Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1316. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_TSIRCPM6_EXO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ---------------- EX2_TSIRCPM6_EXO ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.64825 1.64825 0. C 0.08486 2.34869 -1.35533 C 0.08486 0.94783 -1.35533 H -2.6902 1.64825 -0.34695 H 0.34509 3.06483 -2.11142 H 0.34509 0.23169 -2.11142 H -1.50531 1.64825 1.08822 O -0.98424 0.48323 -0.55784 O -0.98424 2.81328 -0.55783 C 1.80725 0.29344 -0.25807 H 1.64787 -0.78041 -0.35095 C 2.73654 0.94509 -1.06164 H 3.3312 0.39999 -1.78773 C 2.73654 2.35142 -1.06163 H 3.3312 2.89653 -1.78773 C 1.80724 3.00307 -0.25807 H 1.64786 4.07692 -0.35094 C 1.41623 2.41873 1.07535 H 2.13492 2.7905 1.83539 H 0.42484 2.8086 1.38216 C 1.41623 0.87777 1.07535 H 0.42485 0.4879 1.38216 H 2.13492 0.506 1.83539 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -1.648251 1.648250 0.000000 2 6 0 0.084862 2.348685 -1.355326 3 6 0 0.084862 0.947826 -1.355331 4 1 0 -2.690196 1.648250 -0.346948 5 1 0 0.345086 3.064825 -2.111415 6 1 0 0.345091 0.231690 -2.111421 7 1 0 -1.505314 1.648246 1.088219 8 8 0 -0.984239 0.483226 -0.557842 9 8 0 -0.984241 2.813279 -0.557834 10 6 0 1.807252 0.293435 -0.258074 11 1 0 1.647868 -0.780414 -0.350948 12 6 0 2.736541 0.945092 -1.061635 13 1 0 3.331202 0.399989 -1.787734 14 6 0 2.736537 2.351420 -1.061633 15 1 0 3.331197 2.896529 -1.787729 16 6 0 1.807243 3.003071 -0.258071 17 1 0 1.647859 4.076921 -0.350937 18 6 0 1.416232 2.418732 1.075350 19 1 0 2.134916 2.790499 1.835394 20 1 0 0.424843 2.808595 1.382164 21 6 0 1.416234 0.877767 1.075347 22 1 0 0.424845 0.487901 1.382156 23 1 0 2.134916 0.505999 1.835393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308938 1.400859 0.000000 4 H 1.098190 3.034532 3.034531 0.000000 5 H 3.230813 1.073426 2.262977 3.785890 0.000000 6 H 3.230813 2.262977 1.073425 3.785891 2.833135 7 H 1.097566 2.998364 2.998364 1.861088 3.958325 8 O 1.452371 2.293228 1.412381 2.076547 3.293228 9 O 1.452371 1.412382 2.293229 2.076547 2.060097 10 C 3.720568 2.897351 2.144488 4.697921 3.640523 11 H 4.109255 3.639097 2.537437 4.971642 4.425195 12 C 4.565950 3.014586 2.667895 5.518576 3.363683 13 H 5.435908 3.810921 3.320515 6.315952 4.015347 14 C 4.565948 2.667891 3.014584 5.518574 2.707402 15 H 5.435906 3.320511 3.810919 6.315950 3.008314 16 C 3.720562 2.144478 2.897345 4.697914 2.361483 17 H 4.109251 2.537431 3.639094 4.971638 2.412641 18 C 3.337825 2.772298 3.137566 4.413539 3.423487 19 H 4.357265 3.818195 4.216502 5.417477 4.342355 20 H 2.748544 2.796597 3.327451 3.746958 3.503871 21 C 3.337826 3.137566 2.772301 4.413540 4.010740 22 H 2.748544 3.327448 2.796597 3.746958 4.341882 23 H 4.357265 4.216503 3.818200 5.417477 5.032730 6 7 8 9 10 6 H 0.000000 7 H 3.958324 0.000000 8 O 2.060096 2.082860 0.000000 9 O 3.293229 2.082861 2.330053 0.000000 10 C 2.361487 3.823756 2.813948 3.772519 0.000000 11 H 2.412643 4.232275 2.927043 4.459308 1.089578 12 C 2.707402 4.807248 3.783032 4.193824 1.390664 13 H 3.008315 5.763778 4.488050 5.095063 2.161860 14 C 3.363677 4.807246 4.193820 3.783030 2.396785 15 H 4.015342 5.763777 5.095060 4.488048 3.382063 16 C 3.640515 3.823752 3.772513 2.813941 2.709636 17 H 4.425190 4.232273 4.459304 2.927037 3.787980 18 C 4.010736 3.021464 3.489378 2.930056 2.539253 19 H 5.032725 3.887710 4.558532 3.931565 3.274950 20 H 4.341882 2.271193 3.340131 2.397735 3.305672 21 C 3.423486 3.021464 2.930058 3.489379 1.507432 22 H 3.503867 2.271192 2.397735 3.340130 2.153885 23 H 4.342356 3.887708 3.931567 4.558532 2.129589 11 12 13 14 15 11 H 0.000000 12 C 2.160476 0.000000 13 H 2.508250 1.085347 0.000000 14 C 3.390967 1.406328 2.165394 0.000000 15 H 4.291602 2.165395 2.496540 1.085348 0.000000 16 C 3.787979 2.396787 3.382064 1.390665 2.161860 17 H 4.857335 3.390969 4.291603 2.160477 2.508251 18 C 3.510344 2.912308 3.992453 2.512853 3.477442 19 H 4.215297 3.487156 4.502521 2.991238 3.816982 20 H 4.168987 3.845614 4.929154 3.394861 4.301494 21 C 2.199440 2.512854 3.477443 2.912308 3.992454 22 H 2.471448 3.394860 4.301493 3.845611 4.929152 23 H 2.583053 2.991242 3.816987 3.487160 4.502525 16 17 18 19 20 16 C 0.000000 17 H 1.089578 0.000000 18 C 1.507433 2.199440 0.000000 19 H 2.129590 2.583050 1.110128 0.000000 20 H 2.153885 2.471449 1.108594 1.769207 0.000000 21 C 2.539254 3.510345 1.540965 2.180073 2.192051 22 H 3.305669 4.168985 2.192051 2.903743 2.320694 23 H 3.274955 4.215299 2.180073 2.284500 2.903741 21 22 23 21 C 0.000000 22 H 1.108593 0.000000 23 H 1.110128 1.769207 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000306 1.0978076 1.0231871 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.114742175673 3.114741930008 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 C2 Shell 2 SP 6 bf 5 - 8 0.160366751671 4.438372253896 -2.561194960779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.160366751671 1.791132393108 -2.561204409410 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -5.083732871202 3.114741930008 -0.655636702352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.652118844875 5.791680726701 -3.989996102867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.652128293506 0.437831479208 -3.990007441224 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.844630391416 3.114734371104 2.056435882603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -1.859941346723 0.913165631769 -1.054168605421 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -1.859945126175 5.316327676878 -1.054153487612 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.415212145692 0.554512619283 -0.487689182018 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 H11 Shell 11 S 6 bf 29 - 29 3.114020035728 -1.474767898790 -0.663195606884 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 C12 Shell 12 SP 6 bf 30 - 33 5.171313853995 1.785965881861 -2.006199403086 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 34 - 34 6.295060285903 0.755870497646 -3.378327658448 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 C14 Shell 14 SP 6 bf 35 - 38 5.171306295091 4.443540654869 -2.006195623634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.295050837272 5.473647377441 -3.378318209818 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 3.415195138157 5.674982579091 -0.487683512840 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 H17 Shell 17 S 6 bf 44 - 44 3.114003028193 7.704264986890 -0.663174819896 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 C18 Shell 18 SP 6 bf 45 - 48 2.676291433211 4.570741900326 2.032116996999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 4.034407369298 5.273279715571 3.468392005942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 0.802837732056 5.307476199671 2.611911430734 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 2.676295212663 1.658740069964 2.032111327820 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 0.802841511508 0.922000101441 2.611896312925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.034407369298 0.956200364994 3.468390116215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3650596485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300779566E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.33187 -0.11908 0.00000 -0.34958 0.29621 2 1PX 0.15156 -0.02325 0.00000 0.02437 -0.03454 3 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 4 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 5 2 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 6 1PX -0.13048 0.09778 -0.11556 0.00271 0.01709 7 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 8 1PZ 0.10478 -0.00691 0.08466 -0.04912 0.00418 9 3 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 10 1PX -0.13048 0.09778 0.11555 0.00271 0.01709 11 1PY 0.07006 0.01764 0.11104 0.07827 -0.04172 12 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 13 4 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 14 5 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 15 6 H 1S 0.07242 0.05048 -0.06544 0.16180 -0.08341 16 7 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 17 8 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 18 1PX 0.05742 0.03528 -0.05467 0.16515 -0.14870 19 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 20 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 21 9 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 22 1PX 0.05742 0.03528 0.05467 0.16515 -0.14871 23 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 24 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 25 10 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04376 26 1PX -0.01825 0.03886 0.01517 0.02024 0.12740 27 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 28 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 29 11 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 30 12 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38464 31 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01172 32 1PY 0.00886 0.06370 0.01133 0.03196 0.09503 33 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 34 13 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16453 35 14 C 1S 0.05037 0.35476 0.01502 0.14091 0.38462 36 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01173 37 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09505 38 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 39 15 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 40 16 C 1S 0.07568 0.34944 0.04558 -0.01414 0.04372 41 1PX -0.01825 0.03886 -0.01517 0.02024 0.12740 42 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 43 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 44 17 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00058 45 18 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28368 46 1PX -0.01142 0.03523 -0.00482 0.00652 0.03093 47 1PY -0.01308 -0.04998 0.01502 0.05625 0.05011 48 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 49 19 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 50 20 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 51 21 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28366 52 1PX -0.01142 0.03523 0.00482 0.00652 0.03093 53 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05013 54 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 55 22 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 56 23 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.00001 0.43115 0.00000 0.00000 0.04224 2 1PX 0.00000 -0.09796 0.00000 0.00000 -0.02503 3 1PY -0.06684 0.00000 -0.27616 -0.10148 0.00000 4 1PZ 0.00000 0.08085 0.00000 0.00000 0.01773 5 2 C 1S 0.08250 0.26145 0.33696 0.09356 -0.04195 6 1PX 0.05058 0.11499 -0.02722 -0.02451 0.06284 7 1PY 0.05902 -0.21538 0.22901 0.06339 0.08145 8 1PZ 0.00119 -0.11225 -0.03617 0.00896 0.03022 9 3 C 1S -0.08252 0.26144 -0.33697 -0.09356 -0.04195 10 1PX -0.05058 0.11499 0.02722 0.02451 0.06284 11 1PY 0.05901 0.21538 0.22900 0.06339 -0.08145 12 1PZ -0.00119 -0.11224 0.03617 -0.00896 0.03022 13 4 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 14 5 H 1S 0.07184 0.10569 0.25180 0.05403 0.01553 15 6 H 1S -0.07185 0.10569 -0.25180 -0.05403 0.01553 16 7 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 17 8 O 1S 0.09095 -0.37412 0.10978 0.04681 0.03742 18 1PX -0.05512 -0.09074 -0.28286 -0.11639 -0.01520 19 1PY 0.02226 0.16765 0.06253 0.02359 -0.03605 20 1PZ 0.02398 0.07009 0.24510 0.06974 0.03434 21 9 O 1S -0.09094 -0.37412 -0.10978 -0.04681 0.03742 22 1PX 0.05511 -0.09073 0.28286 0.11639 -0.01520 23 1PY 0.02226 -0.16765 0.06253 0.02359 0.03605 24 1PZ -0.02397 0.07009 -0.24510 -0.06974 0.03434 25 10 C 1S -0.45394 -0.02355 0.05756 0.06513 0.36561 26 1PX -0.03380 -0.04073 0.02487 0.17617 -0.02622 27 1PY 0.01884 0.00080 0.00321 0.00865 -0.13715 28 1PZ -0.00206 -0.01771 0.11102 -0.23802 -0.01592 29 11 H 1S -0.21778 -0.00843 0.01280 0.01916 0.25249 30 12 C 1S -0.23769 -0.07765 -0.00975 0.29741 -0.19335 31 1PX 0.07875 -0.02542 0.00871 -0.01659 -0.17510 32 1PY 0.16944 -0.01739 0.00562 -0.19922 -0.22350 33 1PZ -0.06391 -0.01098 0.02738 -0.01128 0.15041 34 13 H 1S -0.10907 -0.03512 -0.01379 0.19244 -0.13855 35 14 C 1S 0.23773 -0.07765 0.00975 -0.29741 -0.19335 36 1PX -0.07875 -0.02542 -0.00871 0.01659 -0.17510 37 1PY 0.16943 0.01739 0.00562 -0.19922 0.22350 38 1PZ 0.06391 -0.01098 -0.02738 0.01128 0.15041 39 15 H 1S 0.10908 -0.03512 0.01379 -0.19244 -0.13854 40 16 C 1S 0.45395 -0.02355 -0.05756 -0.06513 0.36561 41 1PX 0.03382 -0.04073 -0.02487 -0.17617 -0.02622 42 1PY 0.01883 -0.00080 0.00321 0.00865 0.13715 43 1PZ 0.00205 -0.01771 -0.11102 0.23802 -0.01592 44 17 H 1S 0.21778 -0.00843 -0.01280 -0.01915 0.25249 45 18 C 1S 0.23450 -0.02637 -0.17097 0.31602 -0.15477 46 1PX 0.02802 -0.02641 -0.01190 -0.02754 0.03888 47 1PY 0.13935 0.00032 -0.09397 0.17132 0.15152 48 1PZ -0.07890 -0.00224 -0.00724 0.03227 -0.19135 49 19 H 1S 0.11099 -0.02196 -0.10082 0.17610 -0.10277 50 20 H 1S 0.10597 0.00700 -0.09157 0.19323 -0.08798 51 21 C 1S -0.23452 -0.02637 0.17097 -0.31602 -0.15476 52 1PX -0.02801 -0.02641 0.01191 0.02754 0.03888 53 1PY 0.13935 -0.00032 -0.09397 0.17132 -0.15152 54 1PZ 0.07890 -0.00224 0.00724 -0.03227 -0.19135 55 22 H 1S -0.10598 0.00700 0.09157 -0.19323 -0.08798 56 23 H 1S -0.11100 -0.02196 0.10082 -0.17611 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.09886 0.01921 0.03061 0.00000 0.14286 2 1PX 0.32121 0.22119 -0.05172 0.00000 -0.31591 3 1PY 0.00000 0.00000 0.00000 0.15656 0.00001 4 1PZ -0.05330 0.41436 0.23577 0.00000 0.15186 5 2 C 1S -0.07135 0.01611 0.04090 0.03966 -0.02165 6 1PX -0.05315 0.09265 0.14227 0.10805 -0.25465 7 1PY -0.25473 0.06639 0.09476 0.02867 0.18048 8 1PZ 0.25139 0.13366 -0.03157 -0.05789 0.20295 9 3 C 1S -0.07135 0.01611 0.04090 -0.03966 -0.02166 10 1PX -0.05315 0.09265 0.14227 -0.10805 -0.25466 11 1PY 0.25473 -0.06639 -0.09476 0.02867 -0.18047 12 1PZ 0.25139 0.13366 -0.03158 0.05790 0.20298 13 4 H 1S -0.23987 -0.20489 0.00456 0.00000 0.25919 14 5 H 1S -0.26671 0.00220 0.09419 0.08635 -0.07216 15 6 H 1S -0.26671 0.00220 0.09419 -0.08635 -0.07219 16 7 H 1S -0.07024 0.30831 0.16746 0.00000 0.15715 17 8 O 1S -0.14364 -0.00056 0.12565 0.02635 -0.15320 18 1PX 0.11169 0.23597 0.02283 0.12728 0.31778 19 1PY 0.27358 -0.06625 -0.21349 -0.04264 0.00406 20 1PZ 0.09820 0.21830 0.10825 -0.11791 -0.29413 21 9 O 1S -0.14364 -0.00056 0.12565 -0.02636 -0.15321 22 1PX 0.11169 0.23597 0.02283 -0.12728 0.31775 23 1PY -0.27358 0.06625 0.21349 -0.04264 -0.00406 24 1PZ 0.09820 0.21830 0.10825 0.11791 -0.29411 25 10 C 1S 0.02669 -0.01466 -0.05583 -0.22117 0.00934 26 1PX 0.01838 -0.11316 -0.03104 0.13854 -0.00534 27 1PY 0.12928 -0.12153 0.29056 0.17466 0.02455 28 1PZ 0.03991 -0.06276 -0.01507 0.00380 0.08082 29 11 H 1S -0.07860 0.08651 -0.20886 -0.24496 -0.01433 30 12 C 1S -0.01425 0.02937 -0.03587 0.23071 0.01929 31 1PX -0.06884 0.07036 -0.19175 0.12891 0.05212 32 1PY 0.06256 -0.03263 0.19569 -0.13118 0.06942 33 1PZ 0.11714 -0.16557 0.15873 -0.10411 0.04300 34 13 H 1S -0.10089 0.11984 -0.21943 0.25447 -0.01383 35 14 C 1S -0.01425 0.02936 -0.03587 -0.23071 0.01929 36 1PX -0.06884 0.07036 -0.19175 -0.12891 0.05213 37 1PY -0.06256 0.03263 -0.19569 -0.13118 -0.06942 38 1PZ 0.11714 -0.16556 0.15873 0.10411 0.04299 39 15 H 1S -0.10089 0.11984 -0.21943 -0.25447 -0.01382 40 16 C 1S 0.02669 -0.01466 -0.05583 0.22117 0.00933 41 1PX 0.01838 -0.11316 -0.03104 -0.13854 -0.00535 42 1PY -0.12928 0.12153 -0.29056 0.17466 -0.02455 43 1PZ 0.03991 -0.06276 -0.01508 -0.00380 0.08082 44 17 H 1S -0.07860 0.08651 -0.20886 0.24496 -0.01434 45 18 C 1S -0.03706 -0.02634 -0.01675 -0.16837 -0.00855 46 1PX 0.01445 -0.23285 -0.02051 0.00301 0.01562 47 1PY -0.03133 0.06319 -0.14512 -0.06476 0.02054 48 1PZ -0.12961 0.02849 -0.14808 -0.17460 -0.08609 49 19 H 1S -0.07537 -0.08124 -0.11862 -0.17287 -0.03352 50 20 H 1S -0.05289 0.16720 -0.04683 -0.12668 -0.02210 51 21 C 1S -0.03706 -0.02634 -0.01675 0.16837 -0.00856 52 1PX 0.01445 -0.23285 -0.02051 -0.00301 0.01562 53 1PY 0.03133 -0.06320 0.14512 -0.06476 -0.02054 54 1PZ -0.12961 0.02849 -0.14808 0.17460 -0.08610 55 22 H 1S -0.05289 0.16720 -0.04683 0.12668 -0.02211 56 23 H 1S -0.07538 -0.08124 -0.11862 0.17287 -0.03353 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.00001 0.04239 -0.00936 0.00000 0.06156 2 1PX 0.00001 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0.03376 -0.15624 50 20 H 1S 0.10004 0.05180 -0.06768 -0.05457 0.17877 51 21 C 1S -0.05749 -0.27267 -0.03012 0.01627 -0.05819 52 1PX 0.09068 -0.09635 0.06508 -0.05162 0.13999 53 1PY 0.03135 -0.15985 -0.14991 -0.00951 0.02727 54 1PZ 0.03416 0.41109 -0.08436 -0.01296 0.14297 55 22 H 1S 0.10004 -0.05180 0.06768 -0.05457 0.17877 56 23 H 1S -0.04354 -0.07210 -0.01842 0.03376 -0.15624 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S 0.04663 0.07709 0.00001 0.00000 0.00082 2 1PX 0.00432 0.02592 0.00000 0.00000 -0.01176 3 1PY 0.00000 0.00000 -0.05828 0.01135 0.00000 4 1PZ 0.09267 -0.00558 0.00000 0.00000 0.02576 5 2 C 1S 0.03058 -0.29946 0.11901 -0.02609 0.05789 6 1PX 0.01383 -0.04557 0.09087 -0.03656 0.01148 7 1PY 0.02696 -0.27551 0.34084 -0.06159 0.06122 8 1PZ -0.01912 0.18598 -0.31124 0.03636 -0.03986 9 3 C 1S 0.03058 -0.29944 -0.11905 0.02609 0.05789 10 1PX 0.01383 -0.04556 -0.09088 0.03656 0.01148 11 1PY -0.02696 0.27545 0.34088 -0.06159 -0.06122 12 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1S 0.06151 -0.02223 0.00189 0.08801 -0.12987 52 1PX 0.38355 0.04429 -0.01781 -0.08847 -0.04496 53 1PY -0.03417 0.00035 -0.01899 -0.01886 0.04125 54 1PZ 0.05100 0.01764 -0.00391 -0.06446 -0.09308 55 22 H 1S 0.30653 0.05262 -0.02901 -0.14680 0.08187 56 23 H 1S -0.35510 -0.02565 0.00714 0.03095 0.17570 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.00000 0.02495 0.00000 0.00000 0.00000 2 1PX 0.00000 -0.00725 0.00000 0.00000 0.00000 3 1PY -0.00717 0.00000 -0.00113 -0.01216 0.00394 4 1PZ 0.00000 0.02460 0.00000 0.00000 0.00000 5 2 C 1S -0.00292 -0.01428 0.00690 -0.00474 0.00406 6 1PX -0.00101 -0.00287 0.01419 0.01213 -0.00099 7 1PY -0.00078 -0.01272 0.02186 0.00370 -0.01158 8 1PZ -0.00156 0.00164 -0.00438 -0.00306 0.00903 9 3 C 1S 0.00292 -0.01428 -0.00690 0.00474 -0.00406 10 1PX 0.00101 -0.00287 -0.01419 -0.01212 0.00099 11 1PY -0.00077 0.01271 0.02186 0.00370 -0.01158 12 1PZ 0.00156 0.00164 0.00438 0.00306 -0.00903 13 4 H 1S 0.00000 -0.01282 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23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.14045 47 1PY 0.00000 0.99973 48 1PZ 0.00000 0.00000 1.03230 49 19 H 1S 0.00000 0.00000 0.00000 0.86220 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.08578 52 1PX 0.00000 1.14045 53 1PY 0.00000 0.00000 0.99973 54 1PZ 0.00000 0.00000 0.00000 1.03230 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86220 Gross orbital populations: 1 1 1 C 1S 1.12623 2 1PX 0.96800 3 1PY 0.68993 4 1PZ 1.00715 5 2 C 1S 1.13192 6 1PX 0.90475 7 1PY 0.97694 8 1PZ 0.97949 9 3 C 1S 1.13192 10 1PX 0.90475 11 1PY 0.97694 12 1PZ 0.97949 13 4 H 1S 0.87185 14 5 H 1S 0.82325 15 6 H 1S 0.82325 16 7 H 1S 0.87622 17 8 O 1S 1.85706 18 1PX 1.48808 19 1PY 1.39668 20 1PZ 1.68402 21 9 O 1S 1.85707 22 1PX 1.48808 23 1PY 1.39668 24 1PZ 1.68402 25 10 C 1S 1.12205 26 1PX 0.94919 27 1PY 1.04517 28 1PZ 0.96439 29 11 H 1S 0.87018 30 12 C 1S 1.10313 31 1PX 1.02338 32 1PY 1.00411 33 1PZ 1.07076 34 13 H 1S 0.85787 35 14 C 1S 1.10313 36 1PX 1.02338 37 1PY 1.00411 38 1PZ 1.07076 39 15 H 1S 0.85787 40 16 C 1S 1.12205 41 1PX 0.94919 42 1PY 1.04517 43 1PZ 0.96439 44 17 H 1S 0.87018 45 18 C 1S 1.08578 46 1PX 1.14045 47 1PY 0.99973 48 1PZ 1.03230 49 19 H 1S 0.86220 50 20 H 1S 0.85745 51 21 C 1S 1.08578 52 1PX 1.14045 53 1PY 0.99973 54 1PZ 1.03230 55 22 H 1S 0.85745 56 23 H 1S 0.86220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871849 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823254 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823253 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876216 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425838 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425839 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080796 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201372 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201373 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857866 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080794 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258255 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862204 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857454 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258254 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857454 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 C 0.208686 2 C 0.006907 3 C 0.006906 4 H 0.128151 5 H 0.176746 6 H 0.176747 7 H 0.123784 8 O -0.425838 9 O -0.425839 10 C -0.080796 11 H 0.129821 12 C -0.201372 13 H 0.142134 14 C -0.201373 15 H 0.142134 16 C -0.080794 17 H 0.129821 18 C -0.258255 19 H 0.137796 20 H 0.142546 21 C -0.258254 22 H 0.142546 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183653 3 C 0.183653 8 O -0.425838 9 O -0.425839 10 C 0.049026 12 C -0.059238 14 C -0.059239 16 C 0.049027 18 C 0.022087 21 C 0.022088 APT charges: 1 1 C 0.208686 2 C 0.006907 3 C 0.006906 4 H 0.128151 5 H 0.176746 6 H 0.176747 7 H 0.123784 8 O -0.425838 9 O -0.425839 10 C -0.080796 11 H 0.129821 12 C -0.201372 13 H 0.142134 14 C -0.201373 15 H 0.142134 16 C -0.080794 17 H 0.129821 18 C -0.258255 19 H 0.137796 20 H 0.142546 21 C -0.258254 22 H 0.142546 23 H 0.137796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183653 3 C 0.183653 8 O -0.425838 9 O -0.425839 10 C 0.049026 12 C -0.059238 14 C -0.059239 16 C 0.049027 18 C 0.022087 21 C 0.022088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833650596485D+02 E-N=-6.904639586099D+02 KE=-3.754907570833D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083891 -1.115494 3 O -1.061952 -0.869014 4 O -0.971861 -0.974434 5 O -0.947496 -0.964104 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807155 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619384 13 O -0.624523 -0.617282 14 O -0.599626 -0.643698 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500864 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474261 -0.404818 24 O -0.463245 -0.468010 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229131 39 V 0.158996 -0.146476 40 V 0.166129 -0.166938 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186226 44 V 0.185229 -0.246042 45 V 0.194130 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260398 55 V 0.239252 -0.215196 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907570833D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.516 0.000 83.841 -10.166 0.000 46.268 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000372 0.000000100 0.000000051 2 6 0.000000531 0.000001779 0.000000404 3 6 0.000000546 -0.000001330 0.000000432 4 1 -0.000000076 0.000000021 0.000000028 5 1 -0.000000109 -0.000000109 -0.000000027 6 1 0.000000034 -0.000000038 -0.000000149 7 1 0.000000007 0.000000027 0.000000236 8 8 0.000000035 -0.000000277 -0.000000109 9 8 0.000000228 -0.000000101 -0.000000282 10 6 -0.000001008 0.000000051 -0.000000756 11 1 0.000000175 -0.000000378 0.000000163 12 6 0.000000101 0.000001117 -0.000000154 13 1 0.000000146 -0.000000080 -0.000000061 14 6 0.000000166 -0.000000375 -0.000000018 15 1 -0.000000051 -0.000000084 0.000000060 16 6 -0.000000385 -0.000000688 -0.000000612 17 1 0.000000092 0.000000185 -0.000000016 18 6 -0.000000270 0.000000297 0.000000089 19 1 0.000000186 0.000000051 0.000000207 20 1 0.000000047 -0.000000082 0.000000012 21 6 -0.000000007 -0.000000025 0.000000393 22 1 -0.000000100 -0.000000057 0.000000007 23 1 0.000000086 -0.000000006 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340782 -0.000003 0.377954 2 6 0 -0.594991 0.707617 -0.966799 3 6 0 -0.594991 -0.707611 -0.966804 4 1 0 -3.382764 -0.000003 0.030954 5 1 0 -0.364428 1.409815 -1.747521 6 1 0 -0.364423 -1.409806 -1.747527 7 1 0 -2.198522 -0.000007 1.466336 8 8 0 -1.677571 -1.164680 -0.179902 9 8 0 -1.677573 1.164679 -0.179894 10 6 0 1.097069 -1.351069 0.113989 11 1 0 0.953896 -2.427782 0.026352 12 6 0 2.045151 -0.697468 -0.685732 13 1 0 2.645535 -1.250924 -1.400875 14 6 0 2.045147 0.697474 -0.685730 15 1 0 2.645529 1.250936 -1.400870 16 6 0 1.097059 1.351069 0.113992 17 1 0 0.953887 2.427784 0.026364 18 6 0 0.723166 0.770599 1.454740 19 1 0 1.443603 1.143064 2.211767 20 1 0 -0.268003 1.159837 1.764458 21 6 0 0.723168 -0.770606 1.454737 22 1 0 -0.268001 -1.159847 1.764450 23 1 0 1.443603 -1.143071 2.211766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314492 0.000000 3 C 2.314491 1.415228 0.000000 4 H 1.098242 3.044325 3.044324 0.000000 5 H 3.226640 1.075067 2.268518 3.776362 0.000000 6 H 3.226641 2.268519 1.075066 3.776363 2.819621 7 H 1.097640 2.998698 2.998697 1.860847 3.959845 8 O 1.451732 2.301451 1.414250 2.075721 3.287825 9 O 1.451732 1.414252 2.301452 2.075721 2.059586 10 C 3.703225 2.875649 2.108368 4.679869 3.636437 11 H 4.107632 3.635399 2.518809 4.969985 4.428517 12 C 4.566651 3.003933 2.655081 5.519272 3.372553 13 H 5.439889 3.811208 3.314304 6.321022 4.032316 14 C 4.566648 2.655077 3.003930 5.519269 2.727799 15 H 5.439887 3.314300 3.811207 6.321020 3.034016 16 C 3.703218 2.108358 2.875643 4.679862 2.367410 17 H 4.107628 2.518803 3.635396 4.969981 2.433286 18 C 3.337825 2.757781 3.128342 4.413577 3.441793 19 H 4.357871 3.801152 4.205256 5.418151 4.360745 20 H 2.750279 2.787685 3.324767 3.748600 3.522184 21 C 3.337826 3.128342 2.757784 4.413578 4.023874 22 H 2.750278 3.324765 2.787684 3.748599 4.352746 23 H 4.357871 4.205257 3.801157 5.418151 5.046004 6 7 8 9 10 6 H 0.000000 7 H 3.959844 0.000000 8 O 2.059585 2.082776 0.000000 9 O 3.287827 2.082776 2.329359 0.000000 10 C 2.367414 3.809872 2.796379 3.756859 0.000000 11 H 2.433288 4.231475 2.926189 4.457908 1.089720 12 C 2.727799 4.809013 3.785870 4.193106 1.402002 13 H 3.034017 5.766331 4.493045 5.100509 2.168546 14 C 3.372547 4.809012 4.193102 3.785868 2.394772 15 H 4.032311 5.766330 5.100506 4.493043 3.385700 16 C 3.636429 3.809868 3.756852 2.796372 2.702138 17 H 4.428513 4.231474 4.457904 2.926184 3.782579 18 C 4.023871 3.021627 3.490115 2.931020 2.537497 19 H 5.045999 3.889390 4.559330 3.932207 3.277416 20 H 4.352746 2.271788 3.342274 2.401544 3.300321 21 C 3.441792 3.021627 2.931022 3.490116 1.508093 22 H 3.522181 2.271786 2.401544 3.342273 2.150349 23 H 4.360746 3.889388 3.932209 4.559330 2.136356 11 12 13 14 15 11 H 0.000000 12 C 2.166078 0.000000 13 H 2.506714 1.085451 0.000000 14 C 3.386018 1.394941 2.160591 0.000000 15 H 4.293199 2.160591 2.501860 1.085452 0.000000 16 C 3.782578 2.394773 3.385700 1.402003 2.168547 17 H 4.855566 3.386020 4.293201 2.166079 2.506715 18 C 3.510438 2.912814 3.992066 2.516862 3.475732 19 H 4.215067 3.484955 4.497443 2.992640 3.808859 20 H 4.169540 3.847557 4.931511 3.401156 4.303053 21 C 2.199944 2.516862 3.475733 2.912814 3.992067 22 H 2.474201 3.401155 4.303053 3.847554 4.931509 23 H 2.581923 2.992644 3.808864 3.484960 4.497448 16 17 18 19 20 16 C 0.000000 17 H 1.089721 0.000000 18 C 1.508094 2.199944 0.000000 19 H 2.136356 2.581921 1.109436 0.000000 20 H 2.150349 2.474201 1.108985 1.769170 0.000000 21 C 2.537498 3.510438 1.541205 2.180424 2.192022 22 H 3.300318 4.169538 2.192021 2.903976 2.319685 23 H 3.277420 4.215069 2.180425 2.286135 2.903975 21 22 23 21 C 0.000000 22 H 1.108985 0.000000 23 H 1.109436 1.769170 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037316 1.1009502 1.0258635 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5223018093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= -1.310706 -3.114747 0.715210 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669776818313E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798482 0.000000105 -0.000466183 2 6 0.011892718 0.007597914 0.008267138 3 6 0.011892638 -0.007597449 0.008267066 4 1 0.000077460 0.000000022 -0.000054496 5 1 -0.001243602 -0.000756429 -0.000858404 6 1 -0.001243462 0.000756281 -0.000858532 7 1 0.000012657 0.000000026 -0.000027554 8 8 0.000106326 0.000431236 -0.000652385 9 8 0.000106511 -0.000431595 -0.000652541 10 6 -0.015039880 0.002744076 -0.005191900 11 1 0.000067321 0.000070769 -0.000029752 12 6 0.002447423 0.005239236 -0.002770829 13 1 0.000576783 -0.000175704 0.000663178 14 6 0.002447505 -0.005238485 -0.002770719 15 1 0.000576583 0.000175542 0.000663298 16 6 -0.015039389 -0.002744761 -0.005191842 17 1 0.000067253 -0.000070965 -0.000029921 18 6 0.000560084 0.000124730 0.000747965 19 1 0.000128797 0.000049245 -0.000123572 20 1 0.000059448 -0.000039674 0.000222694 21 6 0.000560347 -0.000124456 0.000748278 22 1 0.000059299 0.000039534 0.000222688 23 1 0.000128696 -0.000049199 -0.000123674 ------------------------------------------------------------------- Cartesian Forces: Max 0.015039880 RMS 0.004082480 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 = 0.000014992 at pt 45 Maximum DWI gradient std dev = 0.024148977 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339878 -0.000003 0.377416 2 6 0 -0.581657 0.715831 -0.957295 3 6 0 -0.581657 -0.715826 -0.957300 4 1 0 -3.381825 -0.000003 0.030198 5 1 0 -0.380615 1.401918 -1.761727 6 1 0 -0.380609 -1.401910 -1.761733 7 1 0 -2.198390 -0.000007 1.465975 8 8 0 -1.677542 -1.164332 -0.180439 9 8 0 -1.677544 1.164331 -0.180431 10 6 0 1.080229 -1.347910 0.108013 11 1 0 0.955068 -2.427433 0.026155 12 6 0 2.047823 -0.691644 -0.688755 13 1 0 2.653811 -1.253731 -1.392227 14 6 0 2.047820 0.691651 -0.688753 15 1 0 2.653805 1.253743 -1.392222 16 6 0 1.080220 1.347910 0.108016 17 1 0 0.955058 2.427433 0.026165 18 6 0 0.723839 0.770737 1.455616 19 1 0 1.445280 1.143759 2.210323 20 1 0 -0.267397 1.159223 1.767504 21 6 0 0.723841 -0.770744 1.455613 22 1 0 -0.267395 -1.159234 1.767496 23 1 0 1.445280 -1.143766 2.210322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320606 0.000000 3 C 2.320606 1.431657 0.000000 4 H 1.098278 3.054260 3.054259 0.000000 5 H 3.221805 1.076218 2.274283 3.766118 0.000000 6 H 3.221807 2.274284 1.076217 3.766120 2.803828 7 H 1.097716 2.999748 2.999747 1.860639 3.960778 8 O 1.451052 2.310732 1.416205 2.074756 3.281483 9 O 1.451052 1.416206 2.310732 2.074756 2.058876 10 C 3.685996 2.855832 2.072749 4.661849 3.632018 11 H 4.107611 3.634392 2.501661 4.970017 4.432212 12 C 4.568043 2.994540 2.643269 5.520539 3.381063 13 H 5.444299 3.812688 3.308588 6.326454 4.049289 14 C 4.568040 2.643264 2.994538 5.520536 2.748281 15 H 5.444297 3.308583 3.812685 6.326451 3.060423 16 C 3.685989 2.072739 2.855826 4.661842 2.373372 17 H 4.107606 2.501653 3.634387 4.970011 2.456066 18 C 3.338100 2.743988 3.120313 4.413879 3.459697 19 H 4.358344 3.784891 4.195279 5.418679 4.379238 20 H 2.751604 2.778468 3.322518 3.749893 3.539377 21 C 3.338102 3.120313 2.743992 4.413881 4.036281 22 H 2.751604 3.322516 2.778468 3.749892 4.362079 23 H 4.358344 4.195280 3.784896 5.418679 5.058812 6 7 8 9 10 6 H 0.000000 7 H 3.960777 0.000000 8 O 2.058876 2.082694 0.000000 9 O 3.281485 2.082694 2.328663 0.000000 10 C 2.373376 3.796082 2.778886 3.741639 0.000000 11 H 2.456069 4.231993 2.927241 4.458036 1.089832 12 C 2.748280 4.811606 3.789481 4.193018 1.414838 13 H 3.060424 5.769314 4.498560 5.106477 2.176178 14 C 3.381057 4.811604 4.193015 3.789479 2.393925 15 H 4.049283 5.769313 5.106473 4.498557 3.390494 16 C 3.632009 3.796078 3.741633 2.778878 2.695820 17 H 4.432206 4.231991 4.458031 2.927234 3.778304 18 C 4.036277 3.022180 3.491102 2.932269 2.536082 19 H 5.058807 3.890833 4.560158 3.932958 3.280455 20 H 4.362079 2.272326 3.343934 2.404785 3.294802 21 C 3.459696 3.022180 2.932271 3.491103 1.508694 22 H 3.539374 2.272325 2.404784 3.343933 2.146059 23 H 4.379239 3.890831 3.932960 4.560158 2.143511 11 12 13 14 15 11 H 0.000000 12 C 2.172136 0.000000 13 H 2.505018 1.085373 0.000000 14 C 3.381402 1.383295 2.155599 0.000000 15 H 4.295178 2.155599 2.507473 1.085373 0.000000 16 C 3.778303 2.393926 3.390494 1.414838 2.176179 17 H 4.854865 3.381403 4.295179 2.172136 2.505018 18 C 3.510714 2.913730 3.991675 2.521408 3.473938 19 H 4.214772 3.483736 4.492980 2.995347 3.801442 20 H 4.170229 3.849567 4.933528 3.407646 4.304210 21 C 2.200326 2.521409 3.473939 2.913731 3.991676 22 H 2.476895 3.407646 4.304210 3.849565 4.933526 23 H 2.580444 2.995351 3.801447 3.483741 4.492985 16 17 18 19 20 16 C 0.000000 17 H 1.089833 0.000000 18 C 1.508695 2.200326 0.000000 19 H 2.143511 2.580443 1.108696 0.000000 20 H 2.146060 2.476896 1.109389 1.769065 0.000000 21 C 2.536083 3.510714 1.541481 2.180684 2.191940 22 H 3.294800 4.170228 2.191940 2.903985 2.318457 23 H 3.280458 4.214774 2.180684 2.287525 2.903982 21 22 23 21 C 0.000000 22 H 1.109389 0.000000 23 H 1.108696 1.769065 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066330 1.1037254 1.0281500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6420994283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= -0.000089 0.000000 -0.000109 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106379247844E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001708615 0.000000047 -0.001017453 2 6 0.023917928 0.014286841 0.016996011 3 6 0.023917763 -0.014286761 0.016995876 4 1 0.000152509 0.000000007 -0.000121272 5 1 -0.002387063 -0.001393454 -0.001835314 6 1 -0.002387033 0.001393432 -0.001835325 7 1 0.000019622 0.000000007 -0.000054745 8 8 0.000164495 0.000857174 -0.001315667 9 8 0.000164504 -0.000857269 -0.001315675 10 6 -0.029915798 0.005832862 -0.011164797 11 1 0.000150010 0.000120936 -0.000050066 12 6 0.004409060 0.008981997 -0.005141499 13 1 0.001232867 -0.000415321 0.001371974 14 6 0.004409212 -0.008981816 -0.005141547 15 1 0.001232844 0.000415333 0.001371957 16 6 -0.029915807 -0.005833124 -0.011164834 17 1 0.000149989 -0.000120943 -0.000050101 18 6 0.001104693 0.000215282 0.001510337 19 1 0.000277351 0.000128495 -0.000271955 20 1 0.000106091 -0.000107724 0.000497840 21 6 0.001104710 -0.000215236 0.001510369 22 1 0.000106088 0.000107718 0.000497835 23 1 0.000277351 -0.000128484 -0.000271948 ------------------------------------------------------------------- Cartesian Forces: Max 0.029915807 RMS 0.008108539 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 = 0.000015068 at pt 13 Maximum DWI gradient std dev = 0.011048859 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338886 -0.000003 0.376828 2 6 0 -0.568153 0.723758 -0.947570 3 6 0 -0.568154 -0.723752 -0.947575 4 1 0 -3.380785 -0.000003 0.029330 5 1 0 -0.396099 1.393118 -1.774616 6 1 0 -0.396093 -1.393109 -1.774622 7 1 0 -2.198276 -0.000007 1.465597 8 8 0 -1.677466 -1.163963 -0.180994 9 8 0 -1.677468 1.163962 -0.180986 10 6 0 1.063310 -1.344603 0.101610 11 1 0 0.955985 -2.426828 0.025847 12 6 0 2.050255 -0.686746 -0.691607 13 1 0 2.662393 -1.256761 -1.382965 14 6 0 2.050251 0.686753 -0.691605 15 1 0 2.662387 1.256773 -1.382960 16 6 0 1.063301 1.344602 0.101613 17 1 0 0.955975 2.426828 0.025857 18 6 0 0.724454 0.770846 1.456438 19 1 0 1.447243 1.144706 2.208340 20 1 0 -0.266680 1.158465 1.770964 21 6 0 0.724456 -0.770852 1.456435 22 1 0 -0.266678 -1.158476 1.770955 23 1 0 1.447243 -1.144714 2.208339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326661 0.000000 3 C 2.326661 1.447510 0.000000 4 H 1.098320 3.064157 3.064156 0.000000 5 H 3.216196 1.077799 2.279197 3.755444 0.000000 6 H 3.216198 2.279198 1.077799 3.755446 2.786227 7 H 1.097811 3.000751 3.000750 1.860427 3.960759 8 O 1.450326 2.319849 1.418452 2.073725 3.274171 9 O 1.450326 1.418453 2.319849 2.073725 2.057686 10 C 3.668601 2.835589 2.036644 4.643614 3.625633 11 H 4.107170 3.632730 2.484153 4.969614 4.434161 12 C 4.569216 2.985147 2.631151 5.521554 3.388715 13 H 5.448771 3.814243 3.303043 6.331984 4.065664 14 C 4.569213 2.631146 2.985145 5.521552 2.767037 15 H 5.448768 3.303038 3.814241 6.331980 3.086474 16 C 3.668594 2.036633 2.835583 4.643607 2.377485 17 H 4.107164 2.484145 3.632725 4.969608 2.477571 18 C 3.338236 2.729891 3.111903 4.414050 3.476000 19 H 4.358850 3.768128 4.184825 5.419252 4.395856 20 H 2.753126 2.769527 3.320253 3.751398 3.555692 21 C 3.338238 3.111903 2.729895 4.414051 4.046987 22 H 2.753125 3.320251 2.769527 3.751397 4.370178 23 H 4.358850 4.184826 3.768133 5.419252 5.069756 6 7 8 9 10 6 H 0.000000 7 H 3.960759 0.000000 8 O 2.057686 2.082618 0.000000 9 O 3.274173 2.082618 2.327925 0.000000 10 C 2.377489 3.782372 2.761222 3.726207 0.000000 11 H 2.477575 4.232221 2.927913 4.457760 1.090170 12 C 2.767036 4.814058 3.792672 4.193062 1.426895 13 H 3.086474 5.772333 4.504189 5.112635 2.183745 14 C 3.388710 4.814056 4.193060 3.792670 2.393669 15 H 4.065658 5.772331 5.112632 4.504186 3.395313 16 C 3.625624 3.782368 3.726200 2.761215 2.689204 17 H 4.434155 4.232219 4.457755 2.927906 3.773718 18 C 4.046984 3.022689 3.491975 2.933416 2.534858 19 H 5.069751 3.892537 4.560995 3.933582 3.283652 20 H 4.370178 2.272965 3.345763 2.408415 3.289523 21 C 3.475998 3.022689 2.933418 3.491976 1.509822 22 H 3.555688 2.272964 2.408414 3.345762 2.142481 23 H 4.395857 3.892535 3.933585 4.560995 2.150736 11 12 13 14 15 11 H 0.000000 12 C 2.177166 0.000000 13 H 2.503125 1.085175 0.000000 14 C 3.377357 1.373500 2.151730 0.000000 15 H 4.297146 2.151730 2.513534 1.085175 0.000000 16 C 3.773717 2.393669 3.395314 1.426895 2.183746 17 H 4.853655 3.377358 4.297146 2.177166 2.503125 18 C 3.510743 2.914862 3.991116 2.525648 3.471871 19 H 4.214316 3.482461 4.487884 2.997168 3.792963 20 H 4.170691 3.851915 4.935590 3.413931 4.305384 21 C 2.200555 2.525649 3.471872 2.914862 3.991116 22 H 2.479723 3.413930 4.305383 3.851913 4.935588 23 H 2.578453 2.997172 3.792968 3.482465 4.487888 16 17 18 19 20 16 C 0.000000 17 H 1.090170 0.000000 18 C 1.509823 2.200555 0.000000 19 H 2.150736 2.578452 1.107949 0.000000 20 H 2.142481 2.479723 1.109740 1.768903 0.000000 21 C 2.534858 3.510743 1.541698 2.181088 2.191699 22 H 3.289521 4.170690 2.191699 2.904045 2.316941 23 H 3.283656 4.214319 2.181088 2.289420 2.904042 21 22 23 21 C 0.000000 22 H 1.109740 0.000000 23 H 1.107949 1.768903 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097215 1.1066289 1.0304605 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7778480544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= -0.000062 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168391320528E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.70D-09 Max=7.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002567731 0.000000030 -0.001513913 2 6 0.033041325 0.018547369 0.023832135 3 6 0.033041189 -0.018547368 0.023831984 4 1 0.000223353 0.000000006 -0.000187656 5 1 -0.003059104 -0.001983021 -0.002305634 6 1 -0.003059105 0.001983014 -0.002305655 7 1 0.000024279 0.000000004 -0.000079334 8 8 0.000387943 0.001221356 -0.001841956 9 8 0.000387956 -0.001221404 -0.001841956 10 6 -0.040968879 0.008421280 -0.016342746 11 1 0.000135689 0.000188375 -0.000091182 12 6 0.005337774 0.010198660 -0.006522373 13 1 0.001748870 -0.000625297 0.001982206 14 6 0.005337891 -0.010198508 -0.006522433 15 1 0.001748851 0.000625312 0.001982192 16 6 -0.040968950 -0.008421463 -0.016342838 17 1 0.000135695 -0.000188386 -0.000091188 18 6 0.001360607 0.000226157 0.001896485 19 1 0.000444687 0.000224823 -0.000489149 20 1 0.000163449 -0.000170515 0.000772817 21 6 0.001360615 -0.000226124 0.001896517 22 1 0.000163446 0.000170512 0.000772817 23 1 0.000444689 -0.000224811 -0.000489139 ------------------------------------------------------------------- Cartesian Forces: Max 0.040968950 RMS 0.011082577 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006533411 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337773 -0.000003 0.376178 2 6 0 -0.554436 0.731184 -0.937552 3 6 0 -0.554436 -0.731178 -0.937558 4 1 0 -3.379629 -0.000003 0.028352 5 1 0 -0.410449 1.383518 -1.785808 6 1 0 -0.410443 -1.383509 -1.785814 7 1 0 -2.198154 -0.000007 1.465187 8 8 0 -1.677304 -1.163574 -0.181573 9 8 0 -1.677306 1.163573 -0.181565 10 6 0 1.046345 -1.341033 0.094653 11 1 0 0.956342 -2.425888 0.025294 12 6 0 2.052316 -0.682846 -0.694194 13 1 0 2.671195 -1.260022 -1.373028 14 6 0 2.052312 0.682852 -0.694192 15 1 0 2.671188 1.260034 -1.373024 16 6 0 1.046336 1.341032 0.094656 17 1 0 0.956333 2.425888 0.025303 18 6 0 0.724975 0.770922 1.457165 19 1 0 1.449647 1.145938 2.205570 20 1 0 -0.265799 1.157601 1.775002 21 6 0 0.724977 -0.770929 1.457162 22 1 0 -0.265798 -1.157611 1.774993 23 1 0 1.449647 -1.145946 2.205569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332554 0.000000 3 C 2.332554 1.462362 0.000000 4 H 1.098384 3.073976 3.073974 0.000000 5 H 3.209811 1.079726 2.283024 3.744508 0.000000 6 H 3.209812 2.283026 1.079726 3.744511 2.767027 7 H 1.097923 3.001600 3.001600 1.860209 3.959671 8 O 1.449552 2.328614 1.421025 2.072650 3.265910 9 O 1.449552 1.421026 2.328614 2.072650 2.055942 10 C 3.651009 2.814609 1.999970 4.625149 3.616843 11 H 4.106000 3.629962 2.466085 4.968459 4.433935 12 C 4.569994 2.975543 2.618533 5.522172 3.395098 13 H 5.453175 3.815656 3.297575 6.337506 4.081080 14 C 4.569992 2.618529 2.975541 5.522169 2.783478 15 H 5.453172 3.297570 3.815653 6.337503 3.111612 16 C 3.651003 1.999960 2.814603 4.625142 2.379111 17 H 4.105994 2.466077 3.629957 4.968453 2.496948 18 C 3.338155 2.715353 3.102885 4.414024 3.490176 19 H 4.359404 3.750678 4.173627 5.419905 4.409931 20 H 2.754964 2.760995 3.317947 3.753234 3.570900 21 C 3.338156 3.102885 2.715356 4.414025 4.055574 22 H 2.754963 3.317945 2.760994 3.753233 4.376935 23 H 4.359404 4.173628 3.750683 5.419905 5.078309 6 7 8 9 10 6 H 0.000000 7 H 3.959671 0.000000 8 O 2.055942 2.082544 0.000000 9 O 3.265912 2.082544 2.327147 0.000000 10 C 2.379115 3.768752 2.743366 3.710474 0.000000 11 H 2.496951 4.231907 2.927853 4.456807 1.090790 12 C 2.783477 4.816190 3.795253 4.193105 1.437869 13 H 3.111612 5.775263 4.509802 5.118872 2.191070 14 C 3.395092 4.816189 4.193102 3.795251 2.393817 15 H 4.081074 5.775261 5.118869 4.509799 3.399962 16 C 3.616835 3.768747 3.710468 2.743359 2.682065 17 H 4.433929 4.231905 4.456801 2.927847 3.768634 18 C 4.055571 3.023090 3.492661 2.934376 2.533786 19 H 5.078305 3.894587 4.561811 3.934026 3.286890 20 H 4.376936 2.273771 3.347892 2.412579 3.284580 21 C 3.490175 3.023091 2.934378 3.492662 1.511532 22 H 3.570896 2.273770 2.412579 3.347891 2.139838 23 H 4.409932 3.894585 3.934028 4.561811 2.157933 11 12 13 14 15 11 H 0.000000 12 C 2.181059 0.000000 13 H 2.501053 1.084877 0.000000 14 C 3.373882 1.365698 2.149092 0.000000 15 H 4.299071 2.149092 2.520056 1.084877 0.000000 16 C 3.768633 2.393817 3.399962 1.437870 2.191070 17 H 4.851776 3.373882 4.299072 2.181059 2.501053 18 C 3.510468 2.916097 3.990301 2.529411 3.469431 19 H 4.213656 3.480846 4.481873 2.997711 3.783056 20 H 4.170911 3.854586 4.937705 3.419934 4.306559 21 C 2.200606 2.529412 3.469432 2.916098 3.990301 22 H 2.482660 3.419933 4.306559 3.854584 4.937703 23 H 2.575888 2.997715 3.783061 3.480851 4.481878 16 17 18 19 20 16 C 0.000000 17 H 1.090790 0.000000 18 C 1.511532 2.200606 0.000000 19 H 2.157934 2.575887 1.107202 0.000000 20 H 2.139838 2.482661 1.110033 1.768695 0.000000 21 C 2.533787 3.510468 1.541851 2.181660 2.191321 22 H 3.284577 4.170910 2.191321 2.904219 2.315212 23 H 3.286894 4.213658 2.181660 2.291884 2.904216 21 22 23 21 C 0.000000 22 H 1.110033 0.000000 23 H 1.107202 1.768695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131908 1.1097482 1.0328687 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9396768051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245746355051E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003344523 0.000000024 -0.001933498 2 6 0.039078308 0.020275145 0.028638823 3 6 0.039078237 -0.020275211 0.028638697 4 1 0.000287882 0.000000006 -0.000245019 5 1 -0.003255344 -0.002449133 -0.002310690 6 1 -0.003255365 0.002449130 -0.002310722 7 1 0.000031495 0.000000002 -0.000101211 8 8 0.000815535 0.001498531 -0.002226379 9 8 0.000815553 -0.001498555 -0.002226374 10 6 -0.047977190 0.010490842 -0.020499378 11 1 0.000008114 0.000290925 -0.000165484 12 6 0.005239464 0.009500032 -0.006917523 13 1 0.002087251 -0.000784174 0.002464048 14 6 0.005239541 -0.009499888 -0.006917583 15 1 0.002087230 0.000784188 0.002464038 16 6 -0.047977221 -0.010490974 -0.020499467 17 1 0.000008133 -0.000290931 -0.000165478 18 6 0.001310268 0.000174947 0.001886937 19 1 0.000628352 0.000326149 -0.000766344 20 1 0.000233301 -0.000215348 0.001035977 21 6 0.001310279 -0.000174919 0.001886982 22 1 0.000233297 0.000215347 0.001035980 23 1 0.000628355 -0.000326135 -0.000766332 ------------------------------------------------------------------- Cartesian Forces: Max 0.047977221 RMS 0.012979462 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 = 0.000015278 at pt 45 Maximum DWI gradient std dev = 0.004540111 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03075 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336528 -0.000003 0.375467 2 6 0 -0.540564 0.738069 -0.927264 3 6 0 -0.540564 -0.738063 -0.927270 4 1 0 -3.378351 -0.000003 0.027269 5 1 0 -0.423326 1.373290 -1.795103 6 1 0 -0.423320 -1.373281 -1.795110 7 1 0 -2.198007 -0.000007 1.464741 8 8 0 -1.677029 -1.163167 -0.182171 9 8 0 -1.677031 1.163166 -0.182163 10 6 0 1.029374 -1.337214 0.087186 11 1 0 0.955976 -2.424583 0.024442 12 6 0 2.053988 -0.679812 -0.696509 13 1 0 2.680104 -1.263475 -1.362431 14 6 0 2.053984 0.679819 -0.696508 15 1 0 2.680098 1.263487 -1.362426 16 6 0 1.029365 1.337213 0.087189 17 1 0 0.955966 2.424583 0.024451 18 6 0 0.725383 0.770967 1.457758 19 1 0 1.452554 1.147437 2.201905 20 1 0 -0.264715 1.156690 1.779637 21 6 0 0.725385 -0.770974 1.457755 22 1 0 -0.264714 -1.156700 1.779629 23 1 0 1.452554 -1.147445 2.201904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338235 0.000000 3 C 2.338235 1.476132 0.000000 4 H 1.098470 3.083653 3.083652 0.000000 5 H 3.202756 1.081848 2.285759 3.733516 0.000000 6 H 3.202758 2.285760 1.081848 3.733519 2.746571 7 H 1.098046 3.002259 3.002259 1.859982 3.957527 8 O 1.448741 2.336967 1.423881 2.071548 3.256829 9 O 1.448740 1.423883 2.336967 2.071548 2.053656 10 C 3.633254 2.792957 1.962856 4.606490 3.605576 11 H 4.103948 3.625981 2.447394 4.966386 4.431372 12 C 4.570328 2.965692 2.605445 5.522345 3.399885 13 H 5.457403 3.816837 3.292131 6.342909 4.095243 14 C 4.570326 2.605440 2.965690 5.522343 2.797299 15 H 5.457400 3.292126 3.816835 6.342906 3.135364 16 C 3.633247 1.962846 2.792951 4.606483 2.377948 17 H 4.103943 2.447385 3.625977 4.966380 2.513651 18 C 3.337820 2.700376 3.093242 4.413765 3.501918 19 H 4.360005 3.732533 4.161654 5.420637 4.421087 20 H 2.757180 2.752935 3.315649 3.755457 3.584807 21 C 3.337822 3.093243 2.700380 4.413766 4.061833 22 H 2.757179 3.315647 2.752935 3.755456 4.382319 23 H 4.360005 4.161655 3.732538 5.420637 5.084201 6 7 8 9 10 6 H 0.000000 7 H 3.957527 0.000000 8 O 2.053656 2.082469 0.000000 9 O 3.256831 2.082469 2.326333 0.000000 10 C 2.377952 3.755232 2.725337 3.694465 0.000000 11 H 2.513655 4.230915 2.926871 4.455037 1.091648 12 C 2.797298 4.817945 3.797191 4.193044 1.447822 13 H 3.135364 5.777994 4.515272 5.125060 2.198121 14 C 3.399880 4.817944 4.193042 3.797190 2.394248 15 H 4.095237 5.777992 5.125057 4.515270 3.404396 16 C 3.605568 3.755227 3.694459 2.725330 2.674426 17 H 4.431366 4.230912 4.455032 2.926865 3.763036 18 C 4.061830 3.023352 3.493111 2.935090 2.532845 19 H 5.084196 3.897004 4.562566 3.934252 3.290077 20 H 4.382319 2.274802 3.350382 2.417300 3.280032 21 C 3.501917 3.023352 2.935092 3.493112 1.513769 22 H 3.584804 2.274801 2.417300 3.350380 2.138132 23 H 4.421089 3.897002 3.934254 4.562566 2.164977 11 12 13 14 15 11 H 0.000000 12 C 2.183947 0.000000 13 H 2.498841 1.084498 0.000000 14 C 3.370860 1.359631 2.147527 0.000000 15 H 4.300914 2.147527 2.526961 1.084498 0.000000 16 C 3.763035 2.394248 3.404396 1.447823 2.198122 17 H 4.849166 3.370861 4.300914 2.183947 2.498840 18 C 3.509859 2.917331 3.989154 2.532656 3.466544 19 H 4.212750 3.478702 4.474803 2.996862 3.771576 20 H 4.170889 3.857515 4.939813 3.425648 4.307655 21 C 2.200450 2.532657 3.466545 2.917331 3.989155 22 H 2.485617 3.425647 4.307655 3.857514 4.939811 23 H 2.572745 2.996866 3.771581 3.478707 4.474808 16 17 18 19 20 16 C 0.000000 17 H 1.091649 0.000000 18 C 1.513769 2.200450 0.000000 19 H 2.164978 2.572743 1.106464 0.000000 20 H 2.138133 2.485618 1.110262 1.768449 0.000000 21 C 2.532845 3.509859 1.541941 2.182392 2.190843 22 H 3.280030 4.170887 2.190843 2.904544 2.313390 23 H 3.290081 4.212752 2.182392 2.294882 2.904541 21 22 23 21 C 0.000000 22 H 1.110262 0.000000 23 H 1.106465 1.768449 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171039 1.1131053 1.0353954 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1311220103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332421656776E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004034372 0.000000017 -0.002272986 2 6 0.042719466 0.020307762 0.031858171 3 6 0.042719502 -0.020307899 0.031858099 4 1 0.000345438 0.000000006 -0.000292603 5 1 -0.003109478 -0.002770579 -0.002033588 6 1 -0.003109516 0.002770583 -0.002033627 7 1 0.000042527 0.000000001 -0.000120104 8 8 0.001400683 0.001696276 -0.002494560 9 8 0.001400712 -0.001696285 -0.002494561 10 6 -0.052003350 0.012076412 -0.023660666 11 1 -0.000195345 0.000405318 -0.000261736 12 6 0.004503545 0.007971826 -0.006683305 13 1 0.002280721 -0.000896037 0.002837969 14 6 0.004503580 -0.007971689 -0.006683362 15 1 0.002280700 0.000896050 0.002837960 16 6 -0.052003292 -0.012076483 -0.023660715 17 1 -0.000195315 -0.000405322 -0.000261722 18 6 0.001065152 0.000096159 0.001578399 19 1 0.000816043 0.000418421 -0.001071783 20 1 0.000311325 -0.000237270 0.001274014 21 6 0.001065164 -0.000096131 0.001578458 22 1 0.000311319 0.000237269 0.001274020 23 1 0.000816047 -0.000418407 -0.001071770 ------------------------------------------------------------------- Cartesian Forces: Max 0.052003350 RMS 0.014096891 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 = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257855 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28842 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335146 -0.000003 0.374700 2 6 0 -0.526605 0.744405 -0.916731 3 6 0 -0.526606 -0.744399 -0.916737 4 1 0 -3.376938 -0.000003 0.026083 5 1 0 -0.434494 1.362626 -1.802463 6 1 0 -0.434488 -1.362617 -1.802470 7 1 0 -2.197819 -0.000007 1.464254 8 8 0 -1.676616 -1.162744 -0.182789 9 8 0 -1.676618 1.162743 -0.182781 10 6 0 1.012425 -1.333173 0.079274 11 1 0 0.954779 -2.422913 0.023249 12 6 0 2.055268 -0.677491 -0.698557 13 1 0 2.689030 -1.267081 -1.351171 14 6 0 2.055265 0.677498 -0.698555 15 1 0 2.689024 1.267093 -1.351167 16 6 0 1.012416 1.333173 0.079277 17 1 0 0.954770 2.422913 0.023259 18 6 0 0.725672 0.770984 1.458184 19 1 0 1.456005 1.149172 2.197277 20 1 0 -0.263390 1.155789 1.784859 21 6 0 0.725674 -0.770990 1.458181 22 1 0 -0.263389 -1.155800 1.784851 23 1 0 1.456005 -1.149180 2.197276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343663 0.000000 3 C 2.343663 1.488804 0.000000 4 H 1.098573 3.093127 3.093126 0.000000 5 H 3.195195 1.084068 2.287477 3.722675 0.000000 6 H 3.195197 2.287478 1.084067 3.722678 2.725242 7 H 1.098175 3.002698 3.002698 1.859747 3.954431 8 O 1.447903 2.344870 1.426961 2.070432 3.247107 9 O 1.447903 1.426962 2.344869 2.070432 2.050901 10 C 3.615363 2.770735 1.925437 4.587666 3.591913 11 H 4.100929 3.620768 2.428061 4.963293 4.426467 12 C 4.570187 2.955581 2.591940 5.522042 3.402881 13 H 5.461361 3.817738 3.286676 6.348092 4.107971 14 C 4.570185 2.591935 2.955579 5.522040 2.808365 15 H 5.461358 3.286671 3.817735 6.348089 3.157397 16 C 3.615357 1.925426 2.770728 4.587659 2.373892 17 H 4.100924 2.428053 3.620764 4.963287 2.527355 18 C 3.337209 2.684981 3.082991 4.413245 3.511103 19 H 4.360644 3.713708 4.148908 5.421441 4.429162 20 H 2.759815 2.745380 3.313400 3.758101 3.597352 21 C 3.337210 3.082991 2.684985 4.413247 4.065724 22 H 2.759814 3.313398 2.745380 3.758101 4.386407 23 H 4.360644 4.148909 3.713713 5.421441 5.087344 6 7 8 9 10 6 H 0.000000 7 H 3.954431 0.000000 8 O 2.050901 2.082394 0.000000 9 O 3.247110 2.082394 2.325488 0.000000 10 C 2.373897 3.741814 2.707151 3.678210 0.000000 11 H 2.527359 4.229166 2.924845 4.452374 1.092700 12 C 2.808364 4.819283 3.798480 4.192787 1.456867 13 H 3.157398 5.780431 4.520494 5.131088 2.204891 14 C 3.402876 4.819281 4.192784 3.798478 2.394855 15 H 4.107965 5.780430 5.131084 4.520491 3.408596 16 C 3.591905 3.741809 3.678203 2.707144 2.666346 17 H 4.426461 4.229163 4.452369 2.924839 3.756946 18 C 4.065721 3.023452 3.493291 2.935513 2.532014 19 H 5.087340 3.899790 4.563222 3.934233 3.293135 20 H 4.386408 2.276108 3.353274 2.422575 3.275921 21 C 3.511103 3.023452 2.935516 3.493292 1.516463 22 H 3.597349 2.276106 2.422575 3.353273 2.137324 23 H 4.429163 3.899788 3.934236 4.563221 2.171762 11 12 13 14 15 11 H 0.000000 12 C 2.185996 0.000000 13 H 2.496518 1.084055 0.000000 14 C 3.368176 1.354988 2.146847 0.000000 15 H 4.302646 2.146847 2.534174 1.084055 0.000000 16 C 3.756945 2.394856 3.408597 1.456868 2.204892 17 H 4.845825 3.368177 4.302646 2.185996 2.496518 18 C 3.508917 2.918464 3.987600 2.535365 3.463138 19 H 4.211581 3.475869 4.466555 2.994567 3.758416 20 H 4.170649 3.860628 4.941839 3.431074 4.308572 21 C 2.200083 2.535366 3.463139 2.918465 3.987601 22 H 2.488523 3.431073 4.308572 3.860626 4.941837 23 H 2.569050 2.994571 3.758421 3.475874 4.466559 16 17 18 19 20 16 C 0.000000 17 H 1.092701 0.000000 18 C 1.516464 2.200083 0.000000 19 H 2.171762 2.569048 1.105745 0.000000 20 H 2.137325 2.488524 1.110422 1.768178 0.000000 21 C 2.532015 3.508918 1.541974 2.183271 2.190307 22 H 3.275919 4.170648 2.190307 2.905049 2.311589 23 H 3.293139 4.211583 2.183271 2.298352 2.905046 21 22 23 21 C 0.000000 22 H 1.110422 0.000000 23 H 1.105745 1.768178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214940 1.1167115 1.0380530 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3541238418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424255245691E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004636979 0.000000011 -0.002534343 2 6 0.044561566 0.019375815 0.033862862 3 6 0.044561723 -0.019376025 0.033862862 4 1 0.000396620 0.000000005 -0.000331766 5 1 -0.002749738 -0.002957838 -0.001621852 6 1 -0.002749785 0.002957845 -0.001621891 7 1 0.000057176 0.000000001 -0.000135966 8 8 0.002091913 0.001828271 -0.002671992 9 8 0.002091947 -0.001828271 -0.002671997 10 6 -0.053953820 0.013189370 -0.025876583 11 1 -0.000435667 0.000512727 -0.000367037 12 6 0.003458502 0.006323453 -0.006116589 13 1 0.002365845 -0.000968349 0.003127511 14 6 0.003458506 -0.006323324 -0.006116641 15 1 0.002365823 0.000968361 0.003127502 16 6 -0.053953629 -0.013189374 -0.025876561 17 1 -0.000435631 -0.000512725 -0.000367018 18 6 0.000725840 0.000012856 0.001067149 19 1 0.000996348 0.000492872 -0.001378968 20 1 0.000393641 -0.000236311 0.001476523 21 6 0.000725852 -0.000012827 0.001067218 22 1 0.000393634 0.000236312 0.001476533 23 1 0.000996355 -0.000492856 -0.001378956 ------------------------------------------------------------------- Cartesian Forces: Max 0.053953820 RMS 0.014669087 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425479 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54610 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333623 -0.000003 0.373881 2 6 0 -0.512628 0.750212 -0.905984 3 6 0 -0.512628 -0.750206 -0.905989 4 1 0 -3.375380 -0.000003 0.024792 5 1 0 -0.443829 1.351697 -1.807973 6 1 0 -0.443823 -1.351688 -1.807980 7 1 0 -2.197575 -0.000007 1.463727 8 8 0 -1.676044 -1.162308 -0.183425 9 8 0 -1.676046 1.162307 -0.183417 10 6 0 0.995518 -1.328951 0.070994 11 1 0 0.952702 -2.420906 0.021693 12 6 0 2.056168 -0.675726 -0.700349 13 1 0 2.697904 -1.270808 -1.339232 14 6 0 2.056165 0.675732 -0.700347 15 1 0 2.697897 1.270821 -1.339228 16 6 0 0.995509 1.328951 0.070997 17 1 0 0.952692 2.420906 0.021702 18 6 0 0.725842 0.770975 1.458419 19 1 0 1.460020 1.151105 2.191649 20 1 0 -0.261793 1.154952 1.790639 21 6 0 0.725844 -0.770981 1.458417 22 1 0 -0.261791 -1.154962 1.790631 23 1 0 1.460020 -1.151112 2.191648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348807 0.000000 3 C 2.348807 1.500418 0.000000 4 H 1.098690 3.102340 3.102339 0.000000 5 H 3.187302 1.086325 2.288297 3.712157 0.000000 6 H 3.187304 2.288299 1.086325 3.712160 2.703384 7 H 1.098305 3.002899 3.002898 1.859504 3.950537 8 O 1.447050 2.352309 1.430197 2.069312 3.236932 9 O 1.447049 1.430198 2.352309 2.069312 2.047781 10 C 3.597363 2.748074 1.887842 4.568697 3.576047 11 H 4.096918 3.614383 2.408116 4.959141 4.419334 12 C 4.569555 2.945216 2.578090 5.521245 3.404006 13 H 5.464976 3.818343 3.281195 6.352974 4.119191 14 C 4.569553 2.578086 2.945214 5.521242 2.816688 15 H 5.464973 3.281190 3.818340 6.352971 3.177532 16 C 3.597357 1.887831 2.748067 4.568689 2.367011 17 H 4.096913 2.408108 3.614379 4.959135 2.537951 18 C 3.336308 2.669202 3.072170 4.412450 3.517767 19 H 4.361313 3.694236 4.135418 5.422306 4.434169 20 H 2.762897 2.738340 3.311246 3.761191 3.608580 21 C 3.336310 3.072170 2.669205 4.412451 4.067333 22 H 2.762896 3.311244 2.738339 3.761190 4.389354 23 H 4.361313 4.135419 3.694241 5.422306 5.087795 6 7 8 9 10 6 H 0.000000 7 H 3.950538 0.000000 8 O 2.047782 2.082318 0.000000 9 O 3.236934 2.082318 2.324614 0.000000 10 C 2.367016 3.728490 2.688818 3.661741 0.000000 11 H 2.537955 4.226637 2.921720 4.448798 1.093906 12 C 2.816688 4.820181 3.799129 4.192255 1.465146 13 H 3.177533 5.782493 4.525382 5.136866 2.211388 14 C 3.404001 4.820180 4.192252 3.799127 2.395557 15 H 4.119185 5.782491 5.136862 4.525379 3.412570 16 C 3.576039 3.728486 3.661734 2.688811 2.657902 17 H 4.419328 4.226634 4.448793 2.921714 3.750426 18 C 4.067330 3.023377 3.493178 2.935614 2.531277 19 H 5.087791 3.902938 4.563743 3.933951 3.296000 20 H 4.389354 2.277730 3.356594 2.428387 3.272275 21 C 3.517767 3.023377 2.935617 3.493178 1.519538 22 H 3.608578 2.277728 2.428386 3.356593 2.137346 23 H 4.434171 3.902936 3.933954 4.563743 2.178201 11 12 13 14 15 11 H 0.000000 12 C 2.187382 0.000000 13 H 2.494107 1.083568 0.000000 14 C 3.365731 1.351458 2.146864 0.000000 15 H 4.304261 2.146864 2.541629 1.083568 0.000000 16 C 3.750425 2.395558 3.412571 1.465147 2.211388 17 H 4.841813 3.365731 4.304261 2.187382 2.494107 18 C 3.507671 2.919416 3.985569 2.537538 3.459144 19 H 4.210148 3.472225 4.457032 2.990820 3.743496 20 H 4.170243 3.863851 4.943704 3.436217 4.309206 21 C 2.199521 2.537539 3.459145 2.919416 3.985569 22 H 2.491335 3.436216 4.309206 3.863849 4.943702 23 H 2.564850 2.990824 3.743501 3.472230 4.457037 16 17 18 19 20 16 C 0.000000 17 H 1.093906 0.000000 18 C 1.519539 2.199521 0.000000 19 H 2.178201 2.564848 1.105053 0.000000 20 H 2.137347 2.491335 1.110509 1.767898 0.000000 21 C 2.531277 3.507671 1.541956 2.184275 2.189753 22 H 3.272272 4.170242 2.189753 2.905752 2.309914 23 H 3.296003 4.210150 2.184275 2.302216 2.905749 21 22 23 21 C 0.000000 22 H 1.110509 0.000000 23 H 1.105053 1.767898 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263656 1.1205695 1.0408466 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6091859408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518304333085E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.81D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005154660 0.000000004 -0.002723351 2 6 0.044987837 0.017921874 0.034880612 3 6 0.044988134 -0.017922163 0.034880702 4 1 0.000442174 0.000000005 -0.000363921 5 1 -0.002273938 -0.003031236 -0.001172270 6 1 -0.002273992 0.003031248 -0.001172305 7 1 0.000074830 0.000000001 -0.000148942 8 8 0.002843927 0.001904451 -0.002776951 9 8 0.002843968 -0.001904446 -0.002776964 10 6 -0.054376637 0.013841286 -0.027200558 11 1 -0.000682961 0.000600819 -0.000471634 12 6 0.002297954 0.004861358 -0.005390779 13 1 0.002370013 -0.001008047 0.003348958 14 6 0.002297943 -0.004861236 -0.005390825 15 1 0.002369990 0.001008058 0.003348947 16 6 -0.054376291 -0.013841211 -0.027200445 17 1 -0.000682921 -0.000600817 -0.000471611 18 6 0.000359778 -0.000062944 0.000432186 19 1 0.001160876 0.000545311 -0.001669652 20 1 0.000476996 -0.000215496 0.001638087 21 6 0.000359786 0.000062976 0.000432255 22 1 0.000476989 0.000215498 0.001638102 23 1 0.001160886 -0.000545295 -0.001669642 ------------------------------------------------------------------- Cartesian Forces: Max 0.054376637 RMS 0.014829406 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905260 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80378 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331949 -0.000003 0.373012 2 6 0 -0.498694 0.755523 -0.895050 3 6 0 -0.498694 -0.755518 -0.895055 4 1 0 -3.373662 -0.000003 0.023393 5 1 0 -0.451306 1.340632 -1.811795 6 1 0 -0.451300 -1.340623 -1.811802 7 1 0 -2.197261 -0.000007 1.463156 8 8 0 -1.675292 -1.161859 -0.184079 9 8 0 -1.675294 1.161858 -0.184071 10 6 0 0.978664 -1.324592 0.062425 11 1 0 0.949728 -2.418611 0.019760 12 6 0 2.056701 -0.674381 -0.701902 13 1 0 2.706682 -1.274637 -1.326574 14 6 0 2.056698 0.674388 -0.701900 15 1 0 2.706676 1.274649 -1.326570 16 6 0 0.978656 1.324591 0.062428 17 1 0 0.949718 2.418611 0.019770 18 6 0 0.725900 0.770944 1.458446 19 1 0 1.464614 1.153192 2.184993 20 1 0 -0.259892 1.154222 1.796946 21 6 0 0.725902 -0.770950 1.458443 22 1 0 -0.259890 -1.154232 1.796938 23 1 0 1.464614 -1.153199 2.184992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353641 0.000000 3 C 2.353640 1.511041 0.000000 4 H 1.098818 3.111237 3.111236 0.000000 5 H 3.179231 1.088587 2.288340 3.702079 0.000000 6 H 3.179232 2.288342 1.088586 3.702081 2.681255 7 H 1.098433 3.002847 3.002846 1.859258 3.946008 8 O 1.446188 2.359283 1.433521 2.068192 3.226463 9 O 1.446188 1.433522 2.359283 2.068192 2.044406 10 C 3.579268 2.725110 1.850190 4.549594 3.558221 11 H 4.091925 3.606928 2.387612 4.953926 4.410147 12 C 4.568422 2.934617 2.563969 5.519936 3.403269 13 H 5.468189 3.818665 3.275688 6.357491 4.128917 14 C 4.568420 2.563965 2.934615 5.519933 2.822380 15 H 5.468186 3.275683 3.818662 6.357488 3.195723 16 C 3.579262 1.850180 2.725104 4.549587 2.357490 17 H 4.091921 2.387605 3.606923 4.953920 2.545494 18 C 3.335111 2.653076 3.060830 4.411365 3.522050 19 H 4.361998 3.674151 4.121219 5.423218 4.436237 20 H 2.766450 2.731818 3.309230 3.764744 3.618619 21 C 3.335112 3.060831 2.653079 4.411367 4.066824 22 H 2.766449 3.309228 2.731818 3.764743 4.391349 23 H 4.361998 4.121220 3.674156 5.423218 5.085691 6 7 8 9 10 6 H 0.000000 7 H 3.946008 0.000000 8 O 2.044406 2.082243 0.000000 9 O 3.226466 2.082243 2.323717 0.000000 10 C 2.357495 3.715249 2.670343 3.645091 0.000000 11 H 2.545498 4.223337 2.917482 4.444327 1.095233 12 C 2.822380 4.820627 3.799151 4.191385 1.472798 13 H 3.195724 5.784110 4.529869 5.142328 2.217625 14 C 3.403264 4.820626 4.191382 3.799149 2.396303 15 H 4.128912 5.784109 5.142324 4.529866 3.416341 16 C 3.558213 3.715245 3.645084 2.670335 2.649183 17 H 4.410141 4.223334 4.444322 2.917476 3.743557 18 C 4.066821 3.023120 3.492755 2.935371 2.530619 19 H 5.085687 3.906436 4.564096 3.933390 3.298613 20 H 4.391350 2.279706 3.360365 2.434718 3.269113 21 C 3.522050 3.023120 2.935374 3.492755 1.522916 22 H 3.618617 2.279704 2.434717 3.360363 2.138124 23 H 4.436239 3.906434 3.933393 4.564096 2.184219 11 12 13 14 15 11 H 0.000000 12 C 2.188270 0.000000 13 H 2.491622 1.083051 0.000000 14 C 3.363453 1.348769 2.147416 0.000000 15 H 4.305768 2.147416 2.549286 1.083050 0.000000 16 C 3.743556 2.396304 3.416341 1.472799 2.217626 17 H 4.837221 3.363453 4.305768 2.188270 2.491622 18 C 3.506162 2.920120 3.982994 2.539181 3.454491 19 H 4.208457 3.467672 4.446143 2.985626 3.726733 20 H 4.169736 3.867122 4.945331 3.441084 4.309452 21 C 2.198793 2.539182 3.454492 2.920120 3.982994 22 H 2.494031 3.441083 4.309452 3.867121 4.945329 23 H 2.560196 2.985631 3.726738 3.467677 4.446148 16 17 18 19 20 16 C 0.000000 17 H 1.095233 0.000000 18 C 1.522917 2.198793 0.000000 19 H 2.184219 2.560194 1.104393 0.000000 20 H 2.138125 2.494031 1.110526 1.767626 0.000000 21 C 2.530620 3.506162 1.541894 2.185382 2.189215 22 H 3.269111 4.169735 2.189215 2.906666 2.308454 23 H 3.298617 4.208459 2.185382 2.306390 2.906663 21 22 23 21 C 0.000000 22 H 1.110527 0.000000 23 H 1.104393 1.767626 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317052 1.1246787 1.0437770 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8960183859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612272400412E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005589467 -0.000000001 -0.002846661 2 6 0.044216468 0.016181495 0.035025609 3 6 0.044216907 -0.016181860 0.035025800 4 1 0.000482420 0.000000004 -0.000390023 5 1 -0.001752926 -0.003012579 -0.000743675 6 1 -0.001752979 0.003012590 -0.000743702 7 1 0.000094815 0.000000002 -0.000159202 8 8 0.003616312 0.001930296 -0.002820611 9 8 0.003616352 -0.001930293 -0.002820634 10 6 -0.053557639 0.014038989 -0.027673239 11 1 -0.000915864 0.000661906 -0.000568113 12 6 0.001125512 0.003668291 -0.004595373 13 1 0.002311998 -0.001020619 0.003511141 14 6 0.001125494 -0.003668175 -0.004595415 15 1 0.002311976 0.001020629 0.003511128 16 6 -0.053557114 -0.014038832 -0.027673013 17 1 -0.000915818 -0.000661898 -0.000568087 18 6 0.000009917 -0.000125836 -0.000263742 19 1 0.001303821 0.000574262 -0.001930806 20 1 0.000558567 -0.000178938 0.001756537 21 6 0.000009920 0.000125872 -0.000263677 22 1 0.000558561 0.000178941 0.001756557 23 1 0.001303834 -0.000574245 -0.001930801 ------------------------------------------------------------------- Cartesian Forces: Max 0.053557639 RMS 0.014643413 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= -0.0010586515 Current lowest Hessian eigenvalue = 0.0006211602 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579513 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06147 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330113 -0.000003 0.372095 2 6 0 -0.484864 0.760372 -0.883957 3 6 0 -0.484864 -0.760367 -0.883962 4 1 0 -3.371765 -0.000003 0.021874 5 1 0 -0.456971 1.329506 -1.814134 6 1 0 -0.456966 -1.329497 -1.814141 7 1 0 -2.196859 -0.000007 1.462539 8 8 0 -1.674339 -1.161400 -0.184751 9 8 0 -1.674341 1.161399 -0.184743 10 6 0 0.961869 -1.320141 0.053641 11 1 0 0.945856 -2.416081 0.017443 12 6 0 2.056877 -0.673349 -0.703231 13 1 0 2.715346 -1.278558 -1.313125 14 6 0 2.056873 0.673356 -0.703229 15 1 0 2.715339 1.278570 -1.313120 16 6 0 0.961860 1.320141 0.053644 17 1 0 0.945847 2.416081 0.017453 18 6 0 0.725853 0.770895 1.458248 19 1 0 1.469813 1.155393 2.177273 20 1 0 -0.257650 1.153638 1.803766 21 6 0 0.725855 -0.770901 1.458245 22 1 0 -0.257648 -1.153649 1.803758 23 1 0 1.469813 -1.155400 2.177272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358131 0.000000 3 C 2.358130 1.520739 0.000000 4 H 1.098951 3.119759 3.119758 0.000000 5 H 3.171096 1.090835 2.287699 3.692498 0.000000 6 H 3.171098 2.287701 1.090834 3.692500 2.659004 7 H 1.098556 3.002524 3.002524 1.859010 3.940990 8 O 1.445324 2.365787 1.436863 2.067073 3.215819 9 O 1.445323 1.436864 2.365787 2.067073 2.040874 10 C 3.561084 2.701974 1.812590 4.530359 3.538689 11 H 4.085974 3.598519 2.366618 4.947656 4.399094 12 C 4.566771 2.923810 2.549643 5.518090 3.400730 13 H 5.470953 3.818739 3.270175 6.361591 4.137222 14 C 4.566769 2.549640 2.923808 5.518088 2.825607 15 H 5.470949 3.270170 3.818736 6.361588 3.212034 16 C 3.561078 1.812580 2.701968 4.530353 2.345584 17 H 4.085969 2.366611 3.598515 4.947651 2.550148 18 C 3.333608 2.636640 3.049024 4.409980 3.524146 19 H 4.362687 3.653482 4.106344 5.424164 4.435554 20 H 2.770501 2.725829 3.307405 3.768785 3.627652 21 C 3.333609 3.049025 2.636643 4.409982 4.064389 22 H 2.770500 3.307403 2.725828 3.768784 4.392600 23 H 4.362687 4.106345 3.653487 5.424164 5.081198 6 7 8 9 10 6 H 0.000000 7 H 3.940991 0.000000 8 O 2.040874 2.082169 0.000000 9 O 3.215821 2.082169 2.322800 0.000000 10 C 2.345589 3.702069 2.651721 3.628288 0.000000 11 H 2.550152 4.219287 2.912135 4.438995 1.096654 12 C 2.825607 4.820604 3.798551 4.190122 1.479945 13 H 3.212036 5.785220 4.533905 5.147426 2.223614 14 C 3.400725 4.820603 4.190119 3.798549 2.397065 15 H 4.137216 5.785218 5.147422 4.533901 3.419941 16 C 3.538682 3.702065 3.628282 2.651714 2.640282 17 H 4.399089 4.219284 4.438991 2.912129 3.736433 18 C 4.064386 3.022674 3.492010 2.934765 2.530031 19 H 5.081194 3.910278 4.564250 3.932538 3.300923 20 H 4.392601 2.282075 3.364612 2.441566 3.266458 21 C 3.524146 3.022674 2.934767 3.492011 1.526526 22 H 3.627650 2.282074 2.441565 3.364610 2.139592 23 H 4.435557 3.910276 3.932541 4.564250 2.189739 11 12 13 14 15 11 H 0.000000 12 C 2.188802 0.000000 13 H 2.489069 1.082511 0.000000 14 C 3.361302 1.346705 2.148378 0.000000 15 H 4.307195 2.148378 2.557128 1.082511 0.000000 16 C 3.736432 2.397065 3.419942 1.479946 2.223614 17 H 4.832163 3.361303 4.307195 2.188802 2.489069 18 C 3.504445 2.920523 3.979804 2.540297 3.449097 19 H 4.206521 3.462115 4.433773 2.978975 3.708012 20 H 4.169205 3.870394 4.946644 3.445680 4.309206 21 C 2.197937 2.540297 3.449098 2.920523 3.979805 22 H 2.496613 3.445679 4.309206 3.870393 4.946643 23 H 2.555134 2.978979 3.708017 3.462120 4.433778 16 17 18 19 20 16 C 0.000000 17 H 1.096655 0.000000 18 C 1.526526 2.197937 0.000000 19 H 2.189739 2.555132 1.103771 0.000000 20 H 2.139592 2.496614 1.110475 1.767381 0.000000 21 C 2.530032 3.504445 1.541796 2.186568 2.188726 22 H 3.266456 4.169204 2.188726 2.907801 2.307287 23 H 3.300926 4.206523 2.186568 2.310792 2.907798 21 22 23 21 C 0.000000 22 H 1.110475 0.000000 23 H 1.103771 1.767381 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374909 1.1290409 1.0468454 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2141218847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704151373929E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005940698 -0.000000007 -0.002909778 2 6 0.042352953 0.014267511 0.034333620 3 6 0.042353534 -0.014267950 0.034333917 4 1 0.000517143 0.000000003 -0.000410443 5 1 -0.001237178 -0.002921060 -0.000370412 6 1 -0.001237224 0.002921070 -0.000370428 7 1 0.000116517 0.000000002 -0.000166874 8 8 0.004370819 0.001907662 -0.002808344 9 8 0.004370851 -0.001907664 -0.002808377 10 6 -0.051618499 0.013779178 -0.027314530 11 1 -0.001119165 0.000690873 -0.000650383 12 6 -0.000002807 0.002730795 -0.003772756 13 1 0.002204278 -0.001009703 0.003617015 14 6 -0.000002818 -0.002730684 -0.003772793 15 1 0.002204258 0.001009711 0.003617000 16 6 -0.051617782 -0.013778935 -0.027314185 17 1 -0.001119115 -0.000690860 -0.000650355 18 6 -0.000294805 -0.000173286 -0.000969719 19 1 0.001420694 0.000579292 -0.002152274 20 1 0.000635877 -0.000130832 0.001831010 21 6 -0.000294811 0.000173328 -0.000969669 22 1 0.000635872 0.000130836 0.001831035 23 1 0.001420711 -0.000579276 -0.002152276 ------------------------------------------------------------------- Cartesian Forces: Max 0.051618499 RMS 0.014136101 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387404 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31916 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328090 -0.000003 0.371124 2 6 0 -0.471197 0.764785 -0.872731 3 6 0 -0.471197 -0.764780 -0.872736 4 1 0 -3.369656 -0.000003 0.020216 5 1 0 -0.460919 1.318336 -1.815207 6 1 0 -0.460914 -1.318327 -1.815214 7 1 0 -2.196351 -0.000007 1.461870 8 8 0 -1.673161 -1.160933 -0.185444 9 8 0 -1.673163 1.160932 -0.185436 10 6 0 0.945133 -1.315651 0.044710 11 1 0 0.941079 -2.413383 0.014732 12 6 0 2.056695 -0.672550 -0.704343 13 1 0 2.723900 -1.282577 -1.298761 14 6 0 2.056691 0.672557 -0.704341 15 1 0 2.723893 1.282590 -1.298756 16 6 0 0.945125 1.315651 0.044713 17 1 0 0.941070 2.413383 0.014742 18 6 0 0.725714 0.770830 1.457809 19 1 0 1.475660 1.157669 2.168424 20 1 0 -0.255017 1.153237 1.811107 21 6 0 0.725716 -0.770837 1.457806 22 1 0 -0.255015 -1.153248 1.811099 23 1 0 1.475660 -1.157676 2.168423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362229 0.000000 3 C 2.362229 1.529565 0.000000 4 H 1.099088 3.127829 3.127828 0.000000 5 H 3.162972 1.093062 2.286423 3.683415 0.000000 6 H 3.162973 2.286424 1.093062 3.683417 2.636663 7 H 1.098672 3.001903 3.001903 1.858765 3.935605 8 O 1.444458 2.371807 1.440148 2.065950 3.205064 9 O 1.444458 1.440149 2.371807 2.065950 2.037269 10 C 3.542805 2.678788 1.775150 4.510979 3.517693 11 H 4.079079 3.589271 2.345211 4.940331 4.386343 12 C 4.564569 2.912821 2.535173 5.515667 3.396472 13 H 5.473218 3.818618 3.264698 6.365227 4.144217 14 C 4.564567 2.535169 2.912819 5.515665 2.826555 15 H 5.473215 3.264694 3.818615 6.365223 3.226613 16 C 3.542799 1.775141 2.678782 4.510973 2.331581 17 H 4.079075 2.345204 3.589267 4.940326 2.552139 18 C 3.331784 2.619933 3.036797 4.408277 3.524272 19 H 4.363371 3.632250 4.090809 5.425135 4.432321 20 H 2.775094 2.720407 3.305834 3.773358 3.635905 21 C 3.331785 3.036797 2.619936 4.408278 4.060217 22 H 2.775093 3.305833 2.720407 3.773357 4.393315 23 H 4.363371 4.090811 3.632255 5.425135 5.074474 6 7 8 9 10 6 H 0.000000 7 H 3.935605 0.000000 8 O 2.037270 2.082095 0.000000 9 O 3.205066 2.082095 2.321864 0.000000 10 C 2.331586 3.688928 2.632940 3.611358 0.000000 11 H 2.552143 4.214506 2.905676 4.432838 1.098149 12 C 2.826556 4.820082 3.797315 4.188407 1.486684 13 H 3.226615 5.785753 4.537446 5.152125 2.229354 14 C 3.396468 4.820081 4.188405 3.797313 2.397834 15 H 4.144212 5.785751 5.152121 4.537443 3.423411 16 C 3.517686 3.688924 3.611352 2.632933 2.631302 17 H 4.386338 4.214504 4.432834 2.905671 3.729157 18 C 4.060214 3.022031 3.490929 2.933776 2.529505 19 H 5.074470 3.914473 4.564174 3.931381 3.302868 20 H 4.393316 2.284889 3.369381 2.448955 3.264342 21 C 3.524272 3.022031 2.933778 3.490930 1.530297 22 H 3.635903 2.284888 2.448955 3.369380 2.141696 23 H 4.432324 3.914471 3.931384 4.564174 2.194670 11 12 13 14 15 11 H 0.000000 12 C 2.189102 0.000000 13 H 2.486450 1.081956 0.000000 14 C 3.359268 1.345107 2.149663 0.000000 15 H 4.308583 2.149663 2.565167 1.081956 0.000000 16 C 3.729157 2.397835 3.423412 1.486684 2.229354 17 H 4.826766 3.359268 4.308584 2.189102 2.486449 18 C 3.502580 2.920574 3.975915 2.540876 3.442858 19 H 4.204353 3.455444 4.419760 2.970810 3.687144 20 H 4.168740 3.873628 4.947566 3.450003 4.308351 21 C 2.196999 2.540876 3.442859 2.920575 3.975916 22 H 2.499103 3.450003 4.308351 3.873627 4.947565 23 H 2.549699 2.970814 3.687149 3.455448 4.419764 16 17 18 19 20 16 C 0.000000 17 H 1.098149 0.000000 18 C 1.530298 2.196998 0.000000 19 H 2.194670 2.549697 1.103195 0.000000 20 H 2.141697 2.499104 1.110355 1.767184 0.000000 21 C 2.529506 3.502580 1.541667 2.187814 2.188314 22 H 3.264340 4.168738 2.188314 2.909167 2.306485 23 H 3.302871 4.204354 2.187814 2.315345 2.909165 21 22 23 21 C 0.000000 22 H 1.110355 0.000000 23 H 1.103195 1.767184 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437001 1.1336636 1.0500551 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5632358910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792007530457E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=6.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006202528 -0.000000014 -0.002915560 2 6 0.039427394 0.012224357 0.032786114 3 6 0.039428105 -0.012224861 0.032786517 4 1 0.000545514 0.000000001 -0.000424920 5 1 -0.000762450 -0.002771386 -0.000071854 6 1 -0.000762486 0.002771388 -0.000071856 7 1 0.000139423 0.000000002 -0.000171908 8 8 0.005068251 0.001835161 -0.002740755 9 8 0.005068272 -0.001835173 -0.002740798 10 6 -0.048580329 0.013047025 -0.026123498 11 1 -0.001281403 0.000684103 -0.000713022 12 6 -0.001052869 0.002003880 -0.002939677 13 1 0.002054884 -0.000976913 0.003664642 14 6 -0.001052859 -0.002003774 -0.002939711 15 1 0.002054868 0.000976917 0.003664625 16 6 -0.048579420 -0.013046696 -0.026123031 17 1 -0.001281350 -0.000684085 -0.000712992 18 6 -0.000532034 -0.000203595 -0.001642689 19 1 0.001507463 0.000560134 -0.002324275 20 1 0.000706534 -0.000075063 0.001860780 21 6 -0.000532053 0.000203642 -0.001642659 22 1 0.000706531 0.000075068 0.001860810 23 1 0.001507484 -0.000560120 -0.002324286 ------------------------------------------------------------------- Cartesian Forces: Max 0.048580329 RMS 0.013308092 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307872 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57686 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325844 -0.000003 0.370091 2 6 0 -0.457765 0.768772 -0.861398 3 6 0 -0.457764 -0.768767 -0.861403 4 1 0 -3.367288 -0.000003 0.018389 5 1 0 -0.463267 1.307077 -1.815237 6 1 0 -0.463262 -1.307068 -1.815244 7 1 0 -2.195706 -0.000007 1.461136 8 8 0 -1.671722 -1.160458 -0.186161 9 8 0 -1.671723 1.160457 -0.186153 10 6 0 0.928458 -1.311181 0.035699 11 1 0 0.935368 -2.410589 0.011607 12 6 0 2.056140 -0.671924 -0.705235 13 1 0 2.732376 -1.286713 -1.283287 14 6 0 2.056136 0.671931 -0.705233 15 1 0 2.732369 1.286725 -1.283283 16 6 0 0.928450 1.311180 0.035702 17 1 0 0.935359 2.410589 0.011617 18 6 0 0.725494 0.770753 1.457108 19 1 0 1.482244 1.159981 2.158331 20 1 0 -0.251916 1.153057 1.819017 21 6 0 0.725497 -0.770760 1.457105 22 1 0 -0.251915 -1.153067 1.819009 23 1 0 1.482244 -1.159988 2.158330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365861 0.000000 3 C 2.365861 1.537539 0.000000 4 H 1.099227 3.135342 3.135341 0.000000 5 H 3.154887 1.095268 2.284504 3.674777 0.000000 6 H 3.154889 2.284505 1.095268 3.674779 2.614145 7 H 1.098779 3.000937 3.000937 1.858527 3.929941 8 O 1.443589 2.377302 1.443283 2.064811 3.194211 9 O 1.443588 1.443284 2.377302 2.064811 2.033662 10 C 3.524413 2.655673 1.737992 4.491428 3.495445 11 H 4.071233 3.579286 2.323476 4.931919 4.372022 12 C 4.561753 2.901673 2.520611 5.512593 3.390569 13 H 5.474931 3.818377 3.259332 6.368350 4.150042 14 C 4.561751 2.520608 2.901671 5.512591 2.825405 15 H 5.474928 3.259327 3.818374 6.368347 3.239672 16 C 3.524407 1.737984 2.655667 4.491422 2.315787 17 H 4.071229 2.323470 3.579282 4.931914 2.551723 18 C 3.329615 2.602993 3.024188 4.406228 3.522647 19 H 4.364046 3.610463 4.074616 5.426129 4.426725 20 H 2.780308 2.715635 3.304608 3.778538 3.643652 21 C 3.329616 3.024189 2.602996 4.406229 4.054478 22 H 2.780307 3.304606 2.715635 3.778537 4.393715 23 H 4.364046 4.074617 3.610467 5.426129 5.065635 6 7 8 9 10 6 H 0.000000 7 H 3.929942 0.000000 8 O 2.033662 2.082017 0.000000 9 O 3.194213 2.082017 2.320914 0.000000 10 C 2.315792 3.675792 2.613976 3.594322 0.000000 11 H 2.551726 4.208998 2.898078 4.425879 1.099694 12 C 2.825405 4.819008 3.795399 4.186171 1.493084 13 H 3.239674 5.785625 4.540451 5.156397 2.234825 14 C 3.390564 4.819006 4.186169 3.795397 2.398618 15 H 4.150036 5.785623 5.156394 4.540448 3.426795 16 C 3.495438 3.675789 3.594316 2.613970 2.622361 17 H 4.372017 4.208996 4.425874 2.898073 3.721854 18 C 4.054475 3.021175 3.489492 2.932376 2.529040 19 H 5.065631 3.919052 4.563833 3.929900 3.304374 20 H 4.393716 2.288221 3.374750 2.456953 3.262817 21 C 3.522647 3.021176 2.932378 3.489492 1.534159 22 H 3.643650 2.288219 2.456952 3.374748 2.144406 23 H 4.426728 3.919050 3.929903 4.563833 2.198886 11 12 13 14 15 11 H 0.000000 12 C 2.189281 0.000000 13 H 2.483764 1.081390 0.000000 14 C 3.357366 1.343854 2.151216 0.000000 15 H 4.309998 2.151216 2.573438 1.081390 0.000000 16 C 3.721853 2.398619 3.426796 1.493085 2.234825 17 H 4.821178 3.357367 4.309998 2.189280 2.483763 18 C 3.500637 2.920216 3.971209 2.540884 3.435624 19 H 4.201960 3.447498 4.403848 2.961005 3.663821 20 H 4.168447 3.876794 4.948006 3.454046 4.306749 21 C 2.196031 2.540885 3.435625 2.920217 3.971210 22 H 2.501541 3.454045 4.306750 3.876792 4.948005 23 H 2.543914 2.961008 3.663826 3.447503 4.403853 16 17 18 19 20 16 C 0.000000 17 H 1.099694 0.000000 18 C 1.534160 2.196031 0.000000 19 H 2.198886 2.543912 1.102670 0.000000 20 H 2.144407 2.501541 1.110165 1.767057 0.000000 21 C 2.529041 3.500637 1.541513 2.189096 2.188010 22 H 3.262815 4.168445 2.188010 2.910779 2.306124 23 H 3.304377 4.201962 2.189097 2.319969 2.910777 21 22 23 21 C 0.000000 22 H 1.110165 0.000000 23 H 1.102670 1.767057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503148 1.1385659 1.0534153 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9437098415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873856448124E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006361260 -0.000000021 -0.002862881 2 6 0.035422402 0.010061605 0.030326145 3 6 0.035423217 -0.010062160 0.030326644 4 1 0.000565908 -0.000000001 -0.000432450 5 1 -0.000354197 -0.002572830 0.000141562 6 1 -0.000354221 0.002572825 0.000141573 7 1 0.000163108 0.000000003 -0.000174038 8 8 0.005664387 0.001707816 -0.002613994 9 8 0.005664394 -0.001707843 -0.002614048 10 6 -0.044403955 0.011818610 -0.024083254 11 1 -0.001392899 0.000638706 -0.000750736 12 6 -0.001997384 0.001438878 -0.002098467 13 1 0.001868566 -0.000921473 0.003647315 14 6 -0.001997341 -0.001438775 -0.002098492 15 1 0.001868555 0.000921473 0.003647296 16 6 -0.044402873 -0.011818202 -0.024082677 17 1 -0.001392842 -0.000638683 -0.000750705 18 6 -0.000680598 -0.000214489 -0.002243100 19 1 0.001559541 0.000515994 -0.002435486 20 1 0.000768021 -0.000015241 0.001844182 21 6 -0.000680633 0.000214545 -0.002243098 22 1 0.000768020 0.000015247 0.001844216 23 1 0.001559566 -0.000515983 -0.002435508 ------------------------------------------------------------------- Cartesian Forces: Max 0.044403955 RMS 0.012145766 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351454 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83455 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323313 -0.000003 0.368979 2 6 0 -0.444664 0.772317 -0.849992 3 6 0 -0.444663 -0.772313 -0.849997 4 1 0 -3.364590 -0.000003 0.016347 5 1 0 -0.464135 1.295619 -1.814452 6 1 0 -0.464130 -1.295611 -1.814459 7 1 0 -2.194877 -0.000007 1.460321 8 8 0 -1.669968 -1.159978 -0.186909 9 8 0 -1.669970 1.159977 -0.186901 10 6 0 0.911844 -1.306808 0.026678 11 1 0 0.928643 -2.407789 0.008031 12 6 0 2.055173 -0.671429 -0.705887 13 1 0 2.740838 -1.290997 -1.266391 14 6 0 2.055169 0.671436 -0.705885 15 1 0 2.740832 1.291009 -1.266387 16 6 0 0.911836 1.306808 0.026681 17 1 0 0.928635 2.407790 0.008041 18 6 0 0.725213 0.770667 1.456111 19 1 0 1.489717 1.162281 2.146794 20 1 0 -0.248224 1.153146 1.827605 21 6 0 0.725216 -0.770674 1.456109 22 1 0 -0.248223 -1.153156 1.827598 23 1 0 1.489717 -1.162288 2.146793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.368901 0.000000 3 C 2.368901 1.544630 0.000000 4 H 1.099366 3.142132 3.142131 0.000000 5 H 3.146831 1.097455 2.281862 3.666483 0.000000 6 H 3.146833 2.281863 1.097454 3.666485 2.591230 7 H 1.098873 2.999546 2.999545 1.858303 3.924060 8 O 1.442711 2.382187 1.446148 2.063637 3.183220 9 O 1.442710 1.446149 2.382188 2.063637 2.030113 10 C 3.505874 2.632759 1.701280 4.471659 3.472132 11 H 4.062381 3.568649 2.301514 4.922333 4.356204 12 C 4.558211 2.890390 2.506018 5.508745 3.383062 13 H 5.476014 3.818124 3.254202 6.370898 4.154854 14 C 4.558209 2.506015 2.890387 5.508742 2.822308 15 H 5.476011 3.254198 3.818121 6.370894 3.251493 16 C 3.505868 1.701273 2.632754 4.471653 2.298520 17 H 4.062377 2.301509 3.568645 4.922328 2.549159 18 C 3.327056 2.585871 3.011234 4.403788 3.519476 19 H 4.364714 3.588123 4.057737 5.427154 4.418912 20 H 2.786276 2.711669 3.303866 3.784461 3.651232 21 C 3.327058 3.011235 2.585873 4.403789 4.047306 22 H 2.786276 3.303865 2.711668 3.784460 4.394046 23 H 4.364714 4.057739 3.588127 5.427154 5.054731 6 7 8 9 10 6 H 0.000000 7 H 3.924060 0.000000 8 O 2.030113 2.081929 0.000000 9 O 3.183222 2.081929 2.319956 0.000000 10 C 2.298524 3.662618 2.594789 3.577207 0.000000 11 H 2.549162 4.202730 2.889259 4.418116 1.101268 12 C 2.822308 4.817280 3.792716 4.183311 1.499186 13 H 3.251496 5.784712 4.542869 5.160213 2.239977 14 C 3.383058 4.817279 4.183308 3.792714 2.399436 15 H 4.154848 5.784710 5.160210 4.542866 3.430141 16 C 3.472126 3.662615 3.577202 2.594784 2.613615 17 H 4.356200 4.202728 4.418112 2.889254 3.714682 18 C 4.047304 3.020080 3.487665 2.930522 2.528639 19 H 5.054727 3.924078 4.563186 3.928073 3.305333 20 H 4.394047 2.292185 3.380853 2.465694 3.261973 21 C 3.519476 3.020080 2.930524 3.487666 1.538032 22 H 3.651230 2.292184 2.465694 3.380852 2.147714 23 H 4.418915 3.924076 3.928076 4.563186 2.202206 11 12 13 14 15 11 H 0.000000 12 C 2.189451 0.000000 13 H 2.481013 1.080817 0.000000 14 C 3.355647 1.342865 2.153010 0.000000 15 H 4.311528 2.153010 2.582006 1.080817 0.000000 16 C 3.714682 2.399437 3.430141 1.499187 2.239977 17 H 4.815579 3.355648 4.311529 2.189451 2.481012 18 C 3.498701 2.919361 3.965504 2.540248 3.427166 19 H 4.199347 3.438026 4.385625 2.949312 3.637535 20 H 4.168468 3.879858 4.947842 3.457780 4.304213 21 C 2.195099 2.540248 3.427167 2.919362 3.965504 22 H 2.503985 3.457779 4.304213 3.879857 4.947841 23 H 2.537790 2.949316 3.637539 3.438030 4.385630 16 17 18 19 20 16 C 0.000000 17 H 1.101268 0.000000 18 C 1.538033 2.195098 0.000000 19 H 2.202206 2.537788 1.102211 0.000000 20 H 2.147715 2.503985 1.109900 1.767033 0.000000 21 C 2.528640 3.498701 1.541341 2.190393 2.187848 22 H 3.261972 4.168467 2.187848 2.912657 2.306302 23 H 3.305337 4.199348 2.190393 2.324569 2.912654 21 22 23 21 C 0.000000 22 H 1.109901 0.000000 23 H 1.102211 1.767033 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573244 1.1437847 1.0569438 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3568887920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947597436680E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006390972 -0.000000030 -0.002744858 2 6 0.030301804 0.007778826 0.026871203 3 6 0.030302670 -0.007779405 0.026871766 4 1 0.000575504 -0.000000004 -0.000430954 5 1 -0.000031164 -0.002328395 0.000264551 6 1 -0.000031177 0.002328380 0.000264574 7 1 0.000187146 0.000000004 -0.000172617 8 8 0.006103349 0.001515932 -0.002419101 9 8 0.006103338 -0.001515981 -0.002419170 10 6 -0.039021680 0.010067717 -0.021172210 11 1 -0.001443907 0.000552463 -0.000757802 12 6 -0.002805574 0.000993082 -0.001242188 13 1 0.001647331 -0.000839770 0.003552367 14 6 -0.002805489 -0.000992982 -0.001242203 15 1 0.001647327 0.000839767 0.003552346 16 6 -0.039020476 -0.010067245 -0.021171555 17 1 -0.001443848 -0.000552436 -0.000757770 18 6 -0.000715775 -0.000202098 -0.002730020 19 1 0.001570484 0.000445060 -0.002470759 20 1 0.000817241 0.000045000 0.001777603 21 6 -0.000715830 0.000202163 -0.002730049 22 1 0.000817243 -0.000044994 0.001777641 23 1 0.001570512 -0.000445052 -0.002470794 ------------------------------------------------------------------- Cartesian Forces: Max 0.039021680 RMS 0.010630072 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563836 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09223 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320396 -0.000003 0.367758 2 6 0 -0.432052 0.775365 -0.838575 3 6 0 -0.432051 -0.775360 -0.838579 4 1 0 -3.361442 -0.000003 0.014014 5 1 0 -0.463638 1.283772 -1.813100 6 1 0 -0.463633 -1.283763 -1.813106 7 1 0 -2.193780 -0.000007 1.459393 8 8 0 -1.667816 -1.159502 -0.187697 9 8 0 -1.667818 1.159501 -0.187689 10 6 0 0.895298 -1.302654 0.017732 11 1 0 0.920739 -2.405114 0.003937 12 6 0 2.053711 -0.671039 -0.706240 13 1 0 2.749402 -1.295470 -1.247559 14 6 0 2.053708 0.671046 -0.706238 15 1 0 2.749395 1.295482 -1.247555 16 6 0 0.895291 1.302654 0.017736 17 1 0 0.920731 2.405114 0.003947 18 6 0 0.724903 0.770579 1.454761 19 1 0 1.498357 1.164493 2.133473 20 1 0 -0.243726 1.153580 1.837079 21 6 0 0.724905 -0.770586 1.454758 22 1 0 -0.243725 -1.153590 1.837071 23 1 0 1.498358 -1.164500 2.133471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371134 0.000000 3 C 2.371134 1.550725 0.000000 4 H 1.099505 3.147924 3.147924 0.000000 5 H 3.138753 1.099625 2.278314 3.658372 0.000000 6 H 3.138754 2.278315 1.099624 3.658374 2.567535 7 H 1.098953 2.997589 2.997589 1.858105 3.917995 8 O 1.441814 2.386308 1.448561 2.062400 3.171997 9 O 1.441814 1.448562 2.386308 2.062399 2.026685 10 C 3.487134 2.610226 1.665281 4.451600 3.447934 11 H 4.052392 3.557431 2.279467 4.911388 4.338894 12 C 4.553743 2.878996 2.491467 5.503902 3.373941 13 H 5.476343 3.818020 3.249526 6.372771 4.158840 14 C 4.553741 2.491465 2.878993 5.503900 2.817376 15 H 5.476340 3.249522 3.818016 6.372767 3.262447 16 C 3.487129 1.665275 2.610221 4.451595 2.280132 17 H 4.052388 2.279462 3.557427 4.911384 2.544710 18 C 3.324036 2.568649 2.997980 4.400882 3.514955 19 H 4.365395 3.565244 4.040124 5.428241 4.408978 20 H 2.793244 2.708807 3.303850 3.791367 3.659114 21 C 3.324037 2.997981 2.568651 4.400883 4.038801 22 H 2.793243 3.303849 2.708806 3.791367 4.394638 23 H 4.365395 4.040126 3.565248 5.428241 5.041715 6 7 8 9 10 6 H 0.000000 7 H 3.917996 0.000000 8 O 2.026685 2.081820 0.000000 9 O 3.171999 2.081820 2.319003 0.000000 10 C 2.280135 3.649339 2.575315 3.560051 0.000000 11 H 2.544712 4.195608 2.879044 4.409516 1.102839 12 C 2.817376 4.814710 3.789096 4.179660 1.504990 13 H 3.262450 5.782808 4.544625 5.163530 2.244709 14 C 3.373936 4.814709 4.179657 3.789095 2.400321 15 H 4.158835 5.782806 5.163527 4.544621 3.433503 16 C 3.447929 3.649337 3.560047 2.575310 2.605308 17 H 4.338890 4.195606 4.409512 2.879039 3.707881 18 C 4.038799 3.018698 3.485397 2.928143 2.528316 19 H 5.041711 3.929672 4.562175 3.925874 3.305580 20 H 4.394639 2.296980 3.387934 2.475431 3.261975 21 C 3.514956 3.018698 2.928145 3.485397 1.541809 22 H 3.659112 2.296979 2.475431 3.387933 2.151648 23 H 4.408980 3.929670 3.925876 4.562175 2.204342 11 12 13 14 15 11 H 0.000000 12 C 2.189747 0.000000 13 H 2.478217 1.080244 0.000000 14 C 3.354210 1.342085 2.155042 0.000000 15 H 4.313308 2.155042 2.590952 1.080244 0.000000 16 C 3.707881 2.400321 3.433504 1.504990 2.244709 17 H 4.810228 3.354210 4.313308 2.189747 2.478216 18 C 3.496894 2.917862 3.958496 2.538808 3.417105 19 H 4.196506 3.426596 4.364391 2.935278 3.607437 20 H 4.169015 3.882773 4.946883 3.461142 4.300451 21 C 2.194292 2.538808 3.417106 2.917863 3.958497 22 H 2.506526 3.461141 4.300452 3.882772 4.946882 23 H 2.531340 2.935282 3.607441 3.426601 4.364396 16 17 18 19 20 16 C 0.000000 17 H 1.102840 0.000000 18 C 1.541810 2.194291 0.000000 19 H 2.204341 2.531338 1.101839 0.000000 20 H 2.151649 2.506526 1.109549 1.767151 0.000000 21 C 2.528317 3.496895 1.541165 2.191669 2.187882 22 H 3.261974 4.169014 2.187882 2.914827 2.307170 23 H 3.305583 4.196507 2.191669 2.328994 2.914824 21 22 23 21 C 0.000000 22 H 1.109549 0.000000 23 H 1.101839 1.767151 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647260 1.1493870 1.0606724 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8055563717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101101414269 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006245424 -0.000000040 -0.002545625 2 6 0.024055062 0.005393779 0.022330486 3 6 0.024055895 -0.005394342 0.022331059 4 1 0.000569469 -0.000000006 -0.000416562 5 1 0.000191595 -0.002033540 0.000295332 6 1 0.000191592 0.002033515 0.000295364 7 1 0.000210881 0.000000005 -0.000166351 8 8 0.006305816 0.001243168 -0.002140113 9 8 0.006305789 -0.001243242 -0.002140196 10 6 -0.032377492 0.007781834 -0.017387999 11 1 -0.001422589 0.000424566 -0.000727304 12 6 -0.003432316 0.000631755 -0.000357093 13 1 0.001390391 -0.000724308 0.003358334 14 6 -0.003432178 -0.000631658 -0.000357095 15 1 0.001390397 0.000724299 0.003358312 16 6 -0.032376250 -0.007781335 -0.017387322 17 1 -0.001422530 -0.000424536 -0.000727271 18 6 -0.000604116 -0.000160035 -0.003054042 19 1 0.001529897 0.000344215 -0.002407876 20 1 0.000849759 0.000101291 0.001653975 21 6 -0.000604191 0.000160110 -0.003054107 22 1 0.000849764 -0.000101284 0.001654016 23 1 0.001529928 -0.000344211 -0.002407924 ------------------------------------------------------------------- Cartesian Forces: Max 0.032377492 RMS 0.008749271 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058762 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34989 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316912 -0.000003 0.366384 2 6 0 -0.420225 0.777786 -0.827288 3 6 0 -0.420223 -0.777782 -0.827292 4 1 0 -3.357636 -0.000003 0.011268 5 1 0 -0.461878 1.271238 -1.811507 6 1 0 -0.461873 -1.271229 -1.811513 7 1 0 -2.192252 -0.000007 1.458304 8 8 0 -1.665119 -1.159049 -0.188535 9 8 0 -1.665121 1.159048 -0.188527 10 6 0 0.878848 -1.298937 0.008990 11 1 0 0.911330 -2.402778 -0.000801 12 6 0 2.051590 -0.670741 -0.706149 13 1 0 2.758265 -1.300167 -1.225912 14 6 0 2.051587 0.670748 -0.706147 15 1 0 2.758258 1.300179 -1.225908 16 6 0 0.878842 1.298937 0.008995 17 1 0 0.911322 2.402779 -0.000790 18 6 0 0.724636 0.770503 1.452950 19 1 0 1.508683 1.166463 2.117784 20 1 0 -0.238017 1.154491 1.847828 21 6 0 0.724638 -0.770509 1.452947 22 1 0 -0.238015 -1.154501 1.847821 23 1 0 1.508684 -1.166470 2.117782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.372178 0.000000 3 C 2.372179 1.555569 0.000000 4 H 1.099642 3.152224 3.152224 0.000000 5 H 3.130561 1.101779 2.273521 3.650202 0.000000 6 H 3.130562 2.273521 1.101779 3.650204 2.542467 7 H 1.099014 2.994824 2.994824 1.857965 3.911767 8 O 1.440888 2.389372 1.450221 2.061049 3.160399 9 O 1.440887 1.450221 2.389373 2.061049 2.023473 10 C 3.468118 2.588384 1.630508 4.431144 3.423091 11 H 4.041002 3.545717 2.257594 4.898729 4.320040 12 C 4.547970 2.867538 2.477094 5.497664 3.363126 13 H 5.475697 3.818322 3.245700 6.373797 4.162254 14 C 4.547968 2.477092 2.867535 5.497662 2.810679 15 H 5.475694 3.245697 3.818319 6.373793 3.273078 16 C 3.468114 1.630503 2.588380 4.431140 2.261089 17 H 4.040999 2.257590 3.545714 4.898725 2.538652 18 C 3.320440 2.551518 2.984525 4.397393 3.509306 19 H 4.366145 3.541920 4.021721 5.429467 4.396978 20 H 2.801667 2.707646 3.305018 3.799715 3.668034 21 C 3.320441 2.984527 2.551519 4.397395 4.029046 22 H 2.801667 3.305017 2.707645 3.799714 4.396021 23 H 4.366145 4.021723 3.541923 5.429467 5.026415 6 7 8 9 10 6 H 0.000000 7 H 3.911767 0.000000 8 O 2.023473 2.081665 0.000000 9 O 3.160401 2.081665 2.318097 0.000000 10 C 2.261091 3.635848 2.555456 3.542948 0.000000 11 H 2.538655 4.187424 2.867088 4.399994 1.104362 12 C 2.810679 4.810919 3.784217 4.174925 1.510423 13 H 3.273080 5.779538 4.545590 5.166260 2.248820 14 C 3.363122 4.810918 4.174923 3.784215 2.401332 15 H 4.162249 5.779536 5.166257 4.545587 3.436941 16 C 3.423087 3.635846 3.542944 2.555451 2.597874 17 H 4.320036 4.187422 4.399990 2.867083 3.701871 18 C 4.029043 3.016944 3.482610 2.925124 2.528118 19 H 5.026411 3.936050 4.560716 3.923284 3.304830 20 H 4.396021 2.302961 3.396448 2.486642 3.263130 21 C 3.509306 3.016944 2.925126 3.482610 1.545324 22 H 3.668032 2.302960 2.486642 3.396447 2.156280 23 H 4.396980 3.936048 3.923286 4.560716 2.204823 11 12 13 14 15 11 H 0.000000 12 C 2.190357 0.000000 13 H 2.475443 1.079685 0.000000 14 C 3.353246 1.341488 2.157326 0.000000 15 H 4.315544 2.157326 2.600346 1.079685 0.000000 16 C 3.701871 2.401333 3.436942 1.510424 2.248820 17 H 4.805557 3.353247 4.315545 2.190357 2.475442 18 C 3.495420 2.915424 3.949636 2.536227 3.404770 19 H 4.193413 3.412427 4.338896 2.918058 3.572058 20 H 4.170442 3.885430 4.944788 3.463968 4.294967 21 C 2.193750 2.536228 3.404771 2.915425 3.949637 22 H 2.509301 3.463968 4.294967 3.885429 4.944787 23 H 2.524615 2.918061 3.572061 3.412431 4.338901 16 17 18 19 20 16 C 0.000000 17 H 1.104362 0.000000 18 C 1.545325 2.193750 0.000000 19 H 2.204822 2.524613 1.101598 0.000000 20 H 2.156280 2.509301 1.109088 1.767478 0.000000 21 C 2.528119 3.495420 1.541012 2.192851 2.188209 22 H 3.263129 4.170441 2.188209 2.917312 2.308992 23 H 3.304833 4.193415 2.192852 2.332934 2.917310 21 22 23 21 C 0.000000 22 H 1.109088 0.000000 23 H 1.101598 1.767478 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725110 1.1554918 1.0646535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2942290959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106188841794 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005841882 -0.000000051 -0.002234003 2 6 0.016793646 0.002992683 0.016645691 3 6 0.016794322 -0.002993167 0.016646191 4 1 0.000539202 -0.000000008 -0.000381931 5 1 0.000300071 -0.001673769 0.000236620 6 1 0.000300073 0.001673737 0.000236654 7 1 0.000232711 0.000000005 -0.000152732 8 8 0.006145347 0.000864349 -0.001750226 9 8 0.006145307 -0.000864454 -0.001750327 10 6 -0.024508696 0.005003138 -0.012804541 11 1 -0.001312350 0.000258318 -0.000650051 12 6 -0.003799299 0.000327862 0.000574222 13 1 0.001093105 -0.000561897 0.003029147 14 6 -0.003799106 -0.000327768 0.000574236 15 1 0.001093123 0.000561884 0.003029125 16 6 -0.024507556 -0.005002665 -0.012803928 17 1 -0.001312293 -0.000258289 -0.000650021 18 6 -0.000297215 -0.000079059 -0.003144543 19 1 0.001419314 0.000209590 -0.002212522 20 1 0.000858183 0.000146798 0.001460060 21 6 -0.000297308 0.000079145 -0.003144639 22 1 0.000858191 -0.000146791 0.001460100 23 1 0.001419347 -0.000209589 -0.002212582 ------------------------------------------------------------------- Cartesian Forces: Max 0.024508696 RMS 0.006526742 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003135069 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60745 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312526 -0.000003 0.364782 2 6 0 -0.409827 0.779321 -0.816560 3 6 0 -0.409824 -0.779318 -0.816564 4 1 0 -3.352794 -0.000003 0.007922 5 1 0 -0.459002 1.257625 -1.810238 6 1 0 -0.458998 -1.257617 -1.810245 7 1 0 -2.189929 -0.000006 1.456970 8 8 0 -1.661613 -1.158691 -0.189421 9 8 0 -1.661615 1.158690 -0.189414 10 6 0 0.862606 -1.296125 0.000706 11 1 0 0.899780 -2.401223 -0.006395 12 6 0 2.048468 -0.670542 -0.705227 13 1 0 2.767767 -1.305022 -1.199877 14 6 0 2.048464 0.670549 -0.705225 15 1 0 2.767760 1.305034 -1.199874 16 6 0 0.862600 1.296125 0.000711 17 1 0 0.899773 2.401224 -0.006384 18 6 0 0.724618 0.770476 1.450470 19 1 0 1.521723 1.167799 2.098730 20 1 0 -0.230248 1.156139 1.860596 21 6 0 0.724619 -0.770483 1.450467 22 1 0 -0.230247 -1.156150 1.860589 23 1 0 1.521724 -1.167806 2.098728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371325 0.000000 3 C 2.371325 1.558639 0.000000 4 H 1.099775 3.154072 3.154073 0.000000 5 H 3.122161 1.103897 2.266924 3.641615 0.000000 6 H 3.122163 2.266924 1.103897 3.641617 2.515242 7 H 1.099047 2.990828 2.990828 1.857955 3.905431 8 O 1.439926 2.390850 1.450588 2.059513 3.148317 9 O 1.439926 1.450588 2.390851 2.059513 2.020677 10 C 3.448760 2.567973 1.598154 4.410167 3.398206 11 H 4.027721 3.533738 2.236519 4.883692 4.299688 12 C 4.540133 2.856170 2.463215 5.489246 3.350565 13 H 5.473628 3.819492 3.243513 6.373626 4.165542 14 C 4.540131 2.463214 2.856168 5.489244 2.802339 15 H 5.473626 3.243511 3.819489 6.373623 3.284325 16 C 3.448757 1.598152 2.567969 4.410164 2.242243 17 H 4.027719 2.236516 3.533735 4.883689 2.531399 18 C 3.316112 2.535048 2.971239 4.393161 3.502925 19 H 4.367127 3.518624 4.002634 5.431036 4.383078 20 H 2.812473 2.709503 3.308387 3.810427 3.679355 21 C 3.316112 2.971241 2.535048 4.393162 4.018256 22 H 2.812472 3.308387 2.709502 3.810427 4.399274 23 H 4.367128 4.002636 3.518626 5.431036 5.008594 6 7 8 9 10 6 H 0.000000 7 H 3.905432 0.000000 8 O 2.020677 2.081411 0.000000 9 O 3.148320 2.081411 2.317381 0.000000 10 C 2.242244 3.621960 2.535096 3.526180 0.000000 11 H 2.531400 4.177748 2.852738 4.389444 1.105747 12 C 2.802339 4.805072 3.777438 4.168556 1.515244 13 H 3.284327 5.774136 4.545529 5.168204 2.251914 14 C 3.350561 4.805071 4.168554 3.777437 2.402583 15 H 4.165537 5.774135 5.168201 4.545526 3.440499 16 C 3.398202 3.621958 3.526177 2.535093 2.592250 17 H 4.299685 4.177747 4.389441 2.852735 3.697543 18 C 4.018254 3.014675 3.479227 2.921306 2.528180 19 H 5.008590 3.943600 4.558708 3.920373 3.302584 20 H 4.399274 2.310830 3.407318 2.500271 3.266055 21 C 3.502925 3.014675 2.921308 3.479228 1.548272 22 H 3.679353 2.310829 2.500271 3.407317 2.161732 23 H 4.383080 3.943599 3.920375 4.558708 2.202861 11 12 13 14 15 11 H 0.000000 12 C 2.191600 0.000000 13 H 2.472940 1.079183 0.000000 14 C 3.353152 1.341091 2.159852 0.000000 15 H 4.318575 2.159852 2.610056 1.079183 0.000000 16 C 3.697542 2.402584 3.440500 1.515244 2.251914 17 H 4.802448 3.353152 4.318575 2.191600 2.472939 18 C 3.494684 2.911381 3.937828 2.531714 3.388880 19 H 4.190022 3.393985 4.306772 2.896011 3.528772 20 H 4.173421 3.887513 4.940841 3.465800 4.286805 21 C 2.193728 2.531715 3.388880 2.911382 3.937829 22 H 2.512528 3.465799 4.286805 3.887513 4.940840 23 H 2.517871 2.896014 3.528774 3.393989 4.306776 16 17 18 19 20 16 C 0.000000 17 H 1.105747 0.000000 18 C 1.548272 2.193728 0.000000 19 H 2.202861 2.517869 1.101582 0.000000 20 H 2.161732 2.512528 1.108471 1.768120 0.000000 21 C 2.528181 3.494684 1.540959 2.193753 2.189030 22 H 3.266055 4.173421 2.189030 2.920076 2.312289 23 H 3.302586 4.190023 2.193754 2.335605 2.920075 21 22 23 21 C 0.000000 22 H 1.108471 0.000000 23 H 1.101582 1.768119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805822 1.1623017 1.0689588 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8271884125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109838712811 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.60D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005029531 -0.000000060 -0.001751821 2 6 0.009008223 0.000844538 0.009929170 3 6 0.009008596 -0.000844865 0.009929495 4 1 0.000468592 -0.000000010 -0.000312371 5 1 0.000280186 -0.001221484 0.000102537 6 1 0.000280187 0.001221451 0.000102563 7 1 0.000247718 0.000000004 -0.000126814 8 8 0.005400786 0.000350525 -0.001208151 9 8 0.005400745 -0.000350662 -0.001208268 10 6 -0.015767170 0.001948860 -0.007727528 11 1 -0.001088998 0.000069813 -0.000513885 12 6 -0.003752005 0.000064950 0.001554126 13 1 0.000744995 -0.000332723 0.002504695 14 6 -0.003751767 -0.000064865 0.001554162 15 1 0.000745024 0.000332706 0.002504679 16 6 -0.015766306 -0.001948489 -0.007727089 17 1 -0.001088948 -0.000069790 -0.000513861 18 6 0.000268086 0.000049023 -0.002884692 19 1 0.001203854 0.000041857 -0.001832859 20 1 0.000828395 0.000167488 0.001171804 21 6 0.000267987 -0.000048928 -0.002884808 22 1 0.000828406 -0.000167481 0.001171839 23 1 0.001203882 -0.000041858 -0.001832924 ------------------------------------------------------------------- Cartesian Forces: Max 0.015767170 RMS 0.004098255 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005675212 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86465 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306653 -0.000003 0.362918 2 6 0 -0.402470 0.779555 -0.808001 3 6 0 -0.402467 -0.779552 -0.808004 4 1 0 -3.346302 -0.000003 0.003900 5 1 0 -0.455632 1.243030 -1.810617 6 1 0 -0.455627 -1.243023 -1.810623 7 1 0 -2.185894 -0.000006 1.455303 8 8 0 -1.656917 -1.158687 -0.190262 9 8 0 -1.656919 1.158686 -0.190254 10 6 0 0.847038 -1.295362 -0.006517 11 1 0 0.885049 -2.401482 -0.013056 12 6 0 2.043672 -0.670497 -0.702283 13 1 0 2.778319 -1.309361 -1.167078 14 6 0 2.043669 0.670504 -0.702282 15 1 0 2.778313 1.309373 -1.167075 16 6 0 0.847033 1.295363 -0.006511 17 1 0 0.885043 2.401483 -0.013045 18 6 0 0.725582 0.770614 1.446958 19 1 0 1.539467 1.167403 2.075056 20 1 0 -0.218557 1.158988 1.876632 21 6 0 0.725584 -0.770620 1.446955 22 1 0 -0.218555 -1.158999 1.876625 23 1 0 1.539468 -1.167410 2.075053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367420 0.000000 3 C 2.367420 1.559107 0.000000 4 H 1.099892 3.151672 3.151673 0.000000 5 H 3.113787 1.105837 2.258074 3.632296 0.000000 6 H 3.113788 2.258074 1.105837 3.632299 2.486053 7 H 1.099039 2.985106 2.985106 1.858256 3.899382 8 O 1.438998 2.389984 1.448790 2.057734 3.136381 9 O 1.438998 1.448790 2.389985 2.057734 2.018856 10 C 3.429315 2.551260 1.571530 4.388868 3.375672 11 H 4.011910 3.522590 2.218175 4.865359 4.279150 12 C 4.528747 2.845600 2.450851 5.477232 3.337141 13 H 5.469209 3.822293 3.244539 6.371545 4.169806 14 C 4.528746 2.450850 2.845597 5.477231 2.793331 15 H 5.469207 3.244537 3.822290 6.371542 3.298021 16 C 3.429314 1.571528 2.551258 4.388865 2.225864 17 H 4.011908 2.218174 3.522588 4.865357 2.524022 18 C 3.311109 2.521393 2.959791 4.388223 3.497176 19 H 4.368855 3.497651 3.984191 5.433531 4.368592 20 H 2.827497 2.717544 3.316479 3.825333 3.695818 21 C 3.311110 2.959793 2.521393 4.388224 4.007722 22 H 2.827496 3.316479 2.717543 3.825333 4.407007 23 H 4.368855 3.984193 3.497652 5.433531 4.988896 6 7 8 9 10 6 H 0.000000 7 H 3.899382 0.000000 8 O 2.018856 2.080923 0.000000 9 O 3.136383 2.080923 2.317373 0.000000 10 C 2.225865 3.607428 2.514405 3.510827 0.000000 11 H 2.524022 4.165796 2.835054 4.378104 1.106792 12 C 2.793331 4.795202 3.767606 4.159622 1.518711 13 H 3.298023 5.764954 4.544028 5.168827 2.253208 14 C 3.337137 4.795202 4.159620 3.767605 2.404297 15 H 4.169801 5.764953 5.168825 4.544025 3.444033 16 C 3.375669 3.607427 3.510825 2.514402 2.590725 17 H 4.279148 4.165795 4.378102 2.835052 3.697047 18 C 4.007720 3.011747 3.475485 2.916741 2.528952 19 H 4.988893 3.952879 4.556230 3.917728 3.298123 20 H 4.407006 2.321896 3.422360 2.518115 3.271938 21 C 3.497176 3.011747 2.916742 3.475485 1.550060 22 H 3.695817 2.321895 2.518116 3.422359 2.168019 23 H 4.368593 3.952878 3.917730 4.556230 2.197445 11 12 13 14 15 11 H 0.000000 12 C 2.194027 0.000000 13 H 2.471632 1.078836 0.000000 14 C 3.354777 1.341001 2.162317 0.000000 15 H 4.322806 2.162316 2.618735 1.078836 0.000000 16 C 3.697047 2.404298 3.444034 1.518711 2.253207 17 H 4.802966 3.354778 4.322807 2.194027 2.471631 18 C 3.495606 2.904032 3.920868 2.523213 3.367066 19 H 4.186337 3.368340 4.263866 2.866136 3.473659 20 H 4.179212 3.887866 4.933374 3.465123 4.274107 21 C 2.194714 2.523214 3.367066 2.904033 3.920870 22 H 2.516466 3.465123 4.274107 3.887866 4.933375 23 H 2.512250 2.866137 3.473660 3.368343 4.263870 16 17 18 19 20 16 C 0.000000 17 H 1.106792 0.000000 18 C 1.550060 2.194714 0.000000 19 H 2.197445 2.512249 1.101979 0.000000 20 H 2.168019 2.516466 1.107634 1.769206 0.000000 21 C 2.528953 3.495607 1.541234 2.193821 2.190756 22 H 3.271937 4.179212 2.190756 2.922697 2.317987 23 H 3.298125 4.186338 2.193821 2.334812 2.922696 21 22 23 21 C 0.000000 22 H 1.107634 0.000000 23 H 1.101979 1.769206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882758 1.1700157 1.0735537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3869498176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112019555018 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003577875 -0.000000059 -0.001014719 2 6 0.002289387 -0.000380937 0.003045312 3 6 0.002289401 0.000380819 0.003045391 4 1 0.000330642 -0.000000008 -0.000181079 5 1 0.000132053 -0.000653383 -0.000055719 6 1 0.000132044 0.000653364 -0.000055710 7 1 0.000239999 0.000000002 -0.000079820 8 8 0.003727366 -0.000253690 -0.000496660 9 8 0.003727344 0.000253530 -0.000496788 10 6 -0.007489831 -0.000609680 -0.003136267 11 1 -0.000731899 -0.000083722 -0.000313062 12 6 -0.002979709 -0.000139717 0.002442760 13 1 0.000340514 -0.000034431 0.001712781 14 6 -0.002979470 0.000139778 0.002442818 15 1 0.000340549 0.000034415 0.001712777 16 6 -0.007489377 0.000609880 -0.003136069 17 1 -0.000731867 0.000083735 -0.000313049 18 6 0.001079529 0.000199995 -0.002095502 19 1 0.000827364 -0.000121869 -0.001224184 20 1 0.000730621 0.000130854 0.000758302 21 6 0.001079452 -0.000199901 -0.002095601 22 1 0.000730635 -0.000130846 0.000758324 23 1 0.000827379 0.000121872 -0.001224238 ------------------------------------------------------------------- Cartesian Forces: Max 0.007489831 RMS 0.001941978 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 = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012343988 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12012 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299393 -0.000003 0.361464 2 6 0 -0.400968 0.778807 -0.806502 3 6 0 -0.400966 -0.778803 -0.806506 4 1 0 -3.338684 -0.000003 0.001232 5 1 0 -0.454631 1.231824 -1.815094 6 1 0 -0.454626 -1.231816 -1.815100 7 1 0 -2.178555 -0.000006 1.453808 8 8 0 -1.651674 -1.159654 -0.190588 9 8 0 -1.651676 1.159652 -0.190581 10 6 0 0.833753 -1.298256 -0.011647 11 1 0 0.867679 -2.404882 -0.019914 12 6 0 2.037203 -0.670680 -0.694494 13 1 0 2.788775 -1.310557 -1.129505 14 6 0 2.037201 0.670688 -0.694492 15 1 0 2.788770 1.310568 -1.129501 16 6 0 0.833750 1.298257 -0.011641 17 1 0 0.867673 2.404883 -0.019902 18 6 0 0.729662 0.771115 1.442533 19 1 0 1.562678 1.163856 2.049161 20 1 0 -0.201030 1.162686 1.895373 21 6 0 0.729664 -0.771121 1.442530 22 1 0 -0.201028 -1.162696 1.895367 23 1 0 1.562680 -1.163863 2.049157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361082 0.000000 3 C 2.361082 1.557610 0.000000 4 H 1.099951 3.144702 3.144703 0.000000 5 H 3.107725 1.106961 2.250056 3.624114 0.000000 6 H 3.107726 2.250056 1.106961 3.624116 2.463640 7 H 1.099008 2.979156 2.979155 1.858999 3.895516 8 O 1.438434 2.387728 1.445224 2.056109 3.129073 9 O 1.438433 1.445224 2.387729 2.056109 2.019201 10 C 3.411932 2.543722 1.557615 4.369766 3.363579 11 H 3.994901 3.516256 2.207333 4.845346 4.265771 12 C 4.513416 2.838703 2.443134 5.462051 3.329340 13 H 5.461685 3.826778 3.249852 6.367250 4.177728 14 C 4.513415 2.443134 2.838702 5.462050 2.789238 15 H 5.461683 3.249851 3.826776 6.367248 3.316005 16 C 3.411931 1.557614 2.543721 4.369765 2.217382 17 H 3.994901 2.207332 3.516255 4.845345 2.519379 18 C 3.307342 2.517250 2.956137 4.384451 3.496704 19 H 4.372469 3.486973 3.972991 5.438008 4.359659 20 H 2.847428 2.736323 3.333092 3.845060 3.719766 21 C 3.307343 2.956138 2.517250 4.384452 4.003306 22 H 2.847428 3.333092 2.736323 3.845060 4.423298 23 H 4.372469 3.972992 3.486973 5.438008 4.974062 6 7 8 9 10 6 H 0.000000 7 H 3.895517 0.000000 8 O 2.019200 2.080006 0.000000 9 O 3.129075 2.080006 2.319306 0.000000 10 C 2.217382 3.592633 2.495713 3.500098 0.000000 11 H 2.519378 4.151484 2.815469 4.368315 1.107177 12 C 2.789238 4.778872 3.755108 4.148720 1.519350 13 H 3.316006 5.750254 4.541137 5.167313 2.252081 14 C 3.329337 4.778872 4.148719 3.755107 2.406513 15 H 4.177725 5.750254 5.167311 4.541136 3.446397 16 C 3.363577 3.592633 3.500097 2.495711 2.596513 17 H 4.265770 4.151485 4.368314 2.815467 3.703304 18 C 4.003305 3.008735 3.473575 2.913554 2.531358 19 H 4.974060 3.963060 4.554913 3.917721 3.292454 20 H 4.423297 2.336116 3.442218 2.540784 3.280813 21 C 3.496704 3.008734 2.913556 3.473574 1.550270 22 H 3.719766 2.336115 2.540786 3.442217 2.173902 23 H 4.359659 3.963059 3.917723 4.554913 2.190047 11 12 13 14 15 11 H 0.000000 12 C 2.197794 0.000000 13 H 2.473732 1.078674 0.000000 14 C 3.358864 1.341368 2.163199 0.000000 15 H 4.327395 2.163199 2.621125 1.078674 0.000000 16 C 3.703304 2.406513 3.446397 1.519350 2.252081 17 H 4.809765 3.358864 4.327395 2.197794 2.473732 18 C 3.499251 2.890557 3.897266 2.507313 3.338607 19 H 4.183298 3.334417 4.210695 2.827723 3.410091 20 H 4.187840 3.883082 4.919934 3.458199 4.255660 21 C 2.197035 2.507313 3.338607 2.890558 3.897268 22 H 2.520607 3.458199 4.255660 3.883083 4.919935 23 H 2.510818 2.827724 3.410091 3.334420 4.210698 16 17 18 19 20 16 C 0.000000 17 H 1.107177 0.000000 18 C 1.550270 2.197035 0.000000 19 H 2.190047 2.510818 1.102795 0.000000 20 H 2.173902 2.520607 1.106607 1.770401 0.000000 21 C 2.531358 3.499252 1.542236 2.192270 2.193369 22 H 3.280813 4.187840 2.193369 2.923551 2.325382 23 H 3.292455 4.183299 2.192270 2.327718 2.923551 21 22 23 21 C 0.000000 22 H 1.106607 0.000000 23 H 1.102795 1.770401 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929278 1.1775442 1.0774532 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8275698121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113072464497 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001694496 -0.000000040 -0.000131636 2 6 -0.000413815 -0.000180323 -0.000910197 3 6 -0.000413914 0.000180329 -0.000910240 4 1 0.000138841 -0.000000004 0.000000546 5 1 -0.000031704 -0.000139627 -0.000114738 6 1 -0.000031719 0.000139629 -0.000114742 7 1 0.000184142 0.000000001 -0.000015022 8 8 0.001390052 -0.000460264 0.000030087 9 8 0.001390056 0.000460128 0.000029984 10 6 -0.002629910 -0.001047230 -0.000906426 11 1 -0.000340282 -0.000082262 -0.000120090 12 6 -0.001353981 -0.000174448 0.002465088 13 1 0.000023014 0.000148571 0.000819883 14 6 -0.001353828 0.000174465 0.002465158 15 1 0.000023037 -0.000148583 0.000819895 16 6 -0.002629750 0.001047297 -0.000906367 17 1 -0.000340267 0.000082266 -0.000120087 18 6 0.001478841 0.000221772 -0.000925240 19 1 0.000350160 -0.000134267 -0.000571910 20 1 0.000518776 0.000021175 0.000306636 21 6 0.001478809 -0.000221694 -0.000925287 22 1 0.000518788 -0.000021167 0.000306640 23 1 0.000350158 0.000134276 -0.000571935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629910 RMS 0.000871645 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 = 0.000000695 at pt 31 Maximum DWI gradient std dev = 0.025683918 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37150 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292902 -0.000003 0.362963 2 6 0 -0.404001 0.778591 -0.813027 3 6 0 -0.403999 -0.778588 -0.813031 4 1 0 -3.333667 -0.000003 0.006998 5 1 0 -0.458625 1.229449 -1.822594 6 1 0 -0.458621 -1.229441 -1.822600 7 1 0 -2.166546 -0.000006 1.454711 8 8 0 -1.649088 -1.160853 -0.190778 9 8 0 -1.649090 1.160851 -0.190771 10 6 0 0.823404 -1.301781 -0.015775 11 1 0 0.851891 -2.408518 -0.025807 12 6 0 2.033009 -0.670917 -0.681923 13 1 0 2.797732 -1.308828 -1.095888 14 6 0 2.033007 0.670925 -0.681920 15 1 0 2.797729 1.308839 -1.095883 16 6 0 0.823401 1.301783 -0.015769 17 1 0 0.851886 2.408520 -0.025796 18 6 0 0.737231 0.771713 1.438597 19 1 0 1.585181 1.160662 2.027755 20 1 0 -0.181770 1.164639 1.911346 21 6 0 0.737232 -0.771719 1.438593 22 1 0 -0.181768 -1.164649 1.911340 23 1 0 1.585183 -1.160668 2.027750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357352 0.000000 3 C 2.357352 1.557178 0.000000 4 H 1.099956 3.140318 3.140318 0.000000 5 H 3.106892 1.107014 2.248202 3.622820 0.000000 6 H 3.106893 2.248202 1.107014 3.622821 2.458890 7 H 1.099036 2.975805 2.975805 1.859582 3.894776 8 O 1.438296 2.387232 1.443458 2.055358 3.129467 9 O 1.438296 1.443458 2.387232 2.055358 2.021078 10 C 3.398445 2.543636 1.554306 4.356190 3.363825 11 H 3.980176 3.514917 2.203101 4.829174 4.263883 12 C 4.500601 2.838535 2.442906 5.452151 3.334780 13 H 5.454890 3.832548 3.257645 6.365803 4.192232 14 C 4.500601 2.442906 2.838534 5.452151 2.796661 15 H 5.454889 3.257644 3.832547 6.365802 3.337402 16 C 3.398445 1.554306 2.543635 4.356189 2.216628 17 H 3.980176 2.203101 3.514917 4.829173 2.517167 18 C 3.306696 2.524335 2.962375 4.383746 3.503563 19 H 4.377008 3.488964 3.973360 5.442947 4.359709 20 H 2.865442 2.760548 3.353766 3.862303 3.744750 21 C 3.306696 2.962375 2.524335 4.383746 4.008751 22 H 2.865442 3.353766 2.760548 3.862303 4.444166 23 H 4.377008 3.973361 3.488964 5.442947 4.971414 6 7 8 9 10 6 H 0.000000 7 H 3.894777 0.000000 8 O 2.021078 2.079174 0.000000 9 O 3.129469 2.079173 2.321703 0.000000 10 C 2.216627 3.577255 2.482681 3.494053 0.000000 11 H 2.517166 4.135677 2.799782 4.361480 1.107149 12 C 2.796661 4.759369 3.746878 4.141793 1.518185 13 H 3.337402 5.732594 4.540411 5.166505 2.250481 14 C 3.334779 4.759369 4.141793 3.746878 2.407999 15 H 4.192231 5.732594 5.166505 4.540410 3.446727 16 C 3.363824 3.577255 3.494053 2.482680 2.603564 17 H 4.263882 4.135678 4.361480 2.799781 3.710424 18 C 4.008750 3.004619 3.476232 2.915612 2.534167 19 H 4.971413 3.968751 4.557610 3.922036 3.289368 20 H 4.444166 2.346114 3.461193 2.563578 3.287461 21 C 3.503563 3.004618 2.915613 3.476231 1.550348 22 H 3.744750 2.346113 2.563580 3.461192 2.177831 23 H 4.359708 3.968751 3.922037 4.557610 2.185455 11 12 13 14 15 11 H 0.000000 12 C 2.201087 0.000000 13 H 2.478042 1.078471 0.000000 14 C 3.362809 1.341842 2.162312 0.000000 15 H 4.330137 2.162312 2.617667 1.078471 0.000000 16 C 3.710424 2.407999 3.446727 1.518185 2.250481 17 H 4.817038 3.362809 4.330137 2.201087 2.478042 18 C 3.503070 2.873469 3.872716 2.487124 3.310248 19 H 4.182568 3.301149 4.162428 2.789755 3.354004 20 H 4.193861 3.872926 4.902951 3.445870 4.235756 21 C 2.199256 2.487124 3.310248 2.873470 3.872717 22 H 2.523530 3.445870 4.235756 3.872926 4.902952 23 H 2.512358 2.789755 3.354004 3.301150 4.162429 16 17 18 19 20 16 C 0.000000 17 H 1.107149 0.000000 18 C 1.550348 2.199256 0.000000 19 H 2.185455 2.512358 1.103362 0.000000 20 H 2.177831 2.523529 1.105643 1.770786 0.000000 21 C 2.534167 3.503070 1.543432 2.190941 2.194890 22 H 3.287461 4.193861 2.194890 2.922795 2.329288 23 H 3.289369 4.182569 2.190941 2.321330 2.922795 21 22 23 21 C 0.000000 22 H 1.105643 0.000000 23 H 1.103362 1.770786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944461 1.1819333 1.0791147 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0026705652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000896 0.000000 0.000422 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524603094 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544127 -0.000000017 0.000397252 2 6 -0.000355666 -0.000022249 -0.000711287 3 6 -0.000355699 0.000022259 -0.000711310 4 1 0.000026648 -0.000000002 0.000106221 5 1 -0.000043368 0.000001816 -0.000052065 6 1 -0.000043373 -0.000001814 -0.000052067 7 1 0.000125465 0.000000000 0.000017278 8 8 0.000012933 -0.000058396 -0.000135172 9 8 0.000012922 0.000058346 -0.000135223 10 6 -0.000746915 -0.000187834 -0.000373024 11 1 -0.000100095 -0.000001182 -0.000040224 12 6 -0.000068500 -0.000079253 0.001136007 13 1 -0.000024465 0.000079936 0.000305522 14 6 -0.000068447 0.000079248 0.001136054 15 1 -0.000024462 -0.000079946 0.000305536 16 6 -0.000746868 0.000187855 -0.000373001 17 1 -0.000100090 0.000001183 -0.000040225 18 6 0.000684770 0.000096448 -0.000245334 19 1 0.000056717 -0.000044379 -0.000201260 20 1 0.000236446 -0.000021260 0.000056472 21 6 0.000684759 -0.000096408 -0.000245353 22 1 0.000236449 0.000021266 0.000056471 23 1 0.000056713 0.000044384 -0.000201268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136054 RMS 0.000327032 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038425456 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62525 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282874 -0.000003 0.375129 2 6 0 -0.407278 0.778474 -0.819212 3 6 0 -0.407276 -0.778471 -0.819216 4 1 0 -3.332010 -0.000004 0.044205 5 1 0 -0.462272 1.230193 -1.828262 6 1 0 -0.462269 -1.230185 -1.828268 7 1 0 -2.129737 -0.000006 1.463772 8 8 0 -1.652381 -1.159922 -0.196199 9 8 0 -1.652383 1.159919 -0.196193 10 6 0 0.817474 -1.302427 -0.019428 11 1 0 0.842873 -2.409209 -0.030933 12 6 0 2.034268 -0.671008 -0.670908 13 1 0 2.807551 -1.308320 -1.069203 14 6 0 2.034266 0.671015 -0.670905 15 1 0 2.807548 1.308331 -1.069197 16 6 0 0.817471 1.302428 -0.019422 17 1 0 0.842868 2.409211 -0.030921 18 6 0 0.741313 0.772020 1.435690 19 1 0 1.596644 1.159616 2.015368 20 1 0 -0.171012 1.165836 1.918910 21 6 0 0.741314 -0.772025 1.435687 22 1 0 -0.171010 -1.165845 1.918904 23 1 0 1.596646 -1.159623 2.015363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355916 0.000000 3 C 2.355916 1.556946 0.000000 4 H 1.100089 3.147312 3.147312 0.000000 5 H 3.111737 1.106912 2.248539 3.640729 0.000000 6 H 3.111738 2.248539 1.106912 3.640730 2.460378 7 H 1.099360 2.963936 2.963936 1.860277 3.889899 8 O 1.438523 2.386589 1.443586 2.055324 3.129319 9 O 1.438523 1.443586 2.386589 2.055324 2.021127 10 C 3.385874 2.543584 1.553771 4.349548 3.365084 11 H 3.967298 3.513629 2.200811 4.820743 4.263689 12 C 4.492456 2.843262 2.448404 5.455141 3.344659 13 H 5.450708 3.840876 3.267774 6.375388 4.208558 14 C 4.492456 2.448404 2.843262 5.455141 2.807999 15 H 5.450708 3.267774 3.840876 6.375388 3.357679 16 C 3.385874 1.553771 2.543584 4.349548 2.216949 17 H 3.967298 2.200811 3.513629 4.820743 2.514738 18 C 3.296440 2.530591 2.967808 4.373123 3.508835 19 H 4.368725 3.492251 3.975770 5.433399 4.360918 20 H 2.863983 2.775461 3.366524 3.855594 3.759025 21 C 3.296440 2.967808 2.530591 4.373123 4.013833 22 H 2.863983 3.366524 2.775461 3.855594 4.457251 23 H 4.368725 3.975770 3.492251 5.433399 4.972304 6 7 8 9 10 6 H 0.000000 7 H 3.889899 0.000000 8 O 2.021127 2.080571 0.000000 9 O 3.129319 2.080571 2.319841 0.000000 10 C 2.216949 3.547144 2.480270 3.492075 0.000000 11 H 2.514738 4.107896 2.795411 4.358014 1.107133 12 C 2.807999 4.727160 3.749102 4.143554 1.517796 13 H 3.357678 5.701268 4.546993 5.171592 2.249993 14 C 3.344658 4.727160 4.143554 3.749102 2.408210 15 H 4.208557 5.701269 5.171592 4.546993 3.446515 16 C 3.365084 3.547145 3.492075 2.480270 2.604855 17 H 4.263688 4.107897 4.358015 2.795411 3.711742 18 C 4.013833 2.973170 3.482130 2.922890 2.535054 19 H 4.972304 3.941434 4.563710 3.930290 3.287728 20 H 4.457251 2.324423 3.475239 2.582277 3.290376 21 C 3.508835 2.973170 2.922891 3.482130 1.550640 22 H 3.759025 2.324422 2.582277 3.475238 2.180112 23 H 4.360918 3.941433 3.930290 4.563709 2.183547 11 12 13 14 15 11 H 0.000000 12 C 2.202347 0.000000 13 H 2.479904 1.078320 0.000000 14 C 3.364039 1.342022 2.162031 0.000000 15 H 4.331056 2.162031 2.616651 1.078320 0.000000 16 C 3.711742 2.408210 3.446515 1.517796 2.249993 17 H 4.818420 3.364039 4.331056 2.202347 2.479904 18 C 3.504499 2.862135 3.856377 2.473798 3.291112 19 H 4.182347 3.280058 4.131778 2.765196 3.317070 20 H 4.196521 3.865800 4.891023 3.437331 4.221482 21 C 2.200376 2.473798 3.291112 2.862135 3.856378 22 H 2.525030 3.437331 4.221482 3.865800 4.891023 23 H 2.513357 2.765196 3.317070 3.280058 4.131778 16 17 18 19 20 16 C 0.000000 17 H 1.107133 0.000000 18 C 1.550640 2.200376 0.000000 19 H 2.183547 2.513357 1.103562 0.000000 20 H 2.180112 2.525030 1.104956 1.770297 0.000000 21 C 2.535054 3.504499 1.544046 2.190630 2.195712 22 H 3.290376 4.196521 2.195712 2.922614 2.331680 23 H 3.287728 4.182347 2.190630 2.319239 2.922614 21 22 23 21 C 0.000000 22 H 1.104956 0.000000 23 H 1.103562 1.770297 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962098 1.1828974 1.0794500 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0506620775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645241863 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287375 0.000000002 0.000319948 2 6 -0.000020145 0.000000942 -0.000068810 3 6 -0.000020145 -0.000000944 -0.000068805 4 1 0.000181748 0.000000000 0.000129735 5 1 0.000001827 -0.000000041 -0.000005452 6 1 0.000001828 0.000000039 -0.000005452 7 1 0.000069894 0.000000000 -0.000162185 8 8 -0.000184859 0.000140505 -0.000151721 9 8 -0.000184862 -0.000140505 -0.000151723 10 6 -0.000008908 0.000009750 -0.000025499 11 1 -0.000000248 0.000007617 -0.000000932 12 6 0.000037498 -0.000035558 0.000075018 13 1 -0.000053448 0.000035458 0.000051147 14 6 0.000037498 0.000035563 0.000075013 15 1 -0.000053454 -0.000035462 0.000051149 16 6 -0.000008910 -0.000009749 -0.000025503 17 1 -0.000000249 -0.000007617 -0.000000931 18 6 -0.000041336 0.000018286 0.000010736 19 1 -0.000028477 -0.000008569 -0.000017629 20 1 0.000028593 -0.000006679 -0.000010606 21 6 -0.000041337 -0.000018289 0.000010737 22 1 0.000028593 0.000006679 -0.000010606 23 1 -0.000028478 0.000008571 -0.000017629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319948 RMS 0.000082594 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136355444 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22597 NET REACTION COORDINATE UP TO THIS POINT = 4.85123 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267166 -0.000003 0.391993 2 6 0 -0.407236 0.778733 -0.822434 3 6 0 -0.407234 -0.778730 -0.822438 4 1 0 -3.327050 -0.000004 0.097268 5 1 0 -0.460241 1.230955 -1.831268 6 1 0 -0.460238 -1.230947 -1.831274 7 1 0 -2.076181 -0.000006 1.475010 8 8 0 -1.655932 -1.157903 -0.204775 9 8 0 -1.655934 1.157900 -0.204768 10 6 0 0.815596 -1.302370 -0.019522 11 1 0 0.840965 -2.409157 -0.030985 12 6 0 2.034252 -0.671017 -0.667498 13 1 0 2.808689 -1.308328 -1.063154 14 6 0 2.034250 0.671024 -0.667495 15 1 0 2.808687 1.308339 -1.063148 16 6 0 0.815594 1.302372 -0.019516 17 1 0 0.840960 2.409159 -0.030974 18 6 0 0.737965 0.772069 1.435615 19 1 0 1.593426 1.159244 2.015460 20 1 0 -0.173576 1.166808 1.919156 21 6 0 0.737966 -0.772074 1.435611 22 1 0 -0.173574 -1.166817 1.919150 23 1 0 1.593428 -1.159250 2.015455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353849 0.000000 3 C 2.353849 1.557463 0.000000 4 H 1.100099 3.158734 3.158734 0.000000 5 H 3.118192 1.106824 2.249307 3.667847 0.000000 6 H 3.118193 2.249307 1.106824 3.667847 2.461902 7 H 1.099728 2.944497 2.944497 1.860873 3.880464 8 O 1.438913 2.385646 1.443789 2.055382 3.127587 9 O 1.438913 1.443789 2.385646 2.055382 2.020029 10 C 3.371784 2.543812 1.553765 4.344113 3.365698 11 H 3.955175 3.513835 2.200611 4.815892 4.264337 12 C 4.480510 2.843702 2.448767 5.456985 3.345796 13 H 5.439988 3.841347 3.268116 6.380093 4.209972 14 C 4.480510 2.448767 2.843702 5.456985 2.808982 15 H 5.439988 3.268116 3.841346 6.380093 3.358852 16 C 3.371784 1.553765 2.543812 4.344113 2.217047 17 H 3.955175 2.200611 3.513835 4.815893 2.514428 18 C 3.273538 2.531860 2.969050 4.348749 3.509814 19 H 4.345534 3.493004 3.976437 5.406885 4.361193 20 H 2.841970 2.778761 3.369874 3.824281 3.761910 21 C 3.273538 2.969050 2.531860 4.348749 4.015013 22 H 2.841970 3.369874 2.778761 3.824281 4.460619 23 H 4.345534 3.976437 3.493004 5.406884 4.972717 6 7 8 9 10 6 H 0.000000 7 H 3.880464 0.000000 8 O 2.020029 2.083029 0.000000 9 O 3.127587 2.083029 2.315803 0.000000 10 C 2.217047 3.506017 2.482668 3.492236 0.000000 11 H 2.514428 4.072072 2.798273 4.357591 1.107136 12 C 2.808982 4.683616 3.750817 4.144457 1.517762 13 H 3.358852 5.658263 4.548877 5.172231 2.249805 14 C 3.345796 4.683616 4.144458 3.750817 2.408168 15 H 4.209971 5.658264 5.172230 4.548877 3.446355 16 C 3.365698 3.506018 3.492236 2.482668 2.604743 17 H 4.264337 4.072073 4.357592 2.798273 3.711633 18 C 4.015013 2.918402 3.485170 2.927537 2.535104 19 H 4.972717 3.886125 4.566940 3.935448 3.287205 20 H 4.460620 2.275660 3.480336 2.590081 3.291470 21 C 3.509814 2.918402 2.927538 3.485169 1.550695 22 H 3.761910 2.275659 2.590081 3.480335 2.180661 23 H 4.361193 3.886124 3.935449 4.566939 2.183263 11 12 13 14 15 11 H 0.000000 12 C 2.202320 0.000000 13 H 2.479745 1.078176 0.000000 14 C 3.364014 1.342041 2.161975 0.000000 15 H 4.330942 2.161975 2.616666 1.078176 0.000000 16 C 3.711633 2.408168 3.446355 1.517762 2.249805 17 H 4.818315 3.364014 4.330942 2.202320 2.479745 18 C 3.504529 2.861108 3.854841 2.472577 3.289269 19 H 4.181820 3.277567 4.128395 2.762414 3.313143 20 H 4.197603 3.865602 4.890232 3.436722 4.219959 21 C 2.200353 2.472577 3.289269 2.861108 3.854841 22 H 2.525020 3.436722 4.219959 3.865602 4.890233 23 H 2.513242 2.762414 3.313143 3.277567 4.128395 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 1.550695 2.200353 0.000000 19 H 2.183263 2.513242 1.103602 0.000000 20 H 2.180661 2.525020 1.104779 1.769640 0.000000 21 C 2.535104 3.504529 1.544144 2.190440 2.196358 22 H 3.291470 4.197603 2.196358 2.922691 2.333626 23 H 3.287205 4.181821 2.190440 2.318495 2.922691 21 22 23 21 C 0.000000 22 H 1.104779 0.000000 23 H 1.103602 1.769640 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947717 1.1846612 1.0819671 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1598569640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 -0.000216 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670893901 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006298 0.000000002 -0.000018301 2 6 -0.000029190 0.000007873 -0.000013329 3 6 -0.000029188 -0.000007870 -0.000013335 4 1 0.000366441 0.000000001 0.000086652 5 1 0.000003536 -0.000003699 0.000000003 6 1 0.000003535 0.000003701 0.000000002 7 1 -0.000034143 0.000000001 -0.000361804 8 8 -0.000132069 0.000210560 0.000148311 9 8 -0.000132073 -0.000210572 0.000148306 10 6 -0.000006849 0.000000091 -0.000002009 11 1 -0.000000007 0.000000548 0.000000000 12 6 -0.000001121 -0.000001241 0.000009379 13 1 -0.000002111 0.000001220 0.000002400 14 6 -0.000001114 0.000001239 0.000009393 15 1 -0.000002108 -0.000001221 0.000002402 16 6 -0.000006844 -0.000000090 -0.000002007 17 1 -0.000000006 -0.000000548 -0.000000004 18 6 0.000005061 0.000003579 0.000000292 19 1 -0.000000737 -0.000000230 0.000000017 20 1 -0.000005818 0.000000148 0.000001661 21 6 0.000005061 -0.000003572 0.000000291 22 1 -0.000005818 -0.000000148 0.000001662 23 1 -0.000000736 0.000000229 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366441 RMS 0.000080260 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 = 0.000000688 at pt 21 Maximum DWI gradient std dev = 0.548932935 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25327 NET REACTION COORDINATE UP TO THIS POINT = 5.10450 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342789 -0.000003 0.379152 2 6 0 -0.622354 0.693248 -0.986747 3 6 0 -0.622354 -0.693242 -0.986752 4 1 0 -3.384697 -0.000003 0.032257 5 1 0 -0.332469 1.423329 -1.718203 6 1 0 -0.332464 -1.423320 -1.718209 7 1 0 -2.199175 -0.000007 1.467208 8 8 0 -1.677977 -1.165374 -0.178675 9 8 0 -1.677979 1.165373 -0.178667 10 6 0 1.130366 -1.358567 0.126969 11 1 0 0.954771 -2.429551 0.028858 12 6 0 2.040861 -0.708854 -0.680432 13 1 0 2.629800 -1.245604 -1.417486 14 6 0 2.040857 0.708860 -0.680430 15 1 0 2.629795 1.245616 -1.417481 16 6 0 1.130357 1.358567 0.126972 17 1 0 0.954762 2.429553 0.028869 18 6 0 0.722228 0.770359 1.453066 19 1 0 1.439160 1.141429 2.216128 20 1 0 -0.269381 1.160847 1.756977 21 6 0 0.722230 -0.770366 1.453063 22 1 0 -0.269379 -1.160857 1.756969 23 1 0 1.439160 -1.141436 2.216127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303513 0.000000 3 C 2.303513 1.386490 0.000000 4 H 1.098139 3.024815 3.024814 0.000000 5 H 3.235144 1.073350 2.258081 3.795534 0.000000 6 H 3.235145 2.258081 1.073349 3.795535 2.846649 7 H 1.097493 2.998143 2.998143 1.861330 3.956933 8 O 1.453010 2.285124 1.410757 2.077373 3.298775 9 O 1.453010 1.410758 2.285125 2.077373 2.060851 10 C 3.737927 2.919304 2.180610 4.715980 3.644652 11 H 4.110878 3.642891 2.556082 4.973299 4.421979 12 C 4.565258 3.025299 2.680820 5.517888 3.354977 13 H 5.431950 3.810668 3.326732 6.310900 3.998584 14 C 4.565256 2.680815 3.025297 5.517885 2.687027 15 H 5.431948 3.326728 3.810666 6.310898 2.982788 16 C 3.737921 2.180601 2.919298 4.715973 2.355573 17 H 4.110874 2.556076 3.642888 4.973295 2.392009 18 C 3.337826 2.786851 3.146862 4.413501 3.405246 19 H 4.356659 3.835246 4.227800 5.416803 4.324013 20 H 2.746816 2.805577 3.330208 3.745321 3.485649 21 C 3.337827 3.146863 2.786854 4.413502 3.997701 22 H 2.746815 3.330206 2.805576 3.745320 4.331144 23 H 4.356660 4.227801 3.835251 5.416803 5.019525 6 7 8 9 10 6 H 0.000000 7 H 3.956932 0.000000 8 O 2.060850 2.082945 0.000000 9 O 3.298777 2.082946 2.330747 0.000000 10 C 2.355578 3.837678 2.831525 3.788204 0.000000 11 H 2.392011 4.233074 2.927896 4.460709 1.089710 12 C 2.687027 4.805490 3.780202 4.194552 1.379501 13 H 2.982788 5.761248 4.483083 5.089641 2.155552 14 C 3.354971 4.805489 4.194549 3.780200 2.398988 15 H 3.998579 5.761247 5.089638 4.483081 3.378666 16 C 3.644644 3.837674 3.788197 2.831517 2.717134 17 H 4.421974 4.233072 4.460704 2.927891 3.793456 18 C 3.997698 3.021301 3.488642 2.929092 2.541148 19 H 5.019520 3.886031 4.557736 3.930924 3.272600 20 H 4.331144 2.270607 3.337993 2.393927 3.311142 21 C 3.405245 3.021302 2.929094 3.488643 1.507010 22 H 3.485646 2.270606 2.393927 3.337991 2.157608 23 H 4.324015 3.886029 3.930927 4.557736 2.122988 11 12 13 14 15 11 H 0.000000 12 C 2.154874 0.000000 13 H 2.509854 1.085449 0.000000 14 C 3.395924 1.417715 2.170262 0.000000 15 H 4.290042 2.170262 2.491220 1.085449 0.000000 16 C 3.793455 2.398989 3.378666 1.379502 2.155553 17 H 4.859104 3.395926 4.290043 2.154876 2.509855 18 C 3.510252 2.911817 3.992870 2.508858 3.479184 19 H 4.215528 3.489362 4.507627 2.989850 3.825125 20 H 4.168441 3.843691 4.926811 3.388575 4.299952 21 C 2.198939 2.508859 3.479185 2.911817 3.992870 22 H 2.468703 3.388574 4.299952 3.843689 4.926810 23 H 2.584186 2.989853 3.825130 3.489366 4.507631 16 17 18 19 20 16 C 0.000000 17 H 1.089710 0.000000 18 C 1.507011 2.198939 0.000000 19 H 2.122988 2.584184 1.110831 0.000000 20 H 2.157608 2.468703 1.108210 1.769267 0.000000 21 C 2.541149 3.510253 1.540725 2.179728 2.192085 22 H 3.311139 4.168439 2.192085 2.903523 2.321703 23 H 3.272605 4.215531 2.179728 2.282865 2.903521 21 22 23 21 C 0.000000 22 H 1.108210 0.000000 23 H 1.110832 1.769267 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962794 1.0946063 1.0204565 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2023445750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= -0.006329 0.000000 -0.004122 Rot= 1.000000 0.000000 0.000283 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643660841530E-02 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.83D-07 Max=3.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=9.17D-08 Max=1.13D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790078 0.000000089 0.000483641 2 6 -0.009023184 -0.002867192 -0.007081223 3 6 -0.009023065 0.002867630 -0.007081128 4 1 -0.000051247 0.000000020 0.000033455 5 1 0.000746325 0.000110502 0.000966830 6 1 0.000746462 -0.000110649 0.000966708 7 1 -0.000029853 0.000000028 0.000028106 8 8 -0.000372362 -0.000287701 0.000624861 9 8 -0.000372144 0.000287302 0.000624661 10 6 0.010243338 -0.003167027 0.005034209 11 1 0.000150979 -0.000059480 0.000152131 12 6 -0.000568730 -0.002795654 0.001061939 13 1 -0.000439948 0.000171848 -0.000420478 14 6 -0.000568685 0.002796401 0.001062103 15 1 -0.000440142 -0.000172011 -0.000420359 16 6 0.010244086 0.003166433 0.005034421 17 1 0.000150891 0.000059284 0.000151948 18 6 -0.000095393 -0.000041242 -0.000512027 19 1 -0.000172679 -0.000069836 0.000183440 20 1 -0.000033259 0.000033729 -0.000282416 21 6 -0.000095130 0.000041515 -0.000511733 22 1 -0.000033403 -0.000033867 -0.000282420 23 1 -0.000172778 0.000069878 0.000183329 ------------------------------------------------------------------- Cartesian Forces: Max 0.010244086 RMS 0.002913123 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 = 0.000020217 at pt 18 Maximum DWI gradient std dev = 0.028930212 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344039 -0.000003 0.379884 2 6 0 -0.636577 0.687975 -0.997605 3 6 0 -0.636577 -0.687970 -0.997609 4 1 0 -3.385858 -0.000003 0.032902 5 1 0 -0.318202 1.428985 -1.704569 6 1 0 -0.318196 -1.428975 -1.704575 7 1 0 -2.199801 -0.000007 1.467772 8 8 0 -1.678558 -1.165747 -0.177921 9 8 0 -1.678560 1.165746 -0.177913 10 6 0 1.146745 -1.363244 0.134525 11 1 0 0.958423 -2.431562 0.032102 12 6 0 2.039726 -0.713475 -0.678506 13 1 0 2.622362 -1.243031 -1.425675 14 6 0 2.039722 0.713482 -0.678504 15 1 0 2.622356 1.243043 -1.425671 16 6 0 1.146737 1.363244 0.134529 17 1 0 0.958412 2.431562 0.032111 18 6 0 0.722174 0.770305 1.452395 19 1 0 1.435695 1.140170 2.220141 20 1 0 -0.270345 1.161266 1.751717 21 6 0 0.722176 -0.770312 1.452393 22 1 0 -0.270344 -1.161277 1.751709 23 1 0 1.435695 -1.140178 2.220139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299177 0.000000 3 C 2.299177 1.375945 0.000000 4 H 1.098082 3.015594 3.015593 0.000000 5 H 3.238976 1.072500 2.254473 3.804120 0.000000 6 H 3.238977 2.254474 1.072500 3.804122 2.857960 7 H 1.097408 2.999178 2.999178 1.861608 3.955525 8 O 1.453606 2.279011 1.409215 2.078047 3.303613 9 O 1.453606 1.409216 2.279012 2.078047 2.061686 10 C 3.755556 2.944394 2.217647 4.734263 3.650326 11 H 4.115786 3.651826 2.577682 4.978480 4.421495 12 C 4.565811 3.037842 2.695380 5.518343 3.347053 13 H 5.428655 3.812179 3.333468 6.306447 3.983009 14 C 4.565809 2.695376 3.037840 5.518341 2.669187 15 H 5.428653 3.333464 3.812176 6.306444 2.959601 16 C 3.755550 2.217639 2.944388 4.734257 2.352158 17 H 4.115780 2.577673 3.651820 4.978473 2.377175 18 C 3.338460 2.802763 3.158368 4.414098 3.388608 19 H 4.355793 3.853917 4.241500 5.415846 4.308470 20 H 2.744208 2.813699 3.333556 3.742899 3.466970 21 C 3.338461 3.158369 2.802766 4.414100 3.985687 22 H 2.744207 3.333554 2.813698 3.742898 4.319445 23 H 4.355793 4.241501 3.853921 5.415846 5.008002 6 7 8 9 10 6 H 0.000000 7 H 3.955525 0.000000 8 O 2.061686 2.083014 0.000000 9 O 3.303614 2.083015 2.331493 0.000000 10 C 2.352161 3.851666 2.849380 3.804702 0.000000 11 H 2.377180 4.236507 2.932587 4.465245 1.089614 12 C 2.669186 4.805116 3.778991 4.196155 1.371362 13 H 2.959601 5.759375 4.478926 5.084982 2.150842 14 C 3.347047 4.805114 4.196152 3.778989 2.402336 15 H 3.983003 5.759373 5.084979 4.478923 3.377036 16 C 3.650318 3.851663 3.804696 2.849373 2.726488 17 H 4.421488 4.236504 4.465239 2.932580 3.800857 18 C 3.985683 3.021846 3.488516 2.928789 2.543438 19 H 5.007998 3.883670 4.557031 3.930636 3.271142 20 H 4.319444 2.269797 3.334900 2.388841 3.316113 21 C 3.388607 3.021846 2.928791 3.488517 1.506188 22 H 3.466966 2.269796 2.388841 3.334899 2.159679 23 H 4.308471 3.883668 3.930639 4.557030 2.117319 11 12 13 14 15 11 H 0.000000 12 C 2.150814 0.000000 13 H 2.511257 1.085428 0.000000 14 C 3.400805 1.426957 2.173862 0.000000 15 H 4.289114 2.173862 2.486074 1.085428 0.000000 16 C 3.800856 2.402336 3.377036 1.371363 2.150842 17 H 4.863125 3.400805 4.289114 2.150815 2.511257 18 C 3.510698 2.911750 3.993435 2.505972 3.481011 19 H 4.215754 3.493281 4.514399 2.991497 3.835451 20 H 4.168377 3.841493 4.923842 3.382735 4.297697 21 C 2.198361 2.505973 3.481012 2.911751 3.993435 22 H 2.465876 3.382735 4.297697 3.841492 4.923840 23 H 2.585144 2.991501 3.835456 3.493285 4.514403 16 17 18 19 20 16 C 0.000000 17 H 1.089614 0.000000 18 C 1.506188 2.198362 0.000000 19 H 2.117318 2.585144 1.111461 0.000000 20 H 2.159680 2.465876 1.107943 1.769305 0.000000 21 C 2.543438 3.510699 1.540616 2.179103 2.192188 22 H 3.316111 4.168375 2.192188 2.902870 2.322543 23 H 3.271145 4.215756 2.179103 2.280348 2.902867 21 22 23 21 C 0.000000 22 H 1.107944 0.000000 23 H 1.111461 1.769305 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911356 1.0906860 1.0171004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9622784536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000119 0.000000 0.000183 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888080914001E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361267 -0.000000016 0.000798312 2 6 -0.014170099 -0.004023624 -0.011227852 3 6 -0.014169876 0.004023650 -0.011227695 4 1 -0.000100631 0.000000006 0.000057729 5 1 0.001040731 0.000272359 0.001236738 6 1 0.001040721 -0.000272331 0.001236745 7 1 -0.000061258 0.000000007 0.000048530 8 8 -0.000947961 -0.000489046 0.001054045 9 8 -0.000947888 0.000488939 0.001053939 10 6 0.015964653 -0.005023801 0.008028929 11 1 0.000410894 -0.000190138 0.000337983 12 6 -0.000610833 -0.003795568 0.001496160 13 1 -0.000636170 0.000238512 -0.000659650 14 6 -0.000610716 0.003795634 0.001496165 15 1 -0.000636184 -0.000238506 -0.000659677 16 6 0.015964944 0.005023800 0.008029140 17 1 0.000410853 0.000190102 0.000337956 18 6 0.000123314 -0.000017069 -0.000601985 19 1 -0.000336950 -0.000125643 0.000385384 20 1 -0.000076324 0.000038232 -0.000502127 21 6 0.000123307 0.000017089 -0.000602017 22 1 -0.000076318 -0.000038229 -0.000502122 23 1 -0.000336941 0.000125642 0.000385371 ------------------------------------------------------------------- Cartesian Forces: Max 0.015964944 RMS 0.004545931 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 = 0.000016892 at pt 45 Maximum DWI gradient std dev = 0.018694011 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345470 -0.000003 0.380702 2 6 0 -0.650966 0.683867 -1.008943 3 6 0 -0.650965 -0.683861 -1.008947 4 1 0 -3.387212 -0.000003 0.033633 5 1 0 -0.305989 1.433920 -1.692369 6 1 0 -0.305983 -1.433911 -1.692375 7 1 0 -2.200623 -0.000007 1.468413 8 8 0 -1.679428 -1.166128 -0.177095 9 8 0 -1.679430 1.166127 -0.177088 10 6 0 1.162929 -1.368277 0.142619 11 1 0 0.964555 -2.434347 0.036774 12 6 0 2.039161 -0.717216 -0.676996 13 1 0 2.615181 -1.240485 -1.433718 14 6 0 2.039157 0.717222 -0.676994 15 1 0 2.615175 1.240497 -1.433714 16 6 0 1.162921 1.368277 0.142623 17 1 0 0.964543 2.434347 0.036783 18 6 0 0.722439 0.770305 1.451906 19 1 0 1.431294 1.138642 2.225485 20 1 0 -0.271504 1.161611 1.745368 21 6 0 0.722441 -0.770311 1.451903 22 1 0 -0.271502 -1.161621 1.745360 23 1 0 1.431294 -1.138649 2.225483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295677 0.000000 3 C 2.295677 1.367728 0.000000 4 H 1.098037 3.006940 3.006940 0.000000 5 H 3.242413 1.071756 2.251904 3.811713 0.000000 6 H 3.242414 2.251905 1.071756 3.811715 2.867831 7 H 1.097313 3.001068 3.001068 1.861878 3.954280 8 O 1.454165 2.274244 1.407940 2.078649 3.307967 9 O 1.454165 1.407941 2.274245 2.078649 2.062555 10 C 3.773290 2.971128 2.254937 4.752666 3.657487 11 H 4.123176 3.664245 2.601468 4.986373 4.423541 12 C 4.567067 3.051230 2.710735 5.519503 3.340373 13 H 5.425769 3.814614 3.340355 6.302432 3.968952 14 C 4.567065 2.710731 3.051227 5.519501 2.654120 15 H 5.425767 3.340351 3.814611 6.302428 2.938965 16 C 3.773285 2.254929 2.971122 4.752660 2.351425 17 H 4.123170 2.601460 3.664238 4.986366 2.367503 18 C 3.339599 2.819484 3.171221 4.415214 3.374095 19 H 4.354731 3.873519 4.256627 5.414677 4.295919 20 H 2.740984 2.821074 3.337066 3.739923 3.448678 21 C 3.339600 3.171221 2.819487 4.415215 3.975268 22 H 2.740983 3.337065 2.821073 3.739922 4.307668 23 H 4.354731 4.256628 3.873522 5.414677 4.998583 6 7 8 9 10 6 H 0.000000 7 H 3.954279 0.000000 8 O 2.062555 2.083070 0.000000 9 O 3.307968 2.083070 2.332255 0.000000 10 C 2.351428 3.865666 2.867416 3.821573 0.000000 11 H 2.367508 4.241928 2.940198 4.472115 1.089524 12 C 2.654118 4.805511 3.778800 4.198191 1.365076 13 H 2.938965 5.757875 4.475299 5.080806 2.147139 14 C 3.340367 4.805510 4.198189 3.778798 2.406003 15 H 3.968946 5.757873 5.080803 4.475296 3.376322 16 C 3.657479 3.865662 3.821568 2.867410 2.736554 17 H 4.423533 4.241924 4.472108 2.940190 3.809266 18 C 3.975264 3.022903 3.488895 2.929040 2.545937 19 H 4.998578 3.880786 4.556419 3.930613 3.270320 20 H 4.307668 2.268823 3.331139 2.382879 3.320653 21 C 3.374094 3.022904 2.929042 3.488896 1.505263 22 H 3.448674 2.268822 2.382879 3.331137 2.160805 23 H 4.295919 3.880784 3.930615 4.556418 2.112598 11 12 13 14 15 11 H 0.000000 12 C 2.147740 0.000000 13 H 2.512414 1.085467 0.000000 14 C 3.405382 1.434438 2.176478 0.000000 15 H 4.288516 2.176478 2.480983 1.085467 0.000000 16 C 3.809265 2.406003 3.376322 1.365076 2.147139 17 H 4.868694 3.405383 4.288516 2.147740 2.512414 18 C 3.511554 2.911821 3.994068 2.503753 3.482863 19 H 4.215987 3.498300 4.522344 2.995242 3.847296 20 H 4.168699 3.838882 4.920326 3.377051 4.294846 21 C 2.197778 2.503754 3.482864 2.911821 3.994068 22 H 2.463115 3.377051 4.294846 3.838880 4.920324 23 H 2.585948 2.995245 3.847299 3.498304 4.522348 16 17 18 19 20 16 C 0.000000 17 H 1.089524 0.000000 18 C 1.505264 2.197778 0.000000 19 H 2.112598 2.585948 1.112012 0.000000 20 H 2.160805 2.463115 1.107774 1.769339 0.000000 21 C 2.545937 3.511555 1.540616 2.178302 2.192344 22 H 3.320650 4.168697 2.192344 2.901938 2.323232 23 H 3.270323 4.215990 2.178302 2.277291 2.901935 21 22 23 21 C 0.000000 22 H 1.107774 0.000000 23 H 1.112012 1.769339 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852437 1.0862922 1.0133938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6727524993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120596972432E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787323 -0.000000023 0.001011716 2 6 -0.016634811 -0.003581187 -0.013491832 3 6 -0.016634582 0.003581208 -0.013491645 4 1 -0.000140033 0.000000002 0.000076433 5 1 0.000994179 0.000300201 0.001202797 6 1 0.000994167 -0.000300191 0.001202788 7 1 -0.000091638 0.000000006 0.000064585 8 8 -0.001591550 -0.000575777 0.001314567 9 8 -0.001591500 0.000575691 0.001314464 10 6 0.018430087 -0.006096501 0.009779103 11 1 0.000744824 -0.000312127 0.000542697 12 6 -0.000177961 -0.003602008 0.001364373 13 1 -0.000696059 0.000259612 -0.000747673 14 6 -0.000177885 0.003602050 0.001364388 15 1 -0.000696067 -0.000259612 -0.000747690 16 6 0.018430383 0.006096541 0.009779303 17 1 0.000744797 0.000312111 0.000542682 18 6 0.000541561 0.000043696 -0.000436351 19 1 -0.000490306 -0.000167660 0.000583339 20 1 -0.000110769 0.000029082 -0.000687488 21 6 0.000541547 -0.000043688 -0.000436396 22 1 -0.000110765 -0.000029080 -0.000687481 23 1 -0.000490297 0.000167653 0.000583321 ------------------------------------------------------------------- Cartesian Forces: Max 0.018430383 RMS 0.005307338 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 = 0.000011143 at pt 45 Maximum DWI gradient std dev = 0.010330557 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77284 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347089 -0.000003 0.381595 2 6 0 -0.665426 0.680834 -1.020660 3 6 0 -0.665425 -0.680829 -1.020664 4 1 0 -3.388792 -0.000003 0.034482 5 1 0 -0.296384 1.438062 -1.682195 6 1 0 -0.296378 -1.438053 -1.682201 7 1 0 -2.201654 -0.000006 1.469129 8 8 0 -1.680621 -1.166501 -0.176229 9 8 0 -1.680623 1.166499 -0.176221 10 6 0 1.178907 -1.373518 0.151108 11 1 0 0.973576 -2.437947 0.043060 12 6 0 2.039096 -0.720168 -0.675858 13 1 0 2.608418 -1.238053 -1.441422 14 6 0 2.039092 0.720175 -0.675855 15 1 0 2.608412 1.238065 -1.441418 16 6 0 1.178899 1.373518 0.151112 17 1 0 0.973565 2.437947 0.043069 18 6 0 0.723068 0.770358 1.451656 19 1 0 1.425866 1.136935 2.232216 20 1 0 -0.272857 1.161805 1.737884 21 6 0 0.723070 -0.770364 1.451653 22 1 0 -0.272855 -1.161816 1.737876 23 1 0 1.425866 -1.136942 2.232215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293000 0.000000 3 C 2.293000 1.361663 0.000000 4 H 1.098013 2.998930 2.998930 0.000000 5 H 3.245405 1.071081 2.250225 3.818114 0.000000 6 H 3.245405 2.250225 1.071081 3.818116 2.876115 7 H 1.097215 3.003763 3.003763 1.862124 3.953345 8 O 1.454670 2.270755 1.406972 2.079174 3.311766 9 O 1.454669 1.406973 2.270756 2.079174 2.063449 10 C 3.791083 2.999161 2.292254 4.771165 3.666396 11 H 4.133400 3.680302 2.627794 4.997389 4.428629 12 C 4.568967 3.065312 2.726697 5.521339 3.335436 13 H 5.423395 3.818013 3.347475 6.299015 3.956948 14 C 4.568965 2.726693 3.065309 5.521336 2.642447 15 H 5.423392 3.347471 3.818010 6.299012 2.921611 16 C 3.791078 2.292247 2.999155 4.771159 2.354068 17 H 4.133393 2.627785 3.680296 4.997382 2.364122 18 C 3.341309 2.836948 3.185314 4.416925 3.362459 19 H 4.353460 3.893936 4.273055 5.413279 4.287124 20 H 2.737107 2.827544 3.340509 3.736365 3.431298 21 C 3.341310 3.185315 2.836951 4.416926 3.967043 22 H 2.737106 3.340507 2.827544 3.736364 4.296138 23 H 4.353460 4.273056 3.893939 5.413279 4.991933 6 7 8 9 10 6 H 0.000000 7 H 3.953345 0.000000 8 O 2.063449 2.083119 0.000000 9 O 3.311767 2.083119 2.333000 0.000000 10 C 2.354071 3.879679 2.885637 3.838716 0.000000 11 H 2.364127 4.249625 2.951173 4.481617 1.089424 12 C 2.642446 4.806616 3.779568 4.200649 1.360391 13 H 2.921612 5.756810 4.472325 5.077251 2.144296 14 C 3.335431 4.806615 4.200647 3.779566 2.409842 15 H 3.956942 5.756809 5.077248 4.472322 3.376387 16 C 3.666389 3.879675 3.838711 2.885631 2.747036 17 H 4.428621 4.249621 4.481610 2.951165 3.818521 18 C 3.967040 3.024527 3.489863 2.929955 2.548611 19 H 4.991928 3.877349 4.555950 3.930867 3.270225 20 H 4.296137 2.267663 3.326655 2.376052 3.324657 21 C 3.362457 3.024528 2.929957 3.489864 1.504327 22 H 3.431295 2.267662 2.376052 3.326654 2.161079 23 H 4.287125 3.877347 3.930869 4.555949 2.109019 11 12 13 14 15 11 H 0.000000 12 C 2.145446 0.000000 13 H 2.513194 1.085551 0.000000 14 C 3.409677 1.440343 2.178275 0.000000 15 H 4.288290 2.178275 2.476118 1.085551 0.000000 16 C 3.818520 2.409842 3.376387 1.360391 2.144296 17 H 4.875894 3.409678 4.288290 2.145447 2.513194 18 C 3.512850 2.912029 3.994767 2.502147 3.484702 19 H 4.216248 3.504537 4.531514 3.001103 3.860600 20 H 4.169441 3.835766 4.916203 3.371392 4.291327 21 C 2.197207 2.502148 3.484703 2.912029 3.994767 22 H 2.460589 3.371391 4.291326 3.835764 4.916202 23 H 2.586422 3.001106 3.860604 3.504540 4.531518 16 17 18 19 20 16 C 0.000000 17 H 1.089424 0.000000 18 C 1.504327 2.197207 0.000000 19 H 2.109019 2.586422 1.112465 0.000000 20 H 2.161079 2.460590 1.107711 1.769362 0.000000 21 C 2.548611 3.512850 1.540722 2.177382 2.192505 22 H 3.324654 4.169439 2.192505 2.900738 2.323621 23 H 3.270228 4.216251 2.177382 2.273877 2.900735 21 22 23 21 C 0.000000 22 H 1.107711 0.000000 23 H 1.112465 1.769362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786922 1.0814370 1.0093688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3351405001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155399858943E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002082735 -0.000000018 0.001133322 2 6 -0.017428037 -0.002740327 -0.014423256 3 6 -0.017427828 0.002740342 -0.014423065 4 1 -0.000170819 -0.000000001 0.000093954 5 1 0.000772837 0.000268765 0.001000662 6 1 0.000772826 -0.000268763 0.001000654 7 1 -0.000115659 0.000000004 0.000074935 8 8 -0.002177582 -0.000567974 0.001400684 9 8 -0.002177567 0.000567901 0.001400601 10 6 0.019085947 -0.006443101 0.010521232 11 1 0.001074650 -0.000410243 0.000728288 12 6 0.000275871 -0.002986540 0.001090715 13 1 -0.000676267 0.000252721 -0.000740651 14 6 0.000275940 0.002986565 0.001090717 15 1 -0.000676274 -0.000252725 -0.000740661 16 6 0.019086231 0.006443162 0.010521436 17 1 0.001074630 0.000410239 0.000728277 18 6 0.001005656 0.000106215 -0.000141109 19 1 -0.000617008 -0.000185995 0.000739824 20 1 -0.000131726 0.000010385 -0.000827607 21 6 0.001005638 -0.000106217 -0.000141157 22 1 -0.000131721 -0.000010382 -0.000827600 23 1 -0.000617001 0.000185987 0.000739805 ------------------------------------------------------------------- Cartesian Forces: Max 0.019086231 RMS 0.005551116 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 = 0.000006719 at pt 34 Maximum DWI gradient std dev = 0.007207830 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03047 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348888 -0.000003 0.382549 2 6 0 -0.679876 0.678635 -1.032608 3 6 0 -0.679875 -0.678629 -1.032612 4 1 0 -3.390607 -0.000003 0.035491 5 1 0 -0.289591 1.441421 -1.674309 6 1 0 -0.289585 -1.441412 -1.674315 7 1 0 -2.202867 -0.000006 1.469907 8 8 0 -1.682128 -1.166838 -0.175368 9 8 0 -1.682130 1.166837 -0.175360 10 6 0 1.194702 -1.378771 0.159818 11 1 0 0.985534 -2.442269 0.050936 12 6 0 2.039403 -0.722475 -0.675000 13 1 0 2.602165 -1.235778 -1.448629 14 6 0 2.039399 0.722482 -0.674998 15 1 0 2.602159 1.235790 -1.448625 16 6 0 1.194695 1.378771 0.159822 17 1 0 0.985523 2.442268 0.050945 18 6 0 0.724065 0.770455 1.451668 19 1 0 1.419455 1.135197 2.240172 20 1 0 -0.274351 1.161809 1.729334 21 6 0 0.724067 -0.770461 1.451665 22 1 0 -0.274349 -1.161819 1.729326 23 1 0 1.419455 -1.135204 2.240170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291030 0.000000 3 C 2.291030 1.357264 0.000000 4 H 1.098011 2.991562 2.991562 0.000000 5 H 3.247934 1.070489 2.249158 3.823273 0.000000 6 H 3.247934 2.249158 1.070489 3.823275 2.882833 7 H 1.097118 3.007097 3.007097 1.862331 3.952775 8 O 1.455110 2.268290 1.406317 2.079632 3.314966 9 O 1.455110 1.406317 2.268290 2.079632 2.064318 10 C 3.808890 3.028009 2.329405 4.789730 3.677041 11 H 4.146444 3.699689 2.656706 5.011538 4.436830 12 C 4.571375 3.079848 2.743042 5.523746 3.332458 13 H 5.421557 3.822283 3.354888 6.296274 3.947225 14 C 4.571373 2.743039 3.079846 5.523743 2.634329 15 H 5.421554 3.354884 3.822279 6.296271 2.907823 16 C 3.808885 2.329398 3.028003 4.789725 2.360310 17 H 4.146438 2.656697 3.699682 5.011530 2.367300 18 C 3.343600 2.855015 3.200397 4.419241 3.354017 19 H 4.351994 3.914936 4.290486 5.411653 4.282263 20 H 2.732643 2.833060 3.343652 3.732286 3.415143 21 C 3.343601 3.200398 2.855017 4.419242 3.961268 22 H 2.732643 3.343651 2.833059 3.732286 4.285070 23 H 4.351993 4.290487 3.914940 5.411653 4.988285 6 7 8 9 10 6 H 0.000000 7 H 3.952775 0.000000 8 O 2.064318 2.083170 0.000000 9 O 3.314967 2.083170 2.333676 0.000000 10 C 2.360313 3.893687 2.904034 3.855986 0.000000 11 H 2.367306 4.259580 2.965528 4.493694 1.089327 12 C 2.634329 4.808268 3.781122 4.203444 1.356895 13 H 2.907824 5.756155 4.470024 5.074343 2.142079 14 C 3.332452 4.808266 4.203442 3.781119 2.413647 15 H 3.947219 5.756153 5.074340 4.470021 3.376974 16 C 3.677033 3.893684 3.855981 2.904028 2.757541 17 H 4.436823 4.259576 4.493688 2.965520 3.828309 18 C 3.961264 3.026694 3.491435 2.931572 2.551382 19 H 4.988280 3.873398 4.555657 3.931364 3.270844 20 H 4.285069 2.266339 3.321494 2.368486 3.328069 21 C 3.354015 3.026694 2.931574 3.491435 1.503465 22 H 3.415139 2.266338 2.368486 3.321493 2.160680 23 H 4.282263 3.873396 3.931366 4.555657 2.106586 11 12 13 14 15 11 H 0.000000 12 C 2.143668 0.000000 13 H 2.513526 1.085672 0.000000 14 C 3.413687 1.444956 2.179448 0.000000 15 H 4.288389 2.179448 2.471569 1.085672 0.000000 16 C 3.828309 2.413647 3.376974 1.356895 2.142079 17 H 4.884537 3.413687 4.288389 2.143668 2.513526 18 C 3.514542 2.912331 3.995492 2.501023 3.486471 19 H 4.216551 3.511910 4.541760 3.008801 3.875066 20 H 4.170576 3.832076 4.911438 3.365600 4.287098 21 C 2.196667 2.501023 3.486471 2.912331 3.995493 22 H 2.458424 3.365599 4.287098 3.832074 4.911437 23 H 2.586397 3.008804 3.875069 3.511913 4.541764 16 17 18 19 20 16 C 0.000000 17 H 1.089327 0.000000 18 C 1.503465 2.196667 0.000000 19 H 2.106586 2.586397 1.112808 0.000000 20 H 2.160680 2.458424 1.107742 1.769363 0.000000 21 C 2.551382 3.514543 1.540916 2.176428 2.192626 22 H 3.328067 4.170574 2.192626 2.899348 2.323629 23 H 3.270847 4.216553 2.176428 2.270401 2.899346 21 22 23 21 C 0.000000 22 H 1.107742 0.000000 23 H 1.112808 1.769363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716910 1.0761840 1.0050969 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9582655099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190756696463E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002273577 -0.000000021 0.001184044 2 6 -0.017259778 -0.001950948 -0.014474541 3 6 -0.017259594 0.001950961 -0.014474368 4 1 -0.000194244 -0.000000002 0.000111096 5 1 0.000490160 0.000214981 0.000732748 6 1 0.000490148 -0.000214979 0.000732741 7 1 -0.000130916 0.000000003 0.000080059 8 8 -0.002651364 -0.000487851 0.001335259 9 8 -0.002651364 0.000487786 0.001335173 10 6 0.018773128 -0.006274176 0.010586917 11 1 0.001358164 -0.000475204 0.000878359 12 6 0.000616015 -0.002323414 0.000824951 13 1 -0.000613340 0.000230461 -0.000680173 14 6 0.000616072 0.002323427 0.000824960 15 1 -0.000613343 -0.000230464 -0.000680181 16 6 0.018773383 0.006274249 0.010587100 17 1 0.001358154 0.000475201 0.000878355 18 6 0.001434401 0.000152122 0.000189259 19 1 -0.000709619 -0.000180644 0.000842091 20 1 -0.000138627 -0.000012408 -0.000922566 21 6 0.001434378 -0.000152125 0.000189205 22 1 -0.000138623 0.000012411 -0.000922560 23 1 -0.000709612 0.000180634 0.000842072 ------------------------------------------------------------------- Cartesian Forces: Max 0.018773383 RMS 0.005497612 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232524 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28811 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350860 -0.000003 0.383549 2 6 0 -0.694267 0.677048 -1.044647 3 6 0 -0.694266 -0.677043 -1.044651 4 1 0 -3.392665 -0.000003 0.036694 5 1 0 -0.285611 1.444056 -1.668793 6 1 0 -0.285605 -1.444046 -1.668799 7 1 0 -2.204217 -0.000006 1.470728 8 8 0 -1.683935 -1.167118 -0.174567 9 8 0 -1.683937 1.167116 -0.174559 10 6 0 1.210342 -1.383877 0.168623 11 1 0 1.000327 -2.447178 0.060323 12 6 0 2.039976 -0.724271 -0.674353 13 1 0 2.596497 -1.233694 -1.455231 14 6 0 2.039973 0.724277 -0.674350 15 1 0 2.596490 1.233705 -1.455227 16 6 0 1.210335 1.383877 0.168627 17 1 0 1.000316 2.447177 0.060331 18 6 0 0.725424 0.770582 1.451951 19 1 0 1.412161 1.133575 2.249124 20 1 0 -0.275918 1.161599 1.719825 21 6 0 0.725426 -0.770589 1.451948 22 1 0 -0.275915 -1.161610 1.719817 23 1 0 1.412161 -1.133583 2.249122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289638 0.000000 3 C 2.289638 1.354091 0.000000 4 H 1.098029 2.984803 2.984803 0.000000 5 H 3.250026 1.069981 2.248469 3.827241 0.000000 6 H 3.250026 2.248469 1.069981 3.827243 2.888102 7 H 1.097024 3.010891 3.010891 1.862488 3.952589 8 O 1.455486 2.266590 1.405939 2.080035 3.317567 9 O 1.455485 1.405939 2.266590 2.080035 2.065126 10 C 3.826677 3.057282 2.366259 4.808345 3.689333 11 H 4.162162 3.722015 2.688120 5.028678 4.448053 12 C 4.574184 3.094657 2.759608 5.526640 3.331502 13 H 5.420280 3.827354 3.362671 6.294274 3.939859 14 C 4.574182 2.759605 3.094654 5.526637 2.629703 15 H 5.420277 3.362667 3.827350 6.294271 2.897648 16 C 3.826672 2.366252 3.057277 4.808340 2.370145 17 H 4.162155 2.688112 3.722008 5.028671 2.376916 18 C 3.346461 2.873547 3.216234 4.422150 3.348851 19 H 4.350367 3.936291 4.308634 5.409825 4.281227 20 H 2.727698 2.837624 3.346334 3.727783 3.400383 21 C 3.346462 3.216235 2.873549 4.422151 3.958014 22 H 2.727698 3.346333 2.837623 3.727782 4.274607 23 H 4.350367 4.308636 3.936294 5.409824 4.987656 6 7 8 9 10 6 H 0.000000 7 H 3.952588 0.000000 8 O 2.065126 2.083228 0.000000 9 O 3.317567 2.083228 2.334234 0.000000 10 C 2.370148 3.907658 2.922602 3.873266 0.000000 11 H 2.376922 4.271650 2.983118 4.508166 1.089240 12 C 2.629702 4.810313 3.783307 4.206503 1.354246 13 H 2.897649 5.755873 4.468403 5.072092 2.140300 14 C 3.331497 4.810311 4.206501 3.783305 2.417273 15 H 3.939853 5.755871 5.072089 4.468400 3.377875 16 C 3.689326 3.907654 3.873261 2.922596 2.767754 17 H 4.448045 4.271646 4.508160 2.983109 3.838335 18 C 3.958010 3.029349 3.493601 2.933904 2.554167 19 H 4.987651 3.868992 4.555576 3.932072 3.272122 20 H 4.274606 2.264888 3.315743 2.360347 3.330862 21 C 3.348850 3.029349 2.933906 3.493602 1.502727 22 H 3.400380 2.264887 2.360347 3.315743 2.159760 23 H 4.281227 3.868990 3.932074 4.555576 2.105197 11 12 13 14 15 11 H 0.000000 12 C 2.142201 0.000000 13 H 2.513405 1.085817 0.000000 14 C 3.417416 1.448548 2.180171 0.000000 15 H 4.288768 2.180171 2.467399 1.085817 0.000000 16 C 3.838335 2.417273 3.377875 1.354246 2.140300 17 H 4.894355 3.417417 4.288768 2.142202 2.513405 18 C 3.516558 2.912696 3.996216 2.500268 3.488131 19 H 4.216900 3.520292 4.552896 3.018008 3.890358 20 H 4.172052 3.827787 4.906034 3.359564 4.282159 21 C 2.196166 2.500269 3.488132 2.912697 3.996217 22 H 2.456705 3.359564 4.282158 3.827786 4.906033 23 H 2.585726 3.018011 3.890361 3.520296 4.552900 16 17 18 19 20 16 C 0.000000 17 H 1.089240 0.000000 18 C 1.502727 2.196166 0.000000 19 H 2.105196 2.585727 1.113040 0.000000 20 H 2.159761 2.456705 1.107852 1.769337 0.000000 21 C 2.554168 3.516558 1.541171 2.175531 2.192669 22 H 3.330860 4.172050 2.192669 2.897869 2.323209 23 H 3.272124 4.216903 2.175531 2.267158 2.897866 21 22 23 21 C 0.000000 22 H 1.107852 0.000000 23 H 1.113040 1.769337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644351 1.0705949 1.0006385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5509989701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225303632487E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002383345 -0.000000019 0.001182551 2 6 -0.016564238 -0.001343433 -0.013964718 3 6 -0.016564079 0.001343448 -0.013964567 4 1 -0.000211288 -0.000000003 0.000127633 5 1 0.000213063 0.000159530 0.000461260 6 1 0.000213052 -0.000159529 0.000461253 7 1 -0.000136677 0.000000003 0.000080673 8 8 -0.003004739 -0.000362890 0.001152950 9 8 -0.003004748 0.000362828 0.001152863 10 6 0.017954148 -0.005785794 0.010242296 11 1 0.001575311 -0.000506554 0.000987419 12 6 0.000830316 -0.001751517 0.000606299 13 1 -0.000530087 0.000200754 -0.000594647 14 6 0.000830368 0.001751522 0.000606310 15 1 -0.000530090 -0.000200757 -0.000594655 16 6 0.017954376 0.005785867 0.010242465 17 1 0.001575306 0.000506554 0.000987418 18 6 0.001790716 0.000175773 0.000498181 19 1 -0.000766471 -0.000157531 0.000891455 20 1 -0.000132561 -0.000034939 -0.000976005 21 6 0.001790689 -0.000175776 0.000498128 22 1 -0.000132557 0.000034943 -0.000975998 23 1 -0.000766464 0.000157520 0.000891436 ------------------------------------------------------------------- Cartesian Forces: Max 0.017954376 RMS 0.005276850 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003938870 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54576 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352996 -0.000003 0.384580 2 6 0 -0.708576 0.675899 -1.056657 3 6 0 -0.708575 -0.675894 -1.056661 4 1 0 -3.394970 -0.000003 0.038125 5 1 0 -0.284287 1.446055 -1.665577 6 1 0 -0.284282 -1.446046 -1.665583 7 1 0 -2.205645 -0.000006 1.471573 8 8 0 -1.686028 -1.167319 -0.173877 9 8 0 -1.686030 1.167318 -0.173869 10 6 0 1.225850 -1.388721 0.177446 11 1 0 1.017744 -2.452517 0.071100 12 6 0 2.040741 -0.725670 -0.673866 13 1 0 2.591463 -1.231821 -1.461172 14 6 0 2.040737 0.725677 -0.673863 15 1 0 2.591456 1.231833 -1.461169 16 6 0 1.225843 1.388721 0.177450 17 1 0 1.017733 2.452517 0.071109 18 6 0 0.727130 0.770725 1.452498 19 1 0 1.404125 1.132188 2.258824 20 1 0 -0.277473 1.161174 1.709491 21 6 0 0.727132 -0.770732 1.452495 22 1 0 -0.277471 -1.161185 1.709483 23 1 0 1.404125 -1.132196 2.258821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288695 0.000000 3 C 2.288695 1.351793 0.000000 4 H 1.098062 2.978607 2.978607 0.000000 5 H 3.251735 1.069554 2.247992 3.830147 0.000000 6 H 3.251736 2.247992 1.069554 3.830149 2.892101 7 H 1.096935 3.014964 3.014964 1.862597 3.952774 8 O 1.455798 2.265429 1.405781 2.080398 3.319605 9 O 1.455798 1.405782 2.265429 2.080398 2.065858 10 C 3.844422 3.086693 2.402736 4.826999 3.703134 11 H 4.180309 3.746867 2.721840 5.048560 4.462085 12 C 4.577316 3.109610 2.776283 5.529961 3.332513 13 H 5.419580 3.833182 3.370895 6.293063 3.934811 14 C 4.577314 2.776281 3.109607 5.529959 2.628342 15 H 5.419577 3.370891 3.833178 6.293059 2.890947 16 C 3.844418 2.402730 3.086687 4.826995 2.383386 17 H 4.180303 2.721832 3.746860 5.048553 2.392551 18 C 3.349873 2.892422 3.232620 4.425627 3.346853 19 H 4.348633 3.957792 4.327251 5.407834 4.283710 20 H 2.722411 2.841288 3.348472 3.722981 3.387077 21 C 3.349874 3.232622 2.892423 4.425628 3.957207 22 H 2.722410 3.348471 2.841287 3.722980 4.264830 23 H 4.348632 4.327252 3.957795 5.407834 4.989892 6 7 8 9 10 6 H 0.000000 7 H 3.952773 0.000000 8 O 2.065858 2.083297 0.000000 9 O 3.319605 2.083297 2.334637 0.000000 10 C 2.383388 3.921537 2.941340 3.890476 0.000000 11 H 2.392557 4.285601 3.003687 4.524778 1.089165 12 C 2.628341 4.812618 3.786007 4.209777 1.352188 13 H 2.890948 5.755919 4.467462 5.070499 2.138828 14 C 3.332507 4.812616 4.209775 3.786005 2.420629 15 H 3.934805 5.755917 5.070496 4.467459 3.378940 16 C 3.703127 3.921534 3.890471 2.941335 2.777441 17 H 4.462077 4.285596 4.524771 3.003678 3.848341 18 C 3.957203 3.032418 3.496347 2.936954 2.556890 19 H 4.989887 3.864203 4.555745 3.932974 3.273972 20 H 4.264829 2.263359 3.309530 2.351833 3.333033 21 C 3.346852 3.032418 2.936955 3.496348 1.502126 22 H 3.387073 2.263359 2.351833 3.309529 2.158445 23 H 4.283710 3.864202 3.932976 4.555744 2.104688 11 12 13 14 15 11 H 0.000000 12 C 2.140910 0.000000 13 H 2.512877 1.085972 0.000000 14 C 3.420878 1.451348 2.180585 0.000000 15 H 4.289388 2.180585 2.463653 1.085972 0.000000 16 C 3.848340 2.420629 3.378940 1.352188 2.138828 17 H 4.905034 3.420878 4.289389 2.140910 2.512877 18 C 3.518808 2.913108 3.996924 2.499801 3.489669 19 H 4.217290 3.529530 4.564721 3.028395 3.906152 20 H 4.173809 3.822916 4.900033 3.353227 4.276544 21 C 2.195702 2.499802 3.489669 2.913108 3.996925 22 H 2.455488 3.353227 4.276543 3.822915 4.900031 23 H 2.584311 3.028398 3.906155 3.529533 4.564725 16 17 18 19 20 16 C 0.000000 17 H 1.089165 0.000000 18 C 1.502126 2.195702 0.000000 19 H 2.104688 2.584311 1.113166 0.000000 20 H 2.158445 2.455487 1.108026 1.769287 0.000000 21 C 2.556890 3.518808 1.541457 2.174762 2.192610 22 H 3.333031 4.173807 2.192610 2.896394 2.322359 23 H 3.273975 4.217292 2.174762 2.264383 2.896391 21 22 23 21 C 0.000000 22 H 1.108026 0.000000 23 H 1.113166 1.769287 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570883 1.0647247 0.9960396 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1211873068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258295209676E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002431105 -0.000000018 0.001143726 2 6 -0.015595285 -0.000913179 -0.013117534 3 6 -0.015595151 0.000913195 -0.013117403 4 1 -0.000222977 -0.000000003 0.000143140 5 1 -0.000025481 0.000111864 0.000220248 6 1 -0.000025492 -0.000111863 0.000220240 7 1 -0.000133504 0.000000003 0.000077721 8 8 -0.003254285 -0.000221155 0.000891902 9 8 -0.003254305 0.000221098 0.000891815 10 6 0.016882516 -0.005131904 0.009674950 11 1 0.001720882 -0.000507860 0.001056333 12 6 0.000948087 -0.001299731 0.000433040 13 1 -0.000441046 0.000168590 -0.000502428 14 6 0.000948132 0.001299731 0.000433054 15 1 -0.000441048 -0.000168593 -0.000502433 16 6 0.016882718 0.005131972 0.009675100 17 1 0.001720881 0.000507862 0.001056334 18 6 0.002063876 0.000178830 0.000757929 19 1 -0.000789923 -0.000124849 0.000896513 20 1 -0.000115711 -0.000054239 -0.000993313 21 6 0.002063848 -0.000178831 0.000757876 22 1 -0.000115708 0.000054242 -0.000993307 23 1 -0.000789917 0.000124837 0.000896495 ------------------------------------------------------------------- Cartesian Forces: Max 0.016882718 RMS 0.004966933 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089913 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80343 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355291 -0.000003 0.385628 2 6 0 -0.722793 0.675059 -1.068539 3 6 0 -0.722791 -0.675053 -1.068543 4 1 0 -3.397524 -0.000003 0.039813 5 1 0 -0.285372 1.447527 -1.664482 6 1 0 -0.285367 -1.447518 -1.664488 7 1 0 -2.207084 -0.000006 1.472420 8 8 0 -1.688401 -1.167435 -0.173345 9 8 0 -1.688403 1.167433 -0.173338 10 6 0 1.241249 -1.393224 0.186242 11 1 0 1.037503 -2.458121 0.083126 12 6 0 2.041646 -0.726765 -0.673508 13 1 0 2.587083 -1.230173 -1.466446 14 6 0 2.041643 0.726772 -0.673506 15 1 0 2.587077 1.230185 -1.466442 16 6 0 1.241242 1.393224 0.186247 17 1 0 1.037492 2.458121 0.083135 18 6 0 0.729165 0.770870 1.453294 19 1 0 1.395509 1.131107 2.269035 20 1 0 -0.278929 1.160549 1.698485 21 6 0 0.729167 -0.770877 1.453291 22 1 0 -0.278927 -1.160560 1.698478 23 1 0 1.395509 -1.131115 2.269033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288091 0.000000 3 C 2.288091 1.350112 0.000000 4 H 1.098107 2.972934 2.972935 0.000000 5 H 3.253130 1.069201 2.247627 3.832160 0.000000 6 H 3.253130 2.247627 1.069201 3.832161 2.895045 7 H 1.096852 3.019157 3.019157 1.862662 3.953288 8 O 1.456053 2.264631 1.405781 2.080729 3.321145 9 O 1.456053 1.405781 2.264631 2.080729 2.066509 10 C 3.862112 3.116043 2.438792 4.845690 3.718281 11 H 4.200584 3.773830 2.757591 5.070867 4.478641 12 C 4.580721 3.124625 2.792999 5.533677 3.335355 13 H 5.419461 3.839729 3.379608 6.292667 3.931958 14 C 4.580719 2.792996 3.124622 5.533675 2.629928 15 H 5.419458 3.379605 3.839725 6.292663 2.887459 16 C 3.862108 2.438786 3.116038 4.845686 2.399728 17 H 4.200577 2.757583 3.773823 5.070859 2.413593 18 C 3.353808 2.911530 3.249390 4.429643 3.347787 19 H 4.346853 3.979269 4.346129 5.405738 4.289294 20 H 2.716938 2.844142 3.350059 3.718025 3.375196 21 C 3.353809 3.249392 2.911531 4.429644 3.958676 22 H 2.716938 3.350059 2.844140 3.718025 4.255779 23 H 4.346853 4.346131 3.979271 5.405738 4.994726 6 7 8 9 10 6 H 0.000000 7 H 3.953287 0.000000 8 O 2.066509 2.083378 0.000000 9 O 3.321145 2.083378 2.334868 0.000000 10 C 2.399731 3.935265 2.960259 3.907572 0.000000 11 H 2.413600 4.301141 3.026913 4.543235 1.089106 12 C 2.629927 4.815070 3.789143 4.213244 1.350546 13 H 2.887461 5.756239 4.467193 5.069559 2.137577 14 C 3.335349 4.815068 4.213242 3.789141 2.423670 15 H 3.931952 5.756237 5.069556 4.467190 3.380073 16 C 3.718275 3.935262 3.907568 2.960253 2.786447 17 H 4.478633 4.301137 4.543229 3.026905 3.858108 18 C 3.958673 3.035816 3.499659 2.940720 2.559483 19 H 4.994722 3.859105 4.556206 3.934084 3.276288 20 H 4.255778 2.261808 3.303009 2.343157 3.334603 21 C 3.347786 3.035817 2.940721 3.499659 1.501651 22 H 3.375193 2.261808 2.343157 3.303009 2.156832 23 H 4.289294 3.859103 3.934086 4.556206 2.104878 11 12 13 14 15 11 H 0.000000 12 C 2.139717 0.000000 13 H 2.512016 1.086127 0.000000 14 C 3.424081 1.453537 2.180801 0.000000 15 H 4.290215 2.180801 2.460359 1.086127 0.000000 16 C 3.858108 2.423670 3.380073 1.350546 2.137577 17 H 4.916242 3.424081 4.290215 2.139718 2.512017 18 C 3.521196 2.913555 3.997614 2.499564 3.491084 19 H 4.217691 3.539455 4.577042 3.039658 3.922173 20 H 4.175782 3.817509 4.893503 3.346574 4.270317 21 C 2.195271 2.499564 3.491084 2.913556 3.997614 22 H 2.454794 3.346573 4.270316 3.817508 4.893502 23 H 2.582111 3.039660 3.922175 3.539458 4.577045 16 17 18 19 20 16 C 0.000000 17 H 1.089106 0.000000 18 C 1.501651 2.195271 0.000000 19 H 2.104878 2.582112 1.113201 0.000000 20 H 2.156832 2.454794 1.108253 1.769219 0.000000 21 C 2.559483 3.521196 1.541747 2.174164 2.192439 22 H 3.334601 4.175780 2.192439 2.894997 2.321109 23 H 3.276291 4.217693 2.174164 2.262221 2.894995 21 22 23 21 C 0.000000 22 H 1.108253 0.000000 23 H 1.113201 1.769219 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497772 1.0586174 0.9913312 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6751517160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289340947172E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002431710 -0.000000016 0.001079024 2 6 -0.014498912 -0.000619638 -0.012087976 3 6 -0.014498808 0.000619654 -0.012087869 4 1 -0.000230212 -0.000000003 0.000157284 5 1 -0.000213673 0.000074958 0.000024706 6 1 -0.000213683 -0.000074957 0.000024699 7 1 -0.000122797 0.000000002 0.000072055 8 8 -0.003424780 -0.000085948 0.000587174 9 8 -0.003424808 0.000085897 0.000587087 10 6 0.015701698 -0.004419503 0.009003920 11 1 0.001798740 -0.000484786 0.001089005 12 6 0.001002396 -0.000957298 0.000296142 13 1 -0.000355463 0.000137107 -0.000414496 14 6 0.001002434 0.000957295 0.000296158 15 1 -0.000355464 -0.000137111 -0.000414499 16 6 0.015701874 0.004419564 0.009004051 17 1 0.001798742 0.000484790 0.001089008 18 6 0.002257645 0.000166596 0.000959541 19 1 -0.000784637 -0.000090134 0.000868395 20 1 -0.000090785 -0.000068666 -0.000980641 21 6 0.002257617 -0.000166596 0.000959489 22 1 -0.000090782 0.000068671 -0.000980636 23 1 -0.000784632 0.000090122 0.000868378 ------------------------------------------------------------------- Cartesian Forces: Max 0.015701874 RMS 0.004615569 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566862 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06111 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357738 -0.000003 0.386679 2 6 0 -0.736911 0.674436 -1.080218 3 6 0 -0.736910 -0.674431 -1.080222 4 1 0 -3.400331 -0.000003 0.041787 5 1 0 -0.288577 1.448580 -1.665264 6 1 0 -0.288572 -1.448570 -1.665270 7 1 0 -2.208465 -0.000006 1.473248 8 8 0 -1.691057 -1.167463 -0.173014 9 8 0 -1.691059 1.167462 -0.173006 10 6 0 1.256558 -1.397340 0.194995 11 1 0 1.059287 -2.463825 0.096242 12 6 0 2.042663 -0.727625 -0.673258 13 1 0 2.583347 -1.228755 -1.471083 14 6 0 2.042660 0.727631 -0.673256 15 1 0 2.583340 1.228767 -1.471079 16 6 0 1.256551 1.397340 0.195000 17 1 0 1.059276 2.463825 0.096251 18 6 0 0.731515 0.771007 1.454322 19 1 0 1.386485 1.130357 2.279555 20 1 0 -0.280199 1.159753 1.686968 21 6 0 0.731517 -0.771013 1.454319 22 1 0 -0.280197 -1.159763 1.686961 23 1 0 1.386485 -1.130365 2.279552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287736 0.000000 3 C 2.287736 1.348867 0.000000 4 H 1.098158 2.967754 2.967754 0.000000 5 H 3.254272 1.068915 2.247320 3.833461 0.000000 6 H 3.254272 2.247320 1.068915 3.833462 2.897149 7 H 1.096774 3.023332 3.023332 1.862693 3.954064 8 O 1.456257 2.264069 1.405882 2.081038 3.322264 9 O 1.456257 1.405882 2.264069 2.081038 2.067078 10 C 3.879746 3.145210 2.474408 4.864426 3.734604 11 H 4.222657 3.802509 2.795054 5.095251 4.497394 12 C 4.584368 3.139654 2.809711 5.537771 3.339853 13 H 5.419910 3.846950 3.388828 6.293091 3.931129 14 C 4.584366 2.809709 3.139651 5.537769 2.634105 15 H 5.419908 3.388824 3.846946 6.293088 2.886856 16 C 3.879742 2.474402 3.145205 4.864421 2.418807 17 H 4.222651 2.795046 3.802502 5.095243 2.439337 18 C 3.358244 2.930785 3.266417 4.434170 3.351344 19 H 4.345100 4.000594 4.365107 5.403602 4.297521 20 H 2.711448 2.846303 3.351143 3.713068 3.364662 21 C 3.358245 3.266418 2.930786 4.434171 3.962194 22 H 2.711448 3.351142 2.846302 3.713068 4.247461 23 H 4.345099 4.365109 4.000596 5.403602 5.001835 6 7 8 9 10 6 H 0.000000 7 H 3.954064 0.000000 8 O 2.067078 2.083469 0.000000 9 O 3.322265 2.083469 2.334925 0.000000 10 C 2.418809 3.948779 2.979380 3.924548 0.000000 11 H 2.439343 4.317957 3.052449 4.563238 1.089063 12 C 2.634105 4.817573 3.792673 4.216905 1.349201 13 H 2.886857 5.756767 4.467580 5.069260 2.136494 14 C 3.339848 4.817572 4.216902 3.792671 2.426380 15 H 3.931122 5.756765 5.069257 4.467577 3.381212 16 C 3.734597 3.948777 3.924544 2.979375 2.794681 17 H 4.497386 4.317953 4.563232 3.052441 3.867462 18 C 3.962191 3.039457 3.503533 2.945206 2.561895 19 H 5.001831 3.853766 4.557009 3.935442 3.278951 20 H 4.247460 2.260294 3.296360 2.334543 3.335616 21 C 3.351343 3.039458 2.945208 3.503533 1.501283 22 H 3.364659 2.260293 2.334542 3.296359 2.154999 23 H 4.297521 3.853765 3.935444 4.557008 2.105596 11 12 13 14 15 11 H 0.000000 12 C 2.138586 0.000000 13 H 2.510909 1.086276 0.000000 14 C 3.427031 1.455256 2.180898 0.000000 15 H 4.291208 2.180898 2.457521 1.086276 0.000000 16 C 3.867462 2.426380 3.381212 1.349201 2.136494 17 H 4.927650 3.427031 4.291208 2.138586 2.510909 18 C 3.523628 2.914036 3.998290 2.499514 3.492389 19 H 4.218063 3.549897 4.589681 3.051531 3.938198 20 H 4.177912 3.811634 4.886528 3.339620 4.263554 21 C 2.194862 2.499515 3.492389 2.914036 3.998291 22 H 2.454625 3.339619 4.263553 3.811633 4.886526 23 H 2.579150 3.051533 3.938200 3.549900 4.589684 16 17 18 19 20 16 C 0.000000 17 H 1.089063 0.000000 18 C 1.501283 2.194862 0.000000 19 H 2.105595 2.579151 1.113160 0.000000 20 H 2.154999 2.454624 1.108518 1.769140 0.000000 21 C 2.561895 3.523628 1.542020 2.173753 2.192157 22 H 3.335614 4.177910 2.192157 2.893725 2.319516 23 H 3.278953 4.218065 2.173753 2.260721 2.893723 21 22 23 21 C 0.000000 22 H 1.108518 0.000000 23 H 1.113160 1.769140 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425936 1.0523064 0.9865312 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2176445900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318257744310E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002396832 -0.000000015 0.000997353 2 6 -0.013358973 -0.000422316 -0.010981002 3 6 -0.013358895 0.000422333 -0.010980918 4 1 -0.000233791 -0.000000004 0.000169869 5 1 -0.000351508 0.000048413 -0.000122460 6 1 -0.000351516 -0.000048412 -0.000122466 7 1 -0.000106399 0.000000002 0.000064452 8 8 -0.003539700 0.000027124 0.000267245 9 8 -0.003539734 -0.000027170 0.000267161 10 6 0.014494470 -0.003716753 0.008299002 11 1 0.001817649 -0.000443756 0.001090597 12 6 0.001019132 -0.000703344 0.000189022 13 1 -0.000278878 0.000108289 -0.000336505 14 6 0.001019166 0.000703339 0.000189041 15 1 -0.000278878 -0.000108292 -0.000336507 16 6 0.014494620 0.003716806 0.008299114 17 1 0.001817653 0.000443760 0.001090602 18 6 0.002383076 0.000145145 0.001104727 19 1 -0.000756263 -0.000058719 0.000817884 20 1 -0.000060595 -0.000077682 -0.000944382 21 6 0.002383049 -0.000145144 0.001104679 22 1 -0.000060593 0.000077687 -0.000944378 23 1 -0.000756259 0.000058708 0.000817870 ------------------------------------------------------------------- Cartesian Forces: Max 0.014494620 RMS 0.004251826 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305639 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31880 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360334 -0.000003 0.387723 2 6 0 -0.750932 0.673968 -1.091640 3 6 0 -0.750930 -0.673962 -1.091644 4 1 0 -3.403395 -0.000003 0.044076 5 1 0 -0.293609 1.449312 -1.667650 6 1 0 -0.293604 -1.449302 -1.667656 7 1 0 -2.209719 -0.000006 1.474036 8 8 0 -1.694009 -1.167413 -0.172917 9 8 0 -1.694011 1.167411 -0.172909 10 6 0 1.271800 -1.401048 0.203700 11 1 0 1.082768 -2.469477 0.110282 12 6 0 2.043779 -0.728302 -0.673100 13 1 0 2.580215 -1.227559 -1.475142 14 6 0 2.043775 0.728309 -0.673098 15 1 0 2.580209 1.227571 -1.475138 16 6 0 1.271794 1.401049 0.203705 17 1 0 1.082757 2.469477 0.110290 18 6 0 0.734166 0.771126 1.455564 19 1 0 1.377224 1.129923 2.290216 20 1 0 -0.281198 1.158822 1.675099 21 6 0 0.734168 -0.771133 1.455561 22 1 0 -0.281195 -1.158832 1.675091 23 1 0 1.377224 -1.129932 2.290213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287559 0.000000 3 C 2.287559 1.347930 0.000000 4 H 1.098213 2.963048 2.963048 0.000000 5 H 3.255215 1.068686 2.247047 3.834226 0.000000 6 H 3.255215 2.247047 1.068686 3.834227 2.898614 7 H 1.096704 3.027374 3.027374 1.862700 3.955021 8 O 1.456418 2.263654 1.406041 2.081330 3.323040 9 O 1.456417 1.406041 2.263654 2.081330 2.067569 10 C 3.897331 3.174121 2.509583 4.883223 3.751934 11 H 4.246202 3.832534 2.833893 5.121362 4.518004 12 C 4.588243 3.154670 2.826399 5.542244 3.345820 13 H 5.420902 3.854791 3.398539 6.294323 3.932119 14 C 4.588241 2.826397 3.154667 5.542242 2.640519 15 H 5.420899 3.398535 3.854787 6.294320 2.888781 16 C 3.897327 2.509578 3.174116 4.883218 2.440242 17 H 4.246195 2.833885 3.832527 5.121355 2.469046 18 C 3.363161 2.950119 3.283605 4.439184 3.357190 19 H 4.343449 4.021678 4.384064 5.401500 4.307946 20 H 2.706107 2.847907 3.351807 3.708265 3.355370 21 C 3.363162 3.283606 2.950120 4.439185 3.967511 22 H 2.706107 3.351807 2.847906 3.708265 4.239868 23 H 4.343449 4.384066 4.021680 5.401499 5.010874 6 7 8 9 10 6 H 0.000000 7 H 3.955021 0.000000 8 O 2.067569 2.083566 0.000000 9 O 3.323040 2.083566 2.334824 0.000000 10 C 2.440245 3.962026 2.998741 3.941428 0.000000 11 H 2.469053 4.335733 3.079945 4.584502 1.089036 12 C 2.640519 4.820047 3.796585 4.220781 1.348079 13 H 2.888782 5.757430 4.468601 5.069586 2.135546 14 C 3.345815 4.820046 4.220779 3.796583 2.428762 15 H 3.932113 5.757428 5.069582 4.468598 3.382317 16 C 3.751928 3.962023 3.941424 2.998737 2.802097 17 H 4.517996 4.335729 4.584496 3.079937 3.876265 18 C 3.967508 3.043262 3.507979 2.950425 2.564090 19 H 5.010871 3.848253 4.558207 3.937115 3.281841 20 H 4.239867 2.258872 3.289767 2.326209 3.336128 21 C 3.357189 3.043262 2.950427 3.507980 1.500999 22 H 3.355367 2.258872 2.326209 3.289766 2.153011 23 H 4.307946 3.848251 3.937117 4.558206 2.106693 11 12 13 14 15 11 H 0.000000 12 C 2.137503 0.000000 13 H 2.509636 1.086413 0.000000 14 C 3.429731 1.456611 2.180931 0.000000 15 H 4.292324 2.180931 2.455131 1.086412 0.000000 16 C 3.876265 2.428761 3.382317 1.348079 2.135546 17 H 4.938954 3.429731 4.292325 2.137503 2.509636 18 C 3.526020 2.914547 3.998960 2.499623 3.493599 19 H 4.218353 3.560694 4.602481 3.063791 3.954062 20 H 4.180145 3.805363 4.879192 3.332397 4.256332 21 C 2.194464 2.499623 3.493599 2.914547 3.998960 22 H 2.454957 3.332396 4.256332 3.805362 4.879190 23 H 2.575498 3.063793 3.954063 3.560697 4.602485 16 17 18 19 20 16 C 0.000000 17 H 1.089036 0.000000 18 C 1.500999 2.194464 0.000000 19 H 2.106693 2.575498 1.113060 0.000000 20 H 2.153011 2.454957 1.108813 1.769058 0.000000 21 C 2.564090 3.526020 1.542259 2.173519 2.191778 22 H 3.336127 4.180143 2.191778 2.892600 2.317654 23 H 3.281843 4.218355 2.173519 2.259855 2.892598 21 22 23 21 C 0.000000 22 H 1.108813 0.000000 23 H 1.113060 1.769058 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356008 1.0458153 0.9816468 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7520089486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344986213649E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002335901 -0.000000013 0.000905829 2 6 -0.012223947 -0.000289993 -0.009865295 3 6 -0.012223889 0.000290010 -0.009865233 4 1 -0.000234400 -0.000000003 0.000180803 5 1 -0.000444763 0.000030349 -0.000225244 6 1 -0.000444770 -0.000030348 -0.000225250 7 1 -0.000086256 0.000000002 0.000055599 8 8 -0.003617128 0.000110417 -0.000046940 9 8 -0.003617165 -0.000110457 -0.000047023 10 6 0.013307820 -0.003063285 0.007598215 11 1 0.001788444 -0.000391147 0.001066666 12 6 0.001015998 -0.000517303 0.000108528 13 1 -0.000213937 0.000083223 -0.000270675 14 6 0.001016029 0.000517297 0.000108549 15 1 -0.000213937 -0.000083225 -0.000270676 16 6 0.013307946 0.003063330 0.007598310 17 1 0.001788450 0.000391151 0.001066671 18 6 0.002454016 0.000119938 0.001200332 19 1 -0.000710554 -0.000033408 0.000754017 20 1 -0.000027748 -0.000081591 -0.000890739 21 6 0.002453991 -0.000119936 0.001200288 22 1 -0.000027747 0.000081596 -0.000890736 23 1 -0.000710551 0.000033398 0.000754005 ------------------------------------------------------------------- Cartesian Forces: Max 0.013307946 RMS 0.003893003 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253053 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57649 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363076 -0.000003 0.388749 2 6 0 -0.764852 0.673611 -1.102764 3 6 0 -0.764850 -0.673605 -1.102768 4 1 0 -3.406724 -0.000003 0.046711 5 1 0 -0.300191 1.449807 -1.671371 6 1 0 -0.300186 -1.449797 -1.671378 7 1 0 -2.210782 -0.000006 1.474765 8 8 0 -1.697280 -1.167297 -0.173085 9 8 0 -1.697282 1.167296 -0.173077 10 6 0 1.286996 -1.404344 0.212358 11 1 0 1.107628 -2.474943 0.125076 12 6 0 2.044991 -0.728838 -0.673018 13 1 0 2.577629 -1.226574 -1.478695 14 6 0 2.044988 0.728845 -0.673016 15 1 0 2.577622 1.226586 -1.478691 16 6 0 1.286990 1.404344 0.212363 17 1 0 1.107617 2.474943 0.125085 18 6 0 0.737114 0.771224 1.457004 19 1 0 1.367892 1.129767 2.300891 20 1 0 -0.281846 1.157797 1.663027 21 6 0 0.737115 -0.771231 1.457001 22 1 0 -0.281844 -1.157807 1.663019 23 1 0 1.367893 -1.129776 2.300888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287506 0.000000 3 C 2.287507 1.347216 0.000000 4 H 1.098268 2.958807 2.958807 0.000000 5 H 3.256000 1.068505 2.246797 3.834619 0.000000 6 H 3.256000 2.246797 1.068505 3.834620 2.899603 7 H 1.096642 3.031193 3.031192 1.862690 3.956070 8 O 1.456543 2.263331 1.406225 2.081607 3.323545 9 O 1.456543 1.406225 2.263331 2.081607 2.067984 10 C 3.914884 3.202737 2.544329 4.902105 3.770116 11 H 4.270906 3.863569 2.873777 5.148869 4.540136 12 C 4.592342 3.169663 2.843052 5.547109 3.353070 13 H 5.422396 3.863185 3.408704 6.296334 3.934715 14 C 4.592340 2.843050 3.169660 5.547107 2.648842 15 H 5.422394 3.408700 3.863181 6.296331 2.892881 16 C 3.914880 2.544325 3.202732 4.902100 2.463669 17 H 4.270899 2.873769 3.863562 5.148861 2.502015 18 C 3.368551 2.969485 3.300888 4.444672 3.364997 19 H 4.341980 4.042468 4.402913 5.399507 4.320162 20 H 2.701074 2.849093 3.352156 3.703760 3.347210 21 C 3.368552 3.300889 2.969486 4.444673 3.974383 22 H 2.701074 3.352155 2.849092 3.703760 4.232983 23 H 4.341980 4.402914 4.042470 5.399506 5.021513 6 7 8 9 10 6 H 0.000000 7 H 3.956069 0.000000 8 O 2.067984 2.083665 0.000000 9 O 3.323545 2.083665 2.334593 0.000000 10 C 2.463671 3.974958 3.018387 3.958258 0.000000 11 H 2.502021 4.354172 3.109074 4.606769 1.089024 12 C 2.648841 4.822424 3.800891 4.224911 1.347128 13 H 2.892883 5.758148 4.470232 5.070513 2.134712 14 C 3.353065 4.822423 4.224909 3.800889 2.430830 15 H 3.934709 5.758146 5.070510 4.470229 3.383364 16 C 3.770110 3.974955 3.958254 3.018383 2.808688 17 H 4.540129 4.354168 4.606763 3.109067 3.884412 18 C 3.974380 3.047163 3.513022 2.956403 2.566050 19 H 5.021510 3.842627 4.559862 3.939190 3.284849 20 H 4.232982 2.257597 3.283416 2.318367 3.336206 21 C 3.364996 3.047163 2.956404 3.513023 1.500779 22 H 3.347207 2.257597 2.318367 3.283415 2.150920 23 H 4.320162 3.842626 3.939192 4.559861 2.108053 11 12 13 14 15 11 H 0.000000 12 C 2.136466 0.000000 13 H 2.508268 1.086535 0.000000 14 C 3.432179 1.457683 2.180938 0.000000 15 H 4.293515 2.180938 2.453160 1.086535 0.000000 16 C 3.884412 2.430829 3.383364 1.347128 2.134712 17 H 4.949886 3.432179 4.293515 2.136466 2.508268 18 C 3.528302 2.915086 3.999628 2.499863 3.494730 19 H 4.218512 3.571696 4.615309 3.076251 3.969643 20 H 4.182431 3.798772 4.871574 3.324944 4.248728 21 C 2.194069 2.499863 3.494730 2.915086 3.999628 22 H 2.455758 3.324943 4.248727 3.798771 4.871573 23 H 2.571259 3.076253 3.969645 3.571699 4.615312 16 17 18 19 20 16 C 0.000000 17 H 1.089024 0.000000 18 C 1.500779 2.194069 0.000000 19 H 2.108053 2.571260 1.112915 0.000000 20 H 2.150920 2.455758 1.109127 1.768981 0.000000 21 C 2.566050 3.528302 1.542455 2.173436 2.191319 22 H 3.336205 4.182429 2.191319 2.891627 2.315604 23 H 3.284851 4.218514 2.173436 2.259543 2.891625 21 22 23 21 C 0.000000 22 H 1.109127 0.000000 23 H 1.112915 1.768981 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288396 1.0391592 0.9766773 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2804150510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369542334847E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002256683 -0.000000012 0.000810191 2 6 -0.011122189 -0.000200752 -0.008783842 3 6 -0.011122151 0.000200766 -0.008783799 4 1 -0.000232609 -0.000000003 0.000190045 5 1 -0.000501317 0.000018546 -0.000290848 6 1 -0.000501323 -0.000018546 -0.000290853 7 1 -0.000064180 0.000000002 0.000046075 8 8 -0.003668957 0.000162811 -0.000341253 9 8 -0.003668999 -0.000162845 -0.000341333 10 6 0.012166858 -0.002479381 0.006920550 11 1 0.001722189 -0.000332698 0.001022696 12 6 0.001004304 -0.000381970 0.000053183 13 1 -0.000161166 0.000062349 -0.000216941 14 6 0.001004332 0.000381963 0.000053205 15 1 -0.000161165 -0.000062351 -0.000216941 16 6 0.012166965 0.002479418 0.006920631 17 1 0.001722196 0.000332703 0.001022701 18 6 0.002484256 0.000095072 0.001254932 19 1 -0.000652816 -0.000014901 0.000683697 20 1 0.000005518 -0.000081264 -0.000825339 21 6 0.002484232 -0.000095069 0.001254893 22 1 0.000005519 0.000081269 -0.000825338 23 1 -0.000652814 0.000014891 0.000683686 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166965 RMS 0.003548959 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352891 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83419 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365965 -0.000003 0.389746 2 6 0 -0.778671 0.673335 -1.113565 3 6 0 -0.778670 -0.673329 -1.113568 4 1 0 -3.410327 -0.000003 0.049724 5 1 0 -0.308078 1.450129 -1.676179 6 1 0 -0.308073 -1.450120 -1.676186 7 1 0 -2.211597 -0.000006 1.475415 8 8 0 -1.700899 -1.167133 -0.173543 9 8 0 -1.700901 1.167131 -0.173536 10 6 0 1.302164 -1.407235 0.220972 11 1 0 1.133566 -2.480114 0.140457 12 6 0 2.046307 -0.729264 -0.672992 13 1 0 2.575520 -1.225779 -1.481818 14 6 0 2.046304 0.729271 -0.672989 15 1 0 2.575514 1.225790 -1.481815 16 6 0 1.302158 1.407235 0.220977 17 1 0 1.133555 2.480113 0.140466 18 6 0 0.740360 0.771299 1.458628 19 1 0 1.358646 1.129837 2.311482 20 1 0 -0.282075 1.156716 1.650890 21 6 0 0.740362 -0.771305 1.458625 22 1 0 -0.282073 -1.156726 1.650883 23 1 0 1.358646 -1.129846 2.311479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287537 0.000000 3 C 2.287537 1.346664 0.000000 4 H 1.098320 2.955036 2.955036 0.000000 5 H 3.256659 1.068365 2.246567 3.834785 0.000000 6 H 3.256660 2.246567 1.068365 3.834786 2.900249 7 H 1.096589 3.034712 3.034712 1.862672 3.957123 8 O 1.456640 2.263065 1.406413 2.081870 3.323843 9 O 1.456640 1.406413 2.263066 2.081871 2.068328 10 C 3.932424 3.231042 2.578659 4.921098 3.789009 11 H 4.296488 3.895312 2.914394 5.177465 4.563476 12 C 4.596670 3.184633 2.859673 5.552387 3.361438 13 H 5.424348 3.872059 3.419268 6.299088 3.938705 14 C 4.596668 2.859671 3.184630 5.552385 2.658785 15 H 5.424345 3.419265 3.872055 6.299085 2.898828 16 C 3.932420 2.578655 3.231037 4.921094 2.488755 17 H 4.296482 2.914387 3.895305 5.177458 2.537591 18 C 3.374414 2.988851 3.318222 4.450632 3.374470 19 H 4.340776 4.062938 4.421594 5.397703 4.333820 20 H 2.696494 2.849996 3.352298 3.699688 3.340084 21 C 3.374415 3.318223 2.988851 4.450633 3.982586 22 H 2.696494 3.352298 2.849995 3.699688 4.226785 23 H 4.340775 4.421596 4.062939 5.397702 5.033454 6 7 8 9 10 6 H 0.000000 7 H 3.957123 0.000000 8 O 2.068328 2.083761 0.000000 9 O 3.323843 2.083761 2.334264 0.000000 10 C 2.488757 3.987536 3.038368 3.975098 0.000000 11 H 2.537597 4.373003 3.139539 4.629815 1.089025 12 C 2.658785 4.824647 3.805619 4.229343 1.346315 13 H 2.898830 5.758840 4.472447 5.072021 2.133976 14 C 3.361433 4.824645 4.229341 3.805617 2.432605 15 H 3.938699 5.758838 5.072018 4.472444 3.384335 16 C 3.789004 3.987533 3.975094 3.038364 2.814470 17 H 4.563469 4.372999 4.629810 3.139532 3.891836 18 C 3.982583 3.051106 3.518700 2.963174 2.567767 19 H 5.033451 3.836950 4.562043 3.941768 3.287880 20 H 4.226784 2.256513 3.277483 2.311214 3.335915 21 C 3.374469 3.051106 2.963176 3.518700 1.500604 22 H 3.340081 2.256514 2.311213 3.277482 2.148769 23 H 4.333820 3.836949 3.941769 4.562043 2.109587 11 12 13 14 15 11 H 0.000000 12 C 2.135479 0.000000 13 H 2.506864 1.086643 0.000000 14 C 3.434375 1.458534 2.180938 0.000000 15 H 4.294730 2.180938 2.451569 1.086643 0.000000 16 C 3.891836 2.432605 3.384335 1.346315 2.133976 17 H 4.960227 3.434375 4.294730 2.135479 2.506864 18 C 3.530420 2.915645 4.000294 2.500209 3.495791 19 H 4.218501 3.582767 4.628049 3.088753 3.984856 20 H 4.184732 3.791927 4.863743 3.317299 4.240805 21 C 2.193673 2.500210 3.495791 2.915646 4.000294 22 H 2.456985 3.317299 4.240804 3.791926 4.863741 23 H 2.566558 3.088755 3.984858 3.582770 4.628052 16 17 18 19 20 16 C 0.000000 17 H 1.089025 0.000000 18 C 1.500604 2.193673 0.000000 19 H 2.109586 2.566559 1.112738 0.000000 20 H 2.148769 2.456984 1.109453 1.768917 0.000000 21 C 2.567767 3.530420 1.542604 2.173472 2.190801 22 H 3.335913 4.184730 2.190801 2.890799 2.313442 23 H 3.287882 4.218503 2.173472 2.259682 2.890797 21 22 23 21 C 0.000000 22 H 1.109453 0.000000 23 H 1.112738 1.768917 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223349 1.0323470 0.9716157 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8041141278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391988964393E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002165540 -0.000000011 0.000714943 2 6 -0.010070405 -0.000140007 -0.007762167 3 6 -0.010070380 0.000140019 -0.007762137 4 1 -0.000228882 -0.000000003 0.000197574 5 1 -0.000529136 0.000011026 -0.000327226 6 1 -0.000529142 -0.000011025 -0.000327231 7 1 -0.000041712 0.000000002 0.000036346 8 8 -0.003701826 0.000187556 -0.000606808 9 8 -0.003701870 -0.000187583 -0.000606883 10 6 0.011083412 -0.001972870 0.006274399 11 1 0.001629100 -0.000273140 0.000963817 12 6 0.000990892 -0.000283907 0.000021761 13 1 -0.000119611 0.000045620 -0.000173967 14 6 0.000990917 0.000283900 0.000021784 15 1 -0.000119610 -0.000045621 -0.000173966 16 6 0.011083503 0.001972900 0.006274467 17 1 0.001629108 0.000273145 0.000963822 18 6 0.002485772 0.000073127 0.001276914 19 1 -0.000587606 -0.000002539 0.000611812 20 1 0.000037435 -0.000077861 -0.000752968 21 6 0.002485750 -0.000073123 0.001276879 22 1 0.000037436 0.000077866 -0.000752967 23 1 -0.000587604 0.000002530 0.000611803 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083503 RMS 0.003224926 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550825 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09190 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369003 -0.000003 0.390708 2 6 0 -0.792387 0.673118 -1.124021 3 6 0 -0.792385 -0.673113 -1.124025 4 1 0 -3.414215 -0.000003 0.053147 5 1 0 -0.317055 1.450329 -1.681855 6 1 0 -0.317050 -1.450319 -1.681861 7 1 0 -2.212114 -0.000006 1.475970 8 8 0 -1.704903 -1.166938 -0.174316 9 8 0 -1.704905 1.166936 -0.174309 10 6 0 1.317317 -1.409739 0.229539 11 1 0 1.160306 -2.484904 0.156261 12 6 0 2.047741 -0.729602 -0.672999 13 1 0 2.573821 -1.225150 -1.484583 14 6 0 2.047737 0.729609 -0.672997 15 1 0 2.573815 1.225162 -1.484580 16 6 0 1.317310 1.409739 0.229544 17 1 0 1.160294 2.484904 0.156270 18 6 0 0.743918 0.771351 1.460425 19 1 0 1.349631 1.130080 2.321917 20 1 0 -0.281821 1.155611 1.638815 21 6 0 0.743920 -0.771357 1.460422 22 1 0 -0.281819 -1.155621 1.638808 23 1 0 1.349632 -1.130089 2.321914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287622 0.000000 3 C 2.287622 1.346231 0.000000 4 H 1.098369 2.951745 2.951745 0.000000 5 H 3.257218 1.068258 2.246356 3.834853 0.000000 6 H 3.257218 2.246356 1.068258 3.834853 2.900648 7 H 1.096544 3.037874 3.037873 1.862652 3.958103 8 O 1.456715 2.262837 1.406591 2.082120 3.323985 9 O 1.456715 1.406591 2.262837 2.082120 2.068607 10 C 3.949973 3.259029 2.612584 4.940229 3.808488 11 H 4.322698 3.927497 2.955456 5.206880 4.587735 12 C 4.601241 3.199589 2.876270 5.558108 3.370778 13 H 5.426713 3.881338 3.430174 6.302553 3.943890 14 C 4.601239 2.876268 3.199586 5.558106 2.670107 15 H 5.426710 3.430170 3.881333 6.302550 2.906328 16 C 3.949969 2.612579 3.259024 4.940225 2.515202 17 H 4.322692 2.955448 3.927490 5.206874 2.575191 18 C 3.380763 3.008196 3.335578 4.457072 3.385350 19 H 4.339919 4.083080 4.440074 5.396169 4.348631 20 H 2.692498 2.850744 3.352341 3.696171 3.333909 21 C 3.380764 3.335580 3.008197 4.457073 3.991924 22 H 2.692498 3.352341 2.850743 3.696171 4.221257 23 H 4.339919 4.440075 4.083081 5.396168 5.046440 6 7 8 9 10 6 H 0.000000 7 H 3.958102 0.000000 8 O 2.068607 2.083851 0.000000 9 O 3.323986 2.083851 2.333874 0.000000 10 C 2.515204 3.999727 3.058735 3.992013 0.000000 11 H 2.575197 4.391988 3.171078 4.653455 1.089037 12 C 2.670107 4.826670 3.810811 4.234135 1.345615 13 H 2.906330 5.759429 4.475228 5.074090 2.133329 14 C 3.370774 4.826669 4.234133 3.810809 2.434111 15 H 3.943884 5.759428 5.074087 4.475225 3.385217 16 C 3.808482 3.999725 3.992009 3.058731 2.819478 17 H 4.587728 4.391984 4.653449 3.171070 3.898495 18 C 3.991921 3.055055 3.525062 2.970787 2.569245 19 H 5.046437 3.831286 4.564827 3.944958 3.290862 20 H 4.221257 2.255660 3.272130 2.304932 3.335314 21 C 3.385349 3.055055 2.970788 3.525063 1.500462 22 H 3.333906 2.255660 2.304932 3.272130 2.146590 23 H 4.348631 3.831284 3.944959 4.564827 2.111227 11 12 13 14 15 11 H 0.000000 12 C 2.134548 0.000000 13 H 2.505469 1.086737 0.000000 14 C 3.436320 1.459212 2.180945 0.000000 15 H 4.295923 2.180945 2.450312 1.086737 0.000000 16 C 3.898495 2.434111 3.385217 1.345615 2.133329 17 H 4.969807 3.436320 4.295923 2.134548 2.505469 18 C 3.532339 2.916216 4.000954 2.500635 3.496787 19 H 4.218296 3.593786 4.640603 3.101167 3.999635 20 H 4.187009 3.784888 4.855753 3.309501 4.232622 21 C 2.193275 2.500635 3.496787 2.916216 4.000955 22 H 2.458589 3.309500 4.232622 3.784886 4.855751 23 H 2.561527 3.101169 3.999637 3.593789 4.640606 16 17 18 19 20 16 C 0.000000 17 H 1.089037 0.000000 18 C 1.500462 2.193275 0.000000 19 H 2.111227 2.561527 1.112539 0.000000 20 H 2.146590 2.458589 1.109784 1.768875 0.000000 21 C 2.569245 3.532339 1.542708 2.173597 2.190246 22 H 3.335313 4.187007 2.190246 2.890104 2.311232 23 H 3.290864 4.218298 2.173597 2.260169 2.890102 21 22 23 21 C 0.000000 22 H 1.109784 0.000000 23 H 1.112539 1.768875 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161007 1.0253831 0.9664510 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3236794562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412418450296E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002067562 -0.000000010 0.000623438 2 6 -0.009078389 -0.000098251 -0.006814335 3 6 -0.009078373 0.000098261 -0.006814315 4 1 -0.000223589 -0.000000003 0.000203358 5 1 -0.000535308 0.000006279 -0.000341699 6 1 -0.000535313 -0.000006278 -0.000341703 7 1 -0.000020084 0.000000002 0.000026762 8 8 -0.003718533 0.000190234 -0.000838400 9 8 -0.003718578 -0.000190255 -0.000838470 10 6 0.010061695 -0.001543954 0.005662689 11 1 0.001517992 -0.000216059 0.000894618 12 6 0.000979699 -0.000213068 0.000012374 13 1 -0.000087456 0.000032667 -0.000139827 14 6 0.000979722 0.000213061 0.000012396 15 1 -0.000087454 -0.000032668 -0.000139826 16 6 0.010061772 0.001543980 0.005662747 17 1 0.001518000 0.000216063 0.000894623 18 6 0.002467790 0.000055312 0.001273623 19 1 -0.000518622 0.000004977 0.000541625 20 1 0.000066720 -0.000072573 -0.000677443 21 6 0.002467771 -0.000055309 0.001273592 22 1 0.000066720 0.000072578 -0.000677443 23 1 -0.000518621 -0.000004984 0.000541617 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061772 RMS 0.002923318 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804648 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34960 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372197 -0.000003 0.391629 2 6 0 -0.805996 0.672947 -1.134120 3 6 0 -0.805994 -0.672942 -1.134123 4 1 0 -3.418401 -0.000003 0.057012 5 1 0 -0.326939 1.450438 -1.688209 6 1 0 -0.326934 -1.450429 -1.688216 7 1 0 -2.212292 -0.000006 1.476415 8 8 0 -1.709329 -1.166728 -0.175422 9 8 0 -1.709331 1.166727 -0.175415 10 6 0 1.332458 -1.411879 0.238053 11 1 0 1.187593 -2.489254 0.172329 12 6 0 2.049312 -0.729872 -0.673013 13 1 0 2.572474 -1.224664 -1.487048 14 6 0 2.049309 0.729879 -0.673011 15 1 0 2.572468 1.224676 -1.487044 16 6 0 1.332452 1.411879 0.238059 17 1 0 1.187582 2.489254 0.172338 18 6 0 0.747804 0.771383 1.462387 19 1 0 1.340987 1.130452 2.332142 20 1 0 -0.281031 1.154505 1.626916 21 6 0 0.747806 -0.771389 1.462384 22 1 0 -0.281029 -1.154515 1.626908 23 1 0 1.340987 -1.130461 2.332138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287741 0.000000 3 C 2.287741 1.345889 0.000000 4 H 1.098413 2.948952 2.948952 0.000000 5 H 3.257697 1.068178 2.246163 3.834933 0.000000 6 H 3.257697 2.246163 1.068178 3.834934 2.900867 7 H 1.096508 3.040629 3.040629 1.862634 3.958938 8 O 1.456774 2.262635 1.406751 2.082355 3.324017 9 O 1.456774 1.406751 2.262635 2.082355 2.068827 10 C 3.967549 3.286691 2.646105 4.959519 3.828438 11 H 4.349318 3.959889 2.996698 5.236874 4.612655 12 C 4.606074 3.214546 2.892860 5.564309 3.380968 13 H 5.429457 3.890957 3.441366 6.306703 3.950093 14 C 4.606072 2.892858 3.214543 5.564307 2.682608 15 H 5.429454 3.441363 3.890953 6.306699 2.915132 16 C 3.967546 2.646101 3.286687 4.959515 2.542748 17 H 4.349312 2.996690 3.959882 5.236867 2.614296 18 C 3.387620 3.027512 3.352943 4.464009 3.397417 19 H 4.339499 4.102903 4.458334 5.394990 4.364354 20 H 2.689200 2.851456 3.352385 3.693315 3.328624 21 C 3.387620 3.352945 3.027513 4.464010 4.002228 22 H 2.689200 3.352384 2.851455 3.693315 4.216384 23 H 4.339499 4.458336 4.102904 5.394989 5.060258 6 7 8 9 10 6 H 0.000000 7 H 3.958938 0.000000 8 O 2.068827 2.083933 0.000000 9 O 3.324017 2.083933 2.333455 0.000000 10 C 2.542750 4.011505 3.079533 4.009069 0.000000 11 H 2.614302 4.410920 3.203460 4.677530 1.089057 12 C 2.682608 4.828459 3.816520 4.239350 1.345011 13 H 2.915134 5.759851 4.478566 5.076710 2.132760 14 C 3.380963 4.828458 4.239348 3.816518 2.435372 15 H 3.950087 5.759850 5.076707 4.478564 3.386002 16 C 3.828433 4.011503 4.009066 3.079529 2.823757 17 H 4.612648 4.410916 4.677525 3.203453 3.904375 18 C 4.002225 3.058988 3.532166 2.979296 2.570495 19 H 5.060255 3.825702 4.568297 3.948872 3.293739 20 H 4.216383 2.255064 3.267503 2.299692 3.334458 21 C 3.397416 3.058988 2.979297 3.532166 1.500343 22 H 3.328621 2.255064 2.299692 3.267503 2.144410 23 H 4.364354 3.825700 3.948873 4.568296 2.112927 11 12 13 14 15 11 H 0.000000 12 C 2.133680 0.000000 13 H 2.504120 1.086817 0.000000 14 C 3.438019 1.459751 2.180962 0.000000 15 H 4.297054 2.180962 2.449340 1.086817 0.000000 16 C 3.904375 2.435372 3.386001 1.345011 2.132760 17 H 4.978509 3.438019 4.297054 2.133680 2.504120 18 C 3.534037 2.916783 4.001599 2.501112 3.497716 19 H 4.217889 3.604647 4.652885 3.113377 4.013926 20 H 4.189232 3.777704 4.847650 3.301584 4.224231 21 C 2.192878 2.501112 3.497716 2.916783 4.001599 22 H 2.460524 3.301583 4.224231 3.777703 4.847648 23 H 2.556291 3.113379 4.013928 3.604650 4.652888 16 17 18 19 20 16 C 0.000000 17 H 1.089057 0.000000 18 C 1.500343 2.192878 0.000000 19 H 2.112926 2.556292 1.112326 0.000000 20 H 2.144410 2.460524 1.110115 1.768860 0.000000 21 C 2.570495 3.534037 1.542772 2.173785 2.189668 22 H 3.334456 4.189230 2.189668 2.889526 2.309020 23 H 3.293741 4.217891 2.173785 2.260912 2.889524 21 22 23 21 C 0.000000 22 H 1.110115 0.000000 23 H 1.112326 1.768860 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101445 1.0182690 0.9611696 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8392060388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430941460825E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001966685 -0.000000008 0.000537944 2 6 -0.008151732 -0.000069263 -0.005947017 3 6 -0.008151724 0.000069270 -0.005947005 4 1 -0.000216997 -0.000000003 0.000207359 5 1 -0.000525697 0.000003275 -0.000340358 6 1 -0.000525702 -0.000003274 -0.000340362 7 1 -0.000000234 0.000000002 0.000017560 8 8 -0.003719357 0.000177210 -0.001033296 9 8 -0.003719402 -0.000177227 -0.001033360 10 6 0.009101992 -0.001188355 0.005085930 11 1 0.001396082 -0.000163937 0.000819034 12 6 0.000972871 -0.000161968 0.000022239 13 1 -0.000062550 0.000022956 -0.000112523 14 6 0.000972892 0.000161962 0.000022260 15 1 -0.000062548 -0.000022957 -0.000112520 16 6 0.009102057 0.001188375 0.005085978 17 1 0.001396090 0.000163940 0.000819038 18 6 0.002436581 0.000041823 0.001251104 19 1 -0.000448756 0.000009036 0.000475102 20 1 0.000092504 -0.000066404 -0.000601640 21 6 0.002436565 -0.000041820 0.001251076 22 1 0.000092504 0.000066408 -0.000601640 23 1 -0.000448756 -0.000009042 0.000475096 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102057 RMS 0.002644877 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085416 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60730 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375555 -0.000003 0.392506 2 6 0 -0.819493 0.672811 -1.143850 3 6 0 -0.819491 -0.672805 -1.143853 4 1 0 -3.422898 -0.000003 0.061349 5 1 0 -0.337570 1.450483 -1.695079 6 1 0 -0.337566 -1.450473 -1.695086 7 1 0 -2.212098 -0.000006 1.476736 8 8 0 -1.714216 -1.166520 -0.176878 9 8 0 -1.714218 1.166519 -0.176871 10 6 0 1.347583 -1.413682 0.246502 11 1 0 1.215192 -2.493129 0.188507 12 6 0 2.051048 -0.730087 -0.673002 13 1 0 2.571441 -1.224295 -1.489254 14 6 0 2.051045 0.730094 -0.673000 15 1 0 2.571435 1.224306 -1.489251 16 6 0 1.347577 1.413682 0.246507 17 1 0 1.215181 2.493129 0.188516 18 6 0 0.752043 0.771398 1.464508 19 1 0 1.332846 1.130914 2.342113 20 1 0 -0.279658 1.153412 1.615298 21 6 0 0.752045 -0.771404 1.464504 22 1 0 -0.279656 -1.153421 1.615291 23 1 0 1.332846 -1.130923 2.342110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287880 0.000000 3 C 2.287880 1.345616 0.000000 4 H 1.098450 2.946676 2.946677 0.000000 5 H 3.258113 1.068119 2.245985 3.835127 0.000000 6 H 3.258113 2.245985 1.068119 3.835127 2.900956 7 H 1.096483 3.042943 3.042943 1.862621 3.959569 8 O 1.456822 2.262455 1.406886 2.082573 3.323973 9 O 1.456822 1.406886 2.262455 2.082573 2.068997 10 C 3.985168 3.314023 2.679216 4.978982 3.848756 11 H 4.376158 3.992279 3.037878 5.267231 4.638000 12 C 4.611198 3.229524 2.909464 5.571031 3.391906 13 H 5.432558 3.900865 3.452806 6.311527 3.957164 14 C 4.611196 2.909462 3.229521 5.571029 2.696125 15 H 5.432555 3.452803 3.900861 6.311523 2.925036 16 C 3.985164 2.679212 3.314018 4.978978 2.571154 17 H 4.376152 3.037871 3.992273 5.267225 2.654445 18 C 3.395014 3.046798 3.370310 4.471471 3.410485 19 H 4.339606 4.122422 4.476374 5.394252 4.380792 20 H 2.686702 2.852244 3.352522 3.691216 3.324185 21 C 3.395014 3.370312 3.046798 4.471471 4.013354 22 H 2.686702 3.352522 2.852243 3.691216 4.212151 23 H 4.339605 4.476375 4.122423 5.394252 5.074726 6 7 8 9 10 6 H 0.000000 7 H 3.959568 0.000000 8 O 2.068997 2.084006 0.000000 9 O 3.323973 2.084006 2.333039 0.000000 10 C 2.571156 4.022846 3.100799 4.026327 0.000000 11 H 2.654451 4.429618 3.236484 4.701911 1.089081 12 C 2.696125 4.829991 3.822804 4.245055 1.344490 13 H 2.925038 5.760055 4.482469 5.079883 2.132263 14 C 3.391901 4.829990 4.245053 3.822802 2.436415 15 H 3.957159 5.760053 5.079880 4.482466 3.386685 16 C 3.848750 4.022843 4.026323 3.100795 2.827365 17 H 4.637993 4.429614 4.701905 3.236477 3.909484 18 C 4.013352 3.062899 3.540072 2.988761 2.571533 19 H 5.074723 3.820273 4.572538 3.953624 3.296479 20 H 4.212151 2.254749 3.263730 2.295649 3.333390 21 C 3.410484 3.062899 2.988762 3.540072 1.500239 22 H 3.324182 2.254750 2.295648 3.263730 2.142248 23 H 4.380792 3.820271 3.953625 4.572538 2.114650 11 12 13 14 15 11 H 0.000000 12 C 2.132879 0.000000 13 H 2.502846 1.086884 0.000000 14 C 3.439478 1.460180 2.180990 0.000000 15 H 4.298092 2.180990 2.448601 1.086884 0.000000 16 C 3.909484 2.436415 3.386685 1.344490 2.132263 17 H 4.986259 3.439478 4.298092 2.132879 2.502846 18 C 3.535509 2.917331 4.002213 2.501610 3.498572 19 H 4.217292 3.615254 4.664816 3.125280 4.027676 20 H 4.191369 3.770422 4.839474 3.293583 4.215684 21 C 2.192490 2.501610 3.498572 2.917331 4.002213 22 H 2.462742 3.293582 4.215683 3.770421 4.839472 23 H 2.550971 3.125282 4.027678 3.615256 4.664818 16 17 18 19 20 16 C 0.000000 17 H 1.089081 0.000000 18 C 1.500239 2.192490 0.000000 19 H 2.114649 2.550972 1.112104 0.000000 20 H 2.142248 2.462742 1.110442 1.768880 0.000000 21 C 2.571533 3.535509 1.542802 2.174015 2.189079 22 H 3.333389 4.191367 2.189079 2.889052 2.306833 23 H 3.296481 4.217294 2.174015 2.261837 2.889050 21 22 23 21 C 0.000000 22 H 1.110442 0.000000 23 H 1.112104 1.768880 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044699 1.0110045 0.9557567 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3504791951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447679371862E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001865823 -0.000000008 0.000459775 2 6 -0.007293239 -0.000048996 -0.005162160 3 6 -0.007293238 0.000049001 -0.005162156 4 1 -0.000209302 -0.000000002 0.000209504 5 1 -0.000504954 0.000001366 -0.000327977 6 1 -0.000504957 -0.000001366 -0.000327980 7 1 0.000017166 0.000000001 0.000008889 8 8 -0.003703221 0.000154513 -0.001190364 9 8 -0.003703261 -0.000154526 -0.001190418 10 6 0.008202907 -0.000899324 0.004543731 11 1 0.001269050 -0.000118281 0.000740312 12 6 0.000971491 -0.000125110 0.000047745 13 1 -0.000042818 0.000015895 -0.000090257 14 6 0.000971511 0.000125105 0.000047765 15 1 -0.000042817 -0.000015895 -0.000090255 16 6 0.008202959 0.000899341 0.004543769 17 1 0.001269056 0.000118283 0.000740316 18 6 0.002395651 0.000032217 0.001214074 19 1 -0.000380154 0.000010835 0.000413413 20 1 0.000114257 -0.000060081 -0.000527591 21 6 0.002395636 -0.000032213 0.001214052 22 1 0.000114256 0.000060085 -0.000527593 23 1 -0.000380155 -0.000010840 0.000413408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202959 RMS 0.002389356 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= -0.0000018078 Current lowest Hessian eigenvalue = 0.0000034148 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370708 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86501 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379087 -0.000003 0.393334 2 6 0 -0.832874 0.672701 -1.153204 3 6 0 -0.832873 -0.672695 -1.153208 4 1 0 -3.427721 -0.000003 0.066187 5 1 0 -0.348812 1.450480 -1.702323 6 1 0 -0.348807 -1.450470 -1.702330 7 1 0 -2.211511 -0.000006 1.476920 8 8 0 -1.719602 -1.166325 -0.178697 9 8 0 -1.719605 1.166324 -0.178690 10 6 0 1.362679 -1.415181 0.254863 11 1 0 1.242882 -2.496514 0.204646 12 6 0 2.052982 -0.730258 -0.672935 13 1 0 2.570706 -1.224020 -1.491227 14 6 0 2.052979 0.730264 -0.672932 15 1 0 2.570700 1.224031 -1.491223 16 6 0 1.362673 1.415181 0.254868 17 1 0 1.242871 2.496514 0.204655 18 6 0 0.756663 0.771400 1.466781 19 1 0 1.325336 1.131439 2.351797 20 1 0 -0.277664 1.152337 1.604066 21 6 0 0.756665 -0.771407 1.466778 22 1 0 -0.277662 -1.152347 1.604058 23 1 0 1.325336 -1.131449 2.351793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288031 0.000000 3 C 2.288031 1.345396 0.000000 4 H 1.098480 2.944940 2.944940 0.000000 5 H 3.258481 1.068076 2.245821 3.835519 0.000000 6 H 3.258481 2.245821 1.068076 3.835520 2.900950 7 H 1.096467 3.044787 3.044787 1.862615 3.959942 8 O 1.456862 2.262293 1.406994 2.082773 3.323879 9 O 1.456862 1.406994 2.262293 2.082773 2.069124 10 C 4.002838 3.341012 2.711899 4.998625 3.869339 11 H 4.403048 4.024480 3.078772 5.297760 4.663558 12 C 4.616648 3.244552 2.926112 5.578322 3.403508 13 H 5.436013 3.911032 3.464472 6.317031 3.964983 14 C 4.616646 2.926111 3.244549 5.578320 2.710526 15 H 5.436011 3.464469 3.911027 6.317028 2.935880 16 C 4.002835 2.711895 3.341007 4.998622 2.600197 17 H 4.403042 3.078765 4.024474 5.297754 2.695219 18 C 3.402981 3.066055 3.387680 4.479486 3.424389 19 H 4.340333 4.141660 4.494199 5.394045 4.397777 20 H 2.685095 2.853217 3.352843 3.689962 3.320566 21 C 3.402982 3.387682 3.066056 4.479487 4.025178 22 H 2.685095 3.352843 2.853216 3.689961 4.208553 23 H 4.340332 4.494201 4.141661 5.394045 5.089694 6 7 8 9 10 6 H 0.000000 7 H 3.959942 0.000000 8 O 2.069124 2.084069 0.000000 9 O 3.323879 2.084069 2.332649 0.000000 10 C 2.600199 4.033730 3.122557 4.043835 0.000000 11 H 2.695225 4.447928 3.269964 4.726484 1.089107 12 C 2.710526 4.831257 3.829728 4.251318 1.344041 13 H 2.935882 5.760009 4.486960 5.083627 2.131831 14 C 3.403504 4.831256 4.251316 3.829727 2.437263 15 H 3.964978 5.760008 5.083623 4.486958 3.387266 16 C 3.869334 4.033728 4.043832 3.122553 2.830362 17 H 4.663551 4.447924 4.726479 3.269958 3.913851 18 C 4.025175 3.066794 3.548840 2.999240 2.572379 19 H 5.089691 3.815084 4.577638 3.959323 3.299061 20 H 4.208553 2.254734 3.260924 2.292947 3.332149 21 C 3.424388 3.066795 2.999241 3.548841 1.500145 22 H 3.320563 2.254734 2.292946 3.260923 2.140123 23 H 4.397777 3.815083 3.959324 4.577638 2.116368 11 12 13 14 15 11 H 0.000000 12 C 2.132151 0.000000 13 H 2.501668 1.086941 0.000000 14 C 3.440712 1.460522 2.181026 0.000000 15 H 4.299015 2.181026 2.448051 1.086941 0.000000 16 C 3.913851 2.437263 3.387266 1.344041 2.131831 17 H 4.993027 3.440712 4.299015 2.132151 2.501668 18 C 3.536758 2.917842 4.002782 2.502099 3.499342 19 H 4.216527 3.625519 4.676320 3.136781 4.040830 20 H 4.193393 3.763085 4.831265 3.285538 4.207034 21 C 2.192117 2.502099 3.499342 2.917842 4.002782 22 H 2.465196 3.285537 4.207033 3.763083 4.831263 23 H 2.545671 3.136782 4.040832 3.625521 4.676323 16 17 18 19 20 16 C 0.000000 17 H 1.089107 0.000000 18 C 1.500145 2.192117 0.000000 19 H 2.116368 2.545672 1.111877 0.000000 20 H 2.140123 2.465196 1.110762 1.768940 0.000000 21 C 2.572380 3.536757 1.542807 2.174274 2.188487 22 H 3.332148 4.193391 2.188487 2.888666 2.304683 23 H 3.299062 4.216529 2.174274 2.262888 2.888665 21 22 23 21 C 0.000000 22 H 1.110762 0.000000 23 H 1.111877 1.768940 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990787 1.0035890 0.9501971 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8570998937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462758808239E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766997 -0.000000007 0.000389440 2 6 -0.006503784 -0.000034744 -0.004458596 3 6 -0.006503783 0.000034748 -0.004458593 4 1 -0.000200639 -0.000000003 0.000209696 5 1 -0.000476675 0.000000160 -0.000308185 6 1 -0.000476678 -0.000000160 -0.000308187 7 1 0.000031645 0.000000001 0.000000830 8 8 -0.003668483 0.000127233 -0.001309580 9 8 -0.003668518 -0.000127243 -0.001309626 10 6 0.007362517 -0.000668877 0.004035603 11 1 0.001141237 -0.000079814 0.000661064 12 6 0.000975994 -0.000098444 0.000084767 13 1 -0.000026500 0.000010915 -0.000071619 14 6 0.000976009 0.000098439 0.000084783 15 1 -0.000026498 -0.000010915 -0.000071617 16 6 0.007362560 0.000668891 0.004035634 17 1 0.001141243 0.000079817 0.000661067 18 6 0.002346355 0.000025738 0.001166148 19 1 -0.000314391 0.000011263 0.000357114 20 1 0.000131718 -0.000054027 -0.000456690 21 6 0.002346342 -0.000025735 0.001166128 22 1 0.000131718 0.000054031 -0.000456690 23 1 -0.000314391 -0.000011268 0.000357110 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362560 RMS 0.002155905 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642940 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12270 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382808 -0.000003 0.394112 2 6 0 -0.846136 0.672612 -1.162178 3 6 0 -0.846134 -0.672606 -1.162182 4 1 0 -3.432881 -0.000003 0.071542 5 1 0 -0.360539 1.450442 -1.709812 6 1 0 -0.360534 -1.450432 -1.709819 7 1 0 -2.210523 -0.000006 1.476954 8 8 0 -1.725523 -1.166153 -0.180886 9 8 0 -1.725525 1.166151 -0.180879 10 6 0 1.377721 -1.416407 0.263110 11 1 0 1.270451 -2.499410 0.220599 12 6 0 2.055152 -0.730394 -0.672775 13 1 0 2.570277 -1.223817 -1.492973 14 6 0 2.055149 0.730400 -0.672772 15 1 0 2.570271 1.223829 -1.492969 16 6 0 1.377715 1.416407 0.263116 17 1 0 1.270441 2.499410 0.220608 18 6 0 0.761690 0.771393 1.469202 19 1 0 1.318581 1.132007 2.361163 20 1 0 -0.275018 1.151281 1.593319 21 6 0 0.761692 -0.771400 1.469198 22 1 0 -0.275016 -1.151290 1.593312 23 1 0 1.318582 -1.132016 2.361159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288190 0.000000 3 C 2.288190 1.345218 0.000000 4 H 1.098502 2.943761 2.943762 0.000000 5 H 3.258812 1.068048 2.245670 3.836183 0.000000 6 H 3.258813 2.245670 1.068048 3.836184 2.900873 7 H 1.096462 3.046143 3.046143 1.862617 3.960015 8 O 1.456898 2.262148 1.407073 2.082954 3.323758 9 O 1.456898 1.407073 2.262148 2.082954 2.069214 10 C 4.020564 3.367638 2.744126 5.018445 3.890088 11 H 4.429835 4.056320 3.119171 5.328282 4.689130 12 C 4.622468 3.259664 2.942842 5.586232 3.415706 13 H 5.439840 3.921447 3.476366 6.323238 3.973457 14 C 4.622466 2.942841 3.259661 5.586230 2.725703 15 H 5.439837 3.476363 3.921442 6.323235 2.947545 16 C 4.020561 2.744122 3.367634 5.018442 2.629663 17 H 4.429830 3.119164 4.056314 5.328276 2.736229 18 C 3.411559 3.085291 3.405057 4.488088 3.438987 19 H 4.341776 4.160646 4.511826 5.394461 4.415164 20 H 2.684461 2.854482 3.353435 3.689629 3.317753 21 C 3.411560 3.405058 3.085292 4.488089 4.037584 22 H 2.684461 3.353435 2.854481 3.689629 4.205585 23 H 4.341775 4.511828 4.160647 5.394460 5.105030 6 7 8 9 10 6 H 0.000000 7 H 3.960015 0.000000 8 O 2.069214 2.084120 0.000000 9 O 3.323758 2.084120 2.332304 0.000000 10 C 2.629665 4.044145 3.144819 4.061634 0.000000 11 H 2.736235 4.465717 3.303729 4.751147 1.089132 12 C 2.725703 4.832265 3.837362 4.258212 1.343654 13 H 2.947547 5.759707 4.492081 5.087972 2.131457 14 C 3.415702 4.832264 4.258209 3.837360 2.437943 15 H 3.973451 5.759706 5.087968 4.492079 3.387747 16 C 3.890083 4.044142 4.061631 3.144815 2.832814 17 H 4.689123 4.465713 4.751141 3.303722 3.917516 18 C 4.037582 3.070695 3.558525 3.010787 2.573056 19 H 5.105028 3.810231 4.583680 3.966072 3.301474 20 H 4.205585 2.255035 3.259182 2.291718 3.330769 21 C 3.438986 3.070695 3.010788 3.558526 1.500058 22 H 3.317751 2.255035 2.291717 3.259182 2.138051 23 H 4.415164 3.810229 3.966072 4.583679 2.118061 11 12 13 14 15 11 H 0.000000 12 C 2.131499 0.000000 13 H 2.500602 1.086989 0.000000 14 C 3.441734 1.460794 2.181066 0.000000 15 H 4.299808 2.181066 2.447646 1.086989 0.000000 16 C 3.917516 2.437943 3.387747 1.343654 2.131457 17 H 4.998819 3.441734 4.299808 2.131499 2.500602 18 C 3.537795 2.918299 4.003290 2.502553 3.500017 19 H 4.215627 3.635361 4.687324 3.147790 4.053330 20 H 4.195280 3.755739 4.823069 3.277497 4.198346 21 C 2.191770 2.502553 3.500017 2.918300 4.003290 22 H 2.467840 3.277497 4.198345 3.755737 4.823067 23 H 2.540488 3.147791 4.053331 3.635363 4.687326 16 17 18 19 20 16 C 0.000000 17 H 1.089132 0.000000 18 C 1.500058 2.191770 0.000000 19 H 2.118061 2.540488 1.111649 0.000000 20 H 2.138051 2.467839 1.111073 1.769043 0.000000 21 C 2.573056 3.537795 1.542793 2.174553 2.187892 22 H 3.330768 4.195278 2.187892 2.888355 2.302571 23 H 3.301476 4.215629 2.174553 2.264023 2.888353 21 22 23 21 C 0.000000 22 H 1.111073 0.000000 23 H 1.111649 1.769043 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939721 0.9960222 0.9444764 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3585868629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476307615264E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001671533 -0.000000006 0.000326819 2 6 -0.005782706 -0.000024689 -0.003832994 3 6 -0.005782708 0.000024692 -0.003832994 4 1 -0.000191112 -0.000000002 0.000207841 5 1 -0.000443624 -0.000000573 -0.000283720 6 1 -0.000443627 0.000000573 -0.000283723 7 1 0.000042916 0.000000001 -0.000006589 8 8 -0.003613545 0.000099240 -0.001391817 9 8 -0.003613578 -0.000099248 -0.001391858 10 6 0.006579054 -0.000488590 0.003561256 11 1 0.001015853 -0.000048664 0.000583308 12 6 0.000986298 -0.000078978 0.000128971 13 1 -0.000012264 0.000007506 -0.000055590 14 6 0.000986314 0.000078975 0.000128986 15 1 -0.000012262 -0.000007506 -0.000055588 16 6 0.006579089 0.000488601 0.003561282 17 1 0.001015858 0.000048666 0.000583311 18 6 0.002288582 0.000021546 0.001110029 19 1 -0.000252604 0.000010911 0.000306397 20 1 0.000144817 -0.000048420 -0.000389866 21 6 0.002288570 -0.000021542 0.001110013 22 1 0.000144817 0.000048423 -0.000389867 23 1 -0.000252605 -0.000010915 0.000306394 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579089 RMS 0.001943312 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885284 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38040 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386732 -0.000003 0.394837 2 6 0 -0.859273 0.672539 -1.170768 3 6 0 -0.859272 -0.672534 -1.170772 4 1 0 -3.438391 -0.000003 0.077425 5 1 0 -0.372639 1.450379 -1.717430 6 1 0 -0.372635 -1.450369 -1.717437 7 1 0 -2.209141 -0.000006 1.476827 8 8 0 -1.732008 -1.166009 -0.183446 9 8 0 -1.732010 1.166007 -0.183440 10 6 0 1.392676 -1.417394 0.271211 11 1 0 1.297693 -2.501834 0.236222 12 6 0 2.057605 -0.730502 -0.672487 13 1 0 2.570187 -1.223669 -1.494484 14 6 0 2.057602 0.730508 -0.672485 15 1 0 2.570181 1.223680 -1.494480 16 6 0 1.392671 1.417394 0.271216 17 1 0 1.297682 2.501835 0.236231 18 6 0 0.767149 0.771380 1.471764 19 1 0 1.312703 1.132600 2.370181 20 1 0 -0.271699 1.150241 1.583161 21 6 0 0.767150 -0.771387 1.471760 22 1 0 -0.271696 -1.150251 1.583153 23 1 0 1.312703 -1.132610 2.370177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288354 0.000000 3 C 2.288354 1.345073 0.000000 4 H 1.098515 2.943152 2.943152 0.000000 5 H 3.259119 1.068029 2.245530 3.837179 0.000000 6 H 3.259119 2.245530 1.068029 3.837180 2.900748 7 H 1.096467 3.047002 3.047002 1.862628 3.959752 8 O 1.456931 2.262019 1.407124 2.083115 3.323624 9 O 1.456931 1.407124 2.262019 2.083115 2.069271 10 C 4.038343 3.393877 2.775860 5.038428 3.910901 11 H 4.456378 4.087637 3.158871 5.358625 4.714526 12 C 4.628709 3.274903 2.959699 5.594816 3.428445 13 H 5.444074 3.932123 3.488513 6.330186 3.982519 14 C 4.628708 2.959698 3.274900 5.594815 2.741568 15 H 5.444071 3.488510 3.932119 6.330183 2.959947 16 C 4.038340 2.775857 3.393873 5.038425 2.659346 17 H 4.456373 3.158865 4.087631 5.358619 2.777108 18 C 3.420785 3.104512 3.422444 4.497308 3.454144 19 H 4.344030 4.179409 4.529275 5.395592 4.432824 20 H 2.684873 2.856146 3.354384 3.690290 3.315746 21 C 3.420785 3.422445 3.104512 4.497308 4.050469 22 H 2.684873 3.354384 2.856144 3.690290 4.203250 23 H 4.344029 4.529276 4.179409 5.395591 5.120619 6 7 8 9 10 6 H 0.000000 7 H 3.959752 0.000000 8 O 2.069271 2.084161 0.000000 9 O 3.323624 2.084161 2.332017 0.000000 10 C 2.659348 4.054083 3.167579 4.079747 0.000000 11 H 2.777114 4.482871 3.337609 4.775801 1.089154 12 C 2.741568 4.833043 3.845776 4.265806 1.343323 13 H 2.959949 5.759168 4.497891 5.092964 2.131135 14 C 3.428440 4.833042 4.265804 3.845775 2.438477 15 H 3.982514 5.759166 5.092961 4.497888 3.388134 16 C 3.910897 4.054081 4.079743 3.167576 2.834788 17 H 4.714519 4.482867 4.775796 3.337603 3.920535 18 C 4.050467 3.074632 3.569171 3.023445 2.573586 19 H 5.120617 3.805820 4.590738 3.973962 3.303716 20 H 4.203250 2.255672 3.258592 2.292081 3.329280 21 C 3.454144 3.074632 3.023446 3.569171 1.499976 22 H 3.315744 2.255673 2.292080 3.258591 2.136047 23 H 4.432824 3.805818 3.973962 4.590738 2.119707 11 12 13 14 15 11 H 0.000000 12 C 2.130925 0.000000 13 H 2.499658 1.087029 0.000000 14 C 3.442564 1.461010 2.181108 0.000000 15 H 4.300467 2.181108 2.447349 1.087029 0.000000 16 C 3.920536 2.438477 3.388134 1.343323 2.131135 17 H 5.003669 3.442564 4.300467 2.130925 2.499658 18 C 3.538640 2.918688 4.003722 2.502947 3.500586 19 H 4.214631 3.644703 4.697755 3.158222 4.065114 20 H 4.197010 3.748440 4.814941 3.269519 4.189695 21 C 2.191456 2.502947 3.500586 2.918688 4.003722 22 H 2.470624 3.269518 4.189694 3.748438 4.814939 23 H 2.535501 3.158224 4.065115 3.644705 4.697757 16 17 18 19 20 16 C 0.000000 17 H 1.089154 0.000000 18 C 1.499976 2.191456 0.000000 19 H 2.119707 2.535502 1.111424 0.000000 20 H 2.136047 2.470623 1.111372 1.769192 0.000000 21 C 2.573586 3.538640 1.542767 2.174845 2.187298 22 H 3.329279 4.197008 2.187298 2.888103 2.300492 23 H 3.303718 4.214633 2.174845 2.265209 2.888102 21 22 23 21 C 0.000000 22 H 1.111372 0.000000 23 H 1.111424 1.769192 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891519 0.9883047 0.9385820 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8544598649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488451874918E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001580213 -0.000000005 0.000271350 2 6 -0.005128126 -0.000017561 -0.003280574 3 6 -0.005128128 0.000017562 -0.003280574 4 1 -0.000180822 -0.000000002 0.000203843 5 1 -0.000407925 -0.000000981 -0.000256660 6 1 -0.000407928 0.000000982 -0.000256662 7 1 0.000050833 0.000000001 -0.000013359 8 8 -0.003537253 0.000073188 -0.001438701 9 8 -0.003537284 -0.000073193 -0.001438737 10 6 0.005851012 -0.000350192 0.003120588 11 1 0.000895258 -0.000024536 0.000508594 12 6 0.001001878 -0.000064472 0.000176176 13 1 0.000000778 0.000005242 -0.000041524 14 6 0.001001891 0.000064469 0.000176189 15 1 0.000000780 -0.000005242 -0.000041523 16 6 0.005851044 0.000350201 0.003120610 17 1 0.000895262 0.000024537 0.000508597 18 6 0.002221478 0.000018858 0.001047721 19 1 -0.000195627 0.000010146 0.000261219 20 1 0.000153627 -0.000043267 -0.000327747 21 6 0.002221467 -0.000018856 0.001047706 22 1 0.000153627 0.000043270 -0.000327747 23 1 -0.000195627 -0.000010150 0.000261216 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851044 RMS 0.001750140 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080889 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63809 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390879 -0.000003 0.395506 2 6 0 -0.872285 0.672480 -1.178972 3 6 0 -0.872283 -0.672475 -1.178975 4 1 0 -3.444256 -0.000003 0.083826 5 1 0 -0.385010 1.450299 -1.725071 6 1 0 -0.385006 -1.450290 -1.725078 7 1 0 -2.207389 -0.000006 1.476527 8 8 0 -1.739078 -1.165897 -0.186373 9 8 0 -1.739080 1.165895 -0.186366 10 6 0 1.407505 -1.418175 0.279125 11 1 0 1.324405 -2.503817 0.251376 12 6 0 2.060395 -0.730587 -0.672039 13 1 0 2.570491 -1.223559 -1.495741 14 6 0 2.060392 0.730594 -0.672037 15 1 0 2.570485 1.223571 -1.495738 16 6 0 1.407499 1.418175 0.279130 17 1 0 1.324395 2.503817 0.251385 18 6 0 0.773057 0.771365 1.474458 19 1 0 1.307813 1.133205 2.378825 20 1 0 -0.267695 1.149215 1.573690 21 6 0 0.773059 -0.771371 1.474455 22 1 0 -0.267693 -1.149224 1.573682 23 1 0 1.307814 -1.133215 2.378821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288524 0.000000 3 C 2.288524 1.344955 0.000000 4 H 1.098521 2.943115 2.943116 0.000000 5 H 3.259407 1.068019 2.245401 3.838551 0.000000 6 H 3.259407 2.245401 1.068019 3.838552 2.900589 7 H 1.096483 3.047362 3.047362 1.862648 3.959127 8 O 1.456961 2.261905 1.407145 2.083254 3.323488 9 O 1.456961 1.407145 2.261905 2.083254 2.069301 10 C 4.056165 3.419697 2.807055 5.058551 3.931673 11 H 4.482544 4.118277 3.197680 5.388626 4.739565 12 C 4.635434 3.290318 2.976737 5.604130 3.441678 13 H 5.448771 3.943097 3.500962 6.337927 3.992129 14 C 4.635433 2.976736 3.290315 5.604129 2.758051 15 H 5.448768 3.500959 3.943093 6.337924 2.973037 16 C 4.056162 2.807052 3.419693 5.058548 2.689041 17 H 4.482538 3.197674 4.118271 5.388620 2.817506 18 C 3.430691 3.123719 3.439844 4.507172 3.469735 19 H 4.347188 4.197978 4.546564 5.397532 4.450636 20 H 2.686397 2.858312 3.355778 3.692010 3.314549 21 C 3.430691 3.439845 3.123719 4.507172 4.063731 22 H 2.686396 3.355777 2.858311 3.692009 4.201554 23 H 4.347187 4.546565 4.197978 5.397531 5.136353 6 7 8 9 10 6 H 0.000000 7 H 3.959126 0.000000 8 O 2.069301 2.084191 0.000000 9 O 3.323488 2.084191 2.331792 0.000000 10 C 2.689043 4.063550 3.190817 4.098182 0.000000 11 H 2.817512 4.499294 3.371437 4.800349 1.089172 12 C 2.758051 4.833640 3.855044 4.274171 1.343040 13 H 2.973039 5.758438 4.504460 5.098663 2.130860 14 C 3.441674 4.833639 4.274169 3.855043 2.438889 15 H 3.992124 5.758436 5.098660 4.504458 3.388434 16 C 3.931668 4.063547 4.098179 3.190814 2.836350 17 H 4.739559 4.499290 4.800344 3.371431 3.922971 18 C 4.063728 3.078649 3.580805 3.037240 2.573991 19 H 5.136351 3.801968 4.598876 3.983069 3.305786 20 H 4.201554 2.256671 3.259222 2.294134 3.327715 21 C 3.469734 3.078649 3.037241 3.580806 1.499897 22 H 3.314547 2.256671 2.294133 3.259222 2.134127 23 H 4.450636 3.801967 3.983069 4.598876 2.121289 11 12 13 14 15 11 H 0.000000 12 C 2.130427 0.000000 13 H 2.498842 1.087062 0.000000 14 C 3.443223 1.461182 2.181148 0.000000 15 H 4.300993 2.181148 2.447130 1.087062 0.000000 16 C 3.922971 2.438889 3.388434 1.343040 2.130860 17 H 5.007635 3.443223 4.300993 2.130427 2.498842 18 C 3.539313 2.918999 4.004070 2.503265 3.501043 19 H 4.213579 3.653475 4.707543 3.168001 4.076119 20 H 4.198565 3.741252 4.806950 3.261675 4.181170 21 C 2.191181 2.503265 3.501043 2.918999 4.004070 22 H 2.473498 3.261674 4.181169 3.741250 4.806948 23 H 2.530781 3.168002 4.076120 3.653477 4.707546 16 17 18 19 20 16 C 0.000000 17 H 1.089172 0.000000 18 C 1.499897 2.191181 0.000000 19 H 2.121288 2.530782 1.111203 0.000000 20 H 2.134128 2.473498 1.111658 1.769386 0.000000 21 C 2.573991 3.539312 1.542736 2.175146 2.186703 22 H 3.327713 4.198563 2.186703 2.887899 2.298439 23 H 3.305788 4.213581 2.175146 2.266420 2.887898 21 22 23 21 C 0.000000 22 H 1.111658 0.000000 23 H 1.111203 1.769386 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846203 0.9804389 0.9325035 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3443104238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499313744646E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493463 -0.000000004 0.000222211 2 6 -0.004537150 -0.000012501 -0.002795618 3 6 -0.004537150 0.000012502 -0.002795617 4 1 -0.000169883 -0.000000002 0.000197645 5 1 -0.000371217 -0.000001166 -0.000228591 6 1 -0.000371219 0.000001166 -0.000228593 7 1 0.000055386 0.000000001 -0.000019469 8 8 -0.003439155 0.000050618 -0.001452543 9 8 -0.003439181 -0.000050622 -0.001452573 10 6 0.005177223 -0.000245949 0.002713633 11 1 0.000781155 -0.000006845 0.000438092 12 6 0.001021678 -0.000053268 0.000222582 13 1 0.000013129 0.000003769 -0.000029049 14 6 0.001021691 0.000053266 0.000222594 15 1 0.000013131 -0.000003769 -0.000029047 16 6 0.005177249 0.000245956 0.002713651 17 1 0.000781159 0.000006846 0.000438094 18 6 0.002144032 0.000017018 0.000980701 19 1 -0.000144066 0.000009189 0.000221380 20 1 0.000158347 -0.000038497 -0.000270775 21 6 0.002144024 -0.000017016 0.000980690 22 1 0.000158347 0.000038499 -0.000270776 23 1 -0.000144067 -0.000009192 0.000221378 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177249 RMS 0.001574834 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213225 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89578 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395268 -0.000003 0.396114 2 6 0 -0.885169 0.672431 -1.186786 3 6 0 -0.885167 -0.672426 -1.186790 4 1 0 -3.450482 -0.000003 0.090722 5 1 0 -0.397557 1.450210 -1.732635 6 1 0 -0.397553 -1.450200 -1.732642 7 1 0 -2.205315 -0.000006 1.476044 8 8 0 -1.746748 -1.165817 -0.189650 9 8 0 -1.746751 1.165815 -0.189643 10 6 0 1.422159 -1.418782 0.286811 11 1 0 1.350391 -2.505397 0.265923 12 6 0 2.063582 -0.730656 -0.671400 13 1 0 2.571265 -1.223476 -1.496719 14 6 0 2.063578 0.730662 -0.671397 15 1 0 2.571259 1.223488 -1.496715 16 6 0 1.422154 1.418782 0.286817 17 1 0 1.350381 2.505397 0.265933 18 6 0 0.779425 0.771349 1.477275 19 1 0 1.304014 1.133811 2.387070 20 1 0 -0.263010 1.148201 1.565003 21 6 0 0.779426 -0.771355 1.477271 22 1 0 -0.263008 -1.148210 1.564995 23 1 0 1.304014 -1.133821 2.387066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288699 0.000000 3 C 2.288699 1.344857 0.000000 4 H 1.098518 2.943642 2.943642 0.000000 5 H 3.259684 1.068014 2.245282 3.840325 0.000000 6 H 3.259684 2.245282 1.068014 3.840325 2.900410 7 H 1.096509 3.047232 3.047232 1.862675 3.958123 8 O 1.456990 2.261804 1.407140 2.083372 3.323359 9 O 1.456990 1.407140 2.261804 2.083372 2.069305 10 C 4.074019 3.445058 2.837658 5.078781 3.952296 11 H 4.508205 4.148094 3.235410 5.418125 4.764072 12 C 4.642712 3.305965 2.994017 5.614230 3.455372 13 H 5.454003 3.954423 3.513778 6.346518 4.002269 14 C 4.642711 2.994016 3.305963 5.614228 2.775097 15 H 5.454001 3.513775 3.954419 6.346515 2.986793 16 C 4.074016 2.837655 3.445054 5.078778 2.718551 17 H 4.508200 3.235404 4.148088 5.418119 2.857093 18 C 3.441303 3.142910 3.457252 4.517701 3.485636 19 H 4.351336 4.216378 4.563714 5.400369 4.468492 20 H 2.689088 2.861080 3.357696 3.694842 3.314170 21 C 3.441303 3.457254 3.142910 4.517702 4.077271 22 H 2.689088 3.357696 2.861079 3.694841 4.200506 23 H 4.351335 4.563715 4.216378 5.400368 5.152135 6 7 8 9 10 6 H 0.000000 7 H 3.958122 0.000000 8 O 2.069305 2.084211 0.000000 9 O 3.323359 2.084211 2.331632 0.000000 10 C 2.718553 4.072563 3.214495 4.116933 0.000000 11 H 2.857099 4.514911 3.405040 4.824689 1.089183 12 C 2.775097 4.834133 3.865237 4.283377 1.342799 13 H 2.986795 5.757596 4.511872 5.105136 2.130626 14 C 3.455368 4.834132 4.283375 3.865236 2.439199 15 H 4.002264 5.757594 5.105133 4.511870 3.388655 16 C 3.952291 4.072561 4.116930 3.214492 2.837564 17 H 4.764066 4.514907 4.824684 3.405034 3.924890 18 C 4.077269 3.082801 3.593438 3.052177 2.574293 19 H 5.152133 3.798802 4.608137 3.993450 3.307684 20 H 4.200506 2.258061 3.261129 2.297951 3.326104 21 C 3.485636 3.082801 3.052177 3.593439 1.499820 22 H 3.314168 2.258062 2.297950 3.261129 2.132311 23 H 4.468492 3.798801 3.993450 4.608136 2.122788 11 12 13 14 15 11 H 0.000000 12 C 2.130005 0.000000 13 H 2.498151 1.087091 0.000000 14 C 3.443731 1.461318 2.181183 0.000000 15 H 4.301394 2.181183 2.446964 1.087091 0.000000 16 C 3.924890 2.439199 3.388655 1.342799 2.130626 17 H 5.010793 3.443731 4.301394 2.130005 2.498151 18 C 3.539836 2.919226 4.004330 2.503497 3.501388 19 H 4.212511 3.661614 4.716624 3.177057 4.086286 20 H 4.199934 3.734250 4.799177 3.254049 4.172872 21 C 2.190951 2.503497 3.501388 2.919226 4.004330 22 H 2.476408 3.254048 4.172871 3.734248 4.799175 23 H 2.526384 3.177058 4.086288 3.661616 4.716626 16 17 18 19 20 16 C 0.000000 17 H 1.089183 0.000000 18 C 1.499820 2.190951 0.000000 19 H 2.122788 2.526385 1.110990 0.000000 20 H 2.132311 2.476408 1.111928 1.769623 0.000000 21 C 2.574293 3.539835 1.542704 2.175450 2.186107 22 H 3.326102 4.199932 2.186107 2.887730 2.296411 23 H 3.307686 4.212512 2.175450 2.267632 2.887728 21 22 23 21 C 0.000000 22 H 1.111928 0.000000 23 H 1.110990 1.769623 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803810 0.9724296 0.9262338 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8278653053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509009965312E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001411481 -0.000000004 0.000178470 2 6 -0.004006123 -0.000008875 -0.002371891 3 6 -0.004006124 0.000008875 -0.002371891 4 1 -0.000158452 -0.000000002 0.000189245 5 1 -0.000334755 -0.000001201 -0.000200713 6 1 -0.000334757 0.000001201 -0.000200715 7 1 0.000056680 0.000000001 -0.000024892 8 8 -0.003319615 0.000032246 -0.001436312 9 8 -0.003319637 -0.000032249 -0.001436337 10 6 0.004556793 -0.000168970 0.002340467 11 1 0.000674774 0.000005178 0.000372661 12 6 0.001044100 -0.000044182 0.000264997 13 1 0.000024995 0.000002820 -0.000017981 14 6 0.001044110 0.000044180 0.000265007 15 1 0.000024997 -0.000002821 -0.000017980 16 6 0.004556816 0.000168976 0.002340482 17 1 0.000674778 -0.000005177 0.000372662 18 6 0.002055546 0.000015518 0.000910076 19 1 -0.000098372 0.000008168 0.000186575 20 1 0.000159280 -0.000034018 -0.000219284 21 6 0.002055538 -0.000015516 0.000910066 22 1 0.000159280 0.000034020 -0.000219284 23 1 -0.000098372 -0.000008170 0.000186573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556816 RMS 0.001415821 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267433 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15346 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399921 -0.000003 0.396655 2 6 0 -0.897924 0.672391 -1.194210 3 6 0 -0.897923 -0.672386 -1.194213 4 1 0 -3.457068 -0.000003 0.098062 5 1 0 -0.410197 1.450116 -1.740033 6 1 0 -0.410193 -1.450106 -1.740041 7 1 0 -2.202987 -0.000006 1.475368 8 8 0 -1.755021 -1.165768 -0.193255 9 8 0 -1.755023 1.165766 -0.193248 10 6 0 1.436589 -1.419243 0.294225 11 1 0 1.375463 -2.506617 0.279738 12 6 0 2.067229 -0.730710 -0.670541 13 1 0 2.572598 -1.223410 -1.497383 14 6 0 2.067225 0.730716 -0.670539 15 1 0 2.572592 1.223422 -1.497379 16 6 0 1.436584 1.419243 0.294230 17 1 0 1.375453 2.506617 0.279747 18 6 0 0.786249 0.771334 1.480198 19 1 0 1.301388 1.134405 2.394891 20 1 0 -0.257657 1.147200 1.557185 21 6 0 0.786251 -0.771341 1.480195 22 1 0 -0.257655 -1.147209 1.557177 23 1 0 1.301388 -1.134415 2.394887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288877 0.000000 3 C 2.288877 1.344777 0.000000 4 H 1.098506 2.944707 2.944707 0.000000 5 H 3.259951 1.068015 2.245174 3.842507 0.000000 6 H 3.259951 2.245174 1.068015 3.842507 2.900221 7 H 1.096543 3.046630 3.046630 1.862711 3.956735 8 O 1.457017 2.261715 1.407111 2.083468 3.323239 9 O 1.457017 1.407111 2.261715 2.083468 2.069289 10 C 4.091888 3.469917 2.867611 5.099079 3.972662 11 H 4.533245 4.176949 3.271883 5.446969 4.787880 12 C 4.650620 3.321905 3.011603 5.625170 3.469503 13 H 5.459858 3.966170 3.527046 6.356024 4.012940 14 C 4.650619 3.011602 3.321902 5.625168 2.792665 15 H 5.459856 3.527043 3.966166 6.356021 3.001217 16 C 4.091885 2.867607 3.469913 5.099076 2.747687 17 H 4.533240 3.271877 4.176943 5.446964 2.895558 18 C 3.452638 3.162070 3.474657 4.528908 3.501731 19 H 4.356549 4.234628 4.580735 5.404185 4.486290 20 H 2.692991 2.864535 3.360212 3.698830 3.314616 21 C 3.452639 3.474658 3.162071 4.528908 4.090993 22 H 2.692991 3.360212 2.864533 3.698830 4.200115 23 H 4.356549 4.580736 4.234629 5.404184 5.167871 6 7 8 9 10 6 H 0.000000 7 H 3.956735 0.000000 8 O 2.069289 2.084221 0.000000 9 O 3.323239 2.084221 2.331534 0.000000 10 C 2.747689 4.081158 3.238558 4.135975 0.000000 11 H 2.895564 4.529673 3.438244 4.848717 1.089187 12 C 2.792665 4.834625 3.876424 4.293488 1.342594 13 H 3.001219 5.756751 4.520216 5.112459 2.130428 14 C 3.469499 4.834624 4.293485 3.876423 2.439425 15 H 4.012935 5.756749 5.112456 4.520214 3.388809 16 C 3.972658 4.081156 4.135972 3.238556 2.838486 17 H 4.787874 4.529669 4.848712 3.438239 3.926363 18 C 4.090991 3.087155 3.607057 3.068235 2.574510 19 H 5.167869 3.796453 4.618542 4.005134 3.309410 20 H 4.200115 2.259886 3.264346 2.303577 3.324480 21 C 3.501730 3.087155 3.068235 3.607058 1.499747 22 H 3.314613 2.259886 2.303576 3.264346 2.130614 23 H 4.486290 3.796452 4.005134 4.618542 2.124190 11 12 13 14 15 11 H 0.000000 12 C 2.129652 0.000000 13 H 2.497581 1.087115 0.000000 14 C 3.444109 1.461426 2.181211 0.000000 15 H 4.301681 2.181211 2.446832 1.087115 0.000000 16 C 3.926363 2.439425 3.388809 1.342594 2.130428 17 H 5.013235 3.444109 4.301681 2.129652 2.497581 18 C 3.540232 2.919370 4.004502 2.503641 3.501624 19 H 4.211461 3.669065 4.724941 3.185330 4.095564 20 H 4.201111 3.727519 4.791714 3.246735 4.164911 21 C 2.190765 2.503641 3.501624 2.919371 4.004502 22 H 2.479297 3.246735 4.164910 3.727518 4.791712 23 H 2.522356 3.185332 4.095565 3.669067 4.724943 16 17 18 19 20 16 C 0.000000 17 H 1.089187 0.000000 18 C 1.499747 2.190765 0.000000 19 H 2.124190 2.522357 1.110789 0.000000 20 H 2.130614 2.479297 1.112179 1.769897 0.000000 21 C 2.574510 3.540232 1.542675 2.175754 2.185514 22 H 3.324479 4.201109 2.185514 2.887584 2.294409 23 H 3.309412 4.211463 2.175754 2.268821 2.887582 21 22 23 21 C 0.000000 22 H 1.112179 0.000000 23 H 1.110788 1.769897 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764392 0.9642843 0.9197694 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3050463044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517650903537E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001334344 -0.000000004 0.000139232 2 6 -0.003530838 -0.000006266 -0.002003066 3 6 -0.003530838 0.000006266 -0.002003066 4 1 -0.000146734 -0.000000001 0.000178722 5 1 -0.000299479 -0.000001137 -0.000173901 6 1 -0.000299481 0.000001137 -0.000173903 7 1 0.000054928 0.000000001 -0.000029576 8 8 -0.003179915 0.000018159 -0.001393529 9 8 -0.003179934 -0.000018161 -0.001393552 10 6 0.003989042 -0.000113327 0.002001120 11 1 0.000576992 0.000012422 0.000312908 12 6 0.001067033 -0.000036423 0.000300960 13 1 0.000036364 0.000002195 -0.000008254 14 6 0.001067042 0.000036422 0.000300968 15 1 0.000036365 -0.000002195 -0.000008253 16 6 0.003989061 0.000113332 0.002001132 17 1 0.000576995 -0.000012421 0.000312909 18 6 0.001955879 0.000014053 0.000836689 19 1 -0.000058840 0.000007153 0.000156419 20 1 0.000156836 -0.000029762 -0.000173529 21 6 0.001955872 -0.000014051 0.000836681 22 1 0.000156835 0.000029764 -0.000173529 23 1 -0.000058841 -0.000007155 0.000156417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989061 RMS 0.001271583 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234262 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41114 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404864 -0.000003 0.397118 2 6 0 -0.910549 0.672358 -1.201237 3 6 0 -0.910547 -0.672353 -1.201241 4 1 0 -3.464011 -0.000004 0.105773 5 1 0 -0.422855 1.450020 -1.747186 6 1 0 -0.422851 -1.450011 -1.747193 7 1 0 -2.200502 -0.000006 1.474492 8 8 0 -1.763887 -1.165747 -0.197153 9 8 0 -1.763889 1.165745 -0.197147 10 6 0 1.450745 -1.419586 0.301321 11 1 0 1.399446 -2.507529 0.292704 12 6 0 2.071403 -0.730752 -0.669444 13 1 0 2.574590 -1.223356 -1.497701 14 6 0 2.071400 0.730759 -0.669441 15 1 0 2.574584 1.223367 -1.497697 16 6 0 1.450740 1.419586 0.301326 17 1 0 1.399436 2.507529 0.292713 18 6 0 0.793517 0.771322 1.483207 19 1 0 1.299996 1.134978 2.402264 20 1 0 -0.251667 1.146216 1.550307 21 6 0 0.793518 -0.771329 1.483203 22 1 0 -0.251665 -1.146225 1.550299 23 1 0 1.299996 -1.134988 2.402260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289058 0.000000 3 C 2.289058 1.344711 0.000000 4 H 1.098487 2.946272 2.946272 0.000000 5 H 3.260210 1.068019 2.245076 3.845083 0.000000 6 H 3.260210 2.245076 1.068019 3.845083 2.900031 7 H 1.096585 3.045583 3.045583 1.862752 3.954973 8 O 1.457041 2.261637 1.407060 2.083542 3.323132 9 O 1.457041 1.407060 2.261637 2.083542 2.069253 10 C 4.109759 3.494227 2.896852 5.119403 3.992668 11 H 4.557561 4.204714 3.306934 5.475020 4.810834 12 C 4.659240 3.338197 3.029562 5.637000 3.484052 13 H 5.466433 3.978419 3.540858 6.366508 4.024159 14 C 4.659238 3.029560 3.338194 5.636998 2.810725 15 H 5.466431 3.540855 3.978415 6.366505 3.016332 16 C 4.109756 2.896849 3.494223 5.119400 2.776272 17 H 4.557556 3.306928 4.204708 5.475015 2.932619 18 C 3.464704 3.181175 3.492033 4.540794 3.517901 19 H 4.362887 4.252735 4.597629 5.409050 4.503932 20 H 2.698133 2.868739 3.363381 3.704005 3.315880 21 C 3.464704 3.492034 3.181175 4.540794 4.104799 22 H 2.698133 3.363380 2.868737 3.704005 4.200381 23 H 4.362886 4.597630 4.252735 5.409049 5.183472 6 7 8 9 10 6 H 0.000000 7 H 3.954973 0.000000 8 O 2.069253 2.084222 0.000000 9 O 3.323132 2.084222 2.331493 0.000000 10 C 2.776274 4.089394 3.262939 4.155272 0.000000 11 H 2.932625 4.543558 3.470880 4.872329 1.089186 12 C 2.810725 4.835247 3.888666 4.304560 1.342420 13 H 3.016334 5.756042 4.529583 5.120708 2.130262 14 C 3.484048 4.835246 4.304557 3.888665 2.439585 15 H 4.024154 5.756040 5.120705 4.529581 3.388906 16 C 3.992663 4.089392 4.155268 3.262936 2.839172 17 H 4.810828 4.543554 4.872324 3.470875 3.927460 18 C 4.104797 3.091791 3.621624 3.085366 2.574662 19 H 5.183471 3.795054 4.630085 4.018119 3.310965 20 H 4.200382 2.262196 3.268884 2.311016 3.322877 21 C 3.517901 3.091791 3.085366 3.621625 1.499677 22 H 3.315878 2.262196 2.311014 3.268883 2.129054 23 H 4.503932 3.795053 4.018118 4.630085 2.125481 11 12 13 14 15 11 H 0.000000 12 C 2.129364 0.000000 13 H 2.497121 1.087137 0.000000 14 C 3.444380 1.461511 2.181233 0.000000 15 H 4.301869 2.181233 2.446723 1.087137 0.000000 16 C 3.927460 2.439585 3.388906 1.342420 2.130262 17 H 5.015058 3.444380 4.301869 2.129364 2.497122 18 C 3.540525 2.919439 4.004595 2.503702 3.501762 19 H 4.210463 3.675787 4.732448 3.192778 4.103911 20 H 4.202094 3.721150 4.784658 3.239834 4.157400 21 C 2.190623 2.503702 3.501762 2.919439 4.004595 22 H 2.482108 3.239833 4.157400 3.721148 4.784656 23 H 2.518727 3.192779 4.103912 3.675789 4.732450 16 17 18 19 20 16 C 0.000000 17 H 1.089186 0.000000 18 C 1.499677 2.190623 0.000000 19 H 2.125480 2.518728 1.110600 0.000000 20 H 2.129054 2.482107 1.112410 1.770202 0.000000 21 C 2.574662 3.540525 1.542652 2.176051 2.184924 22 H 3.322876 4.202092 2.184924 2.887453 2.292441 23 H 3.310966 4.210464 2.176051 2.269966 2.887451 21 22 23 21 C 0.000000 22 H 1.112410 0.000000 23 H 1.110600 1.770202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728014 0.9560144 0.9131113 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7760220828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525339996528E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001262060 -0.000000002 0.000103709 2 6 -0.003106797 -0.000004370 -0.001682979 3 6 -0.003106798 0.000004369 -0.001682978 4 1 -0.000134989 -0.000000001 0.000166235 5 1 -0.000266060 -0.000001016 -0.000148765 6 1 -0.000266061 0.000001015 -0.000148766 7 1 0.000050443 0.000000001 -0.000033438 8 8 -0.003022192 0.000008048 -0.001328189 9 8 -0.003022210 -0.000008050 -0.001328206 10 6 0.003473403 -0.000074098 0.001695459 11 1 0.000488408 0.000015836 0.000259232 12 6 0.001087999 -0.000029513 0.000328812 13 1 0.000047077 0.000001760 0.000000147 14 6 0.001088006 0.000029512 0.000328818 15 1 0.000047078 -0.000001760 0.000000148 16 6 0.003473419 0.000074102 0.001695469 17 1 0.000488411 -0.000015836 0.000259233 18 6 0.001845585 0.000012457 0.000761239 19 1 -0.000025632 0.000006182 0.000130476 20 1 0.000151511 -0.000025697 -0.000133683 21 6 0.001845579 -0.000012456 0.000761232 22 1 0.000151511 0.000025699 -0.000133683 23 1 -0.000025632 -0.000006183 0.000130475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473419 RMS 0.001140717 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113106 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66881 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410125 -0.000003 0.397491 2 6 0 -0.923041 0.672331 -1.207862 3 6 0 -0.923039 -0.672326 -1.207865 4 1 0 -3.471307 -0.000004 0.113754 5 1 0 -0.435463 1.449927 -1.754022 6 1 0 -0.435459 -1.449917 -1.754029 7 1 0 -2.197982 -0.000006 1.473410 8 8 0 -1.773326 -1.165751 -0.201303 9 8 0 -1.773329 1.165749 -0.201296 10 6 0 1.464578 -1.419835 0.308056 11 1 0 1.422190 -2.508184 0.304723 12 6 0 2.076169 -0.730786 -0.668092 13 1 0 2.577345 -1.223308 -1.497642 14 6 0 2.076166 0.730792 -0.668089 15 1 0 2.577339 1.223319 -1.497638 16 6 0 1.464573 1.419835 0.308061 17 1 0 1.422181 2.508184 0.304732 18 6 0 0.801197 0.771314 1.486274 19 1 0 1.299864 1.135519 2.409170 20 1 0 -0.245085 1.145256 1.544412 21 6 0 0.801199 -0.771320 1.486270 22 1 0 -0.245083 -1.145265 1.544404 23 1 0 1.299864 -1.135529 2.409166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289238 0.000000 3 C 2.289238 1.344657 0.000000 4 H 1.098460 2.948282 2.948282 0.000000 5 H 3.260459 1.068025 2.244989 3.848017 0.000000 6 H 3.260459 2.244989 1.068025 3.848018 2.899845 7 H 1.096633 3.044130 3.044130 1.862799 3.952859 8 O 1.457064 2.261568 1.406991 2.083595 3.323038 9 O 1.457064 1.406991 2.261568 2.083595 2.069202 10 C 4.127619 3.517938 2.925321 5.139712 4.012213 11 H 4.581072 4.231276 3.340419 5.502160 4.832799 12 C 4.668655 3.354899 3.047954 5.649763 3.499007 13 H 5.473834 3.991256 3.555312 6.378030 4.035954 14 C 4.668654 3.047952 3.354896 5.649761 2.829255 15 H 5.473832 3.555309 3.991252 6.378027 3.032171 16 C 4.127617 2.925318 3.517934 5.139709 2.804144 17 H 4.581067 3.340414 4.231271 5.502155 2.968032 18 C 3.477494 3.200182 3.509341 4.553354 3.534029 19 H 4.370387 4.270688 4.614385 5.415018 4.521325 20 H 2.704522 2.873724 3.367232 3.710379 3.317941 21 C 3.477495 3.509342 3.200182 4.553355 4.118588 22 H 2.704522 3.367232 2.873723 3.710378 4.201295 23 H 4.370386 4.614386 4.270688 5.415017 5.198853 6 7 8 9 10 6 H 0.000000 7 H 3.952858 0.000000 8 O 2.069202 2.084216 0.000000 9 O 3.323038 2.084216 2.331500 0.000000 10 C 2.804147 4.097354 3.287556 4.174772 0.000000 11 H 2.968038 4.556582 3.502787 4.895425 1.089179 12 C 2.829255 4.836159 3.902012 4.316639 1.342273 13 H 3.032174 5.755637 4.540060 5.129958 2.130121 14 C 3.499003 4.836158 4.316637 3.902011 2.439692 15 H 4.035949 5.755636 5.129954 4.540058 3.388957 16 C 4.012209 4.097352 4.174769 3.287554 2.839670 17 H 4.832794 4.556578 4.895420 3.502781 3.928249 18 C 4.118586 3.096801 3.637073 3.103491 2.574763 19 H 5.198851 3.794732 4.642726 4.032364 3.312347 20 H 4.201295 2.265055 3.274720 2.320225 3.321327 21 C 3.534028 3.096801 3.103491 3.637074 1.499611 22 H 3.317938 2.265055 2.320224 3.274720 2.127648 23 H 4.521325 3.794731 4.032364 4.642726 2.126647 11 12 13 14 15 11 H 0.000000 12 C 2.129132 0.000000 13 H 2.496759 1.087156 0.000000 14 C 3.444563 1.461578 2.181248 0.000000 15 H 4.301975 2.181248 2.446627 1.087156 0.000000 16 C 3.928249 2.439692 3.388957 1.342273 2.130121 17 H 5.016369 3.444563 4.301975 2.129132 2.496759 18 C 3.540735 2.919443 4.004618 2.503691 3.501816 19 H 4.209541 3.681750 4.739114 3.199371 4.111302 20 H 4.202887 3.715229 4.778106 3.233442 4.150450 21 C 2.190521 2.503691 3.501816 2.919443 4.004618 22 H 2.484785 3.233441 4.150449 3.715227 4.778104 23 H 2.515517 3.199372 4.111303 3.681752 4.739116 16 17 18 19 20 16 C 0.000000 17 H 1.089179 0.000000 18 C 1.499611 2.190521 0.000000 19 H 2.126646 2.515518 1.110429 0.000000 20 H 2.127648 2.484784 1.112618 1.770528 0.000000 21 C 2.574763 3.540735 1.542634 2.176338 2.184343 22 H 3.321326 4.202885 2.184343 2.887327 2.290521 23 H 3.312349 4.209542 2.176338 2.271047 2.887325 21 22 23 21 C 0.000000 22 H 1.112618 0.000000 23 H 1.110429 1.770528 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694763 0.9476346 0.9062651 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2412489500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532173469554E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194604 -0.000000002 0.000071287 2 6 -0.002729417 -0.000002976 -0.001405840 3 6 -0.002729417 0.000002976 -0.001405839 4 1 -0.000123513 -0.000000001 0.000152040 5 1 -0.000234935 -0.000000864 -0.000125676 6 1 -0.000234936 0.000000864 -0.000125676 7 1 0.000043625 0.000000001 -0.000036374 8 8 -0.002849352 0.000001375 -0.001244634 9 8 -0.002849365 -0.000001377 -0.001244647 10 6 0.003009290 -0.000047261 0.001423092 11 1 0.000409378 0.000016389 0.000211822 12 6 0.001104380 -0.000023226 0.000347695 13 1 0.000056884 0.000001435 0.000007219 14 6 0.001104386 0.000023226 0.000347701 15 1 0.000056885 -0.000001435 0.000007219 16 6 0.003009302 0.000047264 0.001423100 17 1 0.000409380 -0.000016388 0.000211822 18 6 0.001725905 0.000010723 0.000684406 19 1 0.000001244 0.000005274 0.000108278 20 1 0.000143869 -0.000021830 -0.000099836 21 6 0.001725900 -0.000010721 0.000684400 22 1 0.000143869 0.000021831 -0.000099836 23 1 0.000001243 -0.000005275 0.000108277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009302 RMS 0.001021969 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916566 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92648 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415734 -0.000003 0.397761 2 6 0 -0.935395 0.672309 -1.214074 3 6 0 -0.935393 -0.672303 -1.214077 4 1 0 -3.478951 -0.000004 0.121876 5 1 0 -0.447965 1.449838 -1.760477 6 1 0 -0.447962 -1.449829 -1.760484 7 1 0 -2.195577 -0.000006 1.472121 8 8 0 -1.783305 -1.165774 -0.205651 9 8 0 -1.783308 1.165772 -0.205644 10 6 0 1.478048 -1.420011 0.314391 11 1 0 1.443582 -2.508634 0.315720 12 6 0 2.081586 -0.730812 -0.666480 13 1 0 2.580965 -1.223265 -1.497177 14 6 0 2.081583 0.730818 -0.666477 15 1 0 2.580959 1.223276 -1.497173 16 6 0 1.478043 1.420011 0.314397 17 1 0 1.443572 2.508634 0.315730 18 6 0 0.809248 0.771308 1.489364 19 1 0 1.300981 1.136019 2.415591 20 1 0 -0.237972 1.144329 1.539508 21 6 0 0.809250 -0.771315 1.489360 22 1 0 -0.237970 -1.144338 1.539500 23 1 0 1.300981 -1.136029 2.415587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289414 0.000000 3 C 2.289414 1.344612 0.000000 4 H 1.098427 2.950669 2.950669 0.000000 5 H 3.260697 1.068034 2.244911 3.851256 0.000000 6 H 3.260697 2.244911 1.068034 3.851256 2.899667 7 H 1.096686 3.042320 3.042320 1.862849 3.950428 8 O 1.457084 2.261508 1.406909 2.083629 3.322957 9 O 1.457084 1.406909 2.261508 2.083629 2.069139 10 C 4.145469 3.541005 2.952962 5.159973 4.031208 11 H 4.603724 4.256547 3.372227 5.528303 4.853663 12 C 4.678951 3.372059 3.066831 5.663494 3.514356 13 H 5.482167 4.004763 3.570501 6.390640 4.048360 14 C 4.678950 3.066830 3.372056 5.663492 2.848235 15 H 5.482165 3.570498 4.004760 6.390637 3.048777 16 C 4.145467 2.952959 3.541001 5.159971 2.831165 17 H 4.603720 3.372221 4.256542 5.528298 3.001599 18 C 3.490993 3.219030 3.526525 4.566574 3.549993 19 H 4.379059 4.288458 4.630971 5.422124 4.538374 20 H 2.712145 2.879482 3.371762 3.717946 3.320743 21 C 3.490993 3.526526 3.219030 4.566574 4.132257 22 H 2.712145 3.371762 2.879480 3.717945 4.202820 23 H 4.379058 4.630972 4.288458 5.422122 5.213926 6 7 8 9 10 6 H 0.000000 7 H 3.950428 0.000000 8 O 2.069139 2.084203 0.000000 9 O 3.322957 2.084202 2.331546 0.000000 10 C 2.831168 4.105152 3.312327 4.194419 0.000000 11 H 3.001604 4.568802 3.533822 4.917916 1.089169 12 C 2.848235 4.837543 3.916496 4.329758 1.342148 13 H 3.048779 5.755732 4.551725 5.140275 2.130003 14 C 3.514352 4.837542 4.329756 3.916495 2.439759 15 H 4.048355 5.755730 5.140272 4.551723 3.388974 16 C 4.031204 4.105150 4.194416 3.312324 2.840022 17 H 4.853657 4.568799 4.917911 3.533817 3.928797 18 C 4.132255 3.102289 3.653313 3.122499 2.574827 19 H 5.213925 3.795604 4.656391 4.047789 3.313560 20 H 4.202820 2.268537 3.281799 2.331111 3.319861 21 C 3.549993 3.102289 3.122499 3.653313 1.499550 22 H 3.320741 2.268537 2.331110 3.281799 2.126407 23 H 4.538374 3.795602 4.047789 4.656391 2.127680 11 12 13 14 15 11 H 0.000000 12 C 2.128948 0.000000 13 H 2.496480 1.087174 0.000000 14 C 3.444678 1.461630 2.181258 0.000000 15 H 4.302018 2.181258 2.446541 1.087174 0.000000 16 C 3.928797 2.439759 3.388974 1.342148 2.130003 17 H 5.017268 3.444678 4.302018 2.128948 2.496480 18 C 3.540881 2.919395 4.004588 2.503622 3.501805 19 H 4.208715 3.686944 4.744927 3.205101 4.117728 20 H 4.203500 3.709836 4.772144 3.227646 4.144157 21 C 2.190453 2.503622 3.501805 2.919395 4.004588 22 H 2.487279 3.227645 4.144156 3.709834 4.772142 23 H 2.512731 3.205102 4.117729 3.686946 4.744929 16 17 18 19 20 16 C 0.000000 17 H 1.089169 0.000000 18 C 1.499550 2.190453 0.000000 19 H 2.127679 2.512732 1.110276 0.000000 20 H 2.126407 2.487278 1.112802 1.770866 0.000000 21 C 2.574827 3.540881 1.542622 2.176608 2.183776 22 H 3.319859 4.203499 2.183776 2.887201 2.288666 23 H 3.313562 4.208717 2.176608 2.272048 2.887199 21 22 23 21 C 0.000000 22 H 1.112802 0.000000 23 H 1.110276 1.770866 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664743 0.9391636 0.8992409 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7014938057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538240216973E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131899 -0.000000003 0.000041520 2 6 -0.002394204 -0.000001948 -0.001166348 3 6 -0.002394203 0.000001947 -0.001166349 4 1 -0.000112613 -0.000000001 0.000136472 5 1 -0.000206346 -0.000000702 -0.000104819 6 1 -0.000206347 0.000000702 -0.000104820 7 1 0.000034943 0.000000001 -0.000038275 8 8 -0.002664909 -0.000002518 -0.001147386 9 8 -0.002664919 0.000002517 -0.001147398 10 6 0.002595844 -0.000029581 0.001183280 11 1 0.000340037 0.000015010 0.000170703 12 6 0.001113710 -0.000017537 0.000357450 13 1 0.000065522 0.000001163 0.000012978 14 6 0.001113716 0.000017537 0.000357455 15 1 0.000065523 -0.000001162 0.000012979 16 6 0.002595854 0.000029584 0.001183286 17 1 0.000340038 -0.000015010 0.000170703 18 6 0.001598685 0.000008916 0.000606879 19 1 0.000021943 0.000004428 0.000089352 20 1 0.000134501 -0.000018212 -0.000071944 21 6 0.001598680 -0.000008914 0.000606874 22 1 0.000134501 0.000018214 -0.000071944 23 1 0.000021943 -0.000004429 0.000089351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664919 RMS 0.000914243 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670700 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18415 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421728 -0.000003 0.397907 2 6 0 -0.947604 0.672291 -1.219860 3 6 0 -0.947603 -0.672285 -1.219863 4 1 0 -3.486939 -0.000004 0.129986 5 1 0 -0.460311 1.449755 -1.766495 6 1 0 -0.460307 -1.449746 -1.766503 7 1 0 -2.193463 -0.000006 1.470629 8 8 0 -1.793781 -1.165811 -0.210138 9 8 0 -1.793784 1.165809 -0.210131 10 6 0 1.491128 -1.420133 0.320297 11 1 0 1.463549 -2.508927 0.325650 12 6 0 2.087704 -0.730832 -0.664608 13 1 0 2.585540 -1.223225 -1.496288 14 6 0 2.087701 0.730838 -0.664605 15 1 0 2.585535 1.223237 -1.496284 16 6 0 1.491123 1.420133 0.320303 17 1 0 1.463539 2.508928 0.325659 18 6 0 0.817613 0.771305 1.492433 19 1 0 1.303290 1.136471 2.421513 20 1 0 -0.230402 1.143443 1.535564 21 6 0 0.817614 -0.771312 1.492429 22 1 0 -0.230400 -1.143452 1.535556 23 1 0 1.303290 -1.136481 2.421508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289583 0.000000 3 C 2.289583 1.344576 0.000000 4 H 1.098388 2.953351 2.953351 0.000000 5 H 3.260919 1.068043 2.244842 3.854727 0.000000 6 H 3.260919 2.244842 1.068043 3.854727 2.899501 7 H 1.096740 3.040210 3.040210 1.862902 3.947733 8 O 1.457101 2.261454 1.406816 2.083644 3.322887 9 O 1.457101 1.406816 2.261454 2.083644 2.069069 10 C 4.163320 3.563388 2.979727 5.180167 4.049577 11 H 4.625505 4.280468 3.402281 5.553405 4.873343 12 C 4.690205 3.389713 3.086231 5.678216 3.530085 13 H 5.491537 4.019018 3.586509 6.404376 4.061409 14 C 4.690204 3.086230 3.389711 5.678214 2.867642 15 H 5.491535 3.586506 4.019014 6.404374 3.066187 16 C 4.163317 2.979724 3.563384 5.180164 2.857218 17 H 4.625500 3.402275 4.280463 5.553400 3.033176 18 C 3.505172 3.237642 3.543513 4.580430 3.565669 19 H 4.388885 4.305994 4.647336 5.430374 4.554981 20 H 2.720963 2.885952 3.376925 3.726681 3.324196 21 C 3.505172 3.543514 3.237642 4.580430 4.145699 22 H 2.720963 3.376924 2.885951 3.726680 4.204893 23 H 4.388884 4.647337 4.305994 5.430373 5.228602 6 7 8 9 10 6 H 0.000000 7 H 3.947733 0.000000 8 O 2.069069 2.084184 0.000000 9 O 3.322887 2.084184 2.331621 0.000000 10 C 2.857220 4.112935 3.337165 4.214154 0.000000 11 H 3.033181 4.580327 3.563878 4.939733 1.089157 12 C 2.867642 4.839601 3.932134 4.343932 1.342042 13 H 3.066189 5.756538 4.564640 5.151715 2.129904 14 C 3.530081 4.839600 4.343930 3.932134 2.439797 15 H 4.061405 5.756537 5.151712 4.564638 3.388967 16 C 4.049573 4.112933 4.214151 3.337162 2.840266 17 H 4.873338 4.580324 4.939729 3.563873 3.929161 18 C 4.145697 3.108371 3.670224 3.142252 2.574864 19 H 5.228601 3.797768 4.670967 4.064268 3.314606 20 H 4.204893 2.272729 3.290028 2.343526 3.318503 21 C 3.565669 3.108371 3.142252 3.670225 1.499494 22 H 3.324194 2.272729 2.343524 3.290027 2.125339 23 H 4.554981 3.797766 4.064268 4.670967 2.128575 11 12 13 14 15 11 H 0.000000 12 C 2.128804 0.000000 13 H 2.496268 1.087191 0.000000 14 C 3.444743 1.461670 2.181262 0.000000 15 H 4.302016 2.181262 2.446462 1.087191 0.000000 16 C 3.929161 2.439797 3.388967 1.342042 2.129904 17 H 5.017855 3.444743 4.302016 2.128804 2.496268 18 C 3.540980 2.919310 4.004519 2.503513 3.501745 19 H 4.207998 3.691377 4.749894 3.209979 4.123204 20 H 4.203947 3.705034 4.766841 3.222513 4.138595 21 C 2.190414 2.503513 3.501745 2.919310 4.004519 22 H 2.489550 3.222512 4.138594 3.705033 4.766839 23 H 2.510362 3.209980 4.123205 3.691379 4.749896 16 17 18 19 20 16 C 0.000000 17 H 1.089157 0.000000 18 C 1.499494 2.190414 0.000000 19 H 2.128575 2.510362 1.110143 0.000000 20 H 2.125339 2.489549 1.112961 1.771205 0.000000 21 C 2.574864 3.540980 1.542617 2.176858 2.183228 22 H 3.318501 4.203945 2.183228 2.887070 2.286895 23 H 3.314607 4.208000 2.176858 2.272951 2.887068 21 22 23 21 C 0.000000 22 H 1.112961 0.000000 23 H 1.110143 1.771205 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638079 0.9306233 0.8920529 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1578308520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543621781394E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073787 -0.000000002 0.000014148 2 6 -0.002096862 -0.000001176 -0.000959723 3 6 -0.002096862 0.000001175 -0.000959723 4 1 -0.000102581 -0.000000001 0.000119932 5 1 -0.000180380 -0.000000544 -0.000086233 6 1 -0.000180380 0.000000544 -0.000086233 7 1 0.000024915 0.000000000 -0.000039054 8 8 -0.002472793 -0.000004325 -0.001040981 9 8 -0.002472801 0.000004323 -0.001040990 10 6 0.002231792 -0.000018448 0.000974797 11 1 0.000280270 0.000012542 0.000135700 12 6 0.001113977 -0.000012504 0.000358567 13 1 0.000072732 0.000000927 0.000017468 14 6 0.001113981 0.000012505 0.000358571 15 1 0.000072732 -0.000000927 0.000017469 16 6 0.002231800 0.000018450 0.000974802 17 1 0.000280271 -0.000012542 0.000135701 18 6 0.001466211 0.000007153 0.000529481 19 1 0.000036789 0.000003647 0.000073244 20 1 0.000123991 -0.000014900 -0.000049831 21 6 0.001466207 -0.000007151 0.000529477 22 1 0.000123991 0.000014901 -0.000049832 23 1 0.000036788 -0.000003648 0.000073243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472801 RMS 0.000816590 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412053 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44182 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428145 -0.000003 0.397909 2 6 0 -0.959659 0.672277 -1.225203 3 6 0 -0.959657 -0.672271 -1.225207 4 1 0 -3.495271 -0.000004 0.137908 5 1 0 -0.472456 1.449679 -1.772027 6 1 0 -0.472452 -1.449670 -1.772035 7 1 0 -2.191835 -0.000006 1.468944 8 8 0 -1.804701 -1.165858 -0.214698 9 8 0 -1.804704 1.165856 -0.214692 10 6 0 1.503805 -1.420216 0.325751 11 1 0 1.482074 -2.509108 0.334497 12 6 0 2.094559 -0.730846 -0.662487 13 1 0 2.591148 -1.223189 -1.494963 14 6 0 2.094556 0.730853 -0.662484 15 1 0 2.591143 1.223201 -1.494959 16 6 0 1.503800 1.420217 0.325757 17 1 0 1.482065 2.509109 0.334507 18 6 0 0.826221 0.771304 1.495430 19 1 0 1.306686 1.136869 2.426927 20 1 0 -0.222463 1.142607 1.532498 21 6 0 0.826222 -0.771311 1.495426 22 1 0 -0.222461 -1.142616 1.532490 23 1 0 1.306686 -1.136880 2.426922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289740 0.000000 3 C 2.289740 1.344548 0.000000 4 H 1.098344 2.956241 2.956241 0.000000 5 H 3.261123 1.068053 2.244783 3.858347 0.000000 6 H 3.261123 2.244783 1.068053 3.858348 2.899349 7 H 1.096794 3.037870 3.037870 1.862955 3.944838 8 O 1.457116 2.261406 1.406718 2.083644 3.322828 9 O 1.457116 1.406718 2.261406 2.083644 2.068993 10 C 4.181201 3.585058 3.005584 5.200293 4.067257 11 H 4.646444 4.303014 3.430554 5.577474 4.891792 12 C 4.702491 3.407881 3.106175 5.693941 3.546172 13 H 5.502041 4.034079 3.603401 6.419264 4.075127 14 C 4.702490 3.106173 3.407878 5.693939 2.887446 15 H 5.502039 3.603398 4.034075 6.419261 3.084428 16 C 4.181198 3.005581 3.585054 5.200290 2.882213 17 H 4.646440 3.430548 4.303009 5.577469 3.062683 18 C 3.519995 3.255920 3.560215 4.594896 3.580925 19 H 4.399813 4.323219 4.663409 5.439750 4.571040 20 H 2.730913 2.893023 3.382628 3.736538 3.328164 21 C 3.519995 3.560216 3.255920 4.594897 4.158799 22 H 2.730912 3.382627 2.893021 3.736537 4.207413 23 H 4.399812 4.663409 4.323219 5.439749 5.242786 6 7 8 9 10 6 H 0.000000 7 H 3.944838 0.000000 8 O 2.068993 2.084163 0.000000 9 O 3.322828 2.084163 2.331714 0.000000 10 C 2.882215 4.120879 3.361993 4.233920 0.000000 11 H 3.062688 4.591315 3.592886 4.960834 1.089144 12 C 2.887447 4.842551 3.948921 4.359157 1.341952 13 H 3.084430 5.758285 4.578849 5.164315 2.129821 14 C 3.546169 4.842550 4.359155 3.948920 2.439815 15 H 4.075122 5.758284 5.164311 4.578847 3.388944 16 C 4.067253 4.120877 4.233917 3.361990 2.840433 17 H 4.891786 4.591312 4.960830 3.592881 3.929395 18 C 4.158798 3.115170 3.687667 3.162586 2.574885 19 H 5.242785 3.801298 4.686306 4.081634 3.315491 20 H 4.207413 2.277725 3.299270 2.357265 3.317273 21 C 3.580925 3.115170 3.162586 3.687667 1.499445 22 H 3.328161 2.277725 2.357263 3.299270 2.124446 23 H 4.571040 3.801297 4.081633 4.686306 2.129332 11 12 13 14 15 11 H 0.000000 12 C 2.128692 0.000000 13 H 2.496108 1.087207 0.000000 14 C 3.444772 1.461699 2.181262 0.000000 15 H 4.301985 2.181262 2.446390 1.087207 0.000000 16 C 3.929395 2.439815 3.388944 1.341952 2.129821 17 H 5.018217 3.444772 4.301985 2.128692 2.496108 18 C 3.541047 2.919202 4.004425 2.503378 3.501654 19 H 4.207395 3.695075 4.754044 3.214039 4.127768 20 H 4.204245 3.700861 4.762239 3.218084 4.133807 21 C 2.190396 2.503378 3.501654 2.919202 4.004425 22 H 2.491571 3.218083 4.133807 3.700860 4.762237 23 H 2.508389 3.214040 4.127769 3.695077 4.754047 16 17 18 19 20 16 C 0.000000 17 H 1.089144 0.000000 18 C 1.499445 2.190396 0.000000 19 H 2.129332 2.508390 1.110032 0.000000 20 H 2.124446 2.491570 1.113094 1.771534 0.000000 21 C 2.574885 3.541047 1.542615 2.177083 2.182704 22 H 3.317272 4.204243 2.182704 2.886930 2.285224 23 H 3.315493 4.207397 2.177083 2.273749 2.886928 21 22 23 21 C 0.000000 22 H 1.113094 0.000000 23 H 1.110032 1.771534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614918 0.9220382 0.8847189 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6116110380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548392425229E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001020023 -0.000000002 -0.000010942 2 6 -0.001833388 -0.000000591 -0.000781700 3 6 -0.001833387 0.000000589 -0.000781700 4 1 -0.000093651 -0.000000001 0.000102870 5 1 -0.000156992 -0.000000399 -0.000069842 6 1 -0.000156993 0.000000399 -0.000069843 7 1 0.000014082 0.000000000 -0.000038671 8 8 -0.002277093 -0.000004705 -0.000929757 9 8 -0.002277100 0.000004703 -0.000929765 10 6 0.001915149 -0.000011797 0.000795920 11 1 0.000229723 0.000009686 0.000106485 12 6 0.001103889 -0.000008257 0.000352002 13 1 0.000078320 0.000000720 0.000020766 14 6 0.001103892 0.000008257 0.000352005 15 1 0.000078321 -0.000000720 0.000020766 16 6 0.001915155 0.000011799 0.000795924 17 1 0.000229725 -0.000009686 0.000106486 18 6 0.001331042 0.000005558 0.000453114 19 1 0.000046276 0.000002933 0.000059543 20 1 0.000112870 -0.000011953 -0.000033157 21 6 0.001331038 -0.000005557 0.000453110 22 1 0.000112870 0.000011954 -0.000033156 23 1 0.000046276 -0.000002933 0.000059542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277100 RMS 0.000728186 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175997 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69949 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435029 -0.000003 0.397746 2 6 0 -0.971545 0.672265 -1.230085 3 6 0 -0.971544 -0.672260 -1.230089 4 1 0 -3.503954 -0.000004 0.145451 5 1 0 -0.484358 1.449611 -1.777025 6 1 0 -0.484354 -1.449601 -1.777032 7 1 0 -2.190906 -0.000006 1.467079 8 8 0 -1.816006 -1.165909 -0.219264 9 8 0 -1.816009 1.165907 -0.219257 10 6 0 1.516087 -1.420274 0.330744 11 1 0 1.499201 -2.509213 0.342281 12 6 0 2.102171 -0.730857 -0.660134 13 1 0 2.597845 -1.223157 -1.493203 14 6 0 2.102169 0.730864 -0.660131 15 1 0 2.597839 1.223168 -1.493198 16 6 0 1.516082 1.420274 0.330750 17 1 0 1.499191 2.509213 0.342291 18 6 0 0.834994 0.771306 1.498296 19 1 0 1.311018 1.137213 2.431829 20 1 0 -0.214249 1.141829 1.530178 21 6 0 0.834996 -0.771312 1.498292 22 1 0 -0.214247 -1.141838 1.530170 23 1 0 1.311018 -1.137223 2.431825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289882 0.000000 3 C 2.289882 1.344525 0.000000 4 H 1.098296 2.959247 2.959247 0.000000 5 H 3.261307 1.068064 2.244732 3.862027 0.000000 6 H 3.261307 2.244732 1.068064 3.862028 2.899212 7 H 1.096846 3.035372 3.035372 1.863007 3.941815 8 O 1.457129 2.261362 1.406618 2.083632 3.322777 9 O 1.457129 1.406618 2.261362 2.083632 2.068918 10 C 4.199163 3.605998 3.030516 5.220375 4.084202 11 H 4.666623 4.324202 3.457068 5.600574 4.908996 12 C 4.715871 3.426563 3.126661 5.710670 3.562586 13 H 5.513765 4.049988 3.621222 6.435312 4.089525 14 C 4.715870 3.126659 3.426560 5.710669 2.907605 15 H 5.513762 3.621219 4.049984 6.435309 3.103510 16 C 4.199161 3.030513 3.605994 5.220372 2.906086 17 H 4.666618 3.457062 4.324197 5.600569 3.090101 18 C 3.535418 3.273753 3.576526 4.609944 3.595624 19 H 4.411760 4.340033 4.679094 5.450206 4.586439 20 H 2.741905 2.900524 3.388729 3.747454 3.332458 21 C 3.535418 3.576527 3.273753 4.609944 4.171438 22 H 2.741905 3.388728 2.900522 3.747453 4.210238 23 H 4.411759 4.679095 4.340033 5.450205 5.256377 6 7 8 9 10 6 H 0.000000 7 H 3.941815 0.000000 8 O 2.068918 2.084139 0.000000 9 O 3.322777 2.084139 2.331816 0.000000 10 C 2.906088 4.129191 3.386747 4.253668 0.000000 11 H 3.090106 4.601975 3.620828 4.981209 1.089131 12 C 2.907606 4.846617 3.966831 4.375411 1.341875 13 H 3.103512 5.761207 4.594374 5.178095 2.129750 14 C 3.562583 4.846616 4.375409 3.966831 2.439819 15 H 4.089520 5.761205 5.178091 4.594372 3.388914 16 C 4.084198 4.129189 4.253665 3.386744 2.840548 17 H 4.908991 4.601972 4.981205 3.620823 3.929540 18 C 4.171436 3.122814 3.705484 3.183318 2.574895 19 H 5.256375 3.806243 4.702228 4.099681 3.316225 20 H 4.210238 2.283624 3.309354 2.372075 3.316184 21 C 3.595623 3.122814 3.183318 3.705485 1.499401 22 H 3.332456 2.283624 2.372073 3.309354 2.123725 23 H 4.586439 3.806241 4.099680 4.702227 2.129955 11 12 13 14 15 11 H 0.000000 12 C 2.128605 0.000000 13 H 2.495989 1.087223 0.000000 14 C 3.444778 1.461721 2.181261 0.000000 15 H 4.301937 2.181261 2.446325 1.087223 0.000000 16 C 3.929540 2.439819 3.388914 1.341875 2.129750 17 H 5.018426 3.444778 4.301937 2.128605 2.495989 18 C 3.541093 2.919084 4.004321 2.503233 3.501548 19 H 4.206904 3.698087 4.757430 3.217337 4.131481 20 H 4.204416 3.697327 4.758347 3.214365 4.129802 21 C 2.190394 2.503233 3.501548 2.919084 4.004321 22 H 2.493331 3.214364 4.129801 3.697325 4.758345 23 H 2.506783 3.217338 4.131482 3.698088 4.757432 16 17 18 19 20 16 C 0.000000 17 H 1.089131 0.000000 18 C 1.499401 2.190394 0.000000 19 H 2.129955 2.506784 1.109942 0.000000 20 H 2.123725 2.493330 1.113201 1.771846 0.000000 21 C 2.574895 3.541093 1.542618 2.177282 2.182210 22 H 3.316183 4.204415 2.182210 2.886779 2.283667 23 H 3.316226 4.206906 2.177282 2.274435 2.886778 21 22 23 21 C 0.000000 22 H 1.113201 0.000000 23 H 1.109942 1.771846 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595426 0.9134341 0.8772588 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0644093935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552619335056E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970236 -0.000000001 -0.000033740 2 6 -0.001600060 -0.000000145 -0.000628495 3 6 -0.001600059 0.000000143 -0.000628494 4 1 -0.000085970 -0.000000001 0.000085754 5 1 -0.000136071 -0.000000274 -0.000055508 6 1 -0.000136071 0.000000274 -0.000055508 7 1 0.000002981 0.000000000 -0.000037148 8 8 -0.002081851 -0.000004236 -0.000817672 9 8 -0.002081857 0.000004235 -0.000817677 10 6 0.001643124 -0.000008016 0.000644412 11 1 0.000187791 0.000006948 0.000082574 12 6 0.001083037 -0.000004866 0.000339032 13 1 0.000082192 0.000000550 0.000022994 14 6 0.001083040 0.000004867 0.000339034 15 1 0.000082193 -0.000000550 0.000022995 16 6 0.001643130 0.000008018 0.000644415 17 1 0.000187792 -0.000006948 0.000082575 18 6 0.001195811 0.000004221 0.000378750 19 1 0.000051054 0.000002279 0.000047897 20 1 0.000101586 -0.000009414 -0.000021416 21 6 0.001195808 -0.000004220 0.000378747 22 1 0.000101585 0.000009415 -0.000021417 23 1 0.000051053 -0.000002280 0.000047896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081857 RMS 0.000648311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002979333 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95717 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442425 -0.000003 0.397392 2 6 0 -0.983248 0.672257 -1.234481 3 6 0 -0.983246 -0.672251 -1.234484 4 1 0 -3.513002 -0.000004 0.152417 5 1 0 -0.495978 1.449551 -1.781442 6 1 0 -0.495975 -1.449541 -1.781449 7 1 0 -2.190896 -0.000006 1.465056 8 8 0 -1.827636 -1.165961 -0.223766 9 8 0 -1.827638 1.165959 -0.223759 10 6 0 1.528000 -1.420314 0.335276 11 1 0 1.515025 -2.509269 0.349052 12 6 0 2.110547 -0.730865 -0.657574 13 1 0 2.605664 -1.223127 -1.491017 14 6 0 2.110545 0.730871 -0.657571 15 1 0 2.605658 1.223139 -1.491012 16 6 0 1.527995 1.420315 0.335282 17 1 0 1.515015 2.509270 0.349062 18 6 0 0.843846 0.771308 1.500966 19 1 0 1.316092 1.137500 2.436222 20 1 0 -0.205865 1.141112 1.528429 21 6 0 0.843848 -0.771315 1.500963 22 1 0 -0.205863 -1.141121 1.528421 23 1 0 1.316092 -1.137511 2.436217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290009 0.000000 3 C 2.290009 1.344508 0.000000 4 H 1.098247 2.962275 2.962276 0.000000 5 H 3.261469 1.068075 2.244690 3.865676 0.000000 6 H 3.261469 2.244690 1.068075 3.865676 2.899092 7 H 1.096893 3.032796 3.032796 1.863058 3.938745 8 O 1.457141 2.261322 1.406519 2.083609 3.322735 9 O 1.457141 1.406519 2.261322 2.083609 2.068844 10 C 4.217277 3.626204 3.054522 5.240460 4.100379 11 H 4.686167 4.344082 3.481893 5.622822 4.924977 12 C 4.730399 3.445742 3.147669 5.728398 3.579283 13 H 5.526782 4.066765 3.639992 6.452517 4.104600 14 C 4.730397 3.147667 3.445739 5.728397 2.928062 15 H 5.526780 3.639990 4.066761 6.452514 3.123421 16 C 4.217274 3.054519 3.626200 5.240458 2.928795 17 H 4.686163 3.481888 4.344077 5.622818 3.115469 18 C 3.551391 3.291011 3.592328 4.625541 3.609619 19 H 4.424613 4.356314 4.694277 5.461669 4.601050 20 H 2.753833 2.908233 3.395040 3.759350 3.336846 21 C 3.551391 3.592329 3.291011 4.625541 4.183486 22 H 2.753832 3.395039 2.908231 3.759349 4.213186 23 H 4.424612 4.694278 4.356314 5.461668 5.269263 6 7 8 9 10 6 H 0.000000 7 H 3.938745 0.000000 8 O 2.068844 2.084113 0.000000 9 O 3.322735 2.084113 2.331919 0.000000 10 C 2.928797 4.138100 3.411380 4.273364 0.000000 11 H 3.115474 4.612561 3.647736 5.000881 1.089119 12 C 2.928062 4.852024 3.985823 4.392658 1.341810 13 H 3.123423 5.765534 4.611218 5.193057 2.129691 14 C 3.579279 4.852023 4.392655 3.985822 2.439816 15 H 4.104595 5.765532 5.193054 4.611217 3.388882 16 C 4.100375 4.138098 4.273361 3.411378 2.840629 17 H 4.924971 4.612558 5.000877 3.647731 3.929630 18 C 4.183485 3.131434 3.723510 3.204256 2.574900 19 H 5.269262 3.812618 4.718526 4.118173 3.316820 20 H 4.213187 2.290528 3.320077 2.387662 3.315239 21 C 3.609618 3.131434 3.204256 3.723511 1.499364 22 H 3.336844 2.290528 2.387660 3.320077 2.123164 23 H 4.601050 3.812616 4.118172 4.718526 2.130455 11 12 13 14 15 11 H 0.000000 12 C 2.128536 0.000000 13 H 2.495898 1.087239 0.000000 14 C 3.444771 1.461736 2.181258 0.000000 15 H 4.301882 2.181258 2.446267 1.087239 0.000000 16 C 3.929630 2.439816 3.388882 1.341810 2.129691 17 H 5.018539 3.444771 4.301882 2.128536 2.495898 18 C 3.541126 2.918964 4.004215 2.503087 3.501438 19 H 4.206517 3.700476 4.760122 3.219947 4.134426 20 H 4.204483 3.694411 4.755142 3.211331 4.126550 21 C 2.190402 2.503087 3.501438 2.918964 4.004215 22 H 2.494834 3.211330 4.126549 3.694409 4.755140 23 H 2.505505 3.219948 4.134427 3.700478 4.760124 16 17 18 19 20 16 C 0.000000 17 H 1.089119 0.000000 18 C 1.499364 2.190402 0.000000 19 H 2.130455 2.505505 1.109872 0.000000 20 H 2.123164 2.494833 1.113285 1.772133 0.000000 21 C 2.574900 3.541126 1.542623 2.177453 2.181749 22 H 3.315237 4.204481 2.181749 2.886618 2.282233 23 H 3.316822 4.206518 2.177453 2.275011 2.886617 21 22 23 21 C 0.000000 22 H 1.113285 0.000000 23 H 1.109872 1.772133 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579798 0.9048371 0.8696940 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5179657943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556363010688E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923921 -0.000000001 -0.000054126 2 6 -0.001393505 0.000000195 -0.000496756 3 6 -0.001393507 -0.000000197 -0.000496757 4 1 -0.000079569 0.000000000 0.000069049 5 1 -0.000117430 -0.000000174 -0.000043036 6 1 -0.000117431 0.000000174 -0.000043036 7 1 -0.000007891 0.000000000 -0.000034597 8 8 -0.001890814 -0.000003381 -0.000708166 9 8 -0.001890819 0.000003380 -0.000708171 10 6 0.001412041 -0.000005928 0.000517608 11 1 0.000153658 0.000004644 0.000063384 12 6 0.001051944 -0.000002364 0.000321096 13 1 0.000084367 0.000000414 0.000024307 14 6 0.001051946 0.000002365 0.000321098 15 1 0.000084367 -0.000000414 0.000024307 16 6 0.001412046 0.000005929 0.000517611 17 1 0.000153659 -0.000004644 0.000063385 18 6 0.001063054 0.000003178 0.000307359 19 1 0.000051894 0.000001713 0.000038007 20 1 0.000090482 -0.000007300 -0.000013965 21 6 0.001063050 -0.000003177 0.000307356 22 1 0.000090482 0.000007301 -0.000013965 23 1 0.000051894 -0.000001713 0.000038007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890819 RMS 0.000576331 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807955 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21484 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450384 -0.000003 0.396824 2 6 0 -0.994745 0.672250 -1.238362 3 6 0 -0.994743 -0.672244 -1.238365 4 1 0 -3.522434 -0.000004 0.158609 5 1 0 -0.507275 1.449499 -1.785230 6 1 0 -0.507271 -1.449489 -1.785238 7 1 0 -2.192026 -0.000006 1.462900 8 8 0 -1.839529 -1.166009 -0.228137 9 8 0 -1.839532 1.166008 -0.228131 10 6 0 1.539588 -1.420345 0.339356 11 1 0 1.529692 -2.509299 0.354886 12 6 0 2.119679 -0.730870 -0.654837 13 1 0 2.614619 -1.223102 -1.488423 14 6 0 2.119676 0.730876 -0.654834 15 1 0 2.614614 1.223113 -1.488419 16 6 0 1.539583 1.420346 0.339362 17 1 0 1.529682 2.509299 0.354896 18 6 0 0.852686 0.771311 1.503373 19 1 0 1.321681 1.137736 2.440110 20 1 0 -0.197415 1.140458 1.527034 21 6 0 0.852688 -0.771318 1.503369 22 1 0 -0.197413 -1.140467 1.527026 23 1 0 1.321681 -1.137747 2.440105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290118 0.000000 3 C 2.290118 1.344494 0.000000 4 H 1.098197 2.965243 2.965243 0.000000 5 H 3.261608 1.068086 2.244656 3.869206 0.000000 6 H 3.261608 2.244656 1.068086 3.869206 2.898988 7 H 1.096935 3.030218 3.030218 1.863105 3.935708 8 O 1.457151 2.261286 1.406424 2.083581 3.322698 9 O 1.457151 1.406424 2.261286 2.083581 2.068776 10 C 4.235629 3.645681 3.077612 5.260618 4.115764 11 H 4.705244 4.362737 3.505138 5.644383 4.939778 12 C 4.746118 3.465383 3.169159 5.747112 3.596204 13 H 5.541154 4.084409 3.659709 6.470866 4.120329 14 C 4.746116 3.169157 3.465381 5.747110 2.948743 15 H 5.541151 3.659706 4.084405 6.470863 3.144127 16 C 4.235626 3.077609 3.645678 5.260616 2.950317 17 H 4.705240 3.505132 4.362731 5.644378 3.138871 18 C 3.567863 3.307555 3.607489 4.641658 3.622753 19 H 4.438236 4.371917 4.708825 5.474043 4.614734 20 H 2.766568 2.915882 3.401331 3.772133 3.341050 21 C 3.567863 3.607490 3.307555 4.641658 4.194807 22 H 2.766567 3.401330 2.915880 3.772133 4.216038 23 H 4.438235 4.708825 4.371917 5.474041 5.281323 6 7 8 9 10 6 H 0.000000 7 H 3.935708 0.000000 8 O 2.068776 2.084088 0.000000 9 O 3.322698 2.084088 2.332017 0.000000 10 C 2.950319 4.147850 3.435865 4.292984 0.000000 11 H 3.138876 4.623356 3.673689 5.019906 1.089110 12 C 2.948743 4.858988 4.005839 4.410847 1.341753 13 H 3.144129 5.771491 4.629365 5.209188 2.129641 14 C 3.596200 4.858987 4.410845 4.005839 2.439809 15 H 4.120324 5.771489 5.209185 4.629363 3.388851 16 C 4.115761 4.147848 4.292981 3.435863 2.840690 17 H 4.939773 4.623353 5.019901 3.673685 3.929687 18 C 4.194806 3.141152 3.741572 3.225202 2.574903 19 H 5.281322 3.820410 4.734980 4.136856 3.317292 20 H 4.216038 2.298531 3.331209 2.403706 3.314434 21 C 3.622753 3.141152 3.225202 3.741573 1.499331 22 H 3.341047 2.298531 2.403705 3.331209 2.122749 23 H 4.614734 3.820408 4.136855 4.734980 2.130843 11 12 13 14 15 11 H 0.000000 12 C 2.128482 0.000000 13 H 2.495828 1.087255 0.000000 14 C 3.444757 1.461746 2.181254 0.000000 15 H 4.301829 2.181254 2.446215 1.087255 0.000000 16 C 3.929687 2.439809 3.388851 1.341753 2.129641 17 H 5.018598 3.444757 4.301829 2.128482 2.495828 18 C 3.541152 2.918850 4.004114 2.502949 3.501332 19 H 4.206221 3.702322 4.762207 3.221958 4.136702 20 H 4.204468 3.692066 4.752571 3.208928 4.123990 21 C 2.190417 2.502949 3.501332 2.918850 4.004114 22 H 2.496098 3.208927 4.123989 3.692064 4.752569 23 H 2.504509 3.221959 4.136703 3.702324 4.762209 16 17 18 19 20 16 C 0.000000 17 H 1.089110 0.000000 18 C 1.499331 2.190417 0.000000 19 H 2.130843 2.504509 1.109820 0.000000 20 H 2.122749 2.496097 1.113347 1.772390 0.000000 21 C 2.574903 3.541152 1.542629 2.177596 2.181321 22 H 3.314432 4.204466 2.181321 2.886447 2.280925 23 H 3.317294 4.206222 2.177596 2.275483 2.886445 21 22 23 21 C 0.000000 22 H 1.113347 0.000000 23 H 1.109820 1.772390 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568250 0.8962730 0.8620461 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9741421900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559677853143E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880477 0.000000000 -0.000071933 2 6 -0.001210677 0.000000464 -0.000383535 3 6 -0.001210676 -0.000000466 -0.000383532 4 1 -0.000074362 0.000000000 0.000053194 5 1 -0.000100871 -0.000000102 -0.000032221 6 1 -0.000100871 0.000000102 -0.000032221 7 1 -0.000018092 0.000000000 -0.000031210 8 8 -0.001707259 -0.000002464 -0.000604042 9 8 -0.001707264 0.000002463 -0.000604046 10 6 0.001217491 -0.000004708 0.000412539 11 1 0.000126342 0.000002900 0.000048258 12 6 0.001011967 -0.000000704 0.000299687 13 1 0.000084971 0.000000318 0.000024877 14 6 0.001011969 0.000000706 0.000299688 15 1 0.000084972 -0.000000318 0.000024878 16 6 0.001217494 0.000004710 0.000412540 17 1 0.000126343 -0.000002900 0.000048259 18 6 0.000935052 0.000002424 0.000239841 19 1 0.000049638 0.000001227 0.000029625 20 1 0.000079811 -0.000005601 -0.000010054 21 6 0.000935050 -0.000002423 0.000239839 22 1 0.000079811 0.000005602 -0.000010055 23 1 0.000049636 -0.000001228 0.000029625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707264 RMS 0.000511687 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625908 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47251 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458952 -0.000003 0.396021 2 6 0 -1.006011 0.672245 -1.241695 3 6 0 -1.006009 -0.672239 -1.241699 4 1 0 -3.532275 -0.000004 0.163839 5 1 0 -0.518200 1.449454 -1.788338 6 1 0 -0.518196 -1.449445 -1.788345 7 1 0 -2.194501 -0.000006 1.460638 8 8 0 -1.851630 -1.166053 -0.232315 9 8 0 -1.851633 1.166051 -0.232309 10 6 0 1.550904 -1.420369 0.343000 11 1 0 1.543377 -2.509314 0.359873 12 6 0 2.129547 -0.730873 -0.651956 13 1 0 2.624710 -1.223079 -1.485446 14 6 0 2.129544 0.730879 -0.651953 15 1 0 2.624705 1.223091 -1.485441 16 6 0 1.550899 1.420370 0.343006 17 1 0 1.543367 2.509315 0.359883 18 6 0 0.861421 0.771315 1.505442 19 1 0 1.327536 1.137925 2.443500 20 1 0 -0.189007 1.139865 1.525751 21 6 0 0.861422 -0.771321 1.505438 22 1 0 -0.189005 -1.139873 1.525743 23 1 0 1.327536 -1.137935 2.443495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290212 0.000000 3 C 2.290212 1.344484 0.000000 4 H 1.098149 2.968073 2.968073 0.000000 5 H 3.261728 1.068097 2.244628 3.872541 0.000000 6 H 3.261728 2.244628 1.068097 3.872541 2.898899 7 H 1.096970 3.027712 3.027712 1.863149 3.932781 8 O 1.457161 2.261252 1.406336 2.083549 3.322668 9 O 1.457161 1.406336 2.261252 2.083549 2.068716 10 C 4.254315 3.664438 3.099802 5.280932 4.130337 11 H 4.724043 4.380264 3.526931 5.665448 4.953459 12 C 4.763061 3.485435 3.191073 5.766795 3.613275 13 H 5.556928 4.102901 3.680347 6.490340 4.136673 14 C 4.763059 3.191072 3.485432 5.766793 2.969557 15 H 5.556926 3.680345 4.102898 6.490338 3.165570 16 C 4.254313 3.099799 3.664435 5.280930 2.970630 17 H 4.724039 3.526926 4.380259 5.665444 3.160414 18 C 3.584776 3.323233 3.621868 4.658261 3.634861 19 H 4.452475 4.386680 4.722586 5.487212 4.627336 20 H 2.779971 2.923170 3.407344 3.785703 3.344757 21 C 3.584776 3.621868 3.323233 4.658261 4.205254 22 H 2.779970 3.407343 2.923168 3.785702 4.218544 23 H 4.452474 4.722586 4.386679 5.487210 5.292423 6 7 8 9 10 6 H 0.000000 7 H 3.932781 0.000000 8 O 2.068716 2.084063 0.000000 9 O 3.322668 2.084063 2.332104 0.000000 10 C 2.970632 4.158679 3.460188 4.312518 0.000000 11 H 3.160419 4.634657 3.698798 5.038361 1.089101 12 C 2.969557 4.867712 4.026816 4.429923 1.341704 13 H 3.165572 5.779283 4.648785 5.226465 2.129600 14 C 3.613271 4.867711 4.429921 4.026816 2.439801 15 H 4.136668 5.779282 5.226462 4.648784 3.388824 16 C 4.130333 4.158677 4.312515 3.460186 2.840740 17 H 4.953454 4.634654 5.038356 3.698794 3.929728 18 C 4.205253 3.152079 3.759500 3.245960 2.574906 19 H 5.292421 3.829576 4.751357 4.155461 3.317659 20 H 4.218545 2.307716 3.342509 2.419873 3.313757 21 C 3.634860 3.152079 3.245960 3.759501 1.499304 22 H 3.344754 2.307716 2.419871 3.342509 2.122461 23 H 4.627336 3.829574 4.155460 4.751357 2.131137 11 12 13 14 15 11 H 0.000000 12 C 2.128438 0.000000 13 H 2.495773 1.087271 0.000000 14 C 3.444741 1.461752 2.181250 0.000000 15 H 4.301779 2.181250 2.446170 1.087271 0.000000 16 C 3.929728 2.439801 3.388824 1.341704 2.129600 17 H 5.018629 3.444741 4.301779 2.128438 2.495773 18 C 3.541175 2.918746 4.004023 2.502824 3.501236 19 H 4.206001 3.703711 4.763781 3.223466 4.138415 20 H 4.204394 3.690225 4.750559 3.207077 4.122036 21 C 2.190434 2.502824 3.501236 2.918746 4.004024 22 H 2.497152 3.207076 4.122035 3.690223 4.750557 23 H 2.503747 3.223467 4.138416 3.703713 4.763784 16 17 18 19 20 16 C 0.000000 17 H 1.089101 0.000000 18 C 1.499304 2.190434 0.000000 19 H 2.131136 2.503748 1.109783 0.000000 20 H 2.122462 2.497151 1.113391 1.772616 0.000000 21 C 2.574906 3.541175 1.542636 2.177715 2.180927 22 H 3.313756 4.204392 2.180928 2.886267 2.279738 23 H 3.317661 4.206003 2.177715 2.275860 2.886265 21 22 23 21 C 0.000000 22 H 1.113391 0.000000 23 H 1.109783 1.772616 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561029 0.8877673 0.8543371 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4349108679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562612897908E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839229 -0.000000001 -0.000086968 2 6 -0.001048864 0.000000668 -0.000286258 3 6 -0.001048865 -0.000000670 -0.000286259 4 1 -0.000070154 0.000000000 0.000038568 5 1 -0.000086186 -0.000000061 -0.000022856 6 1 -0.000086187 0.000000061 -0.000022856 7 1 -0.000027268 0.000000000 -0.000027255 8 8 -0.001533873 -0.000001679 -0.000507416 9 8 -0.001533878 0.000001678 -0.000507422 10 6 0.001054594 -0.000003841 0.000326113 11 1 0.000104764 0.000001703 0.000036513 12 6 0.000965066 0.000000224 0.000276235 13 1 0.000084223 0.000000263 0.000024894 14 6 0.000965067 -0.000000223 0.000276235 15 1 0.000084224 -0.000000263 0.000024894 16 6 0.001054598 0.000003842 0.000326115 17 1 0.000104765 -0.000001703 0.000036514 18 6 0.000813728 0.000001929 0.000176970 19 1 0.000045131 0.000000824 0.000022530 20 1 0.000069745 -0.000004285 -0.000008894 21 6 0.000813724 -0.000001928 0.000176967 22 1 0.000069745 0.000004286 -0.000008894 23 1 0.000045130 -0.000000824 0.000022530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533878 RMS 0.000453883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002397248 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73019 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468171 -0.000003 0.394965 2 6 0 -1.017011 0.672241 -1.244441 3 6 0 -1.017009 -0.672236 -1.244445 4 1 0 -3.542551 -0.000004 0.167942 5 1 0 -0.528698 1.449417 -1.790706 6 1 0 -0.528694 -1.449408 -1.790713 7 1 0 -2.198509 -0.000006 1.458303 8 8 0 -1.863884 -1.166090 -0.236245 9 8 0 -1.863886 1.166088 -0.236239 10 6 0 1.562004 -1.420390 0.346225 11 1 0 1.556267 -2.509323 0.364109 12 6 0 2.140126 -0.730875 -0.648964 13 1 0 2.635922 -1.223059 -1.482110 14 6 0 2.140123 0.730881 -0.648961 15 1 0 2.635917 1.223071 -1.482106 16 6 0 1.561999 1.420391 0.346231 17 1 0 1.556257 2.509324 0.364119 18 6 0 0.869956 0.771318 1.507102 19 1 0 1.333400 1.138073 2.446397 20 1 0 -0.180748 1.139328 1.524327 21 6 0 0.869958 -0.771325 1.507099 22 1 0 -0.180746 -1.139336 1.524319 23 1 0 1.333399 -1.138084 2.446393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290290 0.000000 3 C 2.290290 1.344477 0.000000 4 H 1.098104 2.970705 2.970705 0.000000 5 H 3.261830 1.068109 2.244607 3.875620 0.000000 6 H 3.261830 2.244607 1.068109 3.875620 2.898825 7 H 1.096998 3.025339 3.025339 1.863191 3.930032 8 O 1.457171 2.261220 1.406256 2.083518 3.322642 9 O 1.457171 1.406256 2.261220 2.083518 2.068665 10 C 4.273428 3.682478 3.121102 5.301487 4.144068 11 H 4.742756 4.396765 3.547405 5.686220 4.966078 12 C 4.781250 3.505829 3.213337 5.787427 3.630408 13 H 5.574140 4.122205 3.701864 6.510919 4.153574 14 C 4.781249 3.213336 3.505827 5.787426 2.990397 15 H 5.574138 3.701862 4.122201 6.510916 3.187672 16 C 4.273425 3.121099 3.682475 5.301484 2.989708 17 H 4.742752 3.547400 4.396760 5.686216 3.180206 18 C 3.602066 3.337882 3.635313 4.675308 3.645764 19 H 4.467161 4.400423 4.735394 5.501043 4.638684 20 H 2.793893 2.929775 3.412798 3.799944 3.347636 21 C 3.602066 3.635313 3.337881 4.675308 4.214670 22 H 2.793892 3.412797 2.929773 3.799943 4.220439 23 H 4.467160 4.735394 4.400422 5.501041 5.302412 6 7 8 9 10 6 H 0.000000 7 H 3.930032 0.000000 8 O 2.068665 2.084039 0.000000 9 O 3.322642 2.084039 2.332178 0.000000 10 C 2.989710 4.170811 3.484343 4.331958 0.000000 11 H 3.180211 4.646748 3.723188 5.056334 1.089095 12 C 2.990398 4.878370 4.048684 4.449823 1.341662 13 H 3.187674 5.789094 4.669441 5.244854 2.129566 14 C 3.630405 4.878369 4.449821 4.048683 2.439792 15 H 4.153570 5.789093 5.244851 4.669439 3.388801 16 C 4.144065 4.170809 4.331955 3.484341 2.840781 17 H 4.966073 4.646745 5.056329 3.723183 3.929759 18 C 4.214669 3.164301 3.777127 3.266340 2.574908 19 H 5.302411 3.840043 4.767427 4.173723 3.317939 20 H 4.220440 2.318145 3.353731 2.435829 3.313196 21 C 3.645763 3.164301 3.266340 3.777128 1.499281 22 H 3.347634 2.318145 2.435827 3.353730 2.122281 23 H 4.638683 3.840041 4.173721 4.767427 2.131352 11 12 13 14 15 11 H 0.000000 12 C 2.128400 0.000000 13 H 2.495728 1.087287 0.000000 14 C 3.444724 1.461756 2.181247 0.000000 15 H 4.301734 2.181247 2.446130 1.087287 0.000000 16 C 3.929759 2.439792 3.388801 1.341662 2.129566 17 H 5.018647 3.444724 4.301734 2.128400 2.495728 18 C 3.541195 2.918653 4.003944 2.502712 3.501152 19 H 4.205841 3.704732 4.764943 3.224570 4.139676 20 H 4.204281 3.688808 4.749018 3.205691 4.120589 21 C 2.190453 2.502712 3.501152 2.918653 4.003944 22 H 2.498032 3.205690 4.120588 3.688806 4.749016 23 H 2.503173 3.224571 4.139677 3.704733 4.764946 16 17 18 19 20 16 C 0.000000 17 H 1.089095 0.000000 18 C 1.499281 2.190453 0.000000 19 H 2.131352 2.503173 1.109759 0.000000 20 H 2.122281 2.498031 1.113421 1.772811 0.000000 21 C 2.574908 3.541195 1.542643 2.177811 2.180567 22 H 3.313194 4.204279 2.180567 2.886080 2.278664 23 H 3.317941 4.205843 2.177811 2.276157 2.886079 21 22 23 21 C 0.000000 22 H 1.113421 0.000000 23 H 1.109759 1.772811 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558407 0.8793460 0.8465898 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9023762132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565212579141E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000799487 -0.000000001 -0.000099060 2 6 -0.000905725 0.000000830 -0.000202729 3 6 -0.000905721 -0.000000832 -0.000202725 4 1 -0.000066668 0.000000000 0.000025473 5 1 -0.000073182 -0.000000056 -0.000014742 6 1 -0.000073180 0.000000056 -0.000014741 7 1 -0.000035162 0.000000000 -0.000023048 8 8 -0.001372678 -0.000001091 -0.000419740 9 8 -0.001372677 0.000001090 -0.000419741 10 6 0.000918360 -0.000003029 0.000255306 11 1 0.000087837 0.000000961 0.000027487 12 6 0.000913507 0.000000560 0.000252043 13 1 0.000082389 0.000000248 0.000024539 14 6 0.000913509 -0.000000559 0.000252044 15 1 0.000082389 -0.000000248 0.000024539 16 6 0.000918361 0.000003030 0.000255306 17 1 0.000087836 -0.000000961 0.000027487 18 6 0.000700570 0.000001649 0.000119339 19 1 0.000039166 0.000000496 0.000016520 20 1 0.000060411 -0.000003304 -0.000009707 21 6 0.000700567 -0.000001648 0.000119336 22 1 0.000060411 0.000003304 -0.000009707 23 1 0.000039166 -0.000000496 0.000016520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372678 RMS 0.000402472 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002112014 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98785 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478072 -0.000003 0.393643 2 6 0 -1.027703 0.672238 -1.246555 3 6 0 -1.027701 -0.672233 -1.246559 4 1 0 -3.553281 -0.000004 0.170781 5 1 0 -0.538701 1.449386 -1.792269 6 1 0 -0.538698 -1.449377 -1.792277 7 1 0 -2.204195 -0.000006 1.455925 8 8 0 -1.876241 -1.166120 -0.239877 9 8 0 -1.876244 1.166118 -0.239871 10 6 0 1.572939 -1.420409 0.349046 11 1 0 1.568538 -2.509330 0.367684 12 6 0 2.151383 -0.730875 -0.645894 13 1 0 2.648235 -1.223042 -1.478443 14 6 0 2.151380 0.730882 -0.645892 15 1 0 2.648230 1.223054 -1.478438 16 6 0 1.572934 1.420409 0.349052 17 1 0 1.568529 2.509330 0.367694 18 6 0 0.878199 0.771322 1.508281 19 1 0 1.339021 1.138189 2.448803 20 1 0 -0.172743 1.138841 1.522514 21 6 0 0.878200 -0.771328 1.508277 22 1 0 -0.172741 -1.138850 1.522506 23 1 0 1.339021 -1.138199 2.448799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290356 0.000000 3 C 2.290356 1.344471 0.000000 4 H 1.098062 2.973095 2.973096 0.000000 5 H 3.261917 1.068122 2.244591 3.878400 0.000000 6 H 3.261917 2.244591 1.068122 3.878401 2.898763 7 H 1.097020 3.023152 3.023152 1.863231 3.927515 8 O 1.457181 2.261190 1.406184 2.083489 3.322621 9 O 1.457181 1.406184 2.261190 2.083489 2.068623 10 C 4.293044 3.699791 3.141504 5.322354 4.156920 11 H 4.761559 4.412325 3.566674 5.706883 4.977679 12 C 4.800695 3.526487 3.235864 5.808986 3.647502 13 H 5.592813 4.142268 3.724201 6.532577 4.170962 14 C 4.800693 3.235862 3.526484 5.808985 3.011141 15 H 5.592811 3.724198 4.142264 6.532575 3.210335 16 C 4.293042 3.141502 3.699787 5.322352 3.007507 17 H 4.761555 3.566669 4.412320 5.706879 3.198334 18 C 3.619657 3.351328 3.647663 4.692746 3.655272 19 H 4.482116 4.412954 4.747073 5.515386 4.648589 20 H 2.808177 2.935374 3.417412 3.814733 3.349351 21 C 3.619657 3.647664 3.351328 4.692746 4.222889 22 H 2.808176 3.417411 2.935371 3.814732 4.221448 23 H 4.482115 4.747073 4.412954 5.515385 5.311130 6 7 8 9 10 6 H 0.000000 7 H 3.927515 0.000000 8 O 2.068623 2.084016 0.000000 9 O 3.322621 2.084016 2.332238 0.000000 10 C 3.007509 4.184431 3.508324 4.351299 0.000000 11 H 3.198339 4.659881 3.746978 5.073910 1.089089 12 C 3.011141 4.891102 4.071369 4.470483 1.341626 13 H 3.210337 5.801070 4.691287 5.264319 2.129538 14 C 3.647499 4.891101 4.470481 4.071368 2.439785 15 H 4.170958 5.801068 5.264316 4.691285 3.388782 16 C 4.156916 4.184429 4.351296 3.508322 2.840818 17 H 4.977674 4.659878 5.073905 3.746974 3.929786 18 C 4.222888 3.177867 3.794295 3.286161 2.574912 19 H 5.311128 3.851711 4.782965 4.191382 3.318150 20 H 4.221449 2.329851 3.364636 2.451257 3.312731 21 C 3.655271 3.177867 3.286161 3.794296 1.499261 22 H 3.349348 2.329851 2.451255 3.364635 2.122187 23 H 4.648589 3.851709 4.191380 4.782965 2.131506 11 12 13 14 15 11 H 0.000000 12 C 2.128368 0.000000 13 H 2.495690 1.087303 0.000000 14 C 3.444708 1.461758 2.181244 0.000000 15 H 4.301696 2.181244 2.446095 1.087303 0.000000 16 C 3.929786 2.439785 3.388782 1.341626 2.129538 17 H 5.018660 3.444708 4.301696 2.128368 2.495690 18 C 3.541215 2.918572 4.003877 2.502615 3.501080 19 H 4.205725 3.705467 4.765786 3.225362 4.140587 20 H 4.204146 3.687736 4.747857 3.204678 4.119550 21 C 2.190472 2.502615 3.501080 2.918572 4.003877 22 H 2.498776 3.204677 4.119549 3.687734 4.747855 23 H 2.502741 3.225363 4.140588 3.705469 4.765788 16 17 18 19 20 16 C 0.000000 17 H 1.089089 0.000000 18 C 1.499261 2.190472 0.000000 19 H 2.131506 2.502742 1.109744 0.000000 20 H 2.122187 2.498775 1.113441 1.772976 0.000000 21 C 2.574912 3.541215 1.542650 2.177889 2.180236 22 H 3.312730 4.204144 2.180237 2.885889 2.277691 23 H 3.318152 4.205727 2.177889 2.276388 2.885887 21 22 23 21 C 0.000000 22 H 1.113441 0.000000 23 H 1.109744 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560680 0.8710363 0.8388285 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3788138976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567517394482E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760664 -0.000000001 -0.000108151 2 6 -0.000779255 0.000000943 -0.000131094 3 6 -0.000779264 -0.000000945 -0.000131102 4 1 -0.000063587 0.000000000 0.000014123 5 1 -0.000061697 -0.000000088 -0.000007711 6 1 -0.000061699 0.000000088 -0.000007713 7 1 -0.000041620 0.000000000 -0.000018922 8 8 -0.001224950 -0.000000678 -0.000341781 9 8 -0.001224958 0.000000677 -0.000341789 10 6 0.000803994 -0.000002129 0.000197304 11 1 0.000074539 0.000000555 0.000020580 12 6 0.000859609 0.000000450 0.000228260 13 1 0.000079759 0.000000276 0.000023988 14 6 0.000859608 -0.000000449 0.000228260 15 1 0.000079760 -0.000000276 0.000023988 16 6 0.000803998 0.000002130 0.000197306 17 1 0.000074541 -0.000000554 0.000020580 18 6 0.000596614 0.000001549 0.000067329 19 1 0.000032428 0.000000226 0.000011395 20 1 0.000051902 -0.000002599 -0.000011786 21 6 0.000596613 -0.000001548 0.000067328 22 1 0.000051902 0.000002600 -0.000011786 23 1 0.000032428 -0.000000226 0.000011394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224958 RMS 0.000357031 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813564 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24552 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488671 -0.000003 0.392053 2 6 0 -1.038035 0.672236 -1.247990 3 6 0 -1.038034 -0.672231 -1.247993 4 1 0 -3.564474 -0.000004 0.172263 5 1 0 -0.548136 1.449361 -1.792959 6 1 0 -0.548132 -1.449351 -1.792966 7 1 0 -2.211659 -0.000006 1.453538 8 8 0 -1.888656 -1.166143 -0.243171 9 8 0 -1.888659 1.166141 -0.243165 10 6 0 1.583744 -1.420425 0.351474 11 1 0 1.580339 -2.509335 0.370675 12 6 0 2.163284 -0.730876 -0.642775 13 1 0 2.661625 -1.223026 -1.474463 14 6 0 2.163281 0.730882 -0.642772 15 1 0 2.661620 1.223038 -1.474459 16 6 0 1.583739 1.420426 0.351480 17 1 0 1.580330 2.509336 0.370685 18 6 0 0.886057 0.771325 1.508908 19 1 0 1.344165 1.138278 2.450713 20 1 0 -0.165092 1.138399 1.520082 21 6 0 0.886059 -0.771332 1.508904 22 1 0 -0.165090 -1.138407 1.520074 23 1 0 1.344165 -1.138288 2.450708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290412 0.000000 3 C 2.290412 1.344467 0.000000 4 H 1.098026 2.975218 2.975218 0.000000 5 H 3.261994 1.068136 2.244580 3.880858 0.000000 6 H 3.261994 2.244580 1.068136 3.880858 2.898712 7 H 1.097035 3.021184 3.021184 1.863269 3.925266 8 O 1.457192 2.261162 1.406121 2.083467 3.322604 9 O 1.457192 1.406121 2.261162 2.083467 2.068593 10 C 4.313213 3.716348 3.160982 5.343582 4.168834 11 H 4.780590 4.427003 3.584817 5.727584 4.988285 12 C 4.821382 3.547316 3.258552 5.831439 3.664444 13 H 5.612950 4.163027 3.747284 6.555288 4.188753 14 C 4.821381 3.258551 3.547314 5.831438 3.031653 15 H 5.612948 3.747281 4.163024 6.555286 3.233449 16 C 4.313211 3.160980 3.716345 5.343580 3.023962 17 H 4.780586 3.584812 4.426998 5.727580 3.214851 18 C 3.637458 3.363397 3.658755 4.710499 3.663191 19 H 4.497154 4.424079 4.757440 5.530078 4.656858 20 H 2.822663 2.939652 3.420913 3.829932 3.349575 21 C 3.637458 3.658755 3.363396 4.710499 4.229738 22 H 2.822662 3.420912 2.939650 3.829931 4.221309 23 H 4.497153 4.757441 4.424078 5.530076 5.318405 6 7 8 9 10 6 H 0.000000 7 H 3.925266 0.000000 8 O 2.068593 2.083993 0.000000 9 O 3.322604 2.083993 2.332284 0.000000 10 C 3.023964 4.199669 3.532113 4.370527 0.000000 11 H 3.214856 4.674246 3.770265 5.091156 1.089085 12 C 3.031654 4.905999 4.094797 4.491837 1.341595 13 H 3.233451 5.815313 4.714274 5.284818 2.129517 14 C 3.664441 4.905998 4.491835 4.094796 2.439778 15 H 4.188749 5.815312 5.284815 4.714272 3.388768 16 C 4.168830 4.199668 4.370524 3.532112 2.840851 17 H 4.988280 4.674243 5.091152 3.770261 3.929810 18 C 4.229737 3.192783 3.810853 3.305252 2.574915 19 H 5.318404 3.864445 4.797760 4.208195 3.318307 20 H 4.221310 2.342826 3.375003 2.465865 3.312348 21 C 3.663190 3.192783 3.305251 3.810853 1.499244 22 H 3.349573 2.342826 2.465863 3.375003 2.122164 23 H 4.656857 3.864444 4.208193 4.797760 2.131615 11 12 13 14 15 11 H 0.000000 12 C 2.128339 0.000000 13 H 2.495657 1.087318 0.000000 14 C 3.444693 1.461758 2.181242 0.000000 15 H 4.301662 2.181242 2.446064 1.087318 0.000000 16 C 3.929810 2.439778 3.388768 1.341595 2.129517 17 H 5.018671 3.444693 4.301662 2.128339 2.495657 18 C 3.541233 2.918502 4.003821 2.502532 3.501021 19 H 4.205641 3.705990 4.766389 3.225922 4.141237 20 H 4.204002 3.686933 4.746995 3.203955 4.118827 21 C 2.190490 2.502532 3.501021 2.918502 4.003821 22 H 2.499416 3.203954 4.118826 3.686931 4.746992 23 H 2.502416 3.225923 4.141238 3.705991 4.766391 16 17 18 19 20 16 C 0.000000 17 H 1.089085 0.000000 18 C 1.499244 2.190490 0.000000 19 H 2.131615 2.502417 1.109736 0.000000 20 H 2.122164 2.499416 1.113455 1.773114 0.000000 21 C 2.574915 3.541233 1.542657 2.177952 2.179934 22 H 3.312347 4.204000 2.179934 2.885695 2.276806 23 H 3.318309 4.205643 2.177952 2.276566 2.885693 21 22 23 21 C 0.000000 22 H 1.113455 0.000000 23 H 1.109736 1.773114 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568153 0.8628677 0.8310798 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8666971677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569564378629E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.02D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722271 0.000000000 -0.000114268 2 6 -0.000667834 0.000001027 -0.000069860 3 6 -0.000667824 -0.000001029 -0.000069851 4 1 -0.000060596 -0.000000001 0.000004620 5 1 -0.000051600 -0.000000163 -0.000001621 6 1 -0.000051599 0.000000162 -0.000001620 7 1 -0.000046604 0.000000000 -0.000015190 8 8 -0.001091324 -0.000000352 -0.000273803 9 8 -0.001091321 0.000000351 -0.000273800 10 6 0.000707381 -0.000001062 0.000149719 11 1 0.000063999 0.000000373 0.000015281 12 6 0.000805311 0.000000012 0.000205757 13 1 0.000076574 0.000000343 0.000023380 14 6 0.000805313 -0.000000010 0.000205758 15 1 0.000076574 -0.000000343 0.000023380 16 6 0.000707381 0.000001063 0.000149720 17 1 0.000063998 -0.000000373 0.000015281 18 6 0.000502466 0.000001602 0.000021135 19 1 0.000025462 -0.000000002 0.000006974 20 1 0.000044296 -0.000002119 -0.000014547 21 6 0.000502463 -0.000001601 0.000021133 22 1 0.000044295 0.000002120 -0.000014549 23 1 0.000025460 0.000000001 0.000006974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091324 RMS 0.000317148 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614409 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50317 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499958 -0.000003 0.390199 2 6 0 -1.047950 0.672235 -1.248698 3 6 0 -1.047948 -0.672229 -1.248701 4 1 0 -3.576123 -0.000004 0.172340 5 1 0 -0.556918 1.449339 -1.792705 6 1 0 -0.556914 -1.449329 -1.792713 7 1 0 -2.220942 -0.000006 1.451169 8 8 0 -1.901083 -1.166160 -0.246096 9 8 0 -1.901086 1.166158 -0.246090 10 6 0 1.594440 -1.420440 0.353515 11 1 0 1.591782 -2.509341 0.373142 12 6 0 2.175789 -0.730876 -0.639632 13 1 0 2.676060 -1.223013 -1.470189 14 6 0 2.175786 0.730882 -0.639629 15 1 0 2.676055 1.223024 -1.470184 16 6 0 1.594435 1.420441 0.353521 17 1 0 1.591772 2.509341 0.373152 18 6 0 0.893443 0.771328 1.508922 19 1 0 1.348624 1.138347 2.452116 20 1 0 -0.157890 1.137995 1.516833 21 6 0 0.893444 -0.771335 1.508918 22 1 0 -0.157888 -1.138003 1.516825 23 1 0 1.348623 -1.138357 2.452111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290461 0.000000 3 C 2.290461 1.344464 0.000000 4 H 1.097996 2.977064 2.977064 0.000000 5 H 3.262065 1.068152 2.244572 3.882988 0.000000 6 H 3.262065 2.244572 1.068152 3.882988 2.898668 7 H 1.097045 3.019453 3.019453 1.863309 3.923302 8 O 1.457204 2.261137 1.406066 2.083451 3.322591 9 O 1.457204 1.406066 2.261137 2.083451 2.068574 10 C 4.333945 3.732104 3.179486 5.365182 4.179741 11 H 4.799937 4.440830 3.601878 5.748420 4.997894 12 C 4.843277 3.568217 3.281293 5.854738 3.681114 13 H 5.634532 4.184408 3.771029 6.579015 4.206855 14 C 4.843276 3.281292 3.568214 5.854737 3.051792 15 H 5.634530 3.771026 4.184404 6.579013 3.256893 16 C 4.333942 3.179483 3.732100 5.365180 3.038987 17 H 4.799933 3.601873 4.440825 5.748416 3.229770 18 C 3.655361 3.373914 3.668426 4.728470 3.669331 19 H 4.512086 4.433604 4.766318 5.544940 4.663294 20 H 2.837187 2.942329 3.423054 3.845390 3.348015 21 C 3.655361 3.668426 3.373913 4.728470 4.235051 22 H 2.837185 3.423052 2.942327 3.845389 4.219781 23 H 4.512085 4.766319 4.433604 5.544938 5.324070 6 7 8 9 10 6 H 0.000000 7 H 3.923301 0.000000 8 O 2.068574 2.083971 0.000000 9 O 3.322591 2.083971 2.332318 0.000000 10 C 3.038989 4.216588 3.555681 4.389614 0.000000 11 H 3.229775 4.689964 3.793111 5.108117 1.089081 12 C 3.051793 4.923094 4.118886 4.513814 1.341569 13 H 3.256895 5.831870 4.738341 5.306300 2.129501 14 C 3.681111 4.923093 4.513812 4.118886 2.439772 15 H 4.206850 5.831868 5.306296 4.738339 3.388757 16 C 4.179737 4.216586 4.389611 3.555679 2.840881 17 H 4.997889 4.689961 5.108113 3.793107 3.929831 18 C 4.235050 3.209001 3.826660 3.323455 2.574919 19 H 5.324069 3.878085 4.811621 4.223944 3.318424 20 H 4.219782 2.357020 3.384638 2.479400 3.312032 21 C 3.669330 3.209001 3.323454 3.826661 1.499229 22 H 3.348012 2.357019 2.479397 3.384637 2.122195 23 H 4.663294 3.878083 4.223942 4.811620 2.131690 11 12 13 14 15 11 H 0.000000 12 C 2.128312 0.000000 13 H 2.495630 1.087334 0.000000 14 C 3.444679 1.461758 2.181240 0.000000 15 H 4.301633 2.181240 2.446037 1.087334 0.000000 16 C 3.929831 2.439772 3.388757 1.341569 2.129501 17 H 5.018682 3.444679 4.301633 2.128312 2.495630 18 C 3.541251 2.918443 4.003776 2.502461 3.500973 19 H 4.205577 3.706359 4.766820 3.226315 4.141700 20 H 4.203859 3.686336 4.746359 3.203453 4.118343 21 C 2.190508 2.502461 3.500973 2.918443 4.003776 22 H 2.499984 3.203452 4.118341 3.686334 4.746357 23 H 2.502166 3.226316 4.141701 3.706361 4.766823 16 17 18 19 20 16 C 0.000000 17 H 1.089081 0.000000 18 C 1.499229 2.190508 0.000000 19 H 2.131689 2.502167 1.109733 0.000000 20 H 2.122195 2.499983 1.113467 1.773228 0.000000 21 C 2.574919 3.541251 1.542663 2.178002 2.179657 22 H 3.312030 4.203857 2.179657 2.885501 2.275998 23 H 3.318426 4.205579 2.178002 2.276704 2.885499 21 22 23 21 C 0.000000 22 H 1.113467 0.000000 23 H 1.109733 1.773228 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581119 0.8548720 0.8233734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3686687820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571387345366E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683988 -0.000000001 -0.000117582 2 6 -0.000570076 0.000001076 -0.000017801 3 6 -0.000570084 -0.000001077 -0.000017807 4 1 -0.000057432 0.000000001 -0.000003046 5 1 -0.000042785 -0.000000284 0.000003646 6 1 -0.000042785 0.000000284 0.000003646 7 1 -0.000050170 0.000000000 -0.000012093 8 8 -0.000971769 -0.000000014 -0.000215554 9 8 -0.000971774 0.000000013 -0.000215561 10 6 0.000624983 0.000000197 0.000110502 11 1 0.000055496 0.000000335 0.000011177 12 6 0.000752227 -0.000000684 0.000185229 13 1 0.000073061 0.000000456 0.000022843 14 6 0.000752225 0.000000685 0.000185228 15 1 0.000073062 -0.000000456 0.000022844 16 6 0.000624984 -0.000000196 0.000110503 17 1 0.000055498 -0.000000335 0.000011178 18 6 0.000418341 0.000001800 -0.000019237 19 1 0.000018674 -0.000000207 0.000003086 20 1 0.000037650 -0.000001822 -0.000017523 21 6 0.000418336 -0.000001800 -0.000019241 22 1 0.000037651 0.000001823 -0.000017523 23 1 0.000018674 0.000000207 0.000003086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971774 RMS 0.000282395 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688210 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76081 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511900 -0.000003 0.388098 2 6 0 -1.057388 0.672233 -1.248640 3 6 0 -1.057386 -0.672228 -1.248643 4 1 0 -3.588196 -0.000004 0.171014 5 1 0 -0.564969 1.449320 -1.791451 6 1 0 -0.564966 -1.449310 -1.791458 7 1 0 -2.232017 -0.000006 1.448846 8 8 0 -1.913476 -1.166171 -0.248632 9 8 0 -1.913479 1.166170 -0.248626 10 6 0 1.605024 -1.420453 0.355170 11 1 0 1.602933 -2.509346 0.375126 12 6 0 2.188852 -0.730875 -0.636483 13 1 0 2.691502 -1.223000 -1.465630 14 6 0 2.188849 0.730882 -0.636480 15 1 0 2.691497 1.223012 -1.465625 16 6 0 1.605019 1.420454 0.355176 17 1 0 1.602924 2.509346 0.375136 18 6 0 0.900276 0.771331 1.508270 19 1 0 1.352224 1.138400 2.452998 20 1 0 -0.151220 1.137623 1.512613 21 6 0 0.900277 -0.771338 1.508266 22 1 0 -0.151218 -1.137631 1.512604 23 1 0 1.352224 -1.138411 2.452993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290506 0.000000 3 C 2.290506 1.344461 0.000000 4 H 1.097970 2.978642 2.978642 0.000000 5 H 3.262133 1.068168 2.244566 3.884805 0.000000 6 H 3.262133 2.244566 1.068168 3.884805 2.898630 7 H 1.097051 3.017960 3.017960 1.863351 3.921621 8 O 1.457218 2.261114 1.406020 2.083443 3.322583 9 O 1.457218 1.406020 2.261114 2.083443 2.068565 10 C 4.355207 3.746996 3.196950 5.387126 4.189564 11 H 4.819628 4.453803 3.617862 5.769426 5.006484 12 C 4.866313 3.589084 3.303973 5.878818 3.697395 13 H 5.657510 4.206325 3.795339 6.603706 4.225170 14 C 4.866312 3.303972 3.589081 5.878817 3.071421 15 H 5.657508 3.795336 4.206321 6.603704 3.280541 16 C 4.355205 3.196947 3.746993 5.387124 3.052489 17 H 4.819624 3.617857 4.453798 5.769422 3.243072 18 C 3.673239 3.382724 3.676530 4.746535 3.673523 19 H 4.526724 4.441358 4.773546 5.559781 4.667724 20 H 2.851585 2.943169 3.423629 3.860944 3.344425 21 C 3.673239 3.676531 3.382724 4.746535 4.238679 22 H 2.851584 3.423627 2.943166 3.860942 4.216668 23 H 4.526722 4.773546 4.441357 5.559779 5.327971 6 7 8 9 10 6 H 0.000000 7 H 3.921621 0.000000 8 O 2.068565 2.083949 0.000000 9 O 3.322583 2.083948 2.332341 0.000000 10 C 3.052491 4.235172 3.578978 4.408521 0.000000 11 H 3.243076 4.707069 3.815537 5.124805 1.089077 12 C 3.071421 4.942352 4.143550 4.536335 1.341547 13 H 3.280543 5.850720 4.763417 5.328704 2.129492 14 C 3.697392 4.942351 4.536332 4.143550 2.439767 15 H 4.225165 5.850718 5.328701 4.763415 3.388750 16 C 4.189561 4.235170 4.408518 3.578976 2.840907 17 H 5.006479 4.707066 5.124801 3.815533 3.929851 18 C 4.238678 3.226414 3.841592 3.340629 2.574923 19 H 5.327970 3.892438 4.824381 4.238439 3.318511 20 H 4.216669 2.372336 3.393376 2.491653 3.311770 21 C 3.673522 3.226414 3.340628 3.841592 1.499216 22 H 3.344422 2.372336 2.491650 3.393375 2.122270 23 H 4.667723 3.892436 4.238437 4.824381 2.131740 11 12 13 14 15 11 H 0.000000 12 C 2.128288 0.000000 13 H 2.495606 1.087350 0.000000 14 C 3.444665 1.461757 2.181239 0.000000 15 H 4.301608 2.181239 2.446012 1.087350 0.000000 16 C 3.929851 2.439767 3.388750 1.341547 2.129492 17 H 5.018692 3.444665 4.301608 2.128288 2.495606 18 C 3.541268 2.918393 4.003739 2.502401 3.500935 19 H 4.205527 3.706619 4.767129 3.226590 4.142030 20 H 4.203726 3.685897 4.745897 3.203118 4.118038 21 C 2.190526 2.502401 3.500935 2.918393 4.003739 22 H 2.500501 3.203116 4.118037 3.685895 4.745895 23 H 2.501969 3.226591 4.142031 3.706621 4.767131 16 17 18 19 20 16 C 0.000000 17 H 1.089077 0.000000 18 C 1.499216 2.190526 0.000000 19 H 2.131740 2.501970 1.109733 0.000000 20 H 2.122270 2.500500 1.113478 1.773321 0.000000 21 C 2.574923 3.541268 1.542669 2.178043 2.179403 22 H 3.311769 4.203724 2.179403 2.885307 2.275255 23 H 3.318513 4.205529 2.178043 2.276811 2.885305 21 22 23 21 C 0.000000 22 H 1.113478 0.000000 23 H 1.109733 1.773321 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599826 0.8470824 0.8157417 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8874431349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573016943655E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645744 0.000000000 -0.000118432 2 6 -0.000484912 0.000001097 0.000025986 3 6 -0.000484902 -0.000001099 0.000025995 4 1 -0.000053925 -0.000000001 -0.000008970 5 1 -0.000035184 -0.000000454 0.000008165 6 1 -0.000035184 0.000000454 0.000008165 7 1 -0.000052446 0.000000001 -0.000009789 8 8 -0.000865703 0.000000428 -0.000166448 9 8 -0.000865701 -0.000000429 -0.000166446 10 6 0.000554127 0.000001663 0.000078095 11 1 0.000048505 0.000000389 0.000007965 12 6 0.000701397 -0.000001580 0.000167084 13 1 0.000069367 0.000000612 0.000022457 14 6 0.000701399 0.000001581 0.000167085 15 1 0.000069365 -0.000000612 0.000022456 16 6 0.000554126 -0.000001663 0.000078095 17 1 0.000048503 -0.000000388 0.000007964 18 6 0.000344137 0.000002129 -0.000053928 19 1 0.000012333 -0.000000410 -0.000000395 20 1 0.000031989 -0.000001659 -0.000020388 21 6 0.000344133 -0.000002128 -0.000053930 22 1 0.000031989 0.000001659 -0.000020389 23 1 0.000012332 0.000000410 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865703 RMS 0.000252316 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002207153 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01845 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524437 -0.000003 0.385774 2 6 0 -1.066294 0.672232 -1.247790 3 6 0 -1.066293 -0.672226 -1.247794 4 1 0 -3.600641 -0.000004 0.168338 5 1 0 -0.572222 1.449302 -1.789157 6 1 0 -0.572219 -1.449293 -1.789164 7 1 0 -2.244795 -0.000006 1.446589 8 8 0 -1.925791 -1.166178 -0.250768 9 8 0 -1.925794 1.166177 -0.250762 10 6 0 1.615481 -1.420465 0.356439 11 1 0 1.613823 -2.509350 0.376656 12 6 0 2.202421 -0.730875 -0.633341 13 1 0 2.707901 -1.222989 -1.460793 14 6 0 2.202419 0.730882 -0.633338 15 1 0 2.707896 1.223001 -1.460789 16 6 0 1.615476 1.420465 0.356445 17 1 0 1.613814 2.509351 0.376665 18 6 0 0.906487 0.771334 1.506915 19 1 0 1.354835 1.138441 2.453344 20 1 0 -0.145152 1.137281 1.507312 21 6 0 0.906488 -0.771340 1.506911 22 1 0 -0.145151 -1.137289 1.507303 23 1 0 1.354834 -1.138452 2.453339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290549 0.000000 3 C 2.290549 1.344458 0.000000 4 H 1.097950 2.979972 2.979972 0.000000 5 H 3.262200 1.068187 2.244563 3.886334 0.000000 6 H 3.262200 2.244563 1.068187 3.886334 2.898595 7 H 1.097054 3.016695 3.016695 1.863396 3.920210 8 O 1.457233 2.261092 1.405982 2.083444 3.322578 9 O 1.457233 1.405982 2.261092 2.083444 2.068568 10 C 4.376927 3.760964 3.213306 5.409346 4.198236 11 H 4.839639 4.465906 3.632751 5.790584 5.014027 12 C 4.890395 3.609814 3.326482 5.903592 3.713183 13 H 5.681801 4.228686 3.820111 6.629289 4.243604 14 C 4.890393 3.326481 3.609812 5.903591 3.090417 15 H 5.681799 3.820108 4.228682 6.629286 3.304272 16 C 4.376925 3.213303 3.760960 5.409343 3.064386 17 H 4.839635 3.632746 4.465901 5.790579 3.254727 18 C 3.690956 3.389703 3.682953 4.764552 3.675637 19 H 4.540886 4.447203 4.778995 5.574411 4.670010 20 H 2.865704 2.942000 3.422488 3.876425 3.338631 21 C 3.690956 3.682954 3.389703 4.764552 4.240507 22 H 2.865702 3.422486 2.941997 3.876423 4.211827 23 H 4.540884 4.778995 4.447202 5.574408 5.329989 6 7 8 9 10 6 H 0.000000 7 H 3.920210 0.000000 8 O 2.068568 2.083926 0.000000 9 O 3.322578 2.083926 2.332355 0.000000 10 C 3.064388 4.255333 3.601939 4.427192 0.000000 11 H 3.254731 4.725517 3.837531 5.141210 1.089075 12 C 3.090417 4.963670 4.168691 4.559313 1.341528 13 H 3.304274 5.871777 4.789414 5.351954 2.129487 14 C 3.713180 4.963669 4.559310 4.168691 2.439764 15 H 4.243599 5.871775 5.351951 4.789413 3.388746 16 C 4.198233 4.255331 4.427189 3.601938 2.840930 17 H 5.014022 4.725513 5.141205 3.837526 3.929868 18 C 4.240506 3.244870 3.855542 3.356657 2.574926 19 H 5.329988 3.907295 4.835907 4.251527 3.318576 20 H 4.211829 2.388641 3.401095 2.502468 3.311555 21 C 3.675636 3.244870 3.356656 3.855543 1.499205 22 H 3.338627 2.388641 2.502465 3.401094 2.122381 23 H 4.670009 3.907292 4.251525 4.835907 2.131773 11 12 13 14 15 11 H 0.000000 12 C 2.128266 0.000000 13 H 2.495586 1.087365 0.000000 14 C 3.444653 1.461757 2.181239 0.000000 15 H 4.301586 2.181239 2.445989 1.087365 0.000000 16 C 3.929868 2.439764 3.388746 1.341528 2.129487 17 H 5.018701 3.444653 4.301586 2.128266 2.495586 18 C 3.541285 2.918351 4.003712 2.502351 3.500906 19 H 4.205484 3.706801 4.767349 3.226780 4.142265 20 H 4.203605 3.685581 4.745570 3.202910 4.117871 21 C 2.190543 2.502351 3.500906 2.918351 4.003712 22 H 2.500981 3.202909 4.117870 3.685579 4.745568 23 H 2.501810 3.226781 4.142266 3.706803 4.767351 16 17 18 19 20 16 C 0.000000 17 H 1.089075 0.000000 18 C 1.499205 2.190543 0.000000 19 H 2.131773 2.501811 1.109735 0.000000 20 H 2.122381 2.500980 1.113491 1.773397 0.000000 21 C 2.574926 3.541285 1.542674 2.178076 2.179170 22 H 3.311553 4.203603 2.179170 2.885116 2.274569 23 H 3.318578 4.205486 2.178076 2.276894 2.885114 21 22 23 21 C 0.000000 22 H 1.113491 0.000000 23 H 1.109735 1.773397 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624447 0.8395312 0.8082182 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4256179323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574480582840E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607602 -0.000000001 -0.000117229 2 6 -0.000411349 0.000001101 0.000062248 3 6 -0.000411360 -0.000001102 0.000062238 4 1 -0.000050013 0.000000001 -0.000013329 5 1 -0.000028732 -0.000000671 0.000011991 6 1 -0.000028734 0.000000671 0.000011991 7 1 -0.000053605 -0.000000001 -0.000008320 8 8 -0.000772134 0.000001028 -0.000125638 9 8 -0.000772140 -0.000001029 -0.000125645 10 6 0.000492784 0.000003338 0.000051305 11 1 0.000042644 0.000000501 0.000005423 12 6 0.000653403 -0.000002647 0.000151511 13 1 0.000065585 0.000000810 0.000022265 14 6 0.000653401 0.000002648 0.000151510 15 1 0.000065586 -0.000000810 0.000022266 16 6 0.000492786 -0.000003337 0.000051305 17 1 0.000042645 -0.000000501 0.000005424 18 6 0.000279516 0.000002578 -0.000083163 19 1 0.000006597 -0.000000622 -0.000003562 20 1 0.000027305 -0.000001598 -0.000022932 21 6 0.000279514 -0.000002578 -0.000083165 22 1 0.000027305 0.000001599 -0.000022932 23 1 0.000006597 0.000000622 -0.000003563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772140 RMS 0.000226423 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003039292 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27609 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537486 -0.000003 0.383260 2 6 0 -1.074629 0.672230 -1.246145 3 6 0 -1.074628 -0.672225 -1.246148 4 1 0 -3.613387 -0.000004 0.164407 5 1 0 -0.578636 1.449285 -1.785812 6 1 0 -0.578632 -1.449276 -1.785820 7 1 0 -2.259132 -0.000006 1.444416 8 8 0 -1.937981 -1.166182 -0.252505 9 8 0 -1.937983 1.166180 -0.252499 10 6 0 1.625781 -1.420475 0.357327 11 1 0 1.624457 -2.509354 0.377753 12 6 0 2.216438 -0.730875 -0.630214 13 1 0 2.725191 -1.222978 -1.455684 14 6 0 2.216435 0.730882 -0.630211 15 1 0 2.725185 1.222990 -1.455679 16 6 0 1.625776 1.420475 0.357333 17 1 0 1.624448 2.509355 0.377763 18 6 0 0.912025 0.771336 1.504837 19 1 0 1.356368 1.138473 2.453146 20 1 0 -0.139736 1.136964 1.500874 21 6 0 0.912026 -0.771343 1.504833 22 1 0 -0.139735 -1.136972 1.500865 23 1 0 1.356367 -1.138484 2.453141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290591 0.000000 3 C 2.290591 1.344454 0.000000 4 H 1.097934 2.981081 2.981081 0.000000 5 H 3.262270 1.068207 2.244560 3.887610 0.000000 6 H 3.262270 2.244560 1.068207 3.887610 2.898561 7 H 1.097056 3.015637 3.015637 1.863446 3.919042 8 O 1.457250 2.261073 1.405951 2.083452 3.322577 9 O 1.457250 1.405951 2.261073 2.083452 2.068580 10 C 4.399000 3.773957 3.228501 5.431743 4.205712 11 H 4.859901 4.477118 3.646527 5.811830 5.020504 12 C 4.915393 3.630316 3.348720 5.928950 3.728396 13 H 5.707289 4.251394 3.845238 6.655668 4.262070 14 C 4.915392 3.348719 3.630314 5.928948 3.108687 15 H 5.707286 3.845235 4.251391 6.655666 3.327977 16 C 4.398997 3.228498 3.773953 5.431741 3.074627 17 H 4.859897 3.646522 4.477114 5.811826 3.264718 18 C 3.708372 3.394778 3.687625 4.782371 3.675603 19 H 4.554410 4.451054 4.782588 5.588642 4.670076 20 H 2.879403 2.938727 3.419550 3.891669 3.330538 21 C 3.708372 3.687625 3.394778 4.782370 4.240473 22 H 2.879401 3.419547 2.938724 3.891668 4.205189 23 H 4.554408 4.782588 4.451053 5.588640 5.330057 6 7 8 9 10 6 H 0.000000 7 H 3.919042 0.000000 8 O 2.068580 2.083902 0.000000 9 O 3.322577 2.083902 2.332362 0.000000 10 C 3.074629 4.276920 3.624494 4.445569 0.000000 11 H 3.264723 4.745194 3.859054 5.157301 1.089072 12 C 3.108688 4.986881 4.194204 4.582652 1.341514 13 H 3.327979 5.894889 4.816226 5.375958 2.129487 14 C 3.728393 4.986880 4.582650 4.194203 2.439762 15 H 4.262066 5.894887 5.375955 4.816224 3.388744 16 C 4.205709 4.276918 4.445566 3.624492 2.840950 17 H 5.020499 4.745191 5.157296 3.859050 3.929883 18 C 4.240472 3.264178 3.868431 3.371451 2.574930 19 H 5.330056 3.922437 4.846103 4.263102 3.318622 20 H 4.205190 2.405770 3.407712 2.511745 3.311381 21 C 3.675602 3.264178 3.371450 3.868432 1.499196 22 H 3.330535 2.405769 2.511742 3.407711 2.122522 23 H 4.670075 3.922435 4.263099 4.846103 2.131792 11 12 13 14 15 11 H 0.000000 12 C 2.128245 0.000000 13 H 2.495570 1.087381 0.000000 14 C 3.444642 1.461757 2.181240 0.000000 15 H 4.301566 2.181240 2.445969 1.087381 0.000000 16 C 3.929883 2.439762 3.388744 1.341514 2.129487 17 H 5.018709 3.444642 4.301566 2.128245 2.495570 18 C 3.541301 2.918317 4.003691 2.502309 3.500886 19 H 4.205446 3.706924 4.767502 3.226907 4.142429 20 H 4.203501 3.685365 4.745352 3.202806 4.117813 21 C 2.190560 2.502309 3.500886 2.918317 4.003691 22 H 2.501437 3.202805 4.117812 3.685363 4.745350 23 H 2.501678 3.226909 4.142430 3.706926 4.767505 16 17 18 19 20 16 C 0.000000 17 H 1.089072 0.000000 18 C 1.499196 2.190560 0.000000 19 H 2.131792 2.501679 1.109739 0.000000 20 H 2.122522 2.501436 1.113508 1.773458 0.000000 21 C 2.574930 3.541301 1.542679 2.178103 2.178958 22 H 3.311379 4.203499 2.178958 2.884929 2.273937 23 H 3.318624 4.205448 2.178103 2.276957 2.884927 21 22 23 21 C 0.000000 22 H 1.113509 0.000000 23 H 1.109738 1.773458 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655038 0.8322469 0.8008351 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9854234307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575802310401E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569742 0.000000001 -0.000114409 2 6 -0.000348536 0.000001086 0.000091510 3 6 -0.000348521 -0.000001087 0.000091524 4 1 -0.000045732 -0.000000001 -0.000016339 5 1 -0.000023368 -0.000000929 0.000015155 6 1 -0.000023366 0.000000928 0.000015156 7 1 -0.000053832 0.000000001 -0.000007628 8 8 -0.000689858 0.000001791 -0.000092201 9 8 -0.000689853 -0.000001792 -0.000092196 10 6 0.000439454 0.000005202 0.000029247 11 1 0.000037662 0.000000653 0.000003403 12 6 0.000608422 -0.000003862 0.000138490 13 1 0.000061776 0.000001046 0.000022278 14 6 0.000608423 0.000003863 0.000138490 15 1 0.000061773 -0.000001045 0.000022277 16 6 0.000439452 -0.000005202 0.000029247 17 1 0.000037659 -0.000000653 0.000003402 18 6 0.000223990 0.000003127 -0.000107215 19 1 0.000001556 -0.000000848 -0.000006463 20 1 0.000023551 -0.000001607 -0.000025022 21 6 0.000223985 -0.000003126 -0.000107218 22 1 0.000023551 0.000001607 -0.000025025 23 1 0.000001554 0.000000848 -0.000006462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689858 RMS 0.000204199 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004186548 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53372 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550947 -0.000003 0.380592 2 6 0 -1.082374 0.672228 -1.243723 3 6 0 -1.082372 -0.672223 -1.243726 4 1 0 -3.626346 -0.000004 0.159348 5 1 0 -0.584201 1.449268 -1.781445 6 1 0 -0.584197 -1.449258 -1.781452 7 1 0 -2.274839 -0.000006 1.442337 8 8 0 -1.950002 -1.166182 -0.253852 9 8 0 -1.950005 1.166180 -0.253846 10 6 0 1.635893 -1.420483 0.357842 11 1 0 1.634822 -2.509358 0.378439 12 6 0 2.230835 -0.730875 -0.627101 13 1 0 2.743289 -1.222969 -1.450305 14 6 0 2.230832 0.730882 -0.627098 15 1 0 2.743283 1.222981 -1.450301 16 6 0 1.635888 1.420484 0.357848 17 1 0 1.634813 2.509358 0.378449 18 6 0 0.916862 0.771339 1.502040 19 1 0 1.356788 1.138496 2.452403 20 1 0 -0.134995 1.136673 1.493292 21 6 0 0.916863 -0.771345 1.502035 22 1 0 -0.134994 -1.136681 1.493282 23 1 0 1.356786 -1.138508 2.452398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290633 0.000000 3 C 2.290633 1.344451 0.000000 4 H 1.097922 2.981996 2.981996 0.000000 5 H 3.262343 1.068229 2.244557 3.888665 0.000000 6 H 3.262343 2.244557 1.068229 3.888665 2.898526 7 H 1.097058 3.014762 3.014762 1.863500 3.918089 8 O 1.457267 2.261056 1.405926 2.083467 3.322579 9 O 1.457267 1.405926 2.261056 2.083467 2.068603 10 C 4.421302 3.785952 3.242512 5.454203 4.211987 11 H 4.880321 4.487433 3.659185 5.833074 5.025921 12 C 4.941159 3.650517 3.370610 5.954766 3.742988 13 H 5.733826 4.274359 3.870617 6.682729 4.280501 14 C 4.941158 3.370608 3.650514 5.954765 3.126180 15 H 5.733823 3.870614 4.274355 6.682727 3.351568 16 C 4.421299 3.242509 3.785948 5.454200 3.083212 17 H 4.880316 3.659180 4.487428 5.833070 3.273065 18 C 3.725360 3.397938 3.690534 4.799847 3.673424 19 H 4.567162 4.452894 4.784305 5.602313 4.667921 20 H 2.892569 2.933341 3.414806 3.906530 3.320151 21 C 3.725360 3.690534 3.397937 4.799846 4.238579 22 H 2.892567 3.414803 2.933337 3.906528 4.196755 23 H 4.567160 4.784305 4.452892 5.602310 5.328174 6 7 8 9 10 6 H 0.000000 7 H 3.918089 0.000000 8 O 2.068603 2.083877 0.000000 9 O 3.322579 2.083877 2.332362 0.000000 10 C 3.083214 4.299734 3.646571 4.463592 0.000000 11 H 3.273070 4.765939 3.880062 5.173041 1.089070 12 C 3.126180 5.011770 4.219977 4.606252 1.341502 13 H 3.351570 5.919849 4.843728 5.400606 2.129491 14 C 3.742984 5.011769 4.606250 4.219976 2.439760 15 H 4.280496 5.919847 5.400603 4.843726 3.388745 16 C 4.211983 4.299732 4.463589 3.646570 2.840967 17 H 5.025915 4.765936 5.173036 3.880057 3.929896 18 C 4.238578 3.284127 3.880213 3.384961 2.574933 19 H 5.328173 3.937656 4.854917 4.273105 3.318653 20 H 4.196757 2.423544 3.413196 2.519449 3.311244 21 C 3.673423 3.284127 3.384959 3.880213 1.499187 22 H 3.320146 2.423544 2.519445 3.413194 2.122689 23 H 4.667919 3.937653 4.273102 4.854916 2.131801 11 12 13 14 15 11 H 0.000000 12 C 2.128225 0.000000 13 H 2.495556 1.087396 0.000000 14 C 3.444632 1.461757 2.181241 0.000000 15 H 4.301549 2.181241 2.445949 1.087396 0.000000 16 C 3.929896 2.439760 3.388745 1.341502 2.129491 17 H 5.018716 3.444632 4.301549 2.128225 2.495556 18 C 3.541316 2.918289 4.003678 2.502275 3.500872 19 H 4.205409 3.707000 4.767602 3.226984 4.142535 20 H 4.203414 3.685234 4.745228 3.202789 4.117848 21 C 2.190576 2.502275 3.500872 2.918289 4.003678 22 H 2.501872 3.202787 4.117846 3.685232 4.745225 23 H 2.501567 3.226986 4.142537 3.707003 4.767605 16 17 18 19 20 16 C 0.000000 17 H 1.089070 0.000000 18 C 1.499187 2.190576 0.000000 19 H 2.131801 2.501568 1.109743 0.000000 20 H 2.122689 2.501871 1.113530 1.773503 0.000000 21 C 2.574933 3.541316 1.542684 2.178125 2.178765 22 H 3.311242 4.203412 2.178765 2.884746 2.273354 23 H 3.318656 4.205412 2.178125 2.277004 2.884743 21 22 23 21 C 0.000000 22 H 1.113530 0.000000 23 H 1.109743 1.773503 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691519 0.8252504 0.7936201 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5684491869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577002708817E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532384 -0.000000001 -0.000110382 2 6 -0.000295530 0.000001064 0.000114286 3 6 -0.000295546 -0.000001065 0.000114272 4 1 -0.000041195 0.000000001 -0.000018224 5 1 -0.000019007 -0.000001212 0.000017674 6 1 -0.000019009 0.000001212 0.000017673 7 1 -0.000053294 -0.000000001 -0.000007578 8 8 -0.000617544 0.000002680 -0.000065160 9 8 -0.000617553 -0.000002681 -0.000065168 10 6 0.000392974 0.000007217 0.000011257 11 1 0.000033374 0.000000831 0.000001797 12 6 0.000566367 -0.000005187 0.000127852 13 1 0.000057959 0.000001312 0.000022468 14 6 0.000566365 0.000005188 0.000127851 15 1 0.000057961 -0.000001312 0.000022468 16 6 0.000392971 -0.000007217 0.000011254 17 1 0.000033377 -0.000000831 0.000001798 18 6 0.000176964 0.000003746 -0.000126363 19 1 -0.000002754 -0.000001085 -0.000009108 20 1 0.000020648 -0.000001659 -0.000026595 21 6 0.000176960 -0.000003747 -0.000126366 22 1 0.000020650 0.000001659 -0.000026595 23 1 -0.000002754 0.000001085 -0.000009110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617553 RMS 0.000185115 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005679416 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79136 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564714 -0.000003 0.377807 2 6 0 -1.089535 0.672226 -1.240573 3 6 0 -1.089534 -0.672221 -1.240577 4 1 0 -3.639430 -0.000004 0.153311 5 1 0 -0.588948 1.449249 -1.776119 6 1 0 -0.588944 -1.449240 -1.776126 7 1 0 -2.291700 -0.000006 1.440353 8 8 0 -1.961819 -1.166180 -0.254830 9 8 0 -1.961822 1.166178 -0.254824 10 6 0 1.645791 -1.420490 0.358005 11 1 0 1.644902 -2.509361 0.378739 12 6 0 2.245545 -0.730875 -0.623998 13 1 0 2.762100 -1.222960 -1.444660 14 6 0 2.245542 0.730882 -0.623995 15 1 0 2.762095 1.222972 -1.444656 16 6 0 1.645786 1.420491 0.358011 17 1 0 1.644893 2.509362 0.378749 18 6 0 0.920995 0.771341 1.498547 19 1 0 1.356103 1.138512 2.451128 20 1 0 -0.130925 1.136407 1.484605 21 6 0 0.920996 -0.771348 1.498543 22 1 0 -0.130924 -1.136414 1.484595 23 1 0 1.356101 -1.138523 2.451123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290677 0.000000 3 C 2.290677 1.344447 0.000000 4 H 1.097913 2.982745 2.982745 0.000000 5 H 3.262420 1.068252 2.244555 3.889534 0.000000 6 H 3.262420 2.244555 1.068252 3.889534 2.898490 7 H 1.097060 3.014044 3.014044 1.863559 3.917320 8 O 1.457286 2.261041 1.405907 2.083489 3.322584 9 O 1.457286 1.405907 2.261041 2.083489 2.068634 10 C 4.443706 3.796962 3.255360 5.476608 4.217102 11 H 4.900790 4.496868 3.670750 5.854217 5.030318 12 C 4.967532 3.670370 3.392102 5.980912 3.756950 13 H 5.761246 4.297496 3.896158 6.710344 4.298848 14 C 4.967531 3.392101 3.670368 5.980910 3.142892 15 H 5.761244 3.896155 4.297493 6.710341 3.374990 16 C 4.443704 3.255357 3.796959 5.476606 3.090205 17 H 4.900786 3.670745 4.496863 5.854213 3.279838 18 C 3.741818 3.399241 3.691733 4.816857 3.669186 19 H 4.579048 4.452777 4.784200 5.615294 4.663624 20 H 2.905126 2.925917 3.408324 3.920890 3.307563 21 C 3.741817 3.691734 3.399240 4.816856 4.234901 22 H 2.905123 3.408322 2.925913 3.920887 4.186609 23 H 4.579045 4.784200 4.452776 5.615291 5.324411 6 7 8 9 10 6 H 0.000000 7 H 3.917320 0.000000 8 O 2.068634 2.083850 0.000000 9 O 3.322584 2.083850 2.332359 0.000000 10 C 3.090207 4.323551 3.668117 4.481214 0.000000 11 H 3.279843 4.787560 3.900510 5.188396 1.089068 12 C 3.142893 5.038086 4.245902 4.630014 1.341493 13 H 3.374992 5.946412 4.871789 5.425783 2.129499 14 C 3.756947 5.038085 4.630012 4.245901 2.439760 15 H 4.298843 5.946410 5.425780 4.871787 3.388748 16 C 4.217098 4.323549 4.481211 3.668115 2.840982 17 H 5.030313 4.787557 5.188391 3.900506 3.929907 18 C 4.234901 3.304508 3.890879 3.397181 2.574935 19 H 5.324410 3.952766 4.862347 4.281537 3.318670 20 H 4.186611 2.441790 3.417559 2.525605 3.311143 21 C 3.669185 3.304508 3.397180 3.890879 1.499180 22 H 3.307559 2.441789 2.525601 3.417557 2.122880 23 H 4.663623 3.952763 4.281534 4.862346 2.131799 11 12 13 14 15 11 H 0.000000 12 C 2.128207 0.000000 13 H 2.495544 1.087411 0.000000 14 C 3.444622 1.461758 2.181243 0.000000 15 H 4.301534 2.181243 2.445932 1.087411 0.000000 16 C 3.929907 2.439760 3.388748 1.341493 2.129499 17 H 5.018723 3.444622 4.301534 2.128207 2.495544 18 C 3.541330 2.918267 4.003670 2.502248 3.500866 19 H 4.205374 3.707035 4.767655 3.227017 4.142593 20 H 4.203347 3.685181 4.745187 3.202849 4.117964 21 C 2.190591 2.502248 3.500866 2.918267 4.003670 22 H 2.502291 3.202847 4.117962 3.685178 4.745184 23 H 2.501475 3.227019 4.142594 3.707038 4.767658 16 17 18 19 20 16 C 0.000000 17 H 1.089068 0.000000 18 C 1.499180 2.190591 0.000000 19 H 2.131799 2.501476 1.109749 0.000000 20 H 2.122880 2.502290 1.113555 1.773534 0.000000 21 C 2.574935 3.541330 1.542689 2.178141 2.178591 22 H 3.311141 4.203344 2.178591 2.884566 2.272821 23 H 3.318673 4.205377 2.178141 2.277035 2.884564 21 22 23 21 C 0.000000 22 H 1.113555 0.000000 23 H 1.109749 1.773534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733664 0.8185522 0.7865937 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1754090261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578098871015E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495723 0.000000001 -0.000105475 2 6 -0.000251461 0.000001035 0.000130937 3 6 -0.000251444 -0.000001037 0.000130952 4 1 -0.000036555 -0.000000001 -0.000019195 5 1 -0.000015561 -0.000001501 0.000019552 6 1 -0.000015559 0.000001501 0.000019553 7 1 -0.000052127 0.000000002 -0.000007987 8 8 -0.000553948 0.000003629 -0.000043649 9 8 -0.000553941 -0.000003629 -0.000043644 10 6 0.000352403 0.000009317 -0.000003181 11 1 0.000029668 0.000001023 0.000000536 12 6 0.000526963 -0.000006585 0.000119314 13 1 0.000054153 0.000001596 0.000022786 14 6 0.000526960 0.000006586 0.000119312 15 1 0.000054149 -0.000001595 0.000022784 16 6 0.000352403 -0.000009317 -0.000003180 17 1 0.000029663 -0.000001023 0.000000534 18 6 0.000137808 0.000004400 -0.000140874 19 1 -0.000006316 -0.000001327 -0.000011485 20 1 0.000018492 -0.000001729 -0.000027614 21 6 0.000137804 -0.000004400 -0.000140876 22 1 0.000018490 0.000001729 -0.000027617 23 1 -0.000006319 0.000001325 -0.000011485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553948 RMS 0.000168641 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007512568 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04901 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578683 -0.000003 0.374941 2 6 0 -1.096148 0.672224 -1.236767 3 6 0 -1.096146 -0.672219 -1.236771 4 1 0 -3.652551 -0.000004 0.146460 5 1 0 -0.592949 1.449230 -1.769933 6 1 0 -0.592945 -1.449221 -1.769940 7 1 0 -2.309490 -0.000006 1.438464 8 8 0 -1.973405 -1.166177 -0.255468 9 8 0 -1.973408 1.166175 -0.255462 10 6 0 1.655455 -1.420497 0.357843 11 1 0 1.654687 -2.509364 0.378684 12 6 0 2.260502 -0.730876 -0.620894 13 1 0 2.781524 -1.222952 -1.438753 14 6 0 2.260499 0.730883 -0.620892 15 1 0 2.781518 1.222964 -1.438749 16 6 0 1.655450 1.420497 0.357848 17 1 0 1.654677 2.509364 0.378693 18 6 0 0.924453 0.771343 1.494405 19 1 0 1.354371 1.138519 2.449345 20 1 0 -0.127494 1.136164 1.474895 21 6 0 0.924453 -0.771350 1.494401 22 1 0 -0.127493 -1.136172 1.474884 23 1 0 1.354368 -1.138530 2.449340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290721 0.000000 3 C 2.290721 1.344443 0.000000 4 H 1.097905 2.983354 2.983354 0.000000 5 H 3.262499 1.068276 2.244552 3.890245 0.000000 6 H 3.262499 2.244552 1.068276 3.890245 2.898451 7 H 1.097062 3.013462 3.013462 1.863622 3.916709 8 O 1.457305 2.261027 1.405892 2.083515 3.322592 9 O 1.457305 1.405892 2.261027 2.083515 2.068673 10 C 4.466097 3.807044 3.267113 5.498855 4.221147 11 H 4.921211 4.505472 3.681288 5.875167 5.033774 12 C 4.994354 3.689863 3.413185 6.007262 3.770323 13 H 5.789379 4.320744 3.921789 6.738384 4.317094 14 C 4.994353 3.413184 3.689860 6.007261 3.158874 15 H 5.789376 3.921786 4.320740 6.738381 3.398220 16 C 4.466094 3.267110 3.807040 5.498853 3.095735 17 H 4.921207 3.681282 4.505466 5.875162 3.285164 18 C 3.757677 3.398817 3.691343 4.833311 3.663051 19 H 4.590021 4.450831 4.782390 5.627502 4.657349 20 H 2.917036 2.916615 3.400245 3.934672 3.292957 21 C 3.757676 3.691343 3.398816 4.833310 4.229581 22 H 2.917033 3.400241 2.916610 3.934669 4.174899 23 H 4.590018 4.782389 4.450829 5.627498 5.318910 6 7 8 9 10 6 H 0.000000 7 H 3.916709 0.000000 8 O 2.068673 2.083822 0.000000 9 O 3.322592 2.083822 2.332352 0.000000 10 C 3.095737 4.348141 3.689099 4.498406 0.000000 11 H 3.285169 4.809855 3.920376 5.203345 1.089067 12 C 3.158874 5.065566 4.271884 4.653852 1.341486 13 H 3.398223 5.974311 4.900279 5.451374 2.129510 14 C 3.770319 5.065564 4.653849 4.271883 2.439761 15 H 4.317089 5.974309 5.451370 4.900277 3.388752 16 C 4.221142 4.348139 4.498403 3.689098 2.840994 17 H 5.033768 4.809851 5.203339 3.920371 3.929916 18 C 4.229580 3.325131 3.900464 3.408156 2.574937 19 H 5.318909 3.967618 4.868442 4.288456 3.318673 20 H 4.174903 2.460349 3.420865 2.530303 3.311077 21 C 3.663049 3.325130 3.408154 3.900464 1.499173 22 H 3.292951 2.460347 2.530298 3.420862 2.123094 23 H 4.657346 3.967614 4.288452 4.868440 2.131788 11 12 13 14 15 11 H 0.000000 12 C 2.128189 0.000000 13 H 2.495535 1.087426 0.000000 14 C 3.444613 1.461759 2.181246 0.000000 15 H 4.301521 2.181246 2.445916 1.087426 0.000000 16 C 3.929916 2.439761 3.388752 1.341486 2.129510 17 H 5.018728 3.444613 4.301521 2.128189 2.495535 18 C 3.541344 2.918250 4.003666 2.502227 3.500864 19 H 4.205338 3.707031 4.767663 3.227009 4.142602 20 H 4.203299 3.685200 4.745225 3.202981 4.118156 21 C 2.190607 2.502226 3.500864 2.918250 4.003666 22 H 2.502694 3.202979 4.118154 3.685197 4.745221 23 H 2.501398 3.227011 4.142604 3.707034 4.767667 16 17 18 19 20 16 C 0.000000 17 H 1.089067 0.000000 18 C 1.499173 2.190607 0.000000 19 H 2.131788 2.501399 1.109755 0.000000 20 H 2.123094 2.502692 1.113583 1.773551 0.000000 21 C 2.574937 3.541344 1.542693 2.178152 2.178436 22 H 3.311074 4.203296 2.178436 2.884391 2.272336 23 H 3.318676 4.205342 2.178152 2.277049 2.884388 21 22 23 21 C 0.000000 22 H 1.113583 0.000000 23 H 1.109755 1.773551 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781104 0.8121502 0.7797667 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8059948390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579104496124E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459901 -0.000000001 -0.000099928 2 6 -0.000215300 0.000001005 0.000141920 3 6 -0.000215318 -0.000001004 0.000141904 4 1 -0.000031977 0.000000002 -0.000019433 5 1 -0.000012913 -0.000001772 0.000020798 6 1 -0.000012915 0.000001773 0.000020796 7 1 -0.000050433 -0.000000002 -0.000008662 8 8 -0.000497859 0.000004555 -0.000026847 9 8 -0.000497868 -0.000004555 -0.000026853 10 6 0.000316946 0.000011427 -0.000014466 11 1 0.000026436 0.000001220 -0.000000441 12 6 0.000489836 -0.000008005 0.000112528 13 1 0.000050347 0.000001885 0.000023163 14 6 0.000489831 0.000008004 0.000112525 15 1 0.000050351 -0.000001885 0.000023163 16 6 0.000316940 -0.000011426 -0.000014472 17 1 0.000026439 -0.000001219 -0.000000440 18 6 0.000105866 0.000005044 -0.000150988 19 1 -0.000009138 -0.000001561 -0.000013556 20 1 0.000016954 -0.000001801 -0.000028078 21 6 0.000105860 -0.000005046 -0.000150994 22 1 0.000016957 0.000001802 -0.000028078 23 1 -0.000009140 0.000001561 -0.000013559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497868 RMS 0.000154270 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009627143 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30668 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592759 -0.000003 0.372027 2 6 0 -1.102275 0.672222 -1.232398 3 6 0 -1.102274 -0.672216 -1.232402 4 1 0 -3.665635 -0.000004 0.138961 5 1 0 -0.596307 1.449209 -1.763014 6 1 0 -0.596303 -1.449200 -1.763022 7 1 0 -2.327985 -0.000006 1.436661 8 8 0 -1.984750 -1.166172 -0.255803 9 8 0 -1.984753 1.166170 -0.255797 10 6 0 1.664883 -1.420502 0.357392 11 1 0 1.664174 -2.509366 0.378309 12 6 0 2.275649 -0.730877 -0.617776 13 1 0 2.801458 -1.222945 -1.432590 14 6 0 2.275646 0.730884 -0.617774 15 1 0 2.801452 1.222957 -1.432586 16 6 0 1.664878 1.420502 0.357398 17 1 0 1.664164 2.509367 0.378319 18 6 0 0.927288 0.771345 1.489677 19 1 0 1.351687 1.138517 2.447092 20 1 0 -0.124642 1.135947 1.464273 21 6 0 0.927288 -0.771352 1.489672 22 1 0 -0.124641 -1.135954 1.464263 23 1 0 1.351684 -1.138529 2.447087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290766 0.000000 3 C 2.290766 1.344438 0.000000 4 H 1.097899 2.983844 2.983844 0.000000 5 H 3.262582 1.068301 2.244549 3.890823 0.000000 6 H 3.262582 2.244549 1.068301 3.890823 2.898409 7 H 1.097064 3.012993 3.012993 1.863688 3.916229 8 O 1.457325 2.261015 1.405881 2.083546 3.322601 9 O 1.457325 1.405881 2.261015 2.083546 2.068719 10 C 4.488380 3.816293 3.277885 5.520865 4.224256 11 H 4.941500 4.513327 3.690900 5.895850 5.036403 12 C 5.021483 3.709019 3.433885 6.033713 3.783183 13 H 5.818059 4.344061 3.947467 6.766731 4.335250 14 C 5.021481 3.433884 3.709016 6.033711 3.174221 15 H 5.818056 3.947464 4.344057 6.766728 3.421277 16 C 4.488377 3.277883 3.816289 5.520863 3.099988 17 H 4.941495 3.690894 4.513322 5.895846 3.289220 18 C 3.772910 3.396858 3.689539 4.849160 3.655248 19 H 4.600085 4.447247 4.779053 5.638903 4.649323 20 H 2.928308 2.905657 3.390763 3.947844 3.276581 21 C 3.772909 3.689539 3.396857 4.849159 4.222819 22 H 2.928305 3.390759 2.905652 3.947841 4.161833 23 H 4.600081 4.779053 4.447245 5.638898 5.311874 6 7 8 9 10 6 H 0.000000 7 H 3.916229 0.000000 8 O 2.068719 2.083791 0.000000 9 O 3.322601 2.083791 2.332342 0.000000 10 C 3.099990 4.373285 3.709517 4.515165 0.000000 11 H 3.289226 4.832631 3.939659 5.217885 1.089065 12 C 3.174222 5.093950 4.297849 4.677696 1.341481 13 H 3.421280 6.003279 4.929080 5.477273 2.129522 14 C 3.783180 5.093949 4.677693 4.297848 2.439762 15 H 4.335245 6.003277 5.477270 4.929078 3.388758 16 C 4.224253 4.373283 4.515162 3.709515 2.841004 17 H 5.036398 4.832628 5.217880 3.939654 3.929924 18 C 4.222818 3.345832 3.909045 3.417974 2.574939 19 H 5.311874 3.982108 4.873299 4.293973 3.318662 20 H 4.161836 2.479086 3.423217 2.533686 3.311045 21 C 3.655246 3.345831 3.417972 3.909045 1.499167 22 H 3.276576 2.479085 2.533682 3.423214 2.123330 23 H 4.649321 3.982104 4.293969 4.873297 2.131767 11 12 13 14 15 11 H 0.000000 12 C 2.128171 0.000000 13 H 2.495526 1.087441 0.000000 14 C 3.444604 1.461760 2.181250 0.000000 15 H 4.301509 2.181250 2.445902 1.087441 0.000000 16 C 3.929924 2.439762 3.388758 1.341481 2.129522 17 H 5.018733 3.444604 4.301509 2.128171 2.495526 18 C 3.541357 2.918237 4.003667 2.502210 3.500866 19 H 4.205302 3.706988 4.767628 3.226960 4.142566 20 H 4.203271 3.685290 4.745340 3.203183 4.118421 21 C 2.190621 2.502210 3.500866 2.918237 4.003667 22 H 2.503081 3.203181 4.118420 3.685287 4.745336 23 H 2.501337 3.226961 4.142568 3.706991 4.767631 16 17 18 19 20 16 C 0.000000 17 H 1.089065 0.000000 18 C 1.499167 2.190621 0.000000 19 H 2.131766 2.501338 1.109763 0.000000 20 H 2.123330 2.503080 1.113614 1.773552 0.000000 21 C 2.574939 3.541357 1.542697 2.178157 2.178300 22 H 3.311042 4.203268 2.178300 2.884219 2.271901 23 H 3.318664 4.205305 2.178157 2.277046 2.884216 21 22 23 21 C 0.000000 22 H 1.113614 0.000000 23 H 1.109763 1.773552 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833351 0.8060291 0.7731388 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4588482614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580030122020E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424988 0.000000002 -0.000093901 2 6 -0.000186143 0.000000968 0.000147586 3 6 -0.000186124 -0.000000970 0.000147605 4 1 -0.000027608 -0.000000002 -0.000019089 5 1 -0.000010953 -0.000002007 0.000021419 6 1 -0.000010951 0.000002006 0.000021421 7 1 -0.000048283 0.000000003 -0.000009423 8 8 -0.000448252 0.000005384 -0.000014098 9 8 -0.000448247 -0.000005383 -0.000014097 10 6 0.000285874 0.000013462 -0.000022955 11 1 0.000023619 0.000001411 -0.000001168 12 6 0.000454574 -0.000009389 0.000107114 13 1 0.000046556 0.000002166 0.000023529 14 6 0.000454568 0.000009390 0.000107110 15 1 0.000046550 -0.000002165 0.000023527 16 6 0.000285876 -0.000013463 -0.000022953 17 1 0.000023614 -0.000001411 -0.000001169 18 6 0.000080476 0.000005646 -0.000156943 19 1 -0.000011235 -0.000001781 -0.000015289 20 1 0.000015921 -0.000001860 -0.000027993 21 6 0.000080471 -0.000005646 -0.000156947 22 1 0.000015920 0.000001860 -0.000027997 23 1 -0.000011237 0.000001779 -0.000015290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454574 RMS 0.000141536 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011956299 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56436 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606865 -0.000003 0.369094 2 6 0 -1.108002 0.672219 -1.227572 3 6 0 -1.108000 -0.672214 -1.227575 4 1 0 -3.678626 -0.000004 0.130978 5 1 0 -0.599155 1.449187 -1.755510 6 1 0 -0.599151 -1.449178 -1.755517 7 1 0 -2.346974 -0.000005 1.434933 8 8 0 -1.995858 -1.166166 -0.255878 9 8 0 -1.995861 1.166165 -0.255872 10 6 0 1.674087 -1.420506 0.356696 11 1 0 1.673378 -2.509368 0.377659 12 6 0 2.290939 -0.730878 -0.614625 13 1 0 2.821808 -1.222939 -1.426175 14 6 0 2.290936 0.730885 -0.614623 15 1 0 2.821800 1.222951 -1.426172 16 6 0 1.674081 1.420507 0.356702 17 1 0 1.673367 2.509369 0.377668 18 6 0 0.929577 0.771347 1.484438 19 1 0 1.348180 1.138506 2.444417 20 1 0 -0.122287 1.135755 1.452877 21 6 0 0.929577 -0.771354 1.484433 22 1 0 -0.122286 -1.135762 1.452865 23 1 0 1.348175 -1.138518 2.444412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290811 0.000000 3 C 2.290811 1.344433 0.000000 4 H 1.097894 2.984234 2.984234 0.000000 5 H 3.262667 1.068327 2.244545 3.891290 0.000000 6 H 3.262667 2.244545 1.068327 3.891290 2.898365 7 H 1.097067 3.012619 3.012619 1.863758 3.915860 8 O 1.457345 2.261004 1.405872 2.083579 3.322612 9 O 1.457345 1.405872 2.261004 2.083579 2.068769 10 C 4.510491 3.824842 3.287835 5.542590 4.226604 11 H 4.961599 4.520546 3.699726 5.916224 5.038350 12 C 5.048798 3.727892 3.454263 6.060182 3.795648 13 H 5.847140 4.367433 3.973176 6.795287 4.353355 14 C 5.048796 3.454261 3.727889 6.060180 3.189076 15 H 5.847136 3.973171 4.367427 6.795284 3.444210 16 C 4.510488 3.287832 3.824838 5.542587 3.103202 17 H 4.961593 3.699720 4.520540 5.916218 3.292232 18 C 3.787532 3.393605 3.686544 4.864399 3.646060 19 H 4.609289 4.442269 4.774417 5.649512 4.639830 20 H 2.938990 2.893321 3.380120 3.960419 3.258741 21 C 3.787530 3.686544 3.393603 4.864397 4.214861 22 H 2.938986 3.380114 2.893314 3.960414 4.147654 23 H 4.609284 4.774416 4.442266 5.649506 5.303552 6 7 8 9 10 6 H 0.000000 7 H 3.915860 0.000000 8 O 2.068769 2.083759 0.000000 9 O 3.322612 2.083759 2.332331 0.000000 10 C 3.103204 4.398789 3.729400 4.531514 0.000000 11 H 3.292238 4.855714 3.958390 5.232038 1.089064 12 C 3.189076 5.122997 4.323749 4.701503 1.341477 13 H 3.444213 6.033060 4.958096 5.503395 2.129537 14 C 3.795644 5.122996 4.701500 4.323748 2.439763 15 H 4.353349 6.033057 5.503390 4.958093 3.388765 16 C 4.226599 4.398787 4.531510 3.729398 2.841013 17 H 5.038344 4.855710 5.232032 3.958385 3.929931 18 C 4.214860 3.366486 3.916737 3.426770 2.574940 19 H 5.303551 3.996177 4.877058 4.298248 3.318635 20 H 4.147659 2.497901 3.424756 2.535948 3.311048 21 C 3.646057 3.366485 3.426767 3.916737 1.499161 22 H 3.258733 2.497899 2.535941 3.424752 2.123587 23 H 4.639827 3.996172 4.298242 4.877056 2.131735 11 12 13 14 15 11 H 0.000000 12 C 2.128154 0.000000 13 H 2.495518 1.087455 0.000000 14 C 3.444596 1.461762 2.181254 0.000000 15 H 4.301498 2.181254 2.445890 1.087455 0.000000 16 C 3.929931 2.439763 3.388765 1.341477 2.129537 17 H 5.018737 3.444596 4.301498 2.128154 2.495518 18 C 3.541369 2.918228 4.003671 2.502197 3.500872 19 H 4.205262 3.706903 4.767545 3.226867 4.142481 20 H 4.203264 3.685450 4.745532 3.203454 4.118759 21 C 2.190635 2.502197 3.500872 2.918228 4.003671 22 H 2.503452 3.203452 4.118757 3.685446 4.745527 23 H 2.501291 3.226870 4.142483 3.706907 4.767550 16 17 18 19 20 16 C 0.000000 17 H 1.089064 0.000000 18 C 1.499161 2.190635 0.000000 19 H 2.131735 2.501293 1.109772 0.000000 20 H 2.123587 2.503450 1.113646 1.773536 0.000000 21 C 2.574940 3.541369 1.542701 2.178155 2.178182 22 H 3.311045 4.203261 2.178182 2.884049 2.271517 23 H 3.318638 4.205266 2.178155 2.277024 2.884046 21 22 23 21 C 0.000000 22 H 1.113646 0.000000 23 H 1.109772 1.773536 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889821 0.8001615 0.7666995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1316409725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580883485986E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391000 0.000000000 -0.000087485 2 6 -0.000162955 0.000000936 0.000148439 3 6 -0.000162967 -0.000000934 0.000148425 4 1 -0.000023566 0.000000001 -0.000018285 5 1 -0.000009560 -0.000002183 0.000021446 6 1 -0.000009562 0.000002184 0.000021445 7 1 -0.000045735 -0.000000003 -0.000010118 8 8 -0.000404153 0.000006050 -0.000004806 9 8 -0.000404161 -0.000006050 -0.000004811 10 6 0.000258567 0.000015350 -0.000028928 11 1 0.000021141 0.000001589 -0.000001686 12 6 0.000420766 -0.000010686 0.000102695 13 1 0.000042755 0.000002424 0.000023812 14 6 0.000420765 0.000010686 0.000102694 15 1 0.000042760 -0.000002424 0.000023812 16 6 0.000258557 -0.000015349 -0.000028939 17 1 0.000021144 -0.000001588 -0.000001686 18 6 0.000060974 0.000006168 -0.000158968 19 1 -0.000012636 -0.000001971 -0.000016646 20 1 0.000015266 -0.000001893 -0.000027394 21 6 0.000060969 -0.000006174 -0.000158976 22 1 0.000015270 0.000001896 -0.000027393 23 1 -0.000012638 0.000001972 -0.000016649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420766 RMS 0.000130028 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014410772 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82205 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620938 -0.000003 0.366166 2 6 0 -1.113429 0.672217 -1.222405 3 6 0 -1.113427 -0.672212 -1.222408 4 1 0 -3.691485 -0.000004 0.122671 5 1 0 -0.601644 1.449164 -1.747579 6 1 0 -0.601640 -1.449155 -1.747586 7 1 0 -2.366268 -0.000006 1.433267 8 8 0 -2.006750 -1.166160 -0.255740 9 8 0 -2.006753 1.166158 -0.255734 10 6 0 1.683090 -1.420509 0.355803 11 1 0 1.682324 -2.509371 0.376778 12 6 0 2.306337 -0.730879 -0.611423 13 1 0 2.842486 -1.222934 -1.419515 14 6 0 2.306333 0.730886 -0.611420 15 1 0 2.842480 1.222946 -1.419512 16 6 0 1.683084 1.420510 0.355808 17 1 0 1.682314 2.509371 0.376787 18 6 0 0.931417 0.771349 1.478774 19 1 0 1.343999 1.138485 2.441377 20 1 0 -0.120329 1.135588 1.440852 21 6 0 0.931417 -0.771355 1.478769 22 1 0 -0.120329 -1.135595 1.440840 23 1 0 1.343994 -1.138497 2.441372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290856 0.000000 3 C 2.290856 1.344429 0.000000 4 H 1.097889 2.984541 2.984541 0.000000 5 H 3.262752 1.068353 2.244540 3.891663 0.000000 6 H 3.262752 2.244540 1.068353 3.891663 2.898318 7 H 1.097069 3.012321 3.012322 1.863829 3.915581 8 O 1.457366 2.260994 1.405866 2.083614 3.322624 9 O 1.457366 1.405866 2.260994 2.083614 2.068823 10 C 4.532394 3.832853 3.297152 5.564013 4.228386 11 H 4.981475 4.527264 3.707934 5.936271 5.039781 12 C 5.076208 3.746569 3.474411 6.086619 3.807859 13 H 5.876497 4.390868 3.998925 6.823978 4.371472 14 C 5.076207 3.474409 3.746565 6.086618 3.203609 15 H 5.876494 3.998921 4.390863 6.823975 3.467101 16 C 4.532392 3.297148 3.832849 5.564010 3.105647 17 H 4.981470 3.707928 4.527258 5.936266 3.294455 18 C 3.801592 3.389334 3.682613 4.879059 3.635802 19 H 4.617724 4.436175 4.768740 5.659386 4.629189 20 H 2.949163 2.879913 3.368582 3.972446 3.239767 21 C 3.801591 3.682613 3.389332 4.879058 4.205984 22 H 2.949159 3.368576 2.879906 3.972442 4.132633 23 H 4.617719 4.768739 4.436172 5.659380 5.294224 6 7 8 9 10 6 H 0.000000 7 H 3.915581 0.000000 8 O 2.068823 2.083726 0.000000 9 O 3.322624 2.083726 2.332319 0.000000 10 C 3.105649 4.424484 3.748813 4.547502 0.000000 11 H 3.294461 4.878953 3.976627 5.245844 1.089063 12 C 3.203610 5.152491 4.349563 4.725253 1.341474 13 H 3.467104 6.063419 4.987253 5.529672 2.129552 14 C 3.807855 5.152490 4.725250 4.349562 2.439765 15 H 4.371466 6.063416 5.529668 4.987250 3.388773 16 C 4.228382 4.424482 4.547498 3.748811 2.841020 17 H 5.039775 4.878948 5.245838 3.976622 3.929937 18 C 4.205983 3.387002 3.923685 3.434710 2.574941 19 H 5.294223 4.009804 4.879892 4.301478 3.318592 20 H 4.132638 2.516719 3.425647 2.537309 3.311086 21 C 3.635800 3.387001 3.434708 3.923685 1.499155 22 H 3.239760 2.516717 2.537303 3.425643 2.123865 23 H 4.629187 4.009799 4.301472 4.879890 2.131693 11 12 13 14 15 11 H 0.000000 12 C 2.128136 0.000000 13 H 2.495509 1.087469 0.000000 14 C 3.444588 1.461765 2.181259 0.000000 15 H 4.301489 2.181259 2.445880 1.087469 0.000000 16 C 3.929937 2.439765 3.388773 1.341474 2.129552 17 H 5.018742 3.444588 4.301489 2.128136 2.495509 18 C 3.541381 2.918221 4.003677 2.502188 3.500880 19 H 4.205221 3.706777 4.767416 3.226731 4.142347 20 H 4.203277 3.685680 4.745799 3.203794 4.119169 21 C 2.190649 2.502188 3.500880 2.918221 4.003677 22 H 2.503806 3.203792 4.119167 3.685677 4.745794 23 H 2.501261 3.226733 4.142349 3.706781 4.767420 16 17 18 19 20 16 C 0.000000 17 H 1.089063 0.000000 18 C 1.499155 2.190649 0.000000 19 H 2.131692 2.501263 1.109783 0.000000 20 H 2.123865 2.503804 1.113678 1.773503 0.000000 21 C 2.574941 3.541381 1.542704 2.178148 2.178082 22 H 3.311082 4.203273 2.178082 2.883881 2.271183 23 H 3.318595 4.205225 2.178148 2.276982 2.883877 21 22 23 21 C 0.000000 22 H 1.113678 0.000000 23 H 1.109783 1.773503 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949858 0.7945099 0.7604293 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8212337821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581669984529E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357911 0.000000000 -0.000080747 2 6 -0.000144863 0.000000899 0.000144899 3 6 -0.000144848 -0.000000902 0.000144917 4 1 -0.000019934 -0.000000001 -0.000017119 5 1 -0.000008631 -0.000002293 0.000020909 6 1 -0.000008629 0.000002292 0.000020911 7 1 -0.000042834 0.000000003 -0.000010629 8 8 -0.000364752 0.000006514 0.000001525 9 8 -0.000364748 -0.000006512 0.000001525 10 6 0.000234426 0.000017028 -0.000032687 11 1 0.000018965 0.000001746 -0.000002018 12 6 0.000388050 -0.000011861 0.000098919 13 1 0.000038963 0.000002653 0.000023955 14 6 0.000388040 0.000011862 0.000098914 15 1 0.000038956 -0.000002651 0.000023952 16 6 0.000234429 -0.000017029 -0.000032684 17 1 0.000018960 -0.000001746 -0.000002019 18 6 0.000046678 0.000006596 -0.000157334 19 1 -0.000013387 -0.000002130 -0.000017608 20 1 0.000014895 -0.000001901 -0.000026315 21 6 0.000046673 -0.000006595 -0.000157337 22 1 0.000014893 0.000001901 -0.000026320 23 1 -0.000013390 0.000002127 -0.000017610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388050 RMS 0.000119405 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016986609 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07976 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634934 -0.000003 0.363266 2 6 0 -1.118673 0.672215 -1.217017 3 6 0 -1.118671 -0.672210 -1.217020 4 1 0 -3.704192 -0.000004 0.114193 5 1 0 -0.603938 1.449140 -1.739387 6 1 0 -0.603934 -1.449130 -1.739394 7 1 0 -2.385694 -0.000005 1.431651 8 8 0 -2.017461 -1.166154 -0.255438 9 8 0 -2.017464 1.166152 -0.255433 10 6 0 1.691932 -1.420512 0.354763 11 1 0 1.691053 -2.509373 0.375716 12 6 0 2.321820 -0.730880 -0.608147 13 1 0 2.863422 -1.222930 -1.412616 14 6 0 2.321816 0.730887 -0.608144 15 1 0 2.863414 1.222943 -1.412614 16 6 0 1.691926 1.420513 0.354768 17 1 0 1.691041 2.509373 0.375725 18 6 0 0.932914 0.771350 1.472774 19 1 0 1.339310 1.138453 2.438032 20 1 0 -0.118658 1.135447 1.428355 21 6 0 0.932914 -0.771357 1.472769 22 1 0 -0.118659 -1.135453 1.428340 23 1 0 1.339303 -1.138466 2.438027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290899 0.000000 3 C 2.290899 1.344425 0.000000 4 H 1.097885 2.984779 2.984779 0.000000 5 H 3.262838 1.068380 2.244536 3.891960 0.000000 6 H 3.262838 2.244536 1.068380 3.891960 2.898270 7 H 1.097071 3.012086 3.012086 1.863902 3.915374 8 O 1.457386 2.260985 1.405860 2.083649 3.322636 9 O 1.457386 1.405860 2.260985 2.083649 2.068879 10 C 4.554085 3.840508 3.306048 5.585148 4.229821 11 H 5.001125 4.533637 3.715714 5.956005 5.040880 12 C 5.103649 3.765155 3.494445 6.113000 3.819980 13 H 5.906033 4.414399 4.024751 6.852755 4.389683 14 C 5.103646 3.494443 3.765151 6.112998 3.218017 15 H 5.906028 4.024746 4.414392 6.852750 3.490054 16 C 4.554081 3.306044 3.840503 5.585145 3.107620 17 H 5.001119 3.715707 4.533629 5.955999 3.296168 18 C 3.815171 3.384348 3.678024 4.893208 3.624816 19 H 4.625511 4.429271 4.762308 5.668618 4.617745 20 H 2.958936 2.865764 3.356435 3.984008 3.220014 21 C 3.815169 3.678023 3.384346 4.893206 4.196482 22 H 2.958930 3.356427 2.865754 3.984003 4.117051 23 H 4.625504 4.762306 4.429267 5.668611 5.284192 6 7 8 9 10 6 H 0.000000 7 H 3.915374 0.000000 8 O 2.068879 2.083690 0.000000 9 O 3.322636 2.083690 2.332306 0.000000 10 C 3.107622 4.450232 3.767843 4.563200 0.000000 11 H 3.296175 4.902223 3.994455 5.259366 1.089062 12 C 3.218017 5.182243 4.375297 4.748950 1.341471 13 H 3.490058 6.094146 5.016503 5.556063 2.129567 14 C 3.819975 5.182241 4.748946 4.375295 2.439767 15 H 4.389676 6.094143 5.556057 5.016499 3.388782 16 C 4.229816 4.450229 4.563195 3.767840 2.841025 17 H 5.040872 4.902217 5.259359 3.994448 3.929942 18 C 4.196482 3.407322 3.930057 3.441990 2.574941 19 H 5.284191 4.023002 4.881998 4.303888 3.318532 20 H 4.117057 2.535491 3.426073 2.538020 3.311158 21 C 3.624812 3.407320 3.441986 3.930057 1.499149 22 H 3.220003 2.535489 2.538011 3.426067 2.124162 23 H 4.617740 4.022996 4.303880 4.881995 2.131639 11 12 13 14 15 11 H 0.000000 12 C 2.128118 0.000000 13 H 2.495499 1.087482 0.000000 14 C 3.444580 1.461768 2.181265 0.000000 15 H 4.301480 2.181265 2.445873 1.087482 0.000000 16 C 3.929942 2.439767 3.388782 1.341471 2.129567 17 H 5.018746 3.444580 4.301480 2.128118 2.495499 18 C 3.541392 2.918216 4.003685 2.502180 3.500890 19 H 4.205176 3.706607 4.767236 3.226549 4.142162 20 H 4.203310 3.685980 4.746142 3.204202 4.119649 21 C 2.190661 2.502180 3.500890 2.918216 4.003685 22 H 2.504142 3.204199 4.119647 3.685975 4.746135 23 H 2.501247 3.226552 4.142164 3.706612 4.767242 16 17 18 19 20 16 C 0.000000 17 H 1.089062 0.000000 18 C 1.499149 2.190661 0.000000 19 H 2.131639 2.501249 1.109795 0.000000 20 H 2.124163 2.504140 1.113707 1.773451 0.000000 21 C 2.574941 3.541392 1.542708 2.178134 2.177999 22 H 3.311153 4.203305 2.177999 2.883713 2.270900 23 H 3.318537 4.205181 2.178134 2.276919 2.883708 21 22 23 21 C 0.000000 22 H 1.113707 0.000000 23 H 1.109795 1.773451 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012756 0.7890299 0.7543019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5238796473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582393194765E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325694 0.000000000 -0.000073719 2 6 -0.000130908 0.000000868 0.000137576 3 6 -0.000130922 -0.000000866 0.000137561 4 1 -0.000016760 0.000000001 -0.000015676 5 1 -0.000008055 -0.000002327 0.000019868 6 1 -0.000008057 0.000002329 0.000019866 7 1 -0.000039632 -0.000000003 -0.000010877 8 8 -0.000329268 0.000006748 0.000005362 9 8 -0.000329275 -0.000006746 0.000005357 10 6 0.000212958 0.000018448 -0.000034464 11 1 0.000017032 0.000001880 -0.000002191 12 6 0.000356106 -0.000012874 0.000095454 13 1 0.000035162 0.000002841 0.000023907 14 6 0.000356103 0.000012873 0.000095451 15 1 0.000035168 -0.000002841 0.000023906 16 6 0.000212948 -0.000018447 -0.000034477 17 1 0.000017035 -0.000001880 -0.000002191 18 6 0.000036882 0.000006899 -0.000152358 19 1 -0.000013552 -0.000002245 -0.000018168 20 1 0.000014702 -0.000001877 -0.000024824 21 6 0.000036875 -0.000006909 -0.000152368 22 1 0.000014709 0.000001880 -0.000024824 23 1 -0.000013556 0.000002248 -0.000018171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356106 RMS 0.000109405 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019728859 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33748 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648821 -0.000003 0.360415 2 6 0 -1.123855 0.672213 -1.211530 3 6 0 -1.123854 -0.672208 -1.211533 4 1 0 -3.716743 -0.000004 0.105689 5 1 0 -0.606206 1.449115 -1.731102 6 1 0 -0.606203 -1.449105 -1.731109 7 1 0 -2.405097 -0.000006 1.430073 8 8 0 -2.028032 -1.166147 -0.255023 9 8 0 -2.028036 1.166146 -0.255018 10 6 0 1.700661 -1.420515 0.353629 11 1 0 1.699613 -2.509375 0.374525 12 6 0 2.337374 -0.730882 -0.604777 13 1 0 2.884548 -1.222928 -1.405488 14 6 0 2.337370 0.730889 -0.604775 15 1 0 2.884540 1.222940 -1.405485 16 6 0 1.700655 1.420515 0.353634 17 1 0 1.699602 2.509376 0.374533 18 6 0 0.934184 0.771352 1.466532 19 1 0 1.334282 1.138411 2.434450 20 1 0 -0.117159 1.135330 1.415533 21 6 0 0.934184 -0.771359 1.466526 22 1 0 -0.117159 -1.135336 1.415518 23 1 0 1.334275 -1.138424 2.434445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290940 0.000000 3 C 2.290940 1.344421 0.000000 4 H 1.097880 2.984963 2.984963 0.000000 5 H 3.262922 1.068406 2.244531 3.892195 0.000000 6 H 3.262922 2.244531 1.068406 3.892195 2.898220 7 H 1.097073 3.011897 3.011897 1.863976 3.915224 8 O 1.457407 2.260976 1.405855 2.083686 3.322648 9 O 1.457407 1.405855 2.260976 2.083686 2.068935 10 C 4.575576 3.848003 3.314752 5.606031 4.231136 11 H 5.020561 4.539830 3.723269 5.975461 5.041836 12 C 5.131074 3.783772 3.514497 6.139322 3.832187 13 H 5.935666 4.438071 4.050703 6.881587 4.408084 14 C 5.131072 3.514495 3.783769 6.139320 3.232507 15 H 5.935662 4.050698 4.438065 6.881582 3.513188 16 C 4.575573 3.314748 3.847998 5.606028 3.109429 17 H 5.020555 3.723261 4.539822 5.975454 3.297666 18 C 3.828369 3.378960 3.673066 4.906934 3.613450 19 H 4.632788 4.421872 4.755415 5.677320 4.605850 20 H 2.968429 2.851206 3.343965 3.995207 3.199834 21 C 3.828367 3.673065 3.378957 4.906932 4.186661 22 H 2.968423 3.343958 2.851197 3.995201 4.101191 23 H 4.632781 4.755412 4.421868 5.677313 5.273766 6 7 8 9 10 6 H 0.000000 7 H 3.915224 0.000000 8 O 2.068935 2.083654 0.000000 9 O 3.322648 2.083654 2.332293 0.000000 10 C 3.109432 4.475916 3.786597 4.578694 0.000000 11 H 3.297674 4.925420 4.011974 5.272679 1.089061 12 C 3.232508 5.212085 4.400972 4.772614 1.341469 13 H 3.513193 6.125054 5.045814 5.582538 2.129582 14 C 3.832183 5.212083 4.772611 4.400971 2.439770 15 H 4.408077 6.125051 5.582533 5.045810 3.388791 16 C 4.231131 4.475913 4.578690 3.786594 2.841030 17 H 5.041829 4.925415 5.272672 4.011967 3.929946 18 C 4.186661 3.427407 3.936036 3.448817 2.574940 19 H 5.273766 4.035805 4.883586 4.305715 3.318456 20 H 4.101198 2.554184 3.426221 2.538334 3.311261 21 C 3.613447 3.427406 3.448814 3.936036 1.499144 22 H 3.199825 2.554182 2.538325 3.426216 2.124478 23 H 4.605846 4.035797 4.305708 4.883583 2.131575 11 12 13 14 15 11 H 0.000000 12 C 2.128100 0.000000 13 H 2.495488 1.087495 0.000000 14 C 3.444572 1.461772 2.181271 0.000000 15 H 4.301472 2.181271 2.445868 1.087495 0.000000 16 C 3.929946 2.439770 3.388791 1.341469 2.129582 17 H 5.018751 3.444572 4.301472 2.128100 2.495488 18 C 3.541402 2.918213 4.003694 2.502175 3.500900 19 H 4.205128 3.706394 4.767008 3.226322 4.141926 20 H 4.203360 3.686344 4.746555 3.204673 4.120196 21 C 2.190674 2.502175 3.500900 2.918213 4.003694 22 H 2.504459 3.204670 4.120194 3.686339 4.746549 23 H 2.501250 3.226325 4.141929 3.706399 4.767014 16 17 18 19 20 16 C 0.000000 17 H 1.089061 0.000000 18 C 1.499144 2.190674 0.000000 19 H 2.131574 2.501252 1.109810 0.000000 20 H 2.124478 2.504457 1.113734 1.773382 0.000000 21 C 2.574940 3.541402 1.542710 2.178113 2.177931 22 H 3.311257 4.203355 2.177931 2.883544 2.270666 23 H 3.318461 4.205133 2.178112 2.276835 2.883539 21 22 23 21 C 0.000000 22 H 1.113734 0.000000 23 H 1.109810 1.773382 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077765 0.7836725 0.7482873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2354471508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583055417093E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294327 0.000000002 -0.000066442 2 6 -0.000120268 0.000000834 0.000127022 3 6 -0.000120253 -0.000000833 0.000127036 4 1 -0.000014066 -0.000000001 -0.000014035 5 1 -0.000007741 -0.000002290 0.000018384 6 1 -0.000007740 0.000002288 0.000018385 7 1 -0.000036181 0.000000003 -0.000010812 8 8 -0.000297056 0.000006745 0.000007147 9 8 -0.000297051 -0.000006744 0.000007150 10 6 0.000193660 0.000019572 -0.000034561 11 1 0.000015318 0.000001986 -0.000002224 12 6 0.000324750 -0.000013697 0.000092018 13 1 0.000031387 0.000002987 0.000023638 14 6 0.000324739 0.000013697 0.000092012 15 1 0.000031381 -0.000002986 0.000023636 16 6 0.000193662 -0.000019574 -0.000034558 17 1 0.000015315 -0.000001986 -0.000002224 18 6 0.000030825 0.000007096 -0.000144453 19 1 -0.000013213 -0.000002324 -0.000018342 20 1 0.000014628 -0.000001832 -0.000022987 21 6 0.000030820 -0.000007096 -0.000144454 22 1 0.000014626 0.000001833 -0.000022991 23 1 -0.000013215 0.000002320 -0.000018344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324750 RMS 0.000099839 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022504562 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59520 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662578 -0.000003 0.357634 2 6 0 -1.129100 0.672212 -1.206066 3 6 0 -1.129098 -0.672207 -1.206069 4 1 0 -3.729142 -0.000004 0.097304 5 1 0 -0.608621 1.449090 -1.722892 6 1 0 -0.608617 -1.449080 -1.722899 7 1 0 -2.424332 -0.000005 1.428527 8 8 0 -2.038514 -1.166141 -0.254544 9 8 0 -2.038518 1.166140 -0.254539 10 6 0 1.709330 -1.420517 0.352453 11 1 0 1.708063 -2.509378 0.373257 12 6 0 2.352992 -0.730884 -0.601296 13 1 0 2.905809 -1.222926 -1.398140 14 6 0 2.352988 0.730891 -0.601294 15 1 0 2.905800 1.222939 -1.398138 16 6 0 1.709323 1.420518 0.352459 17 1 0 1.708050 2.509378 0.373265 18 6 0 0.935344 0.771353 1.460138 19 1 0 1.329084 1.138357 2.430701 20 1 0 -0.115715 1.135236 1.402538 21 6 0 0.935343 -0.771360 1.460133 22 1 0 -0.115716 -1.135241 1.402520 23 1 0 1.329074 -1.138372 2.430695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290979 0.000000 3 C 2.290979 1.344419 0.000000 4 H 1.097876 2.985107 2.985107 0.000000 5 H 3.263004 1.068432 2.244527 3.892382 0.000000 6 H 3.263004 2.244527 1.068432 3.892382 2.898170 7 H 1.097075 3.011741 3.011741 1.864051 3.915115 8 O 1.457428 2.260967 1.405848 2.083722 3.322660 9 O 1.457428 1.405848 2.260967 2.083722 2.068991 10 C 4.596897 3.855539 3.323498 5.626716 4.232564 11 H 5.039813 4.546017 3.730812 5.994690 5.042850 12 C 5.158457 3.802551 3.534706 6.165597 3.844661 13 H 5.965335 4.461943 4.076845 6.910461 4.426777 14 C 5.158454 3.534704 3.802547 6.165594 3.247294 15 H 5.965330 4.076839 4.461936 6.910455 3.536632 16 C 4.596893 3.323494 3.855534 5.626713 3.111393 17 H 5.039805 3.730803 4.546008 5.994682 3.299250 18 C 3.841295 3.373486 3.668031 4.920339 3.602060 19 H 4.639702 4.414299 4.748357 5.685618 4.593864 20 H 2.977768 2.836575 3.331460 4.006153 3.179587 21 C 3.841293 3.668030 3.373482 4.920337 4.176825 22 H 2.977761 3.331450 2.836562 4.006146 4.085331 23 H 4.639694 4.748355 4.414293 5.685609 5.263260 6 7 8 9 10 6 H 0.000000 7 H 3.915115 0.000000 8 O 2.068991 2.083617 0.000000 9 O 3.322660 2.083617 2.332281 0.000000 10 C 3.111395 4.501439 3.805192 4.594082 0.000000 11 H 3.299258 4.948458 4.029300 5.285870 1.089060 12 C 3.247295 5.241870 4.426626 4.796280 1.341467 13 H 3.536638 6.155972 5.075172 5.609085 2.129596 14 C 3.844656 5.241867 4.796276 4.426624 2.439772 15 H 4.426769 6.155968 5.609078 5.075167 3.388801 16 C 4.232558 4.501435 4.594077 3.805189 2.841035 17 H 5.042841 4.948451 5.285862 4.029292 3.929951 18 C 4.176825 3.447233 3.941808 3.455405 2.574940 19 H 5.263260 4.048253 4.884872 4.307206 3.318364 20 H 4.085339 2.572773 3.426283 2.538509 3.311395 21 C 3.602056 3.447231 3.455401 3.941808 1.499138 22 H 3.179574 2.572770 2.538498 3.426276 2.124809 23 H 4.593858 4.048244 4.307196 4.884868 2.131499 11 12 13 14 15 11 H 0.000000 12 C 2.128081 0.000000 13 H 2.495476 1.087507 0.000000 14 C 3.444564 1.461776 2.181279 0.000000 15 H 4.301465 2.181279 2.445865 1.087507 0.000000 16 C 3.929951 2.439772 3.388800 1.341467 2.129596 17 H 5.018756 3.444564 4.301465 2.128081 2.495476 18 C 3.541412 2.918211 4.003703 2.502170 3.500910 19 H 4.205077 3.706138 4.766733 3.226051 4.141641 20 H 4.203427 3.686770 4.747034 3.205204 4.120804 21 C 2.190685 2.502170 3.500910 2.918211 4.003703 22 H 2.504756 3.205200 4.120801 3.686763 4.747026 23 H 2.501268 3.226054 4.141645 3.706144 4.766741 16 17 18 19 20 16 C 0.000000 17 H 1.089060 0.000000 18 C 1.499138 2.190685 0.000000 19 H 2.131499 2.501271 1.109826 0.000000 20 H 2.124810 2.504753 1.113756 1.773294 0.000000 21 C 2.574940 3.541412 1.542713 2.178085 2.177877 22 H 3.311390 4.203420 2.177877 2.883375 2.270477 23 H 3.318369 4.205083 2.178085 2.276729 2.883369 21 22 23 21 C 0.000000 22 H 1.113756 0.000000 23 H 1.109826 1.773294 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144101 0.7783884 0.7423542 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9516584612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583658204580E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263833 -0.000000001 -0.000058967 2 6 -0.000112021 0.000000789 0.000113991 3 6 -0.000112034 -0.000000786 0.000113975 4 1 -0.000011844 0.000000001 -0.000012261 5 1 -0.000007589 -0.000002172 0.000016549 6 1 -0.000007591 0.000002174 0.000016547 7 1 -0.000032548 -0.000000002 -0.000010412 8 8 -0.000267504 0.000006513 0.000007354 9 8 -0.000267507 -0.000006510 0.000007349 10 6 0.000176124 0.000020379 -0.000033229 11 1 0.000013775 0.000002059 -0.000002140 12 6 0.000293879 -0.000014296 0.000088373 13 1 0.000027640 0.000003085 0.000023129 14 6 0.000293879 0.000014293 0.000088372 15 1 0.000027645 -0.000003085 0.000023127 16 6 0.000176111 -0.000020379 -0.000033242 17 1 0.000013777 -0.000002059 -0.000002142 18 6 0.000027700 0.000007168 -0.000134117 19 1 -0.000012466 -0.000002357 -0.000018159 20 1 0.000014587 -0.000001768 -0.000020905 21 6 0.000027697 -0.000007177 -0.000134124 22 1 0.000014593 0.000001770 -0.000020905 23 1 -0.000012470 0.000002361 -0.000018162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293879 RMS 0.000090599 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025312783 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85293 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676184 -0.000003 0.354946 2 6 0 -1.134529 0.672211 -1.200745 3 6 0 -1.134527 -0.672206 -1.200748 4 1 0 -3.741401 -0.000004 0.089179 5 1 0 -0.611348 1.449065 -1.714924 6 1 0 -0.611344 -1.449055 -1.714932 7 1 0 -2.443261 -0.000006 1.427012 8 8 0 -2.048954 -1.166136 -0.254048 9 8 0 -2.048958 1.166134 -0.254042 10 6 0 1.717993 -1.420519 0.351288 11 1 0 1.716461 -2.509381 0.371965 12 6 0 2.368669 -0.730887 -0.597687 13 1 0 2.927152 -1.222927 -1.390587 14 6 0 2.368665 0.730893 -0.597685 15 1 0 2.927143 1.222939 -1.390585 16 6 0 1.717986 1.420520 0.351293 17 1 0 1.716448 2.509381 0.371973 18 6 0 0.936504 0.771354 1.453684 19 1 0 1.323870 1.138295 2.426853 20 1 0 -0.114217 1.135163 1.389501 21 6 0 0.936503 -0.771361 1.453678 22 1 0 -0.114218 -1.135168 1.389484 23 1 0 1.323861 -1.138309 2.426847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291015 0.000000 3 C 2.291015 1.344417 0.000000 4 H 1.097870 2.985223 2.985223 0.000000 5 H 3.263083 1.068457 2.244523 3.892534 0.000000 6 H 3.263083 2.244523 1.068457 3.892533 2.898120 7 H 1.097077 3.011605 3.011605 1.864126 3.915032 8 O 1.457449 2.260958 1.405840 2.083757 3.322671 9 O 1.457449 1.405840 2.260958 2.083757 2.069045 10 C 4.618081 3.863316 3.332516 5.647260 4.234333 11 H 5.058913 4.552372 3.738553 6.013751 5.044115 12 C 5.185773 3.821617 3.555209 6.191843 3.857578 13 H 5.994981 4.486072 4.103239 6.939369 4.445865 14 C 5.185770 3.555206 3.821613 6.191841 3.262586 15 H 5.994976 4.103233 4.486065 6.939364 3.560513 16 C 4.618077 3.332511 3.863310 5.647256 3.113819 17 H 5.058905 3.738543 4.552363 6.013743 3.301219 18 C 3.854054 3.368234 3.663202 4.933524 3.590991 19 H 4.646391 4.406861 4.741426 5.693629 4.582135 20 H 2.987068 2.822186 3.319187 4.016952 3.159608 21 C 3.854051 3.663200 3.368231 4.933522 4.167274 22 H 2.987061 3.319178 2.822174 4.016945 4.069736 23 H 4.646383 4.741423 4.406856 5.693620 5.252981 6 7 8 9 10 6 H 0.000000 7 H 3.915032 0.000000 8 O 2.069045 2.083579 0.000000 9 O 3.322671 2.083579 2.332270 0.000000 10 C 3.113823 4.526707 3.823746 4.609460 0.000000 11 H 3.301228 4.971256 4.046549 5.299026 1.089059 12 C 3.262588 5.271458 4.452294 4.819980 1.341464 13 H 3.560519 6.186739 5.104565 5.635691 2.129609 14 C 3.857573 5.271456 4.819976 4.452293 2.439775 15 H 4.445857 6.186735 5.635685 5.104560 3.388810 16 C 4.234327 4.526704 4.609454 3.823743 2.841039 17 H 5.044106 4.971249 5.299018 4.046540 3.929955 18 C 4.167274 3.466774 3.947554 3.461959 2.574939 19 H 5.252982 4.060381 4.886060 4.308589 3.318257 20 H 4.069744 2.591228 3.426432 2.538782 3.311554 21 C 3.590987 3.466772 3.461955 3.947553 1.499132 22 H 3.159597 2.591225 2.538772 3.426425 2.125152 23 H 4.582130 4.060372 4.308580 4.886055 2.131415 11 12 13 14 15 11 H 0.000000 12 C 2.128060 0.000000 13 H 2.495461 1.087518 0.000000 14 C 3.444556 1.461780 2.181287 0.000000 15 H 4.301458 2.181287 2.445865 1.087518 0.000000 16 C 3.929955 2.439775 3.388810 1.341464 2.129609 17 H 5.018762 3.444556 4.301458 2.128060 2.495461 18 C 3.541422 2.918209 4.003712 2.502166 3.500919 19 H 4.205024 3.705845 4.766416 3.225741 4.141314 20 H 4.203506 3.687246 4.747568 3.205783 4.121463 21 C 2.190696 2.502166 3.500919 2.918209 4.003712 22 H 2.505033 3.205779 4.121459 3.687239 4.747560 23 H 2.501302 3.225744 4.141317 3.705851 4.766424 16 17 18 19 20 16 C 0.000000 17 H 1.089059 0.000000 18 C 1.499132 2.190696 0.000000 19 H 2.131414 2.501305 1.109845 0.000000 20 H 2.125153 2.505030 1.113774 1.773191 0.000000 21 C 2.574939 3.541422 1.542715 2.178051 2.177835 22 H 3.311549 4.203500 2.177835 2.883204 2.270331 23 H 3.318263 4.205030 2.178051 2.276604 2.883199 21 22 23 21 C 0.000000 22 H 1.113774 0.000000 23 H 1.109845 1.773191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210961 0.7731309 0.7364734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6683522184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584202839800E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234291 0.000000002 -0.000051341 2 6 -0.000105404 0.000000754 0.000099234 3 6 -0.000105393 -0.000000752 0.000099245 4 1 -0.000010082 -0.000000001 -0.000010439 5 1 -0.000007519 -0.000001996 0.000014449 6 1 -0.000007517 0.000001995 0.000014451 7 1 -0.000028806 0.000000002 -0.000009679 8 8 -0.000240081 0.000006062 0.000006415 9 8 -0.000240078 -0.000006061 0.000006420 10 6 0.000159912 0.000020857 -0.000030810 11 1 0.000012381 0.000002105 -0.000001968 12 6 0.000263559 -0.000014671 0.000084361 13 1 0.000023981 0.000003135 0.000022377 14 6 0.000263548 0.000014672 0.000084354 15 1 0.000023977 -0.000003134 0.000022376 16 6 0.000159915 -0.000020861 -0.000030809 17 1 0.000012381 -0.000002105 -0.000001967 18 6 0.000026647 0.000007152 -0.000121989 19 1 -0.000011428 -0.000002359 -0.000017675 20 1 0.000014541 -0.000001696 -0.000018668 21 6 0.000026646 -0.000007152 -0.000121989 22 1 0.000014540 0.000001697 -0.000018671 23 1 -0.000011430 0.000002356 -0.000017677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263559 RMS 0.000081636 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028175816 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11066 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689616 -0.000003 0.352381 2 6 0 -1.140254 0.672211 -1.195682 3 6 0 -1.140252 -0.672206 -1.195685 4 1 0 -3.753527 -0.000004 0.081456 5 1 0 -0.614544 1.449041 -1.707361 6 1 0 -0.614539 -1.449031 -1.707368 7 1 0 -2.461748 -0.000005 1.425534 8 8 0 -2.059394 -1.166131 -0.253576 9 8 0 -2.059398 1.166130 -0.253570 10 6 0 1.726702 -1.420521 0.350182 11 1 0 1.724868 -2.509384 0.370702 12 6 0 2.384399 -0.730889 -0.593937 13 1 0 2.948529 -1.222927 -1.382844 14 6 0 2.384394 0.730896 -0.593935 15 1 0 2.948519 1.222940 -1.382843 16 6 0 1.726695 1.420522 0.350187 17 1 0 1.724854 2.509384 0.370710 18 6 0 0.937765 0.771355 1.447250 19 1 0 1.318781 1.138224 2.422974 20 1 0 -0.112569 1.135108 1.376543 21 6 0 0.937764 -0.771362 1.447244 22 1 0 -0.112571 -1.135113 1.376525 23 1 0 1.318770 -1.138239 2.422968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291046 0.000000 3 C 2.291046 1.344417 0.000000 4 H 1.097865 2.985323 2.985323 0.000000 5 H 3.263157 1.068481 2.244520 3.892662 0.000000 6 H 3.263157 2.244520 1.068481 3.892662 2.898072 7 H 1.097078 3.011476 3.011477 1.864200 3.914962 8 O 1.457470 2.260948 1.405829 2.083791 3.322681 9 O 1.457470 1.405829 2.260948 2.083791 2.069094 10 C 4.639153 3.871519 3.342021 5.667715 4.236661 11 H 5.077893 4.559060 3.746692 6.032700 5.045822 12 C 5.212997 3.841089 3.576130 6.218077 3.871106 13 H 6.024553 4.510513 4.129946 6.968305 4.465447 14 C 5.212994 3.576127 3.841084 6.218074 3.278578 15 H 6.024547 4.129939 4.510505 6.968299 3.584948 16 C 4.639148 3.342016 3.871513 5.667711 3.117004 17 H 5.077884 3.746682 4.559050 6.032691 3.303860 18 C 3.866733 3.363492 3.658842 4.946576 3.580572 19 H 4.652973 4.399851 4.734891 5.701454 4.570998 20 H 2.996424 2.808335 3.307396 4.027692 3.140223 21 C 3.866730 3.658841 3.363489 4.946573 4.158291 22 H 2.996416 3.307386 2.808322 4.027684 4.054649 23 H 4.652964 4.734887 4.399844 5.701444 5.243219 6 7 8 9 10 6 H 0.000000 7 H 3.914962 0.000000 8 O 2.069094 2.083542 0.000000 9 O 3.322681 2.083542 2.332261 0.000000 10 C 3.117007 4.551632 3.842364 4.624914 0.000000 11 H 3.303869 4.993736 4.063827 5.312230 1.089058 12 C 3.278580 5.300716 4.478010 4.843744 1.341461 13 H 3.584954 6.217204 5.133982 5.662348 2.129621 14 C 3.871100 5.300713 4.843739 4.478008 2.439777 15 H 4.465438 6.217199 5.662341 5.133977 3.388820 16 C 4.236655 4.551628 4.624908 3.842360 2.841043 17 H 5.045812 4.993728 5.312220 4.063818 3.929959 18 C 4.158291 3.485994 3.953432 3.468663 2.574937 19 H 5.243219 4.072204 4.887334 4.310076 3.318138 20 H 4.054659 2.609506 3.426823 2.539364 3.311733 21 C 3.580567 3.485992 3.468658 3.953431 1.499125 22 H 3.140209 2.609503 2.539352 3.426815 2.125502 23 H 4.570991 4.072194 4.310065 4.887330 2.131322 11 12 13 14 15 11 H 0.000000 12 C 2.128040 0.000000 13 H 2.495444 1.087529 0.000000 14 C 3.444548 1.461785 2.181296 0.000000 15 H 4.301451 2.181296 2.445867 1.087529 0.000000 16 C 3.929959 2.439777 3.388820 1.341461 2.129621 17 H 5.018768 3.444548 4.301451 2.128040 2.495444 18 C 3.541431 2.918207 4.003720 2.502161 3.500927 19 H 4.204969 3.705519 4.766064 3.225397 4.140950 20 H 4.203595 3.687762 4.748144 3.206399 4.122158 21 C 2.190707 2.502161 3.500927 2.918207 4.003720 22 H 2.505290 3.206395 4.122155 3.687755 4.748136 23 H 2.501350 3.225401 4.140953 3.705527 4.766072 16 17 18 19 20 16 C 0.000000 17 H 1.089058 0.000000 18 C 1.499125 2.190707 0.000000 19 H 2.131322 2.501353 1.109866 0.000000 20 H 2.125503 2.505287 1.113785 1.773074 0.000000 21 C 2.574937 3.541431 1.542717 2.178013 2.177803 22 H 3.311727 4.203588 2.177803 2.883034 2.270221 23 H 3.318144 4.204976 2.178013 2.276463 2.883027 21 22 23 21 C 0.000000 22 H 1.113786 0.000000 23 H 1.109866 1.773074 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277543 0.7678596 0.7306209 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3817762942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584690720997E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205822 -0.000000001 -0.000043668 2 6 -0.000099578 0.000000720 0.000083638 3 6 -0.000099589 -0.000000715 0.000083623 4 1 -0.000008731 0.000000001 -0.000008635 5 1 -0.000007442 -0.000001760 0.000012205 6 1 -0.000007444 0.000001761 0.000012204 7 1 -0.000025045 -0.000000002 -0.000008646 8 8 -0.000214341 0.000005428 0.000004836 9 8 -0.000214346 -0.000005425 0.000004837 10 6 0.000144706 0.000021025 -0.000027622 11 1 0.000011099 0.000002120 -0.000001726 12 6 0.000233926 -0.000014819 0.000079875 13 1 0.000020438 0.000003141 0.000021408 14 6 0.000233928 0.000014816 0.000079875 15 1 0.000020441 -0.000003141 0.000021407 16 6 0.000144694 -0.000021025 -0.000027632 17 1 0.000011098 -0.000002120 -0.000001729 18 6 0.000026795 0.000007043 -0.000108770 19 1 -0.000010223 -0.000002324 -0.000016960 20 1 0.000014433 -0.000001624 -0.000016392 21 6 0.000026792 -0.000007050 -0.000108775 22 1 0.000014438 0.000001625 -0.000016390 23 1 -0.000010224 0.000002327 -0.000016962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233928 RMS 0.000072957 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031148036 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36838 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702845 -0.000003 0.349971 2 6 0 -1.146372 0.672212 -1.190981 3 6 0 -1.146370 -0.672206 -1.190985 4 1 0 -3.765524 -0.000004 0.074275 5 1 0 -0.618345 1.449019 -1.700354 6 1 0 -0.618342 -1.449009 -1.700362 7 1 0 -2.479653 -0.000006 1.424108 8 8 0 -2.069864 -1.166128 -0.253160 9 8 0 -2.069867 1.166126 -0.253153 10 6 0 1.735497 -1.420523 0.349178 11 1 0 1.733333 -2.509387 0.369517 12 6 0 2.400172 -0.730892 -0.590036 13 1 0 2.969895 -1.222930 -1.374929 14 6 0 2.400167 0.730899 -0.590035 15 1 0 2.969885 1.222942 -1.374928 16 6 0 1.735490 1.420524 0.349183 17 1 0 1.733319 2.509388 0.369523 18 6 0 0.939204 0.771355 1.440908 19 1 0 1.313918 1.138147 2.419124 20 1 0 -0.110698 1.135068 1.363756 21 6 0 0.939203 -0.771363 1.440902 22 1 0 -0.110698 -1.135073 1.363738 23 1 0 1.313908 -1.138161 2.419118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291074 0.000000 3 C 2.291074 1.344419 0.000000 4 H 1.097859 2.985416 2.985416 0.000000 5 H 3.263225 1.068504 2.244519 3.892777 0.000000 6 H 3.263226 2.244519 1.068504 3.892777 2.898027 7 H 1.097080 3.011346 3.011346 1.864273 3.914895 8 O 1.457490 2.260938 1.405815 2.083824 3.322690 9 O 1.457490 1.405815 2.260938 2.083824 2.069139 10 C 4.660125 3.880310 3.352199 5.688118 4.239744 11 H 5.096771 4.566227 3.755408 6.051579 5.048142 12 C 5.240096 3.861064 3.597575 6.244303 3.885392 13 H 6.053992 4.535312 4.157015 6.997258 4.485608 14 C 5.240092 3.597572 3.861058 6.244300 3.295440 15 H 6.053986 4.157007 4.535303 6.997251 3.610043 16 C 4.660120 3.352194 3.880303 5.688113 3.121210 17 H 5.096761 3.755397 4.566217 6.051569 3.307431 18 C 3.879389 3.359508 3.655181 4.959551 3.571095 19 H 4.659525 4.393516 4.728983 5.709154 4.560744 20 H 3.005890 2.795270 3.296294 4.038429 3.121705 21 C 3.879387 3.655180 3.359505 4.959548 4.150126 22 H 3.005883 3.296284 2.795258 4.038421 4.040284 23 H 4.659515 4.728980 4.393510 5.709144 5.234230 6 7 8 9 10 6 H 0.000000 7 H 3.914895 0.000000 8 O 2.069139 2.083505 0.000000 9 O 3.322690 2.083505 2.332254 0.000000 10 C 3.121216 4.576116 3.861127 4.640513 0.000000 11 H 3.307443 5.015816 4.081223 5.325547 1.089056 12 C 3.295443 5.329509 4.503792 4.867589 1.341457 13 H 3.610050 6.247217 5.163406 5.689039 2.129631 14 C 3.885385 5.329506 4.867584 4.503789 2.439780 15 H 4.485599 6.247213 5.689032 5.163401 3.388829 16 C 4.239737 4.576112 4.640506 3.861123 2.841047 17 H 5.048132 5.015808 5.325537 4.081213 3.929964 18 C 4.150126 3.504834 3.959570 3.475657 2.574935 19 H 5.234230 4.083703 4.888840 4.311827 3.318011 20 H 4.040294 2.627543 3.427571 2.540414 3.311925 21 C 3.571091 3.504832 3.475653 3.959569 1.499119 22 H 3.121693 2.627540 2.540403 3.427564 2.125853 23 H 4.560739 4.083693 4.311817 4.888835 2.131224 11 12 13 14 15 11 H 0.000000 12 C 2.128018 0.000000 13 H 2.495426 1.087539 0.000000 14 C 3.444541 1.461791 2.181305 0.000000 15 H 4.301445 2.181305 2.445871 1.087539 0.000000 16 C 3.929964 2.439779 3.388829 1.341457 2.129631 17 H 5.018775 3.444541 4.301445 2.128018 2.495426 18 C 3.541440 2.918204 4.003726 2.502155 3.500933 19 H 4.204914 3.705171 4.765687 3.225030 4.140561 20 H 4.203690 3.688303 4.748747 3.207038 4.122875 21 C 2.190717 2.502155 3.500933 2.918204 4.003726 22 H 2.505527 3.207034 4.122871 3.688295 4.748738 23 H 2.501408 3.225035 4.140564 3.705178 4.765696 16 17 18 19 20 16 C 0.000000 17 H 1.089056 0.000000 18 C 1.499119 2.190717 0.000000 19 H 2.131224 2.501412 1.109888 0.000000 20 H 2.125853 2.505524 1.113792 1.772947 0.000000 21 C 2.574935 3.541440 1.542718 2.177970 2.177778 22 H 3.311919 4.203684 2.177779 2.882863 2.270141 23 H 3.318017 4.204921 2.177970 2.276308 2.882857 21 22 23 21 C 0.000000 22 H 1.113792 0.000000 23 H 1.109888 1.772947 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343088 0.7625445 0.7247800 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0889063402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585123618989E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178605 0.000000001 -0.000036078 2 6 -0.000093911 0.000000676 0.000068006 3 6 -0.000093902 -0.000000673 0.000068014 4 1 -0.000007724 0.000000000 -0.000006915 5 1 -0.000007296 -0.000001484 0.000009925 6 1 -0.000007295 0.000001484 0.000009925 7 1 -0.000021359 0.000000001 -0.000007377 8 8 -0.000189946 0.000004649 0.000003066 9 8 -0.000189943 -0.000004649 0.000003071 10 6 0.000130179 0.000020910 -0.000024051 11 1 0.000009901 0.000002109 -0.000001452 12 6 0.000205252 -0.000014751 0.000074934 13 1 0.000017072 0.000003109 0.000020265 14 6 0.000205241 0.000014750 0.000074929 15 1 0.000017070 -0.000003108 0.000020264 16 6 0.000130183 -0.000020913 -0.000024055 17 1 0.000009900 -0.000002109 -0.000001452 18 6 0.000027317 0.000006891 -0.000095236 19 1 -0.000008974 -0.000002274 -0.000016102 20 1 0.000014248 -0.000001561 -0.000014171 21 6 0.000027320 -0.000006892 -0.000095234 22 1 0.000014248 0.000001561 -0.000014173 23 1 -0.000008975 0.000002272 -0.000016103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205252 RMS 0.000064599 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034330357 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62610 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715832 -0.000003 0.347757 2 6 0 -1.152958 0.672214 -1.186737 3 6 0 -1.152956 -0.672208 -1.186740 4 1 0 -3.777382 -0.000004 0.067772 5 1 0 -0.622867 1.448999 -1.694041 6 1 0 -0.622863 -1.448988 -1.694048 7 1 0 -2.496840 -0.000006 1.422760 8 8 0 -2.080374 -1.166125 -0.252820 9 8 0 -2.080378 1.166124 -0.252814 10 6 0 1.744408 -1.420526 0.348311 11 1 0 1.741896 -2.509391 0.368449 12 6 0 2.415981 -0.730895 -0.585977 13 1 0 2.991216 -1.222933 -1.366852 14 6 0 2.415975 0.730901 -0.585976 15 1 0 2.991205 1.222945 -1.366852 16 6 0 1.744400 1.420526 0.348315 17 1 0 1.741880 2.509391 0.368455 18 6 0 0.940869 0.771356 1.434709 19 1 0 1.309345 1.138065 2.415349 20 1 0 -0.108556 1.135039 1.351198 21 6 0 0.940868 -0.771363 1.434703 22 1 0 -0.108557 -1.135045 1.351178 23 1 0 1.309333 -1.138080 2.415344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291097 0.000000 3 C 2.291097 1.344422 0.000000 4 H 1.097853 2.985511 2.985511 0.000000 5 H 3.263288 1.068526 2.244519 3.892886 0.000000 6 H 3.263288 2.244519 1.068526 3.892886 2.897987 7 H 1.097082 3.011208 3.011208 1.864345 3.914823 8 O 1.457511 2.260927 1.405797 2.083855 3.322697 9 O 1.457511 1.405797 2.260927 2.083855 2.069176 10 C 4.680985 3.889815 3.363195 5.708481 4.243744 11 H 5.115544 4.573991 3.764840 6.070409 5.051219 12 C 5.267026 3.881617 3.619622 6.270513 3.900556 13 H 6.083242 4.560504 4.184483 7.026210 4.506425 14 C 5.267023 3.619619 3.881611 6.270509 3.313311 15 H 6.083236 4.184475 4.560494 7.026202 3.635886 16 C 4.680980 3.363188 3.889807 5.708475 3.126657 17 H 5.115534 3.764828 4.573979 6.070398 3.312152 18 C 3.892033 3.356474 3.652393 4.972465 3.562800 19 H 4.666067 4.388049 4.723882 5.716739 4.551616 20 H 3.015477 2.783180 3.286037 4.049171 3.104281 21 C 3.892030 3.652392 3.356470 4.972462 4.142983 22 H 3.015469 3.286026 2.783167 4.049164 4.026804 23 H 4.666057 4.723878 4.388042 5.716729 5.226224 6 7 8 9 10 6 H 0.000000 7 H 3.914823 0.000000 8 O 2.069176 2.083470 0.000000 9 O 3.322697 2.083470 2.332248 0.000000 10 C 3.126662 4.600055 3.880082 4.656296 0.000000 11 H 3.312165 5.037407 4.098791 5.339021 1.089054 12 C 3.313314 5.357708 4.529639 4.891515 1.341453 13 H 3.635894 6.276643 5.192814 5.715744 2.129638 14 C 3.900549 5.357705 4.891509 4.529636 2.439782 15 H 4.506414 6.276638 5.715736 5.192808 3.388838 16 C 4.243736 4.600050 4.656289 3.880077 2.841052 17 H 5.051207 5.037398 5.339010 4.098780 3.929969 18 C 4.142983 3.523207 3.966043 3.483031 2.574933 19 H 5.226224 4.094811 4.890666 4.313942 3.317878 20 H 4.026814 2.645250 3.428745 2.542027 3.312125 21 C 3.562796 3.523205 3.483027 3.966042 1.499112 22 H 3.104267 2.645247 2.542015 3.428738 2.126199 23 H 4.551609 4.094801 4.313931 4.890661 2.131124 11 12 13 14 15 11 H 0.000000 12 C 2.127996 0.000000 13 H 2.495405 1.087549 0.000000 14 C 3.444533 1.461796 2.181315 0.000000 15 H 4.301438 2.181315 2.445877 1.087549 0.000000 16 C 3.929969 2.439782 3.388838 1.341453 2.129638 17 H 5.018782 3.444533 4.301438 2.127996 2.495405 18 C 3.541448 2.918199 4.003730 2.502148 3.500936 19 H 4.204858 3.704810 4.765296 3.224650 4.140157 20 H 4.203788 3.688854 4.749359 3.207683 4.123596 21 C 2.190727 2.502148 3.500936 2.918199 4.003730 22 H 2.505746 3.207678 4.123592 3.688846 4.749350 23 H 2.501475 3.224655 4.140161 3.704817 4.765305 16 17 18 19 20 16 C 0.000000 17 H 1.089054 0.000000 18 C 1.499112 2.190727 0.000000 19 H 2.131123 2.501479 1.109912 0.000000 20 H 2.126199 2.505742 1.113792 1.772814 0.000000 21 C 2.574933 3.541448 1.542719 2.177925 2.177759 22 H 3.312118 4.203781 2.177759 2.882695 2.270084 23 H 3.317884 4.204866 2.177925 2.276145 2.882688 21 22 23 21 C 0.000000 22 H 1.113792 0.000000 23 H 1.109912 1.772814 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406941 0.7571685 0.7189437 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7877407301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSIRCPM6_EXO.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585503785086E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152835 0.000000001 -0.000028718 2 6 -0.000087841 0.000000628 0.000053161 3 6 -0.000087854 -0.000000625 0.000053150 4 1 -0.000006972 0.000000000 -0.000005334 5 1 -0.000007031 -0.000001184 0.000007725 6 1 -0.000007033 0.000001184 0.000007724 7 1 -0.000017837 -0.000000001 -0.000005959 8 8 -0.000166639 0.000003786 0.000001497 9 8 -0.000166640 -0.000003782 0.000001502 10 6 0.000116156 0.000020600 -0.000020444 11 1 0.000008762 0.000002078 -0.000001167 12 6 0.000177799 -0.000014525 0.000069625 13 1 0.000013908 0.000003050 0.000019020 14 6 0.000177799 0.000014523 0.000069626 15 1 0.000013910 -0.000003051 0.000019018 16 6 0.000116146 -0.000020602 -0.000020454 17 1 0.000008761 -0.000002078 -0.000001169 18 6 0.000027536 0.000006714 -0.000082104 19 1 -0.000007795 -0.000002208 -0.000015203 20 1 0.000013979 -0.000001514 -0.000012094 21 6 0.000027535 -0.000006719 -0.000082106 22 1 0.000013982 0.000001514 -0.000012092 23 1 -0.000007796 0.000002211 -0.000015205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177799 RMS 0.000056615 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037934467 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88381 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88381 2 -0.05308 -12.62610 3 -0.05304 -12.36838 4 -0.05299 -12.11066 5 -0.05293 -11.85293 6 -0.05287 -11.59520 7 -0.05281 -11.33748 8 -0.05273 -11.07976 9 -0.05266 -10.82205 10 -0.05257 -10.56436 11 -0.05248 -10.30668 12 -0.05238 -10.04901 13 -0.05227 -9.79136 14 -0.05215 -9.53372 15 -0.05202 -9.27609 16 -0.05187 -9.01845 17 -0.05171 -8.76081 18 -0.05152 -8.50317 19 -0.05132 -8.24552 20 -0.05109 -7.98785 21 -0.05083 -7.73019 22 -0.05053 -7.47251 23 -0.05020 -7.21484 24 -0.04983 -6.95717 25 -0.04941 -6.69949 26 -0.04893 -6.44182 27 -0.04839 -6.18415 28 -0.04778 -5.92648 29 -0.04710 -5.66881 30 -0.04633 -5.41114 31 -0.04547 -5.15346 32 -0.04450 -4.89578 33 -0.04341 -4.63809 34 -0.04220 -4.38040 35 -0.04084 -4.12270 36 -0.03933 -3.86501 37 -0.03766 -3.60730 38 -0.03581 -3.34960 39 -0.03377 -3.09190 40 -0.03152 -2.83419 41 -0.02907 -2.57649 42 -0.02639 -2.31880 43 -0.02350 -2.06111 44 -0.02040 -1.80343 45 -0.01710 -1.54576 46 -0.01364 -1.28811 47 -0.01011 -1.03047 48 -0.00663 -0.77284 49 -0.00345 -0.51523 50 -0.00101 -0.25763 51 0.00000 0.00000 52 -0.00127 0.25773 53 -0.00521 0.51540 54 -0.01141 0.77308 55 -0.01914 1.03075 56 -0.02781 1.28842 57 -0.03699 1.54610 58 -0.04640 1.80378 59 -0.05579 2.06147 60 -0.06498 2.31916 61 -0.07377 2.57686 62 -0.08195 2.83455 63 -0.08933 3.09223 64 -0.09567 3.34989 65 -0.10075 3.60745 66 -0.10440 3.86465 67 -0.10658 4.12012 68 -0.10763 4.37150 69 -0.10809 4.62525 70 -0.10821 4.85123 71 -0.10824 5.10450 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715832 -0.000003 0.347757 2 6 0 -1.152958 0.672214 -1.186737 3 6 0 -1.152956 -0.672208 -1.186740 4 1 0 -3.777382 -0.000004 0.067772 5 1 0 -0.622867 1.448999 -1.694041 6 1 0 -0.622863 -1.448988 -1.694048 7 1 0 -2.496840 -0.000006 1.422760 8 8 0 -2.080374 -1.166125 -0.252820 9 8 0 -2.080378 1.166124 -0.252814 10 6 0 1.744408 -1.420526 0.348311 11 1 0 1.741896 -2.509391 0.368449 12 6 0 2.415981 -0.730895 -0.585977 13 1 0 2.991216 -1.222933 -1.366852 14 6 0 2.415975 0.730901 -0.585976 15 1 0 2.991205 1.222945 -1.366852 16 6 0 1.744400 1.420526 0.348315 17 1 0 1.741880 2.509391 0.368455 18 6 0 0.940869 0.771356 1.434709 19 1 0 1.309345 1.138065 2.415349 20 1 0 -0.108556 1.135039 1.351198 21 6 0 0.940868 -0.771363 1.434703 22 1 0 -0.108557 -1.135045 1.351178 23 1 0 1.309333 -1.138080 2.415344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291097 0.000000 3 C 2.291097 1.344422 0.000000 4 H 1.097853 2.985511 2.985511 0.000000 5 H 3.263288 1.068526 2.244519 3.892886 0.000000 6 H 3.263288 2.244519 1.068526 3.892886 2.897987 7 H 1.097082 3.011208 3.011208 1.864345 3.914823 8 O 1.457511 2.260927 1.405797 2.083855 3.322697 9 O 1.457511 1.405797 2.260927 2.083855 2.069176 10 C 4.680985 3.889815 3.363195 5.708481 4.243744 11 H 5.115544 4.573991 3.764840 6.070409 5.051219 12 C 5.267026 3.881617 3.619622 6.270513 3.900556 13 H 6.083242 4.560504 4.184483 7.026210 4.506425 14 C 5.267023 3.619619 3.881611 6.270509 3.313311 15 H 6.083236 4.184475 4.560494 7.026202 3.635886 16 C 4.680980 3.363188 3.889807 5.708475 3.126657 17 H 5.115534 3.764828 4.573979 6.070398 3.312152 18 C 3.892033 3.356474 3.652393 4.972465 3.562800 19 H 4.666067 4.388049 4.723882 5.716739 4.551616 20 H 3.015477 2.783180 3.286037 4.049171 3.104281 21 C 3.892030 3.652392 3.356470 4.972462 4.142983 22 H 3.015469 3.286026 2.783167 4.049164 4.026804 23 H 4.666057 4.723878 4.388042 5.716729 5.226224 6 7 8 9 10 6 H 0.000000 7 H 3.914823 0.000000 8 O 2.069176 2.083470 0.000000 9 O 3.322697 2.083470 2.332248 0.000000 10 C 3.126662 4.600055 3.880082 4.656296 0.000000 11 H 3.312165 5.037407 4.098791 5.339021 1.089054 12 C 3.313314 5.357708 4.529639 4.891515 1.341453 13 H 3.635894 6.276643 5.192814 5.715744 2.129638 14 C 3.900549 5.357705 4.891509 4.529636 2.439782 15 H 4.506414 6.276638 5.715736 5.192808 3.388838 16 C 4.243736 4.600050 4.656289 3.880077 2.841052 17 H 5.051207 5.037398 5.339010 4.098780 3.929969 18 C 4.142983 3.523207 3.966043 3.483031 2.574933 19 H 5.226224 4.094811 4.890666 4.313942 3.317878 20 H 4.026814 2.645250 3.428745 2.542027 3.312125 21 C 3.562796 3.523205 3.483027 3.966042 1.499112 22 H 3.104267 2.645247 2.542015 3.428738 2.126199 23 H 4.551609 4.094801 4.313931 4.890661 2.131124 11 12 13 14 15 11 H 0.000000 12 C 2.127996 0.000000 13 H 2.495405 1.087549 0.000000 14 C 3.444533 1.461796 2.181315 0.000000 15 H 4.301438 2.181315 2.445877 1.087549 0.000000 16 C 3.929969 2.439782 3.388838 1.341453 2.129638 17 H 5.018782 3.444533 4.301438 2.127996 2.495405 18 C 3.541448 2.918199 4.003730 2.502148 3.500936 19 H 4.204858 3.704810 4.765296 3.224650 4.140157 20 H 4.203788 3.688854 4.749359 3.207683 4.123596 21 C 2.190727 2.502148 3.500936 2.918199 4.003730 22 H 2.505746 3.207678 4.123592 3.688846 4.749350 23 H 2.501475 3.224655 4.140161 3.704817 4.765305 16 17 18 19 20 16 C 0.000000 17 H 1.089054 0.000000 18 C 1.499112 2.190727 0.000000 19 H 2.131123 2.501479 1.109912 0.000000 20 H 2.126199 2.505742 1.113792 1.772814 0.000000 21 C 2.574933 3.541448 1.542719 2.177925 2.177759 22 H 3.312118 4.203781 2.177759 2.882695 2.270084 23 H 3.317884 4.204866 2.177925 2.276145 2.882688 21 22 23 21 C 0.000000 22 H 1.113792 0.000000 23 H 1.109912 1.772814 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406941 0.7571685 0.7189437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 1 1 C 1S 0.33041 0.00000 -0.02301 -0.42724 0.00293 2 1PX 0.14241 0.00000 -0.00312 0.02034 -0.00275 3 1PY 0.00000 0.24724 0.00003 0.00000 0.00000 4 1PZ -0.13575 0.00000 0.01309 -0.02481 -0.01542 5 2 C 1S 0.29910 0.15411 0.01067 0.46531 -0.00892 6 1PX -0.12758 -0.10196 0.02037 0.04235 -0.01098 7 1PY -0.07634 0.11711 -0.00246 -0.12856 0.00596 8 1PZ 0.12867 0.10274 -0.00313 -0.04235 -0.00196 9 3 C 1S 0.29910 -0.15411 0.01064 0.46531 -0.00892 10 1PX -0.12758 0.10196 0.02039 0.04235 -0.01098 11 1PY 0.07634 0.11711 0.00249 0.12856 -0.00596 12 1PZ 0.12867 -0.10274 -0.00316 -0.04235 -0.00196 13 4 H 1S 0.10192 0.00000 -0.01005 -0.19306 0.00428 14 5 H 1S 0.06380 0.06226 0.01287 0.18854 -0.00305 15 6 H 1S 0.06380 -0.06226 0.01285 0.18854 -0.00305 16 7 H 1S 0.10205 0.00000 -0.00078 -0.19753 -0.01230 17 8 O 1S 0.47964 -0.62802 -0.03433 -0.14056 0.02566 18 1PX 0.04655 -0.04468 0.00866 0.19295 -0.00944 19 1PY 0.21731 -0.09049 -0.01189 -0.05820 0.00298 20 1PZ -0.04950 0.04760 0.00218 -0.19052 -0.00672 21 9 O 1S 0.47964 0.62802 -0.03420 -0.14056 0.02566 22 1PX 0.04655 0.04468 0.00867 0.19295 -0.00944 23 1PY -0.21731 -0.09049 0.01187 0.05820 -0.00298 24 1PZ -0.04950 -0.04760 0.00217 -0.19052 -0.00672 25 10 C 1S 0.01342 -0.00753 0.36772 -0.01289 0.06417 26 1PX -0.00426 0.00219 0.00317 -0.00273 0.13641 27 1PY 0.00449 0.00004 0.11758 -0.00430 0.03049 28 1PZ 0.00148 -0.00024 -0.00769 -0.00635 -0.18694 29 11 H 1S 0.00463 -0.00375 0.11779 -0.00341 0.01212 30 12 C 1S 0.00835 -0.00295 0.35556 -0.00857 0.40536 31 1PX -0.00375 0.00142 -0.07111 -0.00159 0.01202 32 1PY 0.00099 0.00208 0.04485 -0.00113 0.07202 33 1PZ 0.00315 -0.00103 0.09716 -0.00612 -0.01615 34 13 H 1S 0.00203 -0.00116 0.10758 -0.00175 0.17954 35 14 C 1S 0.00835 0.00287 0.35556 -0.00857 0.40536 36 1PX -0.00375 -0.00141 -0.07111 -0.00159 0.01203 37 1PY -0.00099 0.00209 -0.04485 0.00113 -0.07202 38 1PZ 0.00315 0.00101 0.09716 -0.00612 -0.01615 39 15 H 1S 0.00203 0.00114 0.10758 -0.00175 0.17954 40 16 C 1S 0.01342 0.00745 0.36773 -0.01289 0.06417 41 1PX -0.00426 -0.00219 0.00317 -0.00273 0.13641 42 1PY -0.00449 0.00006 -0.11758 0.00430 -0.03048 43 1PZ 0.00148 0.00024 -0.00769 -0.00635 -0.18694 44 17 H 1S 0.00463 0.00373 0.11779 -0.00341 0.01212 45 18 C 1S 0.02420 0.00726 0.36369 -0.02440 -0.39666 46 1PX -0.00579 -0.00212 0.04886 -0.00386 0.04505 47 1PY -0.00329 0.00422 -0.05161 0.00406 0.07255 48 1PZ -0.00437 -0.00189 -0.06738 -0.00358 -0.06072 49 19 H 1S 0.00798 0.00274 0.13819 -0.01240 -0.18733 50 20 H 1S 0.02261 0.01024 0.13796 -0.00804 -0.18559 51 21 C 1S 0.02420 -0.00734 0.36369 -0.02440 -0.39666 52 1PX -0.00579 0.00211 0.04886 -0.00386 0.04505 53 1PY 0.00329 0.00421 0.05161 -0.00406 -0.07255 54 1PZ -0.00437 0.00190 -0.06738 -0.00358 -0.06072 55 22 H 1S 0.02261 -0.01027 0.13796 -0.00804 -0.18559 56 23 H 1S 0.00798 -0.00277 0.13819 -0.01240 -0.18733 6 7 8 9 10 O O O O O Eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 1 1 C 1S 0.00000 0.47911 0.00000 0.00000 0.00973 2 1PX 0.00000 -0.09322 0.00000 0.00000 -0.01225 3 1PY 0.01070 0.00000 -0.29933 0.02506 0.00000 4 1PZ 0.00000 0.08892 0.00000 0.00000 -0.01161 5 2 C 1S -0.01001 0.21571 0.35510 -0.03112 0.00143 6 1PX -0.00775 0.11112 0.00758 0.00307 -0.00056 7 1PY -0.00788 -0.21918 0.26059 -0.02272 0.00228 8 1PZ 0.00106 -0.11462 -0.00515 0.00370 -0.00732 9 3 C 1S 0.01001 0.21571 -0.35510 0.03112 0.00143 10 1PX 0.00775 0.11111 -0.00758 -0.00307 -0.00056 11 1PY -0.00788 0.21918 0.26059 -0.02272 -0.00228 12 1PZ -0.00106 -0.11462 0.00515 -0.00370 -0.00732 13 4 H 1S 0.00000 0.25001 0.00000 0.00000 0.01284 14 5 H 1S -0.01347 0.07720 0.26959 -0.02424 0.00524 15 6 H 1S 0.01347 0.07720 -0.26959 0.02424 0.00524 16 7 H 1S 0.00000 0.25176 0.00000 0.00000 -0.00743 17 8 O 1S -0.01695 -0.36626 0.13416 -0.00446 0.00192 18 1PX 0.00869 -0.11112 -0.28700 0.01807 -0.01183 19 1PY -0.00382 0.17184 0.06511 -0.00423 0.00203 20 1PZ -0.00237 0.10551 0.28194 -0.03220 -0.00507 21 9 O 1S 0.01695 -0.36626 -0.13416 0.00446 0.00192 22 1PX -0.00869 -0.11112 0.28700 -0.01808 -0.01183 23 1PY -0.00382 -0.17184 0.06511 -0.00423 -0.00203 24 1PZ 0.00237 0.10551 -0.28194 0.03220 -0.00507 25 10 C 1S 0.46964 -0.00907 0.01861 0.02480 0.36061 26 1PX 0.01672 0.00100 0.02242 0.18768 -0.00839 27 1PY 0.00191 -0.00063 0.00197 0.01560 -0.14668 28 1PZ -0.02589 -0.00876 -0.01817 -0.25886 0.01256 29 11 H 1S 0.21525 -0.00386 0.00616 -0.00261 0.25234 30 12 C 1S 0.26654 0.00600 0.03307 0.28311 -0.21070 31 1PX -0.06436 -0.00037 0.00080 0.00290 -0.13780 32 1PY -0.18186 0.00275 -0.02121 -0.17946 -0.24172 33 1PZ 0.08865 -0.00592 0.00515 -0.00404 0.19188 34 13 H 1S 0.11431 0.00437 0.01824 0.17633 -0.15811 35 14 C 1S -0.26654 0.00600 -0.03307 -0.28311 -0.21070 36 1PX 0.06436 -0.00037 -0.00080 -0.00290 -0.13780 37 1PY -0.18186 -0.00275 -0.02121 -0.17946 0.24172 38 1PZ -0.08865 -0.00592 -0.00515 0.00404 0.19188 39 15 H 1S -0.11431 0.00437 -0.01824 -0.17633 -0.15811 40 16 C 1S -0.46964 -0.00907 -0.01861 -0.02480 0.36061 41 1PX -0.01672 0.00100 -0.02242 -0.18768 -0.00839 42 1PY 0.00191 0.00063 0.00197 0.01559 0.14668 43 1PZ 0.02589 -0.00876 0.01817 0.25886 0.01256 44 17 H 1S -0.21525 -0.00386 -0.00616 0.00261 0.25234 45 18 C 1S -0.23117 -0.01864 0.02209 0.35683 -0.14488 46 1PX -0.04986 -0.00781 -0.00829 -0.01825 0.11311 47 1PY -0.13960 0.00223 0.01188 0.19642 0.16510 48 1PZ 0.06805 -0.00270 0.00132 0.02655 -0.15202 49 19 H 1S -0.10529 -0.01069 0.01116 0.20537 -0.09050 50 20 H 1S -0.10484 0.00066 0.01961 0.20125 -0.08944 51 21 C 1S 0.23117 -0.01864 -0.02209 -0.35683 -0.14488 52 1PX 0.04986 -0.00781 0.00829 0.01825 0.11312 53 1PY -0.13960 -0.00223 0.01188 0.19642 -0.16510 54 1PZ -0.06805 -0.00270 -0.00132 -0.02655 -0.15202 55 22 H 1S 0.10484 0.00066 -0.01961 -0.20125 -0.08944 56 23 H 1S 0.10529 -0.01069 -0.01116 -0.20537 -0.09050 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 1 1 C 1S -0.11673 -0.01876 -0.00105 0.00000 -0.14580 2 1PX 0.21080 0.39945 0.15361 -0.00001 0.24349 3 1PY 0.00000 0.00000 0.00000 -0.00109 0.00000 4 1PZ -0.26471 0.35925 0.16019 0.00000 -0.21331 5 2 C 1S -0.10247 -0.01326 0.00312 0.00040 0.02213 6 1PX -0.19883 0.11964 0.07249 -0.00418 0.22573 7 1PY -0.28382 -0.03118 -0.00382 0.00052 -0.21389 8 1PZ 0.17069 0.15603 0.04700 -0.00473 -0.23873 9 3 C 1S -0.10247 -0.01326 0.00312 -0.00040 0.02213 10 1PX -0.19883 0.11964 0.07249 0.00417 0.22573 11 1PY 0.28382 0.03118 0.00382 0.00052 0.21389 12 1PZ 0.17069 0.15603 0.04700 0.00473 -0.23873 13 4 H 1S -0.15521 -0.31805 -0.12384 0.00000 -0.20834 14 5 H 1S -0.29581 -0.02915 0.00707 0.00108 0.05599 15 6 H 1S -0.29581 -0.02915 0.00707 -0.00108 0.05599 16 7 H 1S -0.20862 0.27316 0.11930 0.00000 -0.19733 17 8 O 1S -0.18734 -0.01991 0.01357 -0.00277 0.17365 18 1PX 0.00512 0.25587 0.09267 0.01342 -0.31301 19 1PY 0.33582 0.03894 -0.00839 -0.00056 -0.02777 20 1PZ -0.04996 0.25893 0.11867 0.01481 0.31406 21 9 O 1S -0.18734 -0.01991 0.01357 0.00276 0.17365 22 1PX 0.00512 0.25587 0.09267 -0.01341 -0.31301 23 1PY -0.33582 -0.03894 0.00839 -0.00056 0.02777 24 1PZ -0.04996 0.25893 0.11867 -0.01482 0.31406 25 10 C 1S 0.00594 0.01398 -0.02294 -0.23799 -0.00108 26 1PX 0.01408 -0.01342 -0.02372 0.04527 0.01536 27 1PY 0.02272 -0.13762 0.32149 0.20809 -0.00895 28 1PZ 0.01434 -0.03534 -0.00479 -0.06729 0.01732 29 11 H 1S -0.01256 0.09528 -0.22090 -0.26603 0.00593 30 12 C 1S -0.00049 0.01383 -0.03428 0.23565 -0.00171 31 1PX 0.00007 0.05189 -0.19339 0.11351 0.01590 32 1PY 0.01000 -0.07923 0.17557 -0.11089 -0.00408 33 1PZ 0.02746 -0.10245 0.24367 -0.15810 -0.00498 34 13 H 1S -0.01604 0.09466 -0.24857 0.27134 0.00893 35 14 C 1S -0.00049 0.01383 -0.03428 -0.23565 -0.00172 36 1PX 0.00007 0.05189 -0.19338 -0.11351 0.01589 37 1PY -0.01000 0.07923 -0.17557 -0.11089 0.00407 38 1PZ 0.02746 -0.10245 0.24367 0.15809 -0.00497 39 15 H 1S -0.01604 0.09466 -0.24857 -0.27134 0.00892 40 16 C 1S 0.00594 0.01398 -0.02294 0.23799 -0.00108 41 1PX 0.01408 -0.01342 -0.02372 -0.04528 0.01536 42 1PY -0.02272 0.13762 -0.32149 0.20809 0.00896 43 1PZ 0.01434 -0.03534 -0.00479 0.06728 0.01732 44 17 H 1S -0.01256 0.09528 -0.22090 0.26603 0.00594 45 18 C 1S 0.00599 -0.02210 -0.02241 -0.19195 0.00560 46 1PX 0.03505 -0.12956 0.07502 0.12008 0.06026 47 1PY -0.01262 0.07290 -0.13142 -0.06666 -0.00053 48 1PZ 0.00249 0.01466 -0.19656 -0.16214 0.04784 49 19 H 1S 0.00882 -0.01311 -0.13991 -0.17638 0.04555 50 20 H 1S -0.02787 0.10634 -0.06847 -0.17271 -0.04358 51 21 C 1S 0.00599 -0.02210 -0.02241 0.19195 0.00561 52 1PX 0.03505 -0.12956 0.07502 -0.12009 0.06026 53 1PY 0.01262 -0.07290 0.13143 -0.06666 0.00053 54 1PZ 0.00249 0.01466 -0.19656 0.16213 0.04784 55 22 H 1S -0.02787 0.10634 -0.06847 0.17272 -0.04357 56 23 H 1S 0.00882 -0.01311 -0.13991 0.17637 0.04555 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 1 1 C 1S 0.00000 0.03482 0.00483 0.00000 0.07684 2 1PX 0.00000 0.05933 0.00484 0.00000 0.28776 3 1PY 0.37482 0.00000 0.00000 -0.00566 0.00000 4 1PZ 0.00000 0.17441 0.00674 0.00000 -0.27507 5 2 C 1S 0.19625 0.01781 0.00014 -0.00393 -0.03874 6 1PX 0.23031 -0.02647 0.00463 0.00254 0.07627 7 1PY 0.13677 0.02660 0.00476 -0.00096 0.43486 8 1PZ -0.23138 0.02144 0.00691 0.00190 -0.06252 9 3 C 1S -0.19625 0.01781 0.00014 0.00393 -0.03874 10 1PX -0.23031 -0.02647 0.00463 -0.00254 0.07627 11 1PY 0.13677 -0.02660 -0.00476 -0.00097 -0.43486 12 1PZ 0.23138 0.02144 0.00691 -0.00190 -0.06252 13 4 H 1S 0.00000 -0.05327 -0.00212 0.00000 -0.12138 14 5 H 1S 0.33251 0.00173 0.00160 -0.00064 0.26610 15 6 H 1S -0.33251 0.00173 0.00160 0.00064 0.26610 16 7 H 1S 0.00000 0.13723 0.00428 0.00000 -0.12652 17 8 O 1S 0.08613 -0.01055 -0.00202 -0.00313 -0.13874 18 1PX 0.26173 0.09635 0.00903 -0.00941 0.01078 19 1PY -0.12812 -0.01233 0.00349 0.01051 0.33299 20 1PZ -0.24967 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0.11439 -0.34145 -0.00974 51 21 C 1S 0.01462 0.22632 0.09114 -0.38220 0.07641 52 1PX -0.37151 -0.07616 -0.02632 0.14080 0.06795 53 1PY 0.00372 -0.14368 -0.12565 0.02323 0.05382 54 1PZ -0.28071 0.08905 0.02372 -0.15633 -0.09691 55 22 H 1S -0.36885 -0.23145 -0.11439 0.34145 0.00974 56 23 H 1S 0.34158 -0.21590 -0.10309 0.30925 0.01458 56 V Eigenvalues -- 0.24225 1 1 C 1S -0.00945 2 1PX 0.00702 3 1PY 0.00000 4 1PZ -0.01406 5 2 C 1S 0.00311 6 1PX -0.00093 7 1PY 0.00099 8 1PZ 0.00669 9 3 C 1S 0.00311 10 1PX -0.00093 11 1PY -0.00099 12 1PZ 0.00669 13 4 H 1S 0.00728 14 5 H 1S 0.00216 15 6 H 1S 0.00216 16 7 H 1S 0.02581 17 8 O 1S -0.00126 18 1PX 0.00274 19 1PY -0.00341 20 1PZ 0.00629 21 9 O 1S -0.00126 22 1PX 0.00274 23 1PY 0.00341 24 1PZ 0.00628 25 10 C 1S 0.10066 26 1PX 0.15952 27 1PY 0.00482 28 1PZ -0.21603 29 11 H 1S -0.05460 30 12 C 1S -0.28397 31 1PX -0.02738 32 1PY 0.21615 33 1PZ 0.03163 34 13 H 1S 0.28994 35 14 C 1S -0.28397 36 1PX -0.02737 37 1PY -0.21615 38 1PZ 0.03163 39 15 H 1S 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8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.859816 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.177684 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859816 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.120625 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867349 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.261017 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862476 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851395 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.261018 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851395 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862477 Mulliken charges: 1 1 C 0.198142 2 C -0.017778 3 C -0.017778 4 H 0.131996 5 H 0.191559 6 H 0.191559 7 H 0.129013 8 O -0.402994 9 O -0.402994 10 C -0.120625 11 H 0.132651 12 C -0.177684 13 H 0.140184 14 C -0.177684 15 H 0.140184 16 C -0.120625 17 H 0.132651 18 C -0.261017 19 H 0.137524 20 H 0.148605 21 C -0.261018 22 H 0.148605 23 H 0.137523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459151 2 C 0.173781 3 C 0.173781 8 O -0.402994 9 O -0.402994 10 C 0.012027 12 C -0.037500 14 C -0.037500 16 C 0.012026 18 C 0.025111 21 C 0.025111 APT charges: 1 1 C 0.198142 2 C -0.017778 3 C -0.017778 4 H 0.131996 5 H 0.191559 6 H 0.191559 7 H 0.129013 8 O -0.402994 9 O -0.402994 10 C -0.120625 11 H 0.132651 12 C -0.177684 13 H 0.140184 14 C -0.177684 15 H 0.140184 16 C -0.120625 17 H 0.132651 18 C -0.261017 19 H 0.137524 20 H 0.148605 21 C -0.261018 22 H 0.148605 23 H 0.137523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459151 2 C 0.173781 3 C 0.173781 8 O -0.402994 9 O -0.402994 10 C 0.012027 12 C -0.037500 14 C -0.037500 16 C 0.012026 18 C 0.025111 21 C 0.025111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617877407301D+02 E-N=-6.474836155156D+02 KE=-3.714473209909D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181810 -1.009053 2 O -1.071363 -0.858128 3 O -1.071137 -1.114487 4 O -0.979094 -0.925786 5 O -0.952699 -0.998356 6 O -0.949683 -0.984774 7 O -0.886481 -0.795768 8 O -0.813322 -0.718472 9 O -0.797136 -0.824491 10 O -0.760617 -0.785300 11 O -0.659851 -0.595854 12 O -0.639945 -0.585717 13 O -0.630511 -0.636382 14 O -0.588084 -0.652112 15 O -0.583026 -0.459975 16 O -0.577081 -0.509531 17 O -0.567027 -0.600576 18 O -0.534150 -0.496594 19 O -0.511674 -0.531434 20 O -0.507444 -0.438661 21 O -0.495154 -0.324223 22 O -0.483286 -0.508371 23 O -0.470433 -0.379389 24 O -0.466817 -0.436560 25 O -0.451550 -0.428859 26 O -0.427179 -0.445185 27 O -0.416831 -0.443096 28 O -0.414498 -0.447731 29 O -0.322166 -0.378875 30 O -0.322068 -0.258628 31 V 0.021108 -0.299154 32 V 0.029792 -0.254010 33 V 0.048934 -0.179868 34 V 0.070660 -0.142409 35 V 0.079814 -0.258059 36 V 0.099430 -0.125475 37 V 0.148259 -0.216102 38 V 0.151852 -0.098805 39 V 0.154064 -0.223900 40 V 0.168930 -0.200638 41 V 0.171699 -0.217101 42 V 0.172950 -0.268138 43 V 0.179981 -0.240940 44 V 0.182762 -0.195034 45 V 0.200151 -0.274937 46 V 0.204475 -0.224117 47 V 0.206036 -0.250963 48 V 0.210519 -0.214739 49 V 0.216809 -0.251406 50 V 0.220903 -0.256697 51 V 0.222264 -0.250881 52 V 0.229731 -0.263691 53 V 0.232583 -0.243018 54 V 0.238070 -0.260327 55 V 0.240838 -0.189515 56 V 0.242254 -0.228701 Total kinetic energy from orbitals=-3.714473209909D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.003 0.000 77.619 -24.842 0.000 50.933 This type of calculation cannot be archived. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 10 minutes 45.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:17:26 2017.