.520086 16 O -0.617572 -0.489525 17 O -0.611411 -0.514444 18 O -0.596367 -0.527774 19 O -0.582903 -0.515610 20 O -0.547115 -0.506020 21 O -0.543443 -0.487002 22 O -0.526397 -0.462773 23 O -0.520549 -0.458406 24 O -0.511270 -0.456185 25 O -0.485495 -0.413046 26 O -0.479143 -0.399167 27 O -0.474124 -0.410777 28 O -0.456638 -0.428229 29 O -0.420337 -0.306625 30 O -0.418450 -0.284146 31 O -0.416704 -0.287460 32 O -0.404919 -0.266755 33 O -0.387016 -0.362937 34 V 0.009891 -0.251221 35 V 0.011788 -0.263629 36 V 0.021942 -0.210982 37 V 0.040902 -0.206287 38 V 0.045449 -0.199904 39 V 0.084633 -0.221936 40 V 0.092390 -0.215274 41 V 0.102868 -0.196923 42 V 0.110815 -0.177136 43 V 0.122337 -0.154043 44 V 0.127705 -0.111518 45 V 0.134950 -0.165825 46 V 0.159321 -0.118193 47 V 0.168437 -0.071029 48 V 0.179284 -0.257168 49 V 0.185322 -0.245572 50 V 0.190349 -0.233646 51 V 0.192575 -0.248487 52 V 0.193686 -0.250173 53 V 0.194200 -0.227417 54 V 0.194645 -0.233191 55 V 0.208253 -0.266251 56 V 0.208766 -0.253222 57 V 0.209173 -0.269706 58 V 0.210459 -0.226762 Total kinetic energy from orbitals=-3.969751083804D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.257 -1.183 50.700 -13.438 0.451 56.665 This type of calculation cannot be archived. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 10 minutes 41.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:49:54 2018.