Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5148. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; -------- endo IRC -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60044 -0.70394 1.45255 C 0.60051 0.70403 1.45252 C 0.99064 1.35667 0.29091 C 2.08105 0.77122 -0.57433 C 2.08102 -0.77135 -0.57423 C 0.99046 -1.35666 0.29094 H 0.13868 -1.24931 2.27034 H 0.13875 1.24948 2.27026 H 0.83621 2.43004 0.18874 H 2.01849 1.15692 -1.60868 H 2.01863 -1.15718 -1.60853 H 0.83597 -2.43002 0.18883 H 3.05463 1.13681 -0.1826 H 3.05453 -1.1369 -0.18227 C -0.62254 0.69964 -0.95584 C -0.62255 -0.6997 -0.95579 C -2.40403 0.00005 0.32816 H -3.44958 0.00006 -0.00436 H -2.23771 0.00008 1.41334 O -1.74922 1.16427 -0.24387 O -1.74928 -1.16423 -0.24379 H -0.2952 1.41435 -1.6865 H -0.29535 -1.41442 -1.68651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600436 -0.703940 1.452554 2 6 0 0.600506 0.704033 1.452515 3 6 0 0.990638 1.356670 0.290906 4 6 0 2.081047 0.771221 -0.574333 5 6 0 2.081023 -0.771348 -0.574232 6 6 0 0.990464 -1.356658 0.290935 7 1 0 0.138677 -1.249307 2.270340 8 1 0 0.138753 1.249480 2.270256 9 1 0 0.836205 2.430036 0.188738 10 1 0 2.018486 1.156922 -1.608676 11 1 0 2.018630 -1.157180 -1.608532 12 1 0 0.835966 -2.430024 0.188832 13 1 0 3.054625 1.136813 -0.182597 14 1 0 3.054526 -1.136899 -0.182265 15 6 0 -0.622542 0.699641 -0.955844 16 6 0 -0.622551 -0.699697 -0.955786 17 6 0 -2.404030 0.000046 0.328155 18 1 0 -3.449582 0.000063 -0.004357 19 1 0 -2.237711 0.000084 1.413342 20 8 0 -1.749219 1.164268 -0.243870 21 8 0 -1.749278 -1.164234 -0.243793 22 1 0 -0.295202 1.414352 -1.686495 23 1 0 -0.295347 -1.414420 -1.686505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407973 0.000000 3 C 2.397456 1.388335 0.000000 4 C 2.911457 2.510902 1.510093 0.000000 5 C 2.510885 2.911423 2.542806 1.542569 0.000000 6 C 1.388352 2.397453 2.713328 2.542819 1.510106 7 H 1.086011 2.167409 3.381584 3.993432 3.477462 8 H 2.167403 1.086015 2.157551 3.477488 3.993403 9 H 3.387421 2.152155 1.089221 2.209881 3.518601 10 H 3.852895 3.403919 2.169051 1.105687 2.189112 11 H 3.403961 3.852947 3.314223 2.189108 1.105683 12 H 2.152170 3.387425 3.791226 3.518610 2.209896 13 H 3.476368 2.980535 2.128987 1.111291 2.177695 14 H 2.980377 3.476169 3.271301 2.177682 1.111294 15 C 3.044026 2.701122 2.142060 2.731312 3.101403 16 C 2.701077 3.044050 2.895732 3.101378 2.731305 17 C 3.284309 3.284360 3.655898 4.639516 4.639510 18 H 4.361291 4.361337 4.652216 5.613147 5.613147 19 H 2.924426 2.924475 3.677285 4.816345 4.816329 20 O 3.448033 2.934407 2.798182 3.864535 4.304242 21 O 2.934386 3.448096 3.761383 4.304257 3.864551 22 H 3.891395 3.340693 2.359412 2.701311 3.414800 23 H 3.340793 3.891509 3.639073 3.414850 2.701449 6 7 8 9 10 6 C 0.000000 7 H 2.157570 0.000000 8 H 3.381579 2.498787 0.000000 9 H 3.791212 4.284528 2.492563 0.000000 10 H 3.314127 4.936637 4.311389 2.499861 0.000000 11 H 2.169076 4.311422 4.936694 4.182873 2.314102 12 H 1.089224 2.492585 4.284528 4.860060 4.182771 13 H 3.271451 4.495912 3.812019 2.594553 1.762864 14 H 2.128982 3.811834 4.495709 4.216825 2.893033 15 C 2.895619 3.845272 3.360002 2.536194 2.758682 16 C 2.141898 3.359974 3.845286 3.637737 3.293687 17 C 3.655765 3.434869 3.434907 4.052581 4.964708 18 H 4.652085 4.428405 4.428437 4.930520 5.814803 19 H 3.677181 2.818270 2.818310 4.105275 5.346595 20 O 3.761243 3.963679 3.145239 2.910968 4.007287 21 O 2.798061 3.145231 3.963725 4.448661 4.631060 22 H 3.638910 4.789559 3.983890 2.414165 2.329266 23 H 2.359431 3.984001 4.789652 4.424566 3.460012 11 12 13 14 15 11 H 0.000000 12 H 2.499869 0.000000 13 H 2.892919 4.216958 0.000000 14 H 1.762875 2.594589 2.273712 0.000000 15 C 3.293869 3.637627 3.782934 4.182360 0.000000 16 C 2.758841 2.536031 4.182369 3.782906 1.399338 17 C 4.964862 4.052434 5.599109 5.599018 2.304731 18 H 5.814975 4.930372 6.605201 6.605131 3.063804 19 H 5.346721 4.105160 5.643403 5.643267 2.951473 20 O 4.631210 4.448522 4.804313 5.326831 1.411448 21 O 4.007455 2.910820 5.326917 4.804276 2.291415 22 H 3.460155 4.424434 3.682401 4.471271 1.073226 23 H 2.329537 2.414168 4.471336 3.682581 2.260570 16 17 18 19 20 16 C 0.000000 17 C 2.304737 0.000000 18 H 3.063819 1.097152 0.000000 19 H 2.951475 1.097858 1.865074 0.000000 20 O 2.291412 1.453067 2.074602 2.083339 0.000000 21 O 1.411468 1.453056 2.074597 2.083339 2.328502 22 H 2.260596 3.241332 3.844465 3.922051 2.063462 23 H 1.073239 3.241313 3.844422 3.922072 3.293110 21 22 23 21 O 0.000000 22 H 3.293149 0.000000 23 H 2.063474 2.828772 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): 1.9533671 1.0814105 0.9942722 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134659600325 -1.330253813984 2.744929253228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.134791881155 1.330429558514 2.744855553908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.872034516830 2.563734752702 0.549732670413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.932608899663 1.457396477930 -1.085332079079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.932563546236 -1.457636473149 -1.085141216739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.871705704482 -2.563712075988 0.549787472471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.262061550930 -2.360848085897 4.290320828536 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.262205170116 2.361175008518 4.290162091540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.580198440950 4.592102533053 0.356663130869 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 H10 Shell 10 S 6 bf 28 - 28 3.814385743064 2.186265737110 -3.039957076546 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.814657863627 -2.186753286453 -3.039684955983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.579746796404 -4.592079856339 0.356840765125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 5.772404688666 2.148265234304 -0.345058322687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.772217605779 -2.148427750752 -0.344430933610 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 C15 Shell 15 SP 6 bf 33 - 36 -1.176433886219 1.322129881338 -1.806283385762 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 C16 Shell 16 SP 6 bf 37 - 40 -1.176450893754 -1.322235706002 -1.806173781646 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 C17 Shell 17 SP 6 bf 41 - 44 -4.542958315241 0.000086927402 0.620123079137 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 H18 Shell 18 S 6 bf 45 - 45 -6.518765252932 0.000119052746 -0.008233536761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -4.228660954546 0.000158736995 2.670829312105 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 O20 Shell 20 SP 6 bf 47 - 50 -3.305544856440 2.200147665283 -0.460847512027 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 O21 Shell 21 SP 6 bf 51 - 54 -3.305656350282 -2.200083414594 -0.460702003115 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 H22 Shell 22 S 6 bf 55 - 55 -0.557850933880 2.672737935499 -3.187013674481 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 -0.558124944169 -2.672866436876 -3.187032571742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1408726818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376780718E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.89D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07832 0.31889 0.02255 0.34713 -0.26122 2 1PX -0.00693 0.04181 -0.00277 -0.00623 0.03272 3 1PY 0.01518 0.05627 -0.01637 0.08242 -0.06035 4 1PZ -0.03269 -0.10652 -0.01277 0.00626 -0.00110 5 2 C 1S 0.07832 0.31890 -0.02256 0.34716 -0.26117 6 1PX -0.00693 0.04180 0.00276 -0.00623 0.03273 7 1PY -0.01518 -0.05627 -0.01637 -0.08240 0.06038 8 1PZ -0.03269 -0.10651 0.01277 0.00625 -0.00113 9 3 C 1S 0.07847 0.34277 -0.04739 0.07197 -0.02303 10 1PX -0.01941 0.03424 0.01568 -0.03911 0.12766 11 1PY -0.02805 -0.10655 -0.00219 -0.03780 0.01319 12 1PZ -0.00058 0.01495 0.00397 0.14883 -0.11350 13 4 C 1S 0.05196 0.35854 -0.01637 -0.16204 0.36150 14 1PX -0.01963 -0.06176 0.00807 -0.01085 0.05265 15 1PY -0.00818 -0.05601 -0.01025 0.02741 -0.06886 16 1PZ 0.00953 0.05336 -0.00312 0.05526 -0.03081 17 5 C 1S 0.05196 0.35854 0.01636 -0.16205 0.36143 18 1PX -0.01963 -0.06176 -0.00807 -0.01085 0.05267 19 1PY 0.00818 0.05602 -0.01026 -0.02740 0.06890 20 1PZ 0.00953 0.05335 0.00312 0.05525 -0.03084 21 6 C 1S 0.07847 0.34277 0.04739 0.07191 -0.02315 22 1PX -0.01942 0.03425 -0.01569 -0.03909 0.12766 23 1PY 0.02806 0.10654 -0.00220 0.03781 -0.01321 24 1PZ -0.00058 0.01495 -0.00397 0.14882 -0.11348 25 7 H 1S 0.02533 0.09111 0.01099 0.14471 -0.11124 26 8 H 1S 0.02533 0.09111 -0.01099 0.14472 -0.11122 27 9 H 1S 0.02763 0.10993 -0.02649 0.00901 -0.00929 28 10 H 1S 0.02106 0.13600 -0.00917 -0.09973 0.16266 29 11 H 1S 0.02105 0.13600 0.00916 -0.09973 0.16263 30 12 H 1S 0.02764 0.10993 0.02649 0.00898 -0.00935 31 13 H 1S 0.01688 0.13861 -0.00628 -0.06352 0.16940 32 14 H 1S 0.01688 0.13861 0.00628 -0.06352 0.16936 33 15 C 1S 0.29774 0.08228 -0.15946 -0.34027 -0.26017 34 1PX -0.13709 0.09794 0.12177 -0.00284 0.00100 35 1PY -0.07174 -0.01742 -0.11268 0.07178 0.05839 36 1PZ 0.09575 -0.00357 -0.07638 0.05882 0.00776 37 16 C 1S 0.29772 0.08229 0.15946 -0.34028 -0.26019 38 1PX -0.13707 0.09794 -0.12178 -0.00284 0.00099 39 1PY 0.07176 0.01742 -0.11266 -0.07177 -0.05837 40 1PZ 0.09573 -0.00356 0.07638 0.05883 0.00777 41 17 C 1S 0.32743 -0.12254 0.00003 0.32600 0.30476 42 1PX 0.15188 -0.02442 0.00000 -0.02604 -0.03259 43 1PY 0.00000 0.00000 -0.24857 0.00001 -0.00001 44 1PZ -0.11809 0.03798 0.00000 0.03215 0.00048 45 18 H 1S 0.09841 -0.04773 0.00001 0.15060 0.14901 46 19 H 1S 0.10655 -0.03310 0.00001 0.16319 0.12527 47 20 O 1S 0.46981 -0.14655 -0.62341 0.04741 0.07249 48 1PX 0.06624 0.03277 -0.06257 -0.16037 -0.15752 49 1PY -0.21023 0.05235 0.08799 -0.04664 -0.05138 50 1PZ -0.02415 -0.00930 0.02666 0.13817 0.10530 51 21 O 1S 0.46977 -0.14653 0.62344 0.04740 0.07250 52 1PX 0.06624 0.03277 0.06256 -0.16037 -0.15753 53 1PY 0.21022 -0.05235 0.08801 0.04666 0.05140 54 1PZ -0.02415 -0.00930 -0.02665 0.13816 0.10531 55 22 H 1S 0.07466 0.05562 -0.06661 -0.15768 -0.09781 56 23 H 1S 0.07465 0.05562 0.06661 -0.15769 -0.09783 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.22645 -0.04021 0.13050 -0.27369 -0.19910 2 1PX 0.03159 -0.01984 0.01664 0.02374 0.07296 3 1PY -0.16125 -0.00340 -0.08814 0.18281 -0.22224 4 1PZ -0.09486 -0.00558 -0.01029 0.01482 -0.21604 5 2 C 1S -0.22648 -0.04021 -0.13046 0.27368 -0.19910 6 1PX -0.03160 -0.01984 -0.01666 -0.02371 0.07298 7 1PY -0.16124 0.00340 -0.08818 0.18281 0.22223 8 1PZ 0.09486 -0.00558 0.01032 -0.01482 -0.21605 9 3 C 1S -0.45039 -0.01731 -0.08680 0.05583 0.36693 10 1PX -0.02343 -0.03108 -0.02988 -0.18347 -0.01681 11 1PY -0.01794 -0.00424 0.00681 -0.00335 0.13521 12 1PZ -0.01944 -0.02971 -0.10391 0.23226 -0.02724 13 4 C 1S -0.24935 -0.05801 -0.01002 -0.35332 -0.14472 14 1PX 0.06396 -0.03203 -0.00619 -0.02914 -0.16663 15 1PY -0.14716 0.00952 -0.00656 -0.19065 0.15115 16 1PZ -0.05247 -0.01771 -0.03332 0.03598 0.11405 17 5 C 1S 0.24943 -0.05803 0.01003 0.35334 -0.14470 18 1PX -0.06396 -0.03203 0.00620 0.02916 -0.16664 19 1PY -0.14713 -0.00951 -0.00654 -0.19063 -0.15114 20 1PZ 0.05247 -0.01771 0.03331 -0.03597 0.11405 21 6 C 1S 0.45039 -0.01732 0.08674 -0.05586 0.36694 22 1PX 0.02347 -0.03109 0.02990 0.18348 -0.01680 23 1PY -0.01794 0.00425 0.00683 -0.00337 -0.13522 24 1PZ 0.01944 -0.02972 0.10393 -0.23224 -0.02724 25 7 H 1S 0.10202 -0.01395 0.07695 -0.17635 -0.13887 26 8 H 1S -0.10204 -0.01395 -0.07693 0.17635 -0.13886 27 9 H 1S -0.21565 -0.00746 -0.02309 0.02652 0.25166 28 10 H 1S -0.11792 -0.01046 0.01810 -0.21519 -0.09225 29 11 H 1S 0.11796 -0.01047 -0.01808 0.21521 -0.09225 30 12 H 1S 0.21565 -0.00746 0.02304 -0.02654 0.25166 31 13 H 1S -0.11723 -0.04286 -0.01541 -0.19980 -0.09839 32 14 H 1S 0.11727 -0.04287 0.01542 0.19981 -0.09837 33 15 C 1S -0.08329 0.24791 0.34476 0.06161 -0.04211 34 1PX -0.05075 0.12911 -0.02467 -0.01350 0.06121 35 1PY -0.05953 -0.21365 0.23462 0.04143 0.08082 36 1PZ -0.00331 -0.09959 -0.04240 0.01748 0.03661 37 16 C 1S 0.08320 0.24792 -0.34475 -0.06159 -0.04217 38 1PX 0.05076 0.12912 0.02469 0.01349 0.06123 39 1PY -0.05955 0.21363 0.23462 0.04144 -0.08079 40 1PZ 0.00333 -0.09961 0.04238 -0.01750 0.03663 41 17 C 1S 0.00006 0.44579 0.00001 0.00000 0.03930 42 1PX 0.00000 -0.09704 -0.00001 0.00000 -0.02292 43 1PY 0.06682 0.00002 -0.28200 -0.06816 -0.00003 44 1PZ 0.00000 0.08245 0.00001 0.00000 0.01777 45 18 H 1S 0.00003 0.23734 0.00001 0.00000 0.02862 46 19 H 1S 0.00003 0.23521 0.00001 0.00000 0.01924 47 20 O 1S 0.09229 -0.37003 -0.11797 -0.03475 0.03689 48 1PX -0.05374 -0.09857 0.30258 0.08117 -0.01433 49 1PY -0.02198 -0.16918 0.06442 0.01488 0.03691 50 1PZ 0.02393 0.07999 -0.23238 -0.04215 0.03672 51 21 O 1S -0.09228 -0.37006 0.11794 0.03474 0.03690 52 1PX 0.05368 -0.09855 -0.30257 -0.08118 -0.01439 53 1PY -0.02197 0.16918 0.06445 0.01490 -0.03689 54 1PZ -0.02389 0.07996 0.23237 0.04213 0.03677 55 22 H 1S -0.07488 0.10067 0.25992 0.02599 0.01406 56 23 H 1S 0.07483 0.10067 -0.25991 -0.02599 0.01402 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 1 1 C 1S -0.05638 -0.00351 -0.03821 -0.21857 -0.01551 2 1PX 0.08937 -0.15544 0.01925 0.04431 0.08016 3 1PY 0.03109 -0.11678 0.17273 0.12279 -0.05495 4 1PZ -0.16901 0.13711 -0.17107 -0.14088 -0.04035 5 2 C 1S -0.05640 -0.00348 -0.03813 0.21858 -0.01548 6 1PX 0.08938 -0.15543 0.01923 -0.04432 0.08018 7 1PY -0.03112 0.11682 -0.17270 0.12280 0.05495 8 1PZ -0.16901 0.13712 -0.17102 0.14088 -0.04034 9 3 C 1S 0.01963 0.00390 -0.05535 -0.21925 -0.01727 10 1PX 0.04721 -0.08962 -0.03971 0.04696 0.05520 11 1PY -0.14469 0.18801 -0.24661 -0.16943 -0.00423 12 1PZ 0.05187 -0.04193 -0.07107 0.13970 0.12711 13 4 C 1S 0.00589 0.01754 -0.00519 0.17285 0.00364 14 1PX -0.00579 0.06964 -0.17206 0.17830 0.25758 15 1PY -0.06728 0.07302 -0.13840 0.06652 -0.01836 16 1PZ 0.14643 -0.15191 -0.00248 -0.06945 0.26319 17 5 C 1S 0.00590 0.01753 -0.00523 -0.17284 0.00360 18 1PX -0.00578 0.06963 -0.17208 -0.17835 0.25752 19 1PY 0.06730 -0.07303 0.13842 0.06653 0.01841 20 1PZ 0.14641 -0.15190 -0.00248 0.06934 0.26318 21 6 C 1S 0.01960 0.00392 -0.05528 0.21927 -0.01726 22 1PX 0.04721 -0.08965 -0.03970 -0.04699 0.05513 23 1PY 0.14471 -0.18801 0.24656 -0.16945 0.00417 24 1PZ 0.05189 -0.04195 -0.07113 -0.13971 0.12708 25 7 H 1S -0.14206 0.14866 -0.16093 -0.23330 -0.03042 26 8 H 1S -0.14208 0.14869 -0.16087 0.23331 -0.03040 27 9 H 1S -0.09546 0.13324 -0.17546 -0.23891 -0.02351 28 10 H 1S -0.11126 0.11456 -0.02554 0.13293 -0.18414 29 11 H 1S -0.11124 0.11456 -0.02560 -0.13288 -0.18413 30 12 H 1S -0.09548 0.13326 -0.17540 0.23893 -0.02346 31 13 H 1S 0.01656 0.03092 -0.13467 0.18357 0.21552 32 14 H 1S 0.01658 0.03089 -0.13470 -0.18361 0.21548 33 15 C 1S -0.06103 -0.01202 0.03058 -0.04217 0.04325 34 1PX -0.09790 0.01028 0.16211 -0.12397 -0.17888 35 1PY -0.25562 0.00599 0.10667 -0.03083 0.14733 36 1PZ 0.21781 0.18947 0.04904 0.05841 0.02766 37 16 C 1S -0.06104 -0.01202 0.03058 0.04214 0.04332 38 1PX -0.09788 0.01029 0.16210 0.12397 -0.17879 39 1PY 0.25564 -0.00598 -0.10667 -0.03078 -0.14737 40 1PZ 0.21780 0.18948 0.04906 -0.05839 0.02758 41 17 C 1S -0.09630 0.00948 0.03684 -0.00002 0.12411 42 1PX 0.26678 0.28870 0.05811 -0.00001 -0.19093 43 1PY -0.00001 0.00000 0.00001 -0.16704 -0.00006 44 1PZ -0.09167 0.34010 0.35273 -0.00010 0.27746 45 18 H 1S -0.19930 -0.24039 -0.08240 0.00001 0.13925 46 19 H 1S -0.09470 0.25505 0.25132 -0.00008 0.23568 47 20 O 1S -0.14880 -0.06997 0.10821 0.02488 -0.07301 48 1PX 0.08782 0.24894 0.10149 0.14145 0.24233 49 1PY -0.26457 -0.04490 0.20137 0.04042 0.08582 50 1PZ 0.05533 0.19885 0.18918 -0.12623 -0.14520 51 21 O 1S -0.14879 -0.06997 0.10821 -0.02490 -0.07303 52 1PX 0.08782 0.24893 0.10148 -0.14154 0.24221 53 1PY 0.26456 0.04490 -0.20135 0.04053 -0.08580 54 1PZ 0.05532 0.19885 0.18919 0.12619 -0.14510 55 22 H 1S -0.25943 -0.07172 0.07374 -0.09680 0.02678 56 23 H 1S -0.25943 -0.07173 0.07373 0.09674 0.02691 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09960 -0.00554 0.00215 0.02646 0.04424 2 1PX 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0.05652 0.01277 -0.01499 50 1PZ 0.02198 -0.05382 -0.02787 -0.00866 0.01385 51 21 O 1S -0.00106 -0.00324 0.02487 0.00694 -0.00070 52 1PX -0.01360 0.06044 0.00391 0.00708 -0.02364 53 1PY 0.00961 -0.04940 0.05642 0.01276 0.01501 54 1PZ 0.02199 -0.05388 0.02777 0.00864 0.01385 55 22 H 1S -0.11094 0.47828 0.46746 0.13034 -0.14701 56 23 H 1S -0.11091 0.47920 -0.46657 -0.13024 -0.14715 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.30087 0.02673 0.21102 -0.27884 -0.31053 2 1PX -0.02907 -0.02400 -0.00495 0.08583 0.08609 3 1PY 0.04578 -0.04493 0.02855 -0.18335 0.25025 4 1PZ 0.12382 0.06973 -0.07191 -0.17012 -0.10011 5 2 C 1S 0.30055 0.02677 -0.21101 0.27901 -0.31038 6 1PX 0.02918 -0.02402 0.00494 -0.08590 0.08629 7 1PY 0.04560 0.04490 0.02857 -0.18319 -0.25069 8 1PZ -0.12406 0.06975 0.07195 0.17018 -0.10048 9 3 C 1S -0.28329 -0.16813 0.06239 0.20130 0.11945 10 1PX 0.03037 -0.03764 -0.07968 -0.03104 -0.11795 11 1PY -0.01540 -0.23353 -0.07730 0.28183 0.07738 12 1PZ -0.17182 0.07485 0.13979 -0.02058 0.18147 13 4 C 1S 0.14378 0.29009 0.35734 0.11019 0.16063 14 1PX 0.17261 0.11041 0.17345 0.06852 0.01491 15 1PY 0.01880 0.18694 0.07771 -0.07529 0.09213 16 1PZ 0.20602 -0.07622 -0.12896 -0.01667 -0.03437 17 5 C 1S -0.14414 0.29013 -0.35732 -0.11033 0.16042 18 1PX -0.17283 0.11043 -0.17345 -0.06854 0.01491 19 1PY 0.01892 -0.18696 0.07772 -0.07520 -0.09222 20 1PZ -0.20602 -0.07620 0.12893 0.01670 -0.03446 21 6 C 1S 0.28289 -0.16816 -0.06240 -0.20135 0.11941 22 1PX -0.03023 -0.03763 0.07967 0.03114 -0.11786 23 1PY -0.01480 0.23358 -0.07728 0.28185 -0.07686 24 1PZ 0.17195 0.07483 -0.13978 0.02045 0.18155 25 7 H 1S 0.16418 -0.10096 -0.09620 0.25870 0.41081 26 8 H 1S -0.16364 -0.10100 0.09615 -0.25892 0.41120 27 9 H 1S 0.21929 0.32313 0.02752 -0.35931 -0.14076 28 10 H 1S 0.08202 -0.27167 -0.32664 -0.05108 -0.13121 29 11 H 1S -0.08175 -0.27171 0.32664 0.05120 -0.13118 30 12 H 1S -0.21843 0.32319 -0.02749 0.35936 -0.14032 31 13 H 1S -0.31025 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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 46 47 48 49 50 46 19 H 1S 0.87367 47 20 O 1S 0.00000 1.85724 48 1PX 0.00000 0.00000 1.45280 49 1PY 0.00000 0.00000 0.00000 1.40151 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71432 51 21 O 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 O 1S 1.85724 52 1PX 0.00000 1.45280 53 1PY 0.00000 0.00000 1.40150 54 1PZ 0.00000 0.00000 0.00000 1.71435 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.82533 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82533 Gross orbital populations: 1 1 1 C 1S 1.10353 2 1PX 1.05083 3 1PY 1.00039 4 1PZ 1.01974 5 2 C 1S 1.10352 6 1PX 1.05079 7 1PY 1.00039 8 1PZ 1.01973 9 3 C 1S 1.12078 10 1PX 0.95950 11 1PY 1.04873 12 1PZ 0.96768 13 4 C 1S 1.08631 14 1PX 1.07751 15 1PY 1.00093 16 1PZ 1.09980 17 5 C 1S 1.08632 18 1PX 1.07749 19 1PY 1.00094 20 1PZ 1.09981 21 6 C 1S 1.12079 22 1PX 0.95947 23 1PY 1.04873 24 1PZ 0.96766 25 7 H 1S 0.85669 26 8 H 1S 0.85669 27 9 H 1S 0.86794 28 10 H 1S 0.87074 29 11 H 1S 0.87073 30 12 H 1S 0.86794 31 13 H 1S 0.85782 32 14 H 1S 0.85782 33 15 C 1S 1.12965 34 1PX 0.88918 35 1PY 0.97598 36 1PZ 0.99905 37 16 C 1S 1.12965 38 1PX 0.88917 39 1PY 0.97598 40 1PZ 0.99905 41 17 C 1S 1.12671 42 1PX 0.96818 43 1PY 0.68783 44 1PZ 1.00384 45 18 H 1S 0.87190 46 19 H 1S 0.87367 47 20 O 1S 1.85724 48 1PX 1.45280 49 1PY 1.40151 50 1PZ 1.71432 51 21 O 1S 1.85724 52 1PX 1.45280 53 1PY 1.40150 54 1PZ 1.71435 55 22 H 1S 0.82533 56 23 H 1S 0.82533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264547 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264560 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096642 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856687 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856691 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867938 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870735 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867940 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857823 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857819 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993851 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993854 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.873671 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425873 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425890 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.825327 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.825331 Mulliken charges: 1 1 C -0.174491 2 C -0.174439 3 C -0.096697 4 C -0.264547 5 C -0.264560 6 C -0.096642 7 H 0.143313 8 H 0.143309 9 H 0.132062 10 H 0.129263 11 H 0.129265 12 H 0.132060 13 H 0.142177 14 H 0.142181 15 C 0.006149 16 C 0.006146 17 C 0.213446 18 H 0.128097 19 H 0.126329 20 O -0.425873 21 O -0.425890 22 H 0.174673 23 H 0.174669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031177 2 C -0.031129 3 C 0.035364 4 C 0.006894 5 C 0.006886 6 C 0.035418 15 C 0.180822 16 C 0.180815 17 C 0.467871 20 O -0.425873 21 O -0.425890 APT charges: 1 1 C -0.174491 2 C -0.174439 3 C -0.096697 4 C -0.264547 5 C -0.264560 6 C -0.096642 7 H 0.143313 8 H 0.143309 9 H 0.132062 10 H 0.129263 11 H 0.129265 12 H 0.132060 13 H 0.142177 14 H 0.142181 15 C 0.006149 16 C 0.006146 17 C 0.213446 18 H 0.128097 19 H 0.126329 20 O -0.425873 21 O -0.425890 22 H 0.174673 23 H 0.174669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031177 2 C -0.031129 3 C 0.035364 4 C 0.006894 5 C 0.006886 6 C 0.035418 15 C 0.180822 16 C 0.180815 17 C 0.467871 20 O -0.425873 21 O -0.425890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0000 Z= -0.8205 Tot= 1.4152 N-N= 3.821408726818D+02 E-N=-6.880742986048D+02 KE=-3.752890806413D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165563 -1.023685 2 O -1.086773 -1.118413 3 O -1.057417 -0.868343 4 O -0.964273 -0.969552 5 O -0.953677 -0.967534 6 O -0.944926 -0.984037 7 O -0.867811 -0.803183 8 O -0.801069 -0.735989 9 O -0.787712 -0.817667 10 O -0.765501 -0.794922 11 O -0.658269 -0.633349 12 O -0.634237 -0.606765 13 O -0.621554 -0.602759 14 O -0.602487 -0.640954 15 O -0.583671 -0.555580 16 O -0.567803 -0.543472 17 O -0.552643 -0.507347 18 O -0.528802 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493955 21 O -0.493850 -0.487840 22 O -0.486208 -0.342738 23 O -0.463794 -0.415787 24 O -0.461727 -0.470808 25 O -0.443940 -0.403972 26 O -0.429388 -0.448085 27 O -0.423914 -0.445386 28 O -0.388788 -0.382052 29 O -0.308449 -0.370856 30 O -0.298959 -0.302332 31 V 0.016332 -0.300417 32 V 0.017876 -0.285186 33 V 0.061141 -0.190745 34 V 0.083463 -0.151131 35 V 0.089342 -0.257392 36 V 0.113456 -0.133735 37 V 0.143964 -0.214546 38 V 0.148815 -0.227469 39 V 0.162428 -0.159828 40 V 0.168107 -0.154128 41 V 0.173745 -0.219008 42 V 0.184887 -0.270748 43 V 0.185579 -0.196650 44 V 0.188630 -0.267240 45 V 0.192292 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259819 48 V 0.208362 -0.240233 49 V 0.212162 -0.257050 50 V 0.217985 -0.270276 51 V 0.219140 -0.261646 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243491 55 V 0.239532 -0.246725 56 V 0.241072 -0.215544 Total kinetic energy from orbitals=-3.752890806413D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 0.001 83.071 0.867 -0.002 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015672 0.000037412 0.000004273 2 6 -0.000017636 -0.000040502 0.000011250 3 6 0.000000104 0.000011730 -0.000016218 4 6 0.000002743 -0.000003502 -0.000000657 5 6 0.000000301 0.000003150 0.000002095 6 6 0.000002781 -0.000007492 -0.000012343 7 1 0.000002014 0.000000003 0.000000664 8 1 0.000003770 -0.000000229 0.000001882 9 1 0.000003482 0.000002550 0.000002588 10 1 -0.000001532 -0.000003676 -0.000000806 11 1 -0.000002904 0.000002914 -0.000000411 12 1 0.000003421 -0.000001453 0.000002536 13 1 0.000000570 0.000001829 -0.000002217 14 1 0.000000023 -0.000003226 -0.000003599 15 6 0.000006265 0.000024517 0.000008780 16 6 0.000008328 -0.000026321 0.000005904 17 6 0.000002399 0.000001197 0.000004463 18 1 0.000000039 0.000000079 -0.000000502 19 1 -0.000000398 -0.000000008 0.000000153 20 8 -0.000003484 0.000001087 0.000002266 21 8 0.000000001 -0.000001056 -0.000000861 22 1 0.000002130 0.000000694 -0.000007240 23 1 0.000003254 0.000000302 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040502 RMS 0.000009449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639651 -0.709566 1.445330 2 6 0 0.639721 0.709658 1.445290 3 6 0 1.040873 1.360594 0.299497 4 6 0 2.118158 0.771110 -0.578461 5 6 0 2.118134 -0.771237 -0.578360 6 6 0 1.040701 -1.360584 0.299529 7 1 0 0.165840 -1.246748 2.261867 8 1 0 0.165917 1.246921 2.261782 9 1 0 0.875567 2.431101 0.184648 10 1 0 2.052486 1.157326 -1.612112 11 1 0 2.052630 -1.157585 -1.611969 12 1 0 0.875325 -2.431089 0.184740 13 1 0 3.094027 1.135955 -0.189888 14 1 0 3.093929 -1.136042 -0.189557 15 6 0 -0.597441 0.692608 -0.971431 16 6 0 -0.597452 -0.692665 -0.971375 17 6 0 -2.367053 0.000046 0.324493 18 1 0 -3.412591 0.000063 -0.007864 19 1 0 -2.200044 0.000083 1.409550 20 8 0 -1.711457 1.164677 -0.247319 21 8 0 -1.711515 -1.164644 -0.247243 22 1 0 -0.242713 1.421137 -1.674845 23 1 0 -0.242857 -1.421209 -1.674857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419224 0.000000 3 C 2.399890 1.377491 0.000000 4 C 2.911033 2.507015 1.509585 0.000000 5 C 2.506998 2.911000 2.544765 1.542347 0.000000 6 C 1.377507 2.399886 2.721177 2.544778 1.509597 7 H 1.086183 2.172299 3.378581 3.993840 3.479146 8 H 2.172294 1.086187 2.151518 3.479170 3.993811 9 H 3.392457 2.146674 1.089267 2.209511 3.518683 10 H 3.850888 3.397649 2.172309 1.105400 2.189134 11 H 3.397691 3.850940 3.319424 2.189131 1.105396 12 H 2.146688 3.392460 3.797030 3.518691 2.209526 13 H 3.479059 2.979791 2.122593 1.111944 2.177306 14 H 2.979634 3.478861 3.269160 2.177293 1.111947 15 C 3.055686 2.715033 2.178425 2.745007 3.109935 16 C 2.714990 3.055712 2.918064 3.109913 2.745004 17 C 3.286349 3.286400 3.669560 4.639718 4.639712 18 H 4.363028 4.363074 4.666783 5.613313 5.613314 19 H 2.927242 2.927292 3.686021 4.815967 4.815951 20 O 3.450443 2.932577 2.812954 3.864001 4.303850 21 O 2.932555 3.450506 3.775102 4.303864 3.864017 22 H 3.879942 3.319659 2.355692 2.682965 3.403290 23 H 3.319762 3.880059 3.644786 3.403342 2.683104 6 7 8 9 10 6 C 0.000000 7 H 2.151536 0.000000 8 H 3.378574 2.493669 0.000000 9 H 3.797017 4.283121 2.494067 0.000000 10 H 3.319330 4.934239 4.309782 2.497196 0.000000 11 H 2.172334 4.309818 4.934296 4.182341 2.314911 12 H 1.089269 2.494090 4.283120 4.862190 4.182237 13 H 3.269309 4.501406 3.820580 2.596006 1.762947 14 H 2.122586 3.820398 4.501204 4.217306 2.892716 15 C 2.917952 3.846806 3.368033 2.555118 2.765600 16 C 2.178270 3.368008 3.846821 3.641989 3.294720 17 C 3.669430 3.423953 3.423992 4.055141 4.962062 18 H 4.666654 4.417169 4.417201 4.933083 5.812051 19 H 3.685917 2.806855 2.806897 4.107263 5.343563 20 O 3.774965 3.954141 3.134786 2.912579 4.003745 21 O 2.812836 3.134778 3.954188 4.450720 4.628404 22 H 3.644622 4.773073 3.961611 2.393385 2.311162 23 H 2.355716 3.961725 4.773169 4.421416 3.452735 11 12 13 14 15 11 H 0.000000 12 H 2.497203 0.000000 13 H 2.892601 4.217439 0.000000 14 H 1.762959 2.596045 2.271997 0.000000 15 C 3.294901 3.641875 3.799249 4.193030 0.000000 16 C 2.765763 2.554955 4.193040 3.799226 1.385273 17 C 4.962216 4.054992 5.601631 5.601542 2.300128 18 H 5.812224 4.932932 6.607531 6.607462 3.055021 19 H 5.343689 4.107146 5.645847 5.645713 2.952457 20 O 4.628555 4.450578 4.805912 5.328075 1.410042 21 O 4.003913 2.912427 5.328159 4.805876 2.283637 22 H 3.452876 4.421279 3.663367 4.458523 1.073022 23 H 2.311431 2.393385 4.458589 3.663547 2.255828 16 17 18 19 20 16 C 0.000000 17 C 2.300132 0.000000 18 H 3.055034 1.097093 0.000000 19 H 2.952457 1.097835 1.865297 0.000000 20 O 2.283634 1.453665 2.075458 2.083318 0.000000 21 O 1.410060 1.453655 2.075453 2.083318 2.329322 22 H 2.255851 3.244946 3.853104 3.919698 2.064173 23 H 1.073034 3.244931 3.853063 3.919722 3.298705 21 22 23 21 O 0.000000 22 H 3.298741 0.000000 23 H 2.064187 2.842345 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): 1.9491306 1.0783638 0.9917298 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 381.9761543224 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.071568 -0.000001 -0.007557 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710489046054E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531087 -0.002510157 -0.000934652 2 6 0.000529237 0.002506933 -0.000927781 3 6 0.008159457 0.003142725 0.007014361 4 6 -0.000328017 -0.000040807 0.000156179 5 6 -0.000330273 0.000040630 0.000158795 6 6 0.008163493 -0.003139152 0.007020237 7 1 -0.000525978 0.000159527 -0.000255346 8 1 -0.000524182 -0.000159691 -0.000254151 9 1 0.000203916 0.000072967 0.000086351 10 1 -0.000265301 0.000022451 0.000063559 11 1 -0.000266656 -0.000023172 0.000063897 12 1 0.000203689 -0.000071783 0.000086195 13 1 0.000121665 -0.000065702 -0.000235178 14 1 0.000121219 0.000064309 -0.000236599 15 6 -0.007916780 -0.002513779 -0.007684379 16 6 -0.007916789 0.002512290 -0.007688811 17 6 -0.000642973 0.000001405 0.000362327 18 1 -0.000044810 0.000000087 0.000031847 19 1 -0.000016120 -0.000000035 0.000020134 20 8 -0.000232863 0.000324876 0.000615315 21 8 -0.000229080 -0.000324750 0.000611711 22 1 0.000602408 0.000105169 0.000960396 23 1 0.000603652 -0.000104343 0.000965591 ------------------------------------------------------------------- Cartesian Forces: Max 0.008163493 RMS 0.002766517 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 = 0.000019519 at pt 18 Maximum DWI gradient std dev = 0.030247026 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640684 -0.714060 1.443371 2 6 0 0.640757 0.714150 1.443337 3 6 0 1.054144 1.365435 0.311549 4 6 0 2.117790 0.771059 -0.578171 5 6 0 2.117763 -0.771188 -0.578070 6 6 0 1.053981 -1.365423 0.311589 7 1 0 0.155405 -1.244291 2.257748 8 1 0 0.155516 1.244462 2.257686 9 1 0 0.880309 2.433330 0.186912 10 1 0 2.047227 1.157564 -1.611194 11 1 0 2.047343 -1.157827 -1.611050 12 1 0 0.880065 -2.433313 0.187003 13 1 0 3.096865 1.134710 -0.194908 14 1 0 3.096769 -1.134818 -0.194604 15 6 0 -0.610638 0.687536 -0.983867 16 6 0 -0.610651 -0.687590 -0.983814 17 6 0 -2.368080 0.000047 0.325068 18 1 0 -3.413600 0.000062 -0.007190 19 1 0 -2.200369 0.000081 1.409980 20 8 0 -1.711863 1.165112 -0.246558 21 8 0 -1.711917 -1.165078 -0.246485 22 1 0 -0.230275 1.426961 -1.660564 23 1 0 -0.230378 -1.427053 -1.660528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428210 0.000000 3 C 2.403387 1.369673 0.000000 4 C 2.911022 2.504269 1.508718 0.000000 5 C 2.504246 2.910990 2.547129 1.542247 0.000000 6 C 1.369679 2.403380 2.730859 2.547139 1.508722 7 H 1.086210 2.175850 3.377291 3.994375 3.480882 8 H 2.175846 1.086211 2.147001 3.480908 3.994343 9 H 3.397377 2.142795 1.089106 2.209040 3.519293 10 H 3.848598 3.391893 2.174021 1.105216 2.189156 11 H 3.391918 3.848645 3.324107 2.189156 1.105213 12 H 2.142801 3.397376 3.804773 3.519297 2.209047 13 H 3.483494 2.982144 2.117178 1.112529 2.176672 14 H 2.982005 3.483322 3.267992 2.176669 1.112531 15 C 3.069489 2.730937 2.215660 2.759689 3.120371 16 C 2.730892 3.069522 2.943539 3.120352 2.759685 17 C 3.288345 3.288399 3.684573 4.640402 4.640393 18 H 4.364782 4.364832 4.682581 5.613976 5.613974 19 H 2.929624 2.929676 3.696294 4.815978 4.815959 20 O 3.452771 2.931541 2.828852 3.864128 4.304090 21 O 2.931513 3.452836 3.790250 4.304103 3.864136 22 H 3.870007 3.301666 2.354304 2.667432 3.393661 23 H 3.301711 3.870091 3.651996 3.393683 2.667515 6 7 8 9 10 6 C 0.000000 7 H 2.147009 0.000000 8 H 3.377282 2.488753 0.000000 9 H 3.804765 4.282376 2.495364 0.000000 10 H 3.324019 4.931188 4.307477 2.494486 0.000000 11 H 2.174030 4.307494 4.931240 4.182230 2.315392 12 H 1.089108 2.495374 4.282374 4.866643 4.182126 13 H 3.268116 4.508587 3.831292 2.597176 1.762988 14 H 2.117166 3.831140 4.508400 4.217811 2.891933 15 C 2.943434 3.850564 3.377103 2.577100 2.771049 16 C 2.215520 3.377052 3.850606 3.651535 3.295834 17 C 3.684453 3.413445 3.413520 4.061032 4.958215 18 H 4.682462 4.406377 4.406448 4.939243 5.808035 19 H 3.696195 2.795862 2.795940 4.111833 5.339413 20 O 3.790123 3.945055 3.124842 2.918155 3.999131 21 O 2.828742 3.124796 3.945132 4.456009 4.624745 22 H 3.651864 4.757889 3.941424 2.378937 2.293912 23 H 2.354277 3.941461 4.757973 4.421449 3.445311 11 12 13 14 15 11 H 0.000000 12 H 2.494473 0.000000 13 H 2.891831 4.217919 0.000000 14 H 1.762993 2.597208 2.269528 0.000000 15 C 3.295996 3.651414 3.816805 4.205802 0.000000 16 C 2.771188 2.576935 4.205809 3.816783 1.375126 17 C 4.958345 4.060880 5.605663 5.605582 2.296639 18 H 5.808181 4.939087 6.611264 6.611201 3.046820 19 H 5.339516 4.111709 5.650109 5.649987 2.954715 20 O 4.624880 4.455864 4.809101 5.330602 1.408688 21 O 3.999266 2.917996 5.330673 4.809061 2.277878 22 H 3.445450 4.421320 3.647386 4.447580 1.072075 23 H 2.294110 2.378867 4.447608 3.647497 2.252543 16 17 18 19 20 16 C 0.000000 17 C 2.296644 0.000000 18 H 3.046831 1.097045 0.000000 19 H 2.954716 1.097799 1.865557 0.000000 20 O 2.277877 1.454219 2.076186 2.083279 0.000000 21 O 1.408699 1.454215 2.076184 2.083281 2.330191 22 H 2.252555 3.247926 3.860471 3.917332 2.064722 23 H 1.072079 3.247918 3.860451 3.917345 3.303548 21 22 23 21 O 0.000000 22 H 3.303566 0.000000 23 H 2.064729 2.854014 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): 1.9432114 1.0746449 0.9886755 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 381.7309719641 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000084 0.000000 0.000199 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942693347906E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806028 -0.003501672 -0.001261186 2 6 0.000808033 0.003502156 -0.001261150 3 6 0.012839320 0.004899205 0.010912276 4 6 -0.000217239 -0.000013222 0.000395783 5 6 -0.000217460 0.000012668 0.000394398 6 6 0.012844035 -0.004900923 0.010916444 7 1 -0.000812158 0.000217638 -0.000355255 8 1 -0.000811468 -0.000217413 -0.000354750 9 1 0.000468769 0.000198251 0.000241462 10 1 -0.000462801 0.000024162 0.000099044 11 1 -0.000463449 -0.000023973 0.000098873 12 1 0.000468710 -0.000198209 0.000241485 13 1 0.000251061 -0.000118731 -0.000451632 14 1 0.000251293 0.000118474 -0.000452443 15 6 -0.012466943 -0.003635449 -0.012121998 16 6 -0.012469073 0.003635842 -0.012124496 17 6 -0.001062519 0.000000342 0.000591409 18 1 -0.000083791 -0.000000044 0.000058004 19 1 -0.000031615 -0.000000079 0.000033625 20 8 -0.000650425 0.000536036 0.000983760 21 8 -0.000648684 -0.000535294 0.000981960 22 1 0.000829897 0.000272678 0.001216558 23 1 0.000830481 -0.000272443 0.001217830 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844035 RMS 0.004322892 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 = 0.000015837 at pt 45 Maximum DWI gradient std dev = 0.019032397 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641564 -0.717722 1.442033 2 6 0 0.641638 0.717813 1.441999 3 6 0 1.067801 1.370577 0.323220 4 6 0 2.117736 0.771062 -0.577673 5 6 0 2.117709 -0.771191 -0.577573 6 6 0 1.067643 -1.370567 0.323264 7 1 0 0.145162 -1.241875 2.253727 8 1 0 0.145280 1.242048 2.253668 9 1 0 0.887275 2.436276 0.190764 10 1 0 2.041070 1.157753 -1.610070 11 1 0 2.041179 -1.158013 -1.609929 12 1 0 0.887030 -2.436258 0.190855 13 1 0 3.100562 1.133203 -0.201147 14 1 0 3.100470 -1.133313 -0.200852 15 6 0 -0.623997 0.683574 -0.996742 16 6 0 -0.624012 -0.683628 -0.996692 17 6 0 -2.369233 0.000048 0.325705 18 1 0 -3.414764 0.000062 -0.006411 19 1 0 -2.200809 0.000081 1.410456 20 8 0 -1.712513 1.165551 -0.245764 21 8 0 -1.712567 -1.165517 -0.245693 22 1 0 -0.219954 1.432129 -1.647938 23 1 0 -0.220049 -1.432223 -1.647894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435535 0.000000 3 C 2.407159 1.363592 0.000000 4 C 2.911146 2.502154 1.507776 0.000000 5 C 2.502134 2.911115 2.549687 1.542253 0.000000 6 C 1.363596 2.407152 2.741144 2.549697 1.507778 7 H 1.086277 2.178478 3.376837 3.994970 3.482635 8 H 2.178474 1.086278 2.143408 3.482658 3.994939 9 H 3.402022 2.139870 1.088966 2.208499 3.520249 10 H 3.845953 3.386308 2.174892 1.105102 2.189234 11 H 3.386333 3.845999 3.328408 2.189234 1.105100 12 H 2.139875 3.402020 3.813423 3.520251 2.208506 13 H 3.488931 2.986434 2.112682 1.113044 2.175871 14 H 2.986303 3.488765 3.267393 2.175868 1.113046 15 C 3.084298 2.747811 2.253098 2.774954 3.131931 16 C 2.747767 3.084334 2.970548 3.131913 2.774952 17 C 3.290331 3.290387 3.700211 4.641492 4.641483 18 H 4.366578 4.366630 4.698974 5.615099 5.615097 19 H 2.931777 2.931831 3.707311 4.816315 4.816296 20 O 3.455004 2.931048 2.845334 3.864789 4.304843 21 O 2.931018 3.455071 3.806032 4.304853 3.864796 22 H 3.861605 3.286381 2.355327 2.654670 3.385996 23 H 3.286417 3.861684 3.660538 3.386011 2.654743 6 7 8 9 10 6 C 0.000000 7 H 2.143414 0.000000 8 H 3.376829 2.483923 0.000000 9 H 3.813416 4.281979 2.496460 0.000000 10 H 3.328324 4.927637 4.304602 2.491760 0.000000 11 H 2.174899 4.304620 4.927689 4.182452 2.315766 12 H 1.088968 2.496469 4.281977 4.872534 4.182350 13 H 3.267511 4.516835 3.843392 2.598121 1.763006 14 H 2.112669 3.843253 4.516654 4.218241 2.890883 15 C 2.970447 3.855451 3.386569 2.601169 2.775535 16 C 2.252968 3.386516 3.855500 3.664402 3.296904 17 C 3.700096 3.403208 3.403291 4.069185 4.953613 18 H 4.698860 4.395874 4.395953 4.947885 5.803283 19 H 3.707214 2.785163 2.785251 4.118126 5.334540 20 O 3.805911 3.936256 3.115190 2.926465 3.993843 21 O 2.845228 3.115138 3.936340 4.463472 4.620486 22 H 3.660417 4.744112 3.923271 2.369619 2.277926 23 H 2.355296 3.923297 4.744195 4.424039 3.438323 11 12 13 14 15 11 H 0.000000 12 H 2.491745 0.000000 13 H 2.890784 4.218346 0.000000 14 H 1.763010 2.598156 2.266516 0.000000 15 C 3.297060 3.664279 3.835033 4.219735 0.000000 16 C 2.775671 2.601006 4.219742 3.835015 1.367202 17 C 4.953738 4.069032 5.610729 5.610652 2.293889 18 H 5.803424 4.947727 6.615997 6.615937 3.039133 19 H 5.334639 4.118000 5.655596 5.655479 2.957719 20 O 4.620618 4.463328 4.813391 5.334004 1.407530 21 O 3.993971 2.926305 5.334071 4.813353 2.273367 22 H 3.438460 4.423912 3.634335 4.438555 1.071280 23 H 2.278110 2.369538 4.438575 3.634436 2.250282 16 17 18 19 20 16 C 0.000000 17 C 2.293892 0.000000 18 H 3.039142 1.097012 0.000000 19 H 2.957719 1.097749 1.865798 0.000000 20 O 2.273365 1.454736 2.076852 2.083223 0.000000 21 O 1.407539 1.454732 2.076850 2.083225 2.331068 22 H 2.250291 3.250465 3.866812 3.915140 2.065160 23 H 1.071283 3.250459 3.866796 3.915151 3.307847 21 22 23 21 O 0.000000 22 H 3.307861 0.000000 23 H 2.065166 2.864352 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): 1.9365202 1.0704985 0.9853290 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 381.4384327091 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124508138134E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795022 -0.003333519 -0.000940156 2 6 0.000796640 0.003334011 -0.000940004 3 6 0.015274548 0.005900931 0.012419556 4 6 0.000156781 0.000042587 0.000696354 5 6 0.000156864 -0.000043044 0.000694922 6 6 0.015279293 -0.005902875 0.012424324 7 1 -0.000916673 0.000235151 -0.000388928 8 1 -0.000916041 -0.000234924 -0.000388618 9 1 0.000777397 0.000312101 0.000450091 10 1 -0.000623682 0.000012255 0.000129270 11 1 -0.000624229 -0.000012062 0.000129022 12 1 0.000777339 -0.000312088 0.000450148 13 1 0.000375388 -0.000156315 -0.000650463 14 1 0.000375705 0.000156071 -0.000651220 15 6 -0.014681175 -0.003235518 -0.014493183 16 6 -0.014683920 0.003236424 -0.014495820 17 6 -0.001359358 0.000000338 0.000753916 18 1 -0.000113925 -0.000000027 0.000078412 19 1 -0.000048087 -0.000000077 0.000044316 20 8 -0.001159246 0.000630710 0.001177484 21 8 -0.001157769 -0.000629979 0.001175864 22 1 0.000759254 0.000307379 0.001162032 23 1 0.000759873 -0.000307529 0.001162681 ------------------------------------------------------------------- Cartesian Forces: Max 0.015279293 RMS 0.005053666 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 = 0.000010556 at pt 45 Maximum DWI gradient std dev = 0.010372683 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642285 -0.720614 1.441235 2 6 0 0.642361 0.720706 1.441202 3 6 0 1.081739 1.375889 0.334534 4 6 0 2.118070 0.771114 -0.576950 5 6 0 2.118044 -0.771244 -0.576852 6 6 0 1.081585 -1.375881 0.334582 7 1 0 0.135349 -1.239582 2.249878 8 1 0 0.135473 1.239758 2.249822 9 1 0 0.896877 2.439995 0.196533 10 1 0 2.033937 1.157779 -1.608742 11 1 0 2.034041 -1.158038 -1.608604 12 1 0 0.896632 -2.439978 0.196626 13 1 0 3.105154 1.131544 -0.208748 14 1 0 3.105065 -1.131657 -0.208461 15 6 0 -0.637449 0.680658 -1.009958 16 6 0 -0.637467 -0.680711 -1.009910 17 6 0 -2.370509 0.000048 0.326406 18 1 0 -3.416099 0.000062 -0.005494 19 1 0 -2.201368 0.000080 1.410983 20 8 0 -1.713445 1.165984 -0.244962 21 8 0 -1.713497 -1.165949 -0.244892 22 1 0 -0.212280 1.436532 -1.637674 23 1 0 -0.212368 -1.436628 -1.637625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441320 0.000000 3 C 2.411065 1.359055 0.000000 4 C 2.911403 2.500639 1.506831 0.000000 5 C 2.500620 2.911373 2.552398 1.542359 0.000000 6 C 1.359058 2.411058 2.751770 2.552407 1.506832 7 H 1.086377 2.180309 3.377112 3.995628 3.484368 8 H 2.180305 1.086378 2.140626 3.484388 3.995598 9 H 3.406399 2.137741 1.088825 2.207884 3.521567 10 H 3.842840 3.380780 2.174988 1.105071 2.189292 11 H 3.380805 3.842885 3.332184 2.189292 1.105069 12 H 2.137746 3.406397 3.822842 3.521568 2.207891 13 H 3.495520 2.992737 2.109282 1.113471 2.174969 14 H 2.992614 3.495361 3.267488 2.174967 1.113473 15 C 3.099941 2.765448 2.290548 2.790800 3.144573 16 C 2.765406 3.099980 2.998800 3.144557 2.790802 17 C 3.292283 3.292340 3.716318 4.643053 4.643045 18 H 4.368396 4.368450 4.715831 5.616771 5.616769 19 H 2.933714 2.933770 3.718922 4.817045 4.817026 20 O 3.457163 2.931082 2.862329 3.866089 4.306194 21 O 2.931051 3.457230 3.822305 4.306203 3.866095 22 H 3.855288 3.274492 2.359612 2.645458 3.380832 23 H 3.274521 3.855363 3.670746 3.380844 2.645524 6 7 8 9 10 6 C 0.000000 7 H 2.140630 0.000000 8 H 3.377105 2.479340 0.000000 9 H 3.822837 4.281990 2.497259 0.000000 10 H 3.332103 4.923507 4.301093 2.489177 0.000000 11 H 2.174994 4.301112 4.923559 4.183002 2.315816 12 H 1.088826 2.497268 4.281989 4.879973 4.182902 13 H 3.267601 4.526237 3.856849 2.598612 1.763002 14 H 2.109269 3.856720 4.526062 4.218627 2.889570 15 C 2.998702 3.861485 3.396494 2.627746 2.778937 16 C 2.290428 3.396439 3.861540 3.680832 3.297733 17 C 3.716208 3.393486 3.393576 4.079954 4.948160 18 H 4.715722 4.385909 4.385996 4.959421 5.797724 19 H 3.718828 2.775023 2.775118 4.126403 5.328866 20 O 3.822190 3.927978 3.106105 2.937993 3.987836 21 O 2.862227 3.106047 3.928067 4.473449 4.615524 22 H 3.670633 4.732388 3.907976 2.366746 2.263632 23 H 2.359578 3.907994 4.732471 4.429760 3.431861 11 12 13 14 15 11 H 0.000000 12 H 2.489161 0.000000 13 H 2.889474 4.218728 0.000000 14 H 1.763006 2.598649 2.263200 0.000000 15 C 3.297883 3.680708 3.853870 4.234772 0.000000 16 C 2.779070 2.627586 4.234778 3.853858 1.361368 17 C 4.948281 4.079801 5.616900 5.616827 2.291854 18 H 5.797860 4.959263 6.621806 6.621750 3.032006 19 H 5.328961 4.126275 5.662413 5.662301 2.961416 20 O 4.615652 4.473305 4.818858 5.338401 1.406602 21 O 3.987959 2.937833 5.338462 4.818822 2.270058 22 H 3.431996 4.429635 3.624944 4.432045 1.070580 23 H 2.263805 2.366657 4.432060 3.625036 2.248901 16 17 18 19 20 16 C 0.000000 17 C 2.291857 0.000000 18 H 3.032012 1.097003 0.000000 19 H 2.961416 1.097687 1.866006 0.000000 20 O 2.270056 1.455198 2.077439 2.083160 0.000000 21 O 1.406609 1.455195 2.077437 2.083161 2.331932 22 H 2.248908 3.252545 3.871940 3.913333 2.065512 23 H 1.070582 3.252542 3.871927 3.913344 3.311545 21 22 23 21 O 0.000000 22 H 3.311556 0.000000 23 H 2.065517 2.873160 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): 1.9291818 1.0659292 0.9817025 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 381.0993459816 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157643248135E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706554 -0.002771113 -0.000530433 2 6 0.000707906 0.002771719 -0.000530455 3 6 0.016170146 0.006189825 0.012698530 4 6 0.000634601 0.000098222 0.000974282 5 6 0.000634948 -0.000098681 0.000972867 6 6 0.016174700 -0.006191905 0.012703185 7 1 -0.000908653 0.000227126 -0.000383826 8 1 -0.000908121 -0.000226882 -0.000383575 9 1 0.001065898 0.000401196 0.000656852 10 1 -0.000739993 -0.000006871 0.000155695 11 1 -0.000740468 0.000007074 0.000155431 12 1 0.001065870 -0.000401225 0.000656952 13 1 0.000468852 -0.000171293 -0.000807280 14 1 0.000469201 0.000171074 -0.000807990 15 6 -0.015434163 -0.002474838 -0.015410531 16 6 -0.015436867 0.002475683 -0.015413300 17 6 -0.001547212 0.000000303 0.000851105 18 1 -0.000136369 -0.000000015 0.000096958 19 1 -0.000060254 -0.000000071 0.000051328 20 8 -0.001637883 0.000634364 0.001210495 21 8 -0.001636676 -0.000633618 0.001209032 22 1 0.000543759 0.000282132 0.000937090 23 1 0.000544222 -0.000282206 0.000937589 ------------------------------------------------------------------- Cartesian Forces: Max 0.016174700 RMS 0.005287449 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007221904 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642896 -0.722877 1.440830 2 6 0 0.642973 0.722969 1.440797 3 6 0 1.095818 1.381174 0.345565 4 6 0 2.118818 0.771207 -0.576014 5 6 0 2.118792 -0.771338 -0.575916 6 6 0 1.095668 -1.381168 0.345617 7 1 0 0.126144 -1.237453 2.246229 8 1 0 0.126273 1.237632 2.246175 9 1 0 0.909112 2.444388 0.204234 10 1 0 2.025900 1.157610 -1.607192 11 1 0 2.025999 -1.157867 -1.607057 12 1 0 0.908866 -2.444371 0.204327 13 1 0 3.110507 1.129876 -0.217603 14 1 0 3.110421 -1.129991 -0.217323 15 6 0 -0.650935 0.678546 -1.023362 16 6 0 -0.650956 -0.678598 -1.023316 17 6 0 -2.371897 0.000048 0.327163 18 1 0 -3.417608 0.000062 -0.004402 19 1 0 -2.202014 0.000079 1.411553 20 8 0 -1.714651 1.166389 -0.244192 21 8 0 -1.714703 -1.166353 -0.244123 22 1 0 -0.207391 1.440162 -1.630046 23 1 0 -0.207475 -1.440259 -1.629993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445846 0.000000 3 C 2.414907 1.355668 0.000000 4 C 2.911751 2.499594 1.505954 0.000000 5 C 2.499576 2.911722 2.555173 1.542545 0.000000 6 C 1.355670 2.414900 2.762342 2.555182 1.505954 7 H 1.086503 2.181534 3.377869 3.996313 3.486031 8 H 2.181530 1.086504 2.138444 3.486049 3.996284 9 H 3.410515 2.136165 1.088695 2.207195 3.523188 10 H 3.839189 3.375150 2.174464 1.105111 2.189292 11 H 3.375175 3.839234 3.335371 2.189290 1.105109 12 H 2.136170 3.410513 3.832714 3.523188 2.207202 13 H 3.503170 3.000764 2.106960 1.113799 2.174052 14 H 3.000649 3.503017 3.268244 2.174049 1.113800 15 C 3.116124 2.783568 2.327830 2.807177 3.158126 16 C 2.783528 3.116166 3.027824 3.158111 2.807182 17 C 3.294214 3.294272 3.732679 4.645098 4.645091 18 H 4.370243 4.370298 4.732965 5.619023 5.619022 19 H 2.935479 2.935536 3.730878 4.818158 4.818141 20 O 3.459285 2.931586 2.879701 3.868043 4.308144 21 O 2.931554 3.459353 3.838835 4.308152 3.868049 22 H 3.851234 3.266122 2.367460 2.640025 3.378320 23 H 3.266148 3.851307 3.682646 3.378327 2.640085 6 7 8 9 10 6 C 0.000000 7 H 2.138447 0.000000 8 H 3.377863 2.475085 0.000000 9 H 3.832710 4.282375 2.497723 0.000000 10 H 3.335294 4.918765 4.296909 2.486821 0.000000 11 H 2.174469 4.296929 4.918818 4.183832 2.315477 12 H 1.088696 2.497732 4.282375 4.888759 4.183734 13 H 3.268353 4.536644 3.871365 2.598466 1.762980 14 H 2.106946 3.871246 4.536475 4.218964 2.888086 15 C 3.027730 3.868479 3.406832 2.656866 2.781332 16 C 2.327719 3.406777 3.868539 3.700505 3.298201 17 C 3.732573 3.384439 3.384534 4.093278 4.941892 18 H 4.732860 4.376637 4.376730 4.973808 5.791427 19 H 3.730786 2.765590 2.765692 4.136589 5.322401 20 O 3.838725 3.920354 3.097742 2.952711 3.981151 21 O 2.879604 3.097680 3.920449 4.485853 4.609867 22 H 3.682541 4.722962 3.895823 2.370576 2.251210 23 H 2.367426 3.895834 4.723046 4.438653 3.425990 11 12 13 14 15 11 H 0.000000 12 H 2.486803 0.000000 13 H 2.887993 4.219062 0.000000 14 H 1.762983 2.598505 2.259867 0.000000 15 C 3.298346 3.700380 3.873163 4.250683 0.000000 16 C 2.781464 2.656709 4.250688 3.873156 1.357144 17 C 4.942010 4.093126 5.624058 5.623990 2.290412 18 H 5.791559 4.973650 6.628591 6.628538 3.025409 19 H 5.322494 4.136460 5.670403 5.670297 2.965632 20 O 4.609992 4.485710 4.825369 5.343726 1.405912 21 O 3.981270 2.952550 5.343783 4.825336 2.267701 22 H 3.426122 4.438530 3.619352 4.428245 1.069979 23 H 2.251372 2.370482 4.428255 3.619439 2.248109 16 17 18 19 20 16 C 0.000000 17 C 2.290413 0.000000 18 H 3.025414 1.097017 0.000000 19 H 2.965632 1.097616 1.866171 0.000000 20 O 2.267699 1.455599 2.077951 2.083097 0.000000 21 O 1.405918 1.455597 2.077950 2.083098 2.332742 22 H 2.248114 3.254179 3.875836 3.911992 2.065763 23 H 1.069981 3.254177 3.875826 3.912002 3.314610 21 22 23 21 O 0.000000 22 H 3.314618 0.000000 23 H 2.065768 2.880421 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): 1.9214551 1.0609939 0.9778496 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 380.7227482484 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191303481963E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614954 -0.002159129 -0.000197941 2 6 0.000616011 0.002159799 -0.000198025 3 6 0.016119288 0.005980841 0.012351877 4 6 0.001109577 0.000136833 0.001195805 5 6 0.001110103 -0.000137321 0.001194477 6 6 0.016123479 -0.005982853 0.012356190 7 1 -0.000836484 0.000205314 -0.000357178 8 1 -0.000836037 -0.000205076 -0.000356967 9 1 0.001303862 0.000457383 0.000833550 10 1 -0.000813958 -0.000028375 0.000178697 11 1 -0.000814379 0.000028572 0.000178432 12 1 0.001303872 -0.000457446 0.000833690 13 1 0.000525253 -0.000164361 -0.000914257 14 1 0.000525614 0.000164154 -0.000914916 15 6 -0.015339766 -0.001758175 -0.015389824 16 6 -0.015342195 0.001758929 -0.015392479 17 6 -0.001652159 0.000000262 0.000900446 18 1 -0.000152340 -0.000000004 0.000114696 19 1 -0.000065789 -0.000000065 0.000054965 20 8 -0.002033633 0.000571523 0.001116704 21 8 -0.002032675 -0.000570773 0.001115368 22 1 0.000283524 0.000231994 0.000648154 23 1 0.000283880 -0.000232026 0.000648536 ------------------------------------------------------------------- Cartesian Forces: Max 0.016123479 RMS 0.005232978 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231243 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643436 -0.724641 1.440699 2 6 0 0.643513 0.724734 1.440666 3 6 0 1.109942 1.386276 0.356368 4 6 0 2.119981 0.771325 -0.574881 5 6 0 2.119955 -0.771456 -0.574785 6 6 0 1.109796 -1.386271 0.356423 7 1 0 0.117681 -1.235519 2.242811 8 1 0 0.117815 1.235700 2.242760 9 1 0 0.923864 2.449316 0.213784 10 1 0 2.017062 1.157231 -1.605403 11 1 0 2.017157 -1.157486 -1.605271 12 1 0 0.923619 -2.449299 0.213879 13 1 0 3.116453 1.128339 -0.227548 14 1 0 3.116372 -1.128456 -0.227274 15 6 0 -0.664425 0.677026 -1.036819 16 6 0 -0.664448 -0.677078 -1.036775 17 6 0 -2.373387 0.000048 0.327971 18 1 0 -3.419292 0.000062 -0.003095 19 1 0 -2.202697 0.000078 1.412157 20 8 0 -1.716122 1.166746 -0.243497 21 8 0 -1.716173 -1.166710 -0.243429 22 1 0 -0.205246 1.443060 -1.625132 23 1 0 -0.205326 -1.443158 -1.625076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449375 0.000000 3 C 2.418548 1.353106 0.000000 4 C 2.912159 2.498912 1.505180 0.000000 5 C 2.498896 2.912131 2.557925 1.542781 0.000000 6 C 1.353108 2.418541 2.772547 2.557934 1.505181 7 H 1.086645 2.182322 3.378914 3.997002 3.487593 8 H 2.182319 1.086646 2.136695 3.487609 3.996974 9 H 3.414376 2.134952 1.088581 2.206432 3.525032 10 H 3.834975 3.369306 2.173447 1.105211 2.189200 11 H 3.369332 3.835020 3.337932 2.189198 1.105209 12 H 2.134956 3.414374 3.842741 3.525032 2.206438 13 H 3.511752 3.010194 2.105605 1.114026 2.173201 14 H 3.010086 3.511604 3.269598 2.173199 1.114028 15 C 3.132613 2.801947 2.364822 2.824040 3.172436 16 C 2.801910 3.132658 3.057243 3.172422 2.824047 17 C 3.296143 3.296202 3.749136 4.647620 4.647614 18 H 4.372127 4.372183 4.750239 5.621863 5.621862 19 H 2.937091 2.937150 3.742969 4.819615 4.819598 20 O 3.461413 2.932517 2.897356 3.870641 4.310669 21 O 2.932485 3.461481 3.855441 4.310675 3.870646 22 H 3.849482 3.261212 2.378926 2.638359 3.378442 23 H 3.261233 3.849552 3.696180 3.378447 2.638414 6 7 8 9 10 6 C 0.000000 7 H 2.136698 0.000000 8 H 3.378909 2.471219 0.000000 9 H 3.842739 4.283094 2.497864 0.000000 10 H 3.337858 4.913416 4.292045 2.484755 0.000000 11 H 2.173452 4.292067 4.913469 4.184886 2.314717 12 H 1.088582 2.497873 4.283094 4.898616 4.184790 13 H 3.269703 4.547871 3.886615 2.597537 1.762946 14 H 2.105592 3.886506 4.547708 4.219251 2.886536 15 C 3.057152 3.876273 3.417550 2.688435 2.782851 16 C 2.364720 3.417494 3.876339 3.723032 3.298260 17 C 3.749034 3.376190 3.376291 4.108992 4.934881 18 H 4.750139 4.368173 4.368271 4.990881 5.784495 19 H 3.742880 2.756962 2.757070 4.148524 5.315170 20 O 3.855336 3.913495 3.090235 2.970457 3.973857 21 O 2.897263 3.090169 3.913594 4.500498 4.603555 22 H 3.696081 4.715937 3.886895 2.380977 2.240700 23 H 2.378891 3.886901 4.716021 4.450599 3.420734 11 12 13 14 15 11 H 0.000000 12 H 2.484736 0.000000 13 H 2.886446 4.219345 0.000000 14 H 1.762950 2.597577 2.256795 0.000000 15 C 3.298402 3.722907 3.892768 4.267265 0.000000 16 C 2.782981 2.688282 4.267269 3.892766 1.354104 17 C 4.934996 4.108841 5.632050 5.631987 2.289432 18 H 5.784623 4.990724 6.636215 6.636167 3.019298 19 H 5.315261 4.148394 5.679345 5.679244 2.970189 20 O 4.603678 4.500357 4.832754 5.349880 1.405436 21 O 3.973972 2.970297 5.349932 4.832723 2.266055 22 H 3.420864 4.450479 3.617454 4.427171 1.069471 23 H 2.240855 2.380880 4.427177 3.617536 2.247665 16 17 18 19 20 16 C 0.000000 17 C 2.289433 0.000000 18 H 3.019301 1.097052 0.000000 19 H 2.970188 1.097541 1.866291 0.000000 20 O 2.266053 1.455939 2.078398 2.083041 0.000000 21 O 1.405441 1.455937 2.078397 2.083043 2.333457 22 H 2.247669 3.255416 3.878575 3.911155 2.065917 23 H 1.069472 3.255414 3.878567 3.911164 3.317056 21 22 23 21 O 0.000000 22 H 3.317063 0.000000 23 H 2.065921 2.886218 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): 1.9135573 1.0557467 0.9738182 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 380.3173347796 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224163170366E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545604 -0.001629192 0.000028524 2 6 0.000546372 0.001629891 0.000028432 3 6 0.015520642 0.005467990 0.011693902 4 6 0.001523258 0.000153490 0.001349836 5 6 0.001523891 -0.000154014 0.001348617 6 6 0.015524387 -0.005469819 0.011697758 7 1 -0.000732640 0.000176943 -0.000319103 8 1 -0.000732273 -0.000176725 -0.000318923 9 1 0.001478341 0.000481086 0.000966660 10 1 -0.000849884 -0.000048576 0.000198385 11 1 -0.000850256 0.000048758 0.000198130 12 1 0.001478387 -0.000481177 0.000966831 13 1 0.000547228 -0.000141528 -0.000972569 14 1 0.000547579 0.000141330 -0.000973172 15 6 -0.014775510 -0.001205977 -0.014788976 16 6 -0.014777542 0.001206626 -0.014791355 17 6 -0.001695538 0.000000217 0.000916884 18 1 -0.000163021 0.000000004 0.000131953 19 1 -0.000063737 -0.000000058 0.000055805 20 8 -0.002334221 0.000468293 0.000931623 21 8 -0.002333487 -0.000467559 0.000930392 22 1 0.000036075 0.000177896 0.000360040 23 1 0.000036344 -0.000177899 0.000360328 ------------------------------------------------------------------- Cartesian Forces: Max 0.015524387 RMS 0.005015771 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922172 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643939 -0.726018 1.440758 2 6 0 0.644017 0.726112 1.440724 3 6 0 1.124054 1.391079 0.366980 4 6 0 2.121548 0.771454 -0.573577 5 6 0 2.121522 -0.771585 -0.573481 6 6 0 1.123911 -1.391076 0.367039 7 1 0 0.110049 -1.233800 2.239657 8 1 0 0.110186 1.233983 2.239607 9 1 0 0.940930 2.454621 0.225025 10 1 0 2.007558 1.156645 -1.603360 11 1 0 2.007650 -1.156898 -1.603231 12 1 0 0.940686 -2.454605 0.225122 13 1 0 3.122825 1.127041 -0.238383 14 1 0 3.122748 -1.127161 -0.238115 15 6 0 -0.677906 0.675929 -1.050215 16 6 0 -0.677931 -0.675980 -1.050174 17 6 0 -2.374972 0.000048 0.328824 18 1 0 -3.421153 0.000062 -0.001533 19 1 0 -2.203351 0.000078 1.412785 20 8 0 -1.717846 1.167042 -0.242920 21 8 0 -1.717897 -1.167006 -0.242852 22 1 0 -0.205668 1.445307 -1.622846 23 1 0 -0.205746 -1.445405 -1.622787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452130 0.000000 3 C 2.421903 1.351127 0.000000 4 C 2.912609 2.498512 1.504518 0.000000 5 C 2.498497 2.912583 2.560571 1.543038 0.000000 6 C 1.351128 2.421896 2.782155 2.560580 1.504518 7 H 1.086793 2.182812 3.380106 3.997681 3.489042 8 H 2.182809 1.086794 2.135261 3.489055 3.997654 9 H 3.417993 2.133970 1.088488 2.205600 3.527012 10 H 3.830213 3.363191 2.172045 1.105360 2.188997 11 H 3.363217 3.830259 3.339859 2.188995 1.105358 12 H 2.133973 3.417991 3.852666 3.527011 2.205606 13 H 3.521110 3.020701 2.105057 1.114161 2.172482 14 H 3.020600 3.520969 3.271460 2.172481 1.114162 15 C 3.149235 2.820422 2.401447 2.841347 3.187377 16 C 2.820388 3.149282 3.086779 3.187364 2.841358 17 C 3.298090 3.298149 3.765582 4.650600 4.650595 18 H 4.374057 4.374113 4.767562 5.625283 5.625283 19 H 2.938547 2.938607 3.755026 4.821348 4.821332 20 O 3.463594 2.933850 2.915231 3.873857 4.313733 21 O 2.933817 3.463663 3.872000 4.313738 3.873863 22 H 3.849955 3.259551 2.393849 2.640261 3.381063 23 H 3.259569 3.850024 3.711224 3.381065 2.640313 6 7 8 9 10 6 C 0.000000 7 H 2.135263 0.000000 8 H 3.380101 2.467783 0.000000 9 H 3.852665 4.284105 2.497725 0.000000 10 H 3.339788 4.907499 4.286536 2.483028 0.000000 11 H 2.172049 4.286559 4.907553 4.186105 2.313543 12 H 1.088488 2.497734 4.284106 4.909225 4.186011 13 H 3.271560 4.559723 3.902289 2.595742 1.762912 14 H 2.105044 3.902189 4.559565 4.219477 2.885015 15 C 3.086692 3.884739 3.428621 2.722244 2.783663 16 C 2.401352 3.428565 3.884809 3.747999 3.297936 17 C 3.765485 3.368826 3.368931 4.126852 4.927233 18 H 4.767465 4.360589 4.360691 5.010385 5.777062 19 H 3.754939 2.749180 2.749293 4.161978 5.307215 20 O 3.871899 3.907484 3.083687 2.990973 3.966049 21 O 2.915142 3.083618 3.907587 4.517128 4.596667 22 H 3.711131 4.711286 3.881103 2.397505 2.232057 23 H 2.393815 3.881105 4.711371 4.465363 3.416102 11 12 13 14 15 11 H 0.000000 12 H 2.483008 0.000000 13 H 2.884927 4.219568 0.000000 14 H 1.762915 2.595783 2.254202 0.000000 15 C 3.298074 3.747875 3.912561 4.284345 0.000000 16 C 2.783792 2.722096 4.284347 3.912565 1.351908 17 C 4.927346 4.126701 5.640710 5.640651 2.288798 18 H 5.777187 5.010229 6.644534 6.644490 3.013625 19 H 5.307303 4.161848 5.688985 5.688890 2.974916 20 O 4.596788 4.516988 4.840839 5.356747 1.405131 21 O 3.966161 2.990815 5.356796 4.840811 2.264911 22 H 3.416230 4.465246 3.618964 4.428704 1.069045 23 H 2.232205 2.397406 4.428706 3.619042 2.247405 16 17 18 19 20 16 C 0.000000 17 C 2.288799 0.000000 18 H 3.013627 1.097101 0.000000 19 H 2.974916 1.097462 1.866370 0.000000 20 O 2.264909 1.456221 2.078789 2.082998 0.000000 21 O 1.405135 1.456220 2.078789 2.082999 2.334048 22 H 2.247408 3.256328 3.880301 3.910816 2.065989 23 H 1.069046 3.256327 3.880294 3.910824 3.318939 21 22 23 21 O 0.000000 22 H 3.318945 0.000000 23 H 2.065993 2.890711 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): 1.9056573 1.0502356 0.9696470 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 379.8907039107 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255495502972E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502863 -0.001209865 0.000170466 2 6 0.000503366 0.001210562 0.000170389 3 6 0.014629971 0.004803150 0.010887731 4 6 0.001850949 0.000150572 0.001438244 5 6 0.001851627 -0.000151129 0.001437138 6 6 0.014633248 -0.004804742 0.010891087 7 1 -0.000618159 0.000146604 -0.000276114 8 1 -0.000617868 -0.000146413 -0.000275959 9 1 0.001587904 0.000476374 0.001052994 10 1 -0.000853235 -0.000065069 0.000214577 11 1 -0.000853562 0.000065231 0.000214341 12 1 0.001587979 -0.000476487 0.001053187 13 1 0.000542028 -0.000110580 -0.000988635 14 1 0.000542355 0.000110391 -0.000989178 15 6 -0.013963754 -0.000814904 -0.013852725 16 6 -0.013965356 0.000815459 -0.013854740 17 6 -0.001693430 0.000000175 0.000911662 18 1 -0.000169475 0.000000009 0.000148789 19 1 -0.000054417 -0.000000051 0.000054490 20 8 -0.002550154 0.000349266 0.000688946 21 8 -0.002549621 -0.000348569 0.000687804 22 1 -0.000171731 0.000129945 0.000107648 23 1 -0.000171530 -0.000129929 0.000107858 ------------------------------------------------------------------- Cartesian Forces: Max 0.014633248 RMS 0.004712110 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066284 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80447 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644438 -0.727097 1.440952 2 6 0 0.644516 0.727191 1.440918 3 6 0 1.138124 1.395509 0.377426 4 6 0 2.123496 0.771578 -0.572124 5 6 0 2.123471 -0.771710 -0.572030 6 6 0 1.137984 -1.395507 0.377488 7 1 0 0.103289 -1.232308 2.236788 8 1 0 0.103430 1.232493 2.236739 9 1 0 0.960048 2.460135 0.237752 10 1 0 1.997544 1.155871 -1.601050 11 1 0 1.997632 -1.156122 -1.600924 12 1 0 0.959804 -2.460121 0.237851 13 1 0 3.129475 1.126047 -0.249899 14 1 0 3.129402 -1.126169 -0.249638 15 6 0 -0.691376 0.675130 -1.063466 16 6 0 -0.691402 -0.675180 -1.063426 17 6 0 -2.376642 0.000049 0.329723 18 1 0 -3.423190 0.000062 0.000328 19 1 0 -2.203900 0.000077 1.413425 20 8 0 -1.719819 1.167268 -0.242498 21 8 0 -1.719870 -1.167231 -0.242432 22 1 0 -0.208407 1.447002 -1.622983 23 1 0 -0.208482 -1.447100 -1.622922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454288 0.000000 3 C 2.424927 1.349560 0.000000 4 C 2.913094 2.498338 1.503959 0.000000 5 C 2.498325 2.913069 2.563047 1.543288 0.000000 6 C 1.349561 2.424921 2.791015 2.563055 1.503959 7 H 1.086938 2.183111 3.381350 3.998347 3.490379 8 H 2.183108 1.086939 2.134060 3.490390 3.998323 9 H 3.421367 2.133135 1.088416 2.204708 3.529040 10 H 3.824950 3.356787 2.170345 1.105546 2.188677 11 H 3.356815 3.824996 3.341174 2.188675 1.105545 12 H 2.133138 3.421364 3.862274 3.529039 2.204713 13 H 3.531081 3.031991 2.105142 1.114213 2.171933 14 H 3.031896 3.530946 3.273721 2.171932 1.114215 15 C 3.165873 2.838883 2.437660 2.859060 3.202846 16 C 2.838851 3.165922 3.116243 3.202833 2.859073 17 C 3.300075 3.300135 3.781953 4.654012 4.654008 18 H 4.376043 4.376100 4.784879 5.629269 5.629270 19 H 2.939825 2.939885 3.766915 4.823274 4.823259 20 O 3.465882 2.935582 2.933299 3.877666 4.317303 21 O 2.935549 3.465952 3.888443 4.317307 3.877672 22 H 3.852499 3.260843 2.411935 2.645424 3.385977 23 H 3.260859 3.852566 3.727622 3.385975 2.645474 6 7 8 9 10 6 C 0.000000 7 H 2.134063 0.000000 8 H 3.381346 2.464801 0.000000 9 H 3.862274 4.285361 2.497369 0.000000 10 H 3.341105 4.901082 4.280440 2.481672 0.000000 11 H 2.170349 4.280464 4.901137 4.187437 2.311993 12 H 1.088416 2.497377 4.285363 4.920257 4.187345 13 H 3.273818 4.572008 3.918118 2.593069 1.762885 14 H 2.105130 3.918027 4.571856 4.219624 2.883595 15 C 3.116159 3.893776 3.440019 2.758010 2.783955 16 C 2.437572 3.439962 3.893850 3.774991 3.297305 17 C 3.781859 3.362389 3.362498 4.146563 4.919077 18 H 4.784786 4.353911 4.354018 5.032008 5.769287 19 H 3.766831 2.742229 2.742347 4.176681 5.298590 20 O 3.888347 3.902378 3.078167 3.013940 3.957851 21 O 2.933213 3.078096 3.902485 4.535452 4.589315 22 H 3.727534 4.708894 3.878236 2.419516 2.225187 23 H 2.411903 3.878233 4.708980 4.482640 3.412109 11 12 13 14 15 11 H 0.000000 12 H 2.481651 0.000000 13 H 2.883510 4.219713 0.000000 14 H 1.762888 2.593111 2.252216 0.000000 15 C 3.297440 3.774867 3.932445 4.301783 0.000000 16 C 2.784082 2.757865 4.301784 3.932453 1.350310 17 C 4.919187 4.146414 5.649881 5.649827 2.288412 18 H 5.769409 5.031854 6.653411 6.653370 3.008352 19 H 5.298676 4.176551 5.699065 5.698975 2.979667 20 O 4.589434 4.535314 4.849475 5.364219 1.404950 21 O 3.957960 3.013783 5.364264 4.849450 2.264109 22 H 3.412235 4.482525 3.623510 4.432635 1.068694 23 H 2.225330 2.419418 4.432633 3.623586 2.247228 16 17 18 19 20 16 C 0.000000 17 C 2.288413 0.000000 18 H 3.008354 1.097162 0.000000 19 H 2.979667 1.097384 1.866417 0.000000 20 O 2.264107 1.456453 2.079136 2.082967 0.000000 21 O 1.404953 1.456453 2.079136 2.082968 2.334500 22 H 2.247231 3.256989 3.881186 3.910928 2.066000 23 H 1.068694 3.256989 3.881181 3.910936 3.320336 21 22 23 21 O 0.000000 22 H 3.320340 0.000000 23 H 2.066004 2.894102 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): 1.8978759 1.0444990 0.9653637 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 379.4489190195 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284921195458E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485467 -0.000891904 0.000256243 2 6 0.000485742 0.000892578 0.000256186 3 6 0.013604170 0.004091656 0.010023556 4 6 0.002088943 0.000133886 0.001469606 5 6 0.002089620 -0.000134459 0.001468604 6 6 0.013606995 -0.004092997 0.010026424 7 1 -0.000505995 0.000117228 -0.000232647 8 1 -0.000505774 -0.000117067 -0.000232512 9 1 0.001637686 0.000449219 0.001095601 10 1 -0.000830018 -0.000076620 0.000227084 11 1 -0.000830303 0.000076759 0.000226869 12 1 0.001637779 -0.000449346 0.001095804 13 1 0.000517968 -0.000078432 -0.000971016 14 1 0.000518263 0.000078250 -0.000971496 15 6 -0.013033404 -0.000548400 -0.012745612 16 6 -0.013034608 0.000548879 -0.012747259 17 6 -0.001657576 0.000000131 0.000892522 18 1 -0.000172561 0.000000013 0.000165185 19 1 -0.000038954 -0.000000044 0.000051561 20 8 -0.002700217 0.000233920 0.000417393 21 8 -0.002699867 -0.000233279 0.000416344 22 1 -0.000331752 0.000091719 -0.000094296 23 1 -0.000331603 -0.000091690 -0.000094144 ------------------------------------------------------------------- Cartesian Forces: Max 0.013606995 RMS 0.004368788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548671 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06230 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644962 -0.727946 1.441248 2 6 0 0.645040 0.728040 1.441214 3 6 0 1.152143 1.399522 0.387722 4 6 0 2.125802 0.771688 -0.570549 5 6 0 2.125778 -0.771820 -0.570456 6 6 0 1.152006 -1.399521 0.387787 7 1 0 0.097405 -1.231046 2.234218 8 1 0 0.097548 1.231233 2.234171 9 1 0 0.980922 2.465700 0.251740 10 1 0 1.987184 1.154940 -1.598466 11 1 0 1.987268 -1.155190 -1.598343 12 1 0 0.980679 -2.465687 0.251842 13 1 0 3.136285 1.125376 -0.261899 14 1 0 3.136216 -1.125500 -0.261643 15 6 0 -0.704838 0.674541 -1.076508 16 6 0 -0.704865 -0.674591 -1.076470 17 6 0 -2.378389 0.000049 0.330666 18 1 0 -3.425405 0.000062 0.002538 19 1 0 -2.204263 0.000077 1.414068 20 8 0 -1.722044 1.167425 -0.242267 21 8 0 -1.722094 -1.167388 -0.242201 22 1 0 -0.213186 1.448253 -1.625270 23 1 0 -0.213260 -1.448350 -1.625207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455986 0.000000 3 C 2.427606 1.348291 0.000000 4 C 2.913609 2.498350 1.503486 0.000000 5 C 2.498339 2.913586 2.565306 1.543508 0.000000 6 C 1.348291 2.427600 2.799043 2.565314 1.503486 7 H 1.087074 2.183295 3.382589 3.999007 3.491616 8 H 2.183293 1.087074 2.133041 3.491626 3.998984 9 H 3.424495 2.132399 1.088367 2.203766 3.531039 10 H 3.819252 3.350112 2.168422 1.105762 2.188245 11 H 3.350140 3.819298 3.341921 2.188243 1.105761 12 H 2.132402 3.424493 3.871395 3.531038 2.203771 13 H 3.541498 3.043809 2.105703 1.114198 2.171563 14 H 3.043721 3.541368 3.276272 2.171562 1.114200 15 C 3.182457 2.857265 2.473448 2.877143 3.218763 16 C 2.857234 3.182508 3.145518 3.218750 2.877158 17 C 3.302124 3.302183 3.798215 4.657827 4.657824 18 H 4.378101 4.378158 4.802166 5.633803 5.633804 19 H 2.940891 2.940952 3.778531 4.825303 4.825289 20 O 3.468339 2.937730 2.951560 3.882048 4.321356 21 O 2.937698 3.468409 3.904749 4.321357 3.882054 22 H 3.856915 3.264749 2.432824 2.653496 3.392950 23 H 3.264763 3.856981 3.745208 3.392946 2.653543 6 7 8 9 10 6 C 0.000000 7 H 2.133044 0.000000 8 H 3.382585 2.462279 0.000000 9 H 3.871397 4.286811 2.496856 0.000000 10 H 3.341855 4.894248 4.273833 2.480709 0.000000 11 H 2.168426 4.273857 4.894304 4.188840 2.310130 12 H 1.088367 2.496863 4.286813 4.931386 4.188750 13 H 3.276365 4.584552 3.933891 2.589572 1.762873 14 H 2.105692 3.933807 4.584406 4.219665 2.882322 15 C 3.145436 3.903302 3.451713 2.795403 2.783919 16 C 2.473366 3.451656 3.903380 3.803610 3.296482 17 C 3.798124 3.356882 3.356994 4.167809 4.910555 18 H 4.802076 4.348127 4.348237 5.055412 5.761343 19 H 3.778448 2.736052 2.736174 4.192339 5.289357 20 O 3.904657 3.898209 3.073716 3.039011 3.949405 21 O 2.951478 3.073643 3.898320 4.555173 4.581638 22 H 3.745125 4.708583 3.878007 2.446275 2.219995 23 H 2.432793 3.878002 4.708669 4.502087 3.408781 11 12 13 14 15 11 H 0.000000 12 H 2.480687 0.000000 13 H 2.882239 4.219751 0.000000 14 H 1.762875 2.589615 2.250876 0.000000 15 C 3.296614 3.803488 3.952350 4.319474 0.000000 16 C 2.784045 2.795263 4.319473 3.952362 1.349133 17 C 4.910663 4.167662 5.659428 5.659378 2.288198 18 H 5.761463 5.055260 6.662735 6.662698 3.003456 19 H 5.289442 4.192209 5.709345 5.709260 2.984317 20 O 4.581755 4.555037 4.858551 5.372204 1.404849 21 O 3.949511 3.038856 5.372244 4.858530 2.263533 22 H 3.408905 4.501976 3.630701 4.438713 1.068406 23 H 2.220133 2.446177 4.438708 3.630775 2.247085 16 17 18 19 20 16 C 0.000000 17 C 2.288199 0.000000 18 H 3.003457 1.097228 0.000000 19 H 2.984318 1.097306 1.866442 0.000000 20 O 2.263531 1.456643 2.079448 2.082951 0.000000 21 O 1.404852 1.456642 2.079448 2.082952 2.334813 22 H 2.247086 3.257466 3.881413 3.911417 2.065966 23 H 1.068406 3.257466 3.881408 3.911423 3.321330 21 22 23 21 O 0.000000 22 H 3.321334 0.000000 23 H 2.065969 2.896603 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): 1.8902933 1.0385657 0.9609856 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 378.9965089728 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312265231618E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491520 -0.000655905 0.000308160 2 6 0.000491600 0.000656542 0.000308125 3 6 0.012535706 0.003400133 0.009153451 4 6 0.002244890 0.000109969 0.001455964 5 6 0.002245529 -0.000110547 0.001455065 6 6 0.012538106 -0.003401243 0.009155860 7 1 -0.000403388 0.000090639 -0.000191662 8 1 -0.000403229 -0.000090508 -0.000191552 9 1 0.001636177 0.000406186 0.001100777 10 1 -0.000786405 -0.000082923 0.000235789 11 1 -0.000786649 0.000083041 0.000235597 12 1 0.001636283 -0.000406316 0.001100982 13 1 0.000482486 -0.000049815 -0.000928451 14 1 0.000482745 0.000049644 -0.000928870 15 6 -0.012059089 -0.000369615 -0.011575601 16 6 -0.012059959 0.000370034 -0.011576884 17 6 -0.001596841 0.000000099 0.000864778 18 1 -0.000172976 0.000000016 0.000181070 19 1 -0.000018902 -0.000000038 0.000047473 20 8 -0.002803128 0.000134770 0.000139232 21 8 -0.002802915 -0.000134195 0.000138262 22 1 -0.000445837 0.000063294 -0.000243836 23 1 -0.000445724 -0.000063263 -0.000243728 ------------------------------------------------------------------- Cartesian Forces: Max 0.012538106 RMS 0.004014258 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002304107 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645545 -0.728616 1.441631 2 6 0 0.645623 0.728711 1.441597 3 6 0 1.166112 1.403102 0.397879 4 6 0 2.128442 0.771776 -0.568874 5 6 0 2.128419 -0.771909 -0.568782 6 6 0 1.165978 -1.403103 0.397947 7 1 0 0.092369 -1.230006 2.231947 8 1 0 0.092514 1.230194 2.231901 9 1 0 1.003244 2.471166 0.266761 10 1 0 1.976639 1.153892 -1.595604 11 1 0 1.976721 -1.154140 -1.595483 12 1 0 1.003003 -2.471155 0.266866 13 1 0 3.143172 1.125011 -0.274200 14 1 0 3.143106 -1.125137 -0.273949 15 6 0 -0.718298 0.674103 -1.089301 16 6 0 -0.718325 -0.674153 -1.089264 17 6 0 -2.380204 0.000049 0.331655 18 1 0 -3.427800 0.000062 0.005152 19 1 0 -2.204358 0.000076 1.414704 20 8 0 -1.724533 1.167518 -0.242255 21 8 0 -1.724583 -1.167480 -0.242190 22 1 0 -0.219738 1.449157 -1.629411 23 1 0 -0.219810 -1.449255 -1.629347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457327 0.000000 3 C 2.429944 1.347241 0.000000 4 C 2.914153 2.498519 1.503084 0.000000 5 C 2.498509 2.914132 2.567321 1.543685 0.000000 6 C 1.347241 2.429939 2.806205 2.567329 1.503084 7 H 1.087196 2.183418 3.383783 3.999665 3.492768 8 H 2.183416 1.087196 2.132169 3.492777 3.999643 9 H 3.427371 2.131732 1.088338 2.202790 3.532943 10 H 3.813193 3.343198 2.166342 1.105998 2.187718 11 H 3.343227 3.813241 3.342165 2.187716 1.105997 12 H 2.131735 3.427369 3.879902 3.532942 2.202795 13 H 3.552203 3.055939 2.106606 1.114129 2.171360 14 H 3.055856 3.552080 3.279001 2.171360 1.114131 15 C 3.198953 2.875536 2.508814 2.895567 3.235071 16 C 2.875506 3.199006 3.174538 3.235058 2.895584 17 C 3.304263 3.304323 3.814355 4.662017 4.662015 18 H 4.380249 4.380306 4.819418 5.638872 5.638875 19 H 2.941710 2.941772 3.789787 4.827344 4.827331 20 O 3.471032 2.940332 2.970035 3.886993 4.325880 21 O 2.940300 3.471103 3.920931 4.325880 3.886999 22 H 3.862992 3.270930 2.456137 2.664119 3.401751 23 H 3.270943 3.863057 3.763824 3.401745 2.664165 6 7 8 9 10 6 C 0.000000 7 H 2.132171 0.000000 8 H 3.383780 2.460200 0.000000 9 H 3.879904 4.288394 2.496240 0.000000 10 H 3.342101 4.887084 4.266796 2.480144 0.000000 11 H 2.166345 4.266821 4.887142 4.190282 2.308032 12 H 1.088338 2.496247 4.288396 4.942322 4.190194 13 H 3.279091 4.597203 3.949445 2.585356 1.762879 14 H 2.106596 3.949368 4.597062 4.219571 2.881213 15 C 3.174458 3.913247 3.463674 2.834086 2.783743 16 C 2.508737 3.463616 3.913328 3.833489 3.295597 17 C 3.814267 3.352277 3.352391 4.190268 4.901812 18 H 4.819332 4.343187 4.343300 5.080251 5.753409 19 H 3.789705 2.730557 2.730682 4.208654 5.279582 20 O 3.920842 3.894988 3.070349 3.065839 3.940865 21 O 2.969956 3.070274 3.895101 4.576005 4.573789 22 H 3.763745 4.710139 3.880100 2.477025 2.216393 23 H 2.456107 3.880093 4.710226 4.523360 3.406156 11 12 13 14 15 11 H 0.000000 12 H 2.480121 0.000000 13 H 2.881133 4.219655 0.000000 14 H 1.762881 2.585399 2.250148 0.000000 15 C 3.295727 3.833369 3.972235 4.337338 0.000000 16 C 2.783868 2.833951 4.337335 3.972251 1.348256 17 C 4.901918 4.190123 5.669239 5.669193 2.288099 18 H 5.753526 5.080101 6.672422 6.672390 2.998927 19 H 5.279665 4.208525 5.719611 5.719530 2.988767 20 O 4.573904 4.575871 4.867996 5.380631 1.404797 21 O 3.940968 3.065687 5.380667 4.867977 2.263103 22 H 3.406279 4.523252 3.640169 4.446683 1.068171 23 H 2.216526 2.476929 4.446674 3.640242 2.246951 16 17 18 19 20 16 C 0.000000 17 C 2.288099 0.000000 18 H 2.998928 1.097298 0.000000 19 H 2.988768 1.097232 1.866454 0.000000 20 O 2.263101 1.456798 2.079731 2.082946 0.000000 21 O 1.404799 1.456798 2.079731 2.082947 2.334997 22 H 2.246952 3.257807 3.881152 3.912185 2.065897 23 H 1.068171 3.257808 3.881148 3.912191 3.322004 21 22 23 21 O 0.000000 22 H 3.322007 0.000000 23 H 2.065900 2.898412 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): 1.8829587 1.0324558 0.9565207 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 378.5366357906 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337474754002E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519293 -0.000482647 0.000340936 2 6 0.000519219 0.000483234 0.000340917 3 6 0.011476507 0.002766502 0.008307356 4 6 0.002331436 0.000084430 0.001410394 5 6 0.002332016 -0.000084996 0.001409590 6 6 0.011478528 -0.002767409 0.008309354 7 1 -0.000313617 0.000067840 -0.000154900 8 1 -0.000313512 -0.000067735 -0.000154813 9 1 0.001593240 0.000353613 0.001076025 10 1 -0.000728300 -0.000084408 0.000240770 11 1 -0.000728507 0.000084507 0.000240601 12 1 0.001593351 -0.000353739 0.001076226 13 1 0.000441375 -0.000027078 -0.000868737 14 1 0.000441597 0.000026920 -0.000869098 15 6 -0.011084305 -0.000250094 -0.010411077 16 6 -0.011084906 0.000250466 -0.010412038 17 6 -0.001518309 0.000000075 0.000832161 18 1 -0.000171289 0.000000017 0.000196307 19 1 0.000004075 -0.000000034 0.000042613 20 8 -0.002873699 0.000057678 -0.000129776 21 8 -0.002873593 -0.000057173 -0.000130671 22 1 -0.000520343 0.000043147 -0.000346109 23 1 -0.000520255 -0.000043116 -0.000346030 ------------------------------------------------------------------- Cartesian Forces: Max 0.011478528 RMS 0.003665350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57798 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646224 -0.729146 1.442094 2 6 0 0.646302 0.729242 1.442060 3 6 0 1.180041 1.406251 0.407909 4 6 0 2.131397 0.771839 -0.567113 5 6 0 2.131375 -0.771973 -0.567022 6 6 0 1.179909 -1.406253 0.407979 7 1 0 0.088140 -1.229172 2.229967 8 1 0 0.088287 1.229362 2.229922 9 1 0 1.026708 2.476411 0.282594 10 1 0 1.966068 1.152768 -1.592462 11 1 0 1.966147 -1.153016 -1.592344 12 1 0 1.026468 -2.476402 0.282702 13 1 0 3.150080 1.124911 -0.286639 14 1 0 3.150017 -1.125039 -0.286393 15 6 0 -0.731760 0.673773 -1.101818 16 6 0 -0.731788 -0.673822 -1.101782 17 6 0 -2.382077 0.000049 0.332692 18 1 0 -3.430380 0.000062 0.008229 19 1 0 -2.204101 0.000076 1.415323 20 8 0 -1.727307 1.167556 -0.242490 21 8 0 -1.727357 -1.167517 -0.242426 22 1 0 -0.227817 1.449800 -1.635117 23 1 0 -0.227888 -1.449897 -1.635052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458388 0.000000 3 C 2.431958 1.346360 0.000000 4 C 2.914723 2.498819 1.502740 0.000000 5 C 2.498810 2.914703 2.569083 1.543812 0.000000 6 C 1.346360 2.431954 2.812504 2.569089 1.502740 7 H 1.087303 2.183513 3.384907 4.000325 3.493849 8 H 2.183511 1.087303 2.131419 3.493857 4.000305 9 H 3.429986 2.131119 1.088328 2.201797 3.534705 10 H 3.806852 3.336088 2.164158 1.106247 2.187118 11 H 3.336117 3.806901 3.341979 2.187115 1.106246 12 H 2.131122 3.429984 3.887706 3.534703 2.201801 13 H 3.563052 3.068201 2.107748 1.114019 2.171299 14 H 3.068123 3.562934 3.281813 2.171299 1.114020 15 C 3.215355 2.893691 2.543774 2.914309 3.251727 16 C 2.893662 3.215409 3.203274 3.251713 2.914328 17 C 3.306525 3.306585 3.830372 4.666558 4.666557 18 H 4.382512 4.382569 4.836641 5.644469 5.644472 19 H 2.942249 2.942311 3.800609 4.829308 4.829296 20 O 3.474040 2.943442 2.988757 3.892502 4.330879 21 O 2.943410 3.474111 3.937027 4.330879 3.892509 22 H 3.870527 3.279071 2.481515 2.676968 3.412168 23 H 3.279082 3.870591 3.783324 3.412160 2.677012 6 7 8 9 10 6 C 0.000000 7 H 2.131421 0.000000 8 H 3.384905 2.458533 0.000000 9 H 3.887708 4.290048 2.495567 0.000000 10 H 3.341916 4.879674 4.259408 2.479973 0.000000 11 H 2.164161 4.259433 4.879734 4.191740 2.305784 12 H 1.088328 2.495573 4.290051 4.952814 4.191654 13 H 3.281899 4.609825 3.964665 2.580560 1.762905 14 H 2.107739 3.964594 4.609690 4.219317 2.880271 15 C 3.203198 3.923547 3.475866 2.873728 2.783603 16 C 2.543702 3.475809 3.923631 3.864295 3.294789 17 C 3.830287 3.348523 3.348640 4.213632 4.892990 18 H 4.836558 4.339023 4.339137 5.106193 5.745659 19 H 3.800529 2.725630 2.725758 4.225333 5.269325 20 O 3.936942 3.892711 3.068065 3.094093 3.932387 21 O 2.988681 3.067989 3.892826 4.597688 4.565930 22 H 3.783250 4.713342 3.884204 2.511051 2.214312 23 H 2.481487 3.884194 4.713430 4.546128 3.404281 11 12 13 14 15 11 H 0.000000 12 H 2.479949 0.000000 13 H 2.880193 4.219399 0.000000 14 H 1.762907 2.580603 2.249950 0.000000 15 C 3.294916 3.864177 3.992082 4.355323 0.000000 16 C 2.783726 2.873596 4.355318 3.992101 1.347595 17 C 4.893095 4.213489 5.679229 5.679187 2.288071 18 H 5.745775 5.106046 6.682416 6.682386 2.994769 19 H 5.269407 4.225204 5.729675 5.729599 2.992934 20 O 4.566044 4.597558 4.877773 5.389454 1.404770 21 O 3.932487 3.093944 5.389487 4.877757 2.262768 22 H 3.404402 4.546023 3.651593 4.456301 1.067982 23 H 2.214442 2.510957 4.456290 3.651665 2.246820 16 17 18 19 20 16 C 0.000000 17 C 2.288072 0.000000 18 H 2.994769 1.097367 0.000000 19 H 2.992935 1.097162 1.866460 0.000000 20 O 2.262766 1.456925 2.079990 2.082952 0.000000 21 O 1.404772 1.456925 2.079990 2.082953 2.335073 22 H 2.246821 3.258050 3.880559 3.913130 2.065803 23 H 1.067982 3.258051 3.880556 3.913135 3.322431 21 22 23 21 O 0.000000 22 H 3.322433 0.000000 23 H 2.065805 2.899697 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): 1.8758982 1.0261819 0.9519696 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 378.0713309611 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360571277729E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566785 -0.000356015 0.000363574 2 6 0.000566595 0.000356547 0.000363560 3 6 0.010453917 0.002209123 0.007501293 4 6 0.002362498 0.000061195 0.001345289 5 6 0.002363009 -0.000061733 0.001344575 6 6 0.010455607 -0.002209861 0.007502937 7 1 -0.000237343 0.000049189 -0.000123072 8 1 -0.000237281 -0.000049107 -0.000123007 9 1 0.001518819 0.000297040 0.001028787 10 1 -0.000660994 -0.000081985 0.000242240 11 1 -0.000661167 0.000082067 0.000242093 12 1 0.001518931 -0.000297157 0.001028976 13 1 0.000398690 -0.000010684 -0.000798290 14 1 0.000398878 0.000010539 -0.000798596 15 6 -0.010134747 -0.000169878 -0.009293357 16 6 -0.010135139 0.000170214 -0.009294047 17 6 -0.001427891 0.000000058 0.000797356 18 1 -0.000167928 0.000000017 0.000210700 19 1 0.000028410 -0.000000031 0.000037271 20 8 -0.002921922 0.000003344 -0.000379423 21 8 -0.002921894 -0.000002910 -0.000380240 22 1 -0.000562951 0.000029297 -0.000409338 23 1 -0.000562882 -0.000029268 -0.000409280 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455607 RMS 0.003331573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387332 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647043 -0.729567 1.442638 2 6 0 0.647121 0.729663 1.442604 3 6 0 1.193936 1.408985 0.417818 4 6 0 2.134653 0.771877 -0.565276 5 6 0 2.134631 -0.772012 -0.565186 6 6 0 1.193806 -1.408988 0.417890 7 1 0 0.084670 -1.228522 2.228263 8 1 0 0.084817 1.228713 2.228219 9 1 0 1.051021 2.481335 0.299035 10 1 0 1.955616 1.151611 -1.589042 11 1 0 1.955692 -1.151857 -1.588926 12 1 0 1.050783 -2.481328 0.299145 13 1 0 3.156977 1.125026 -0.299072 14 1 0 3.156918 -1.125157 -0.298830 15 6 0 -0.745232 0.673521 -1.114046 16 6 0 -0.745261 -0.673570 -1.114011 17 6 0 -2.384003 0.000049 0.333783 18 1 0 -3.433150 0.000063 0.011834 19 1 0 -2.203413 0.000075 1.415917 20 8 0 -1.730392 1.167552 -0.242996 21 8 0 -1.730442 -1.167513 -0.242933 22 1 0 -0.237214 1.450249 -1.642127 23 1 0 -0.237284 -1.450346 -1.642061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459230 0.000000 3 C 2.433670 1.345612 0.000000 4 C 2.915311 2.499223 1.502441 0.000000 5 C 2.499216 2.915294 2.570593 1.543889 0.000000 6 C 1.345612 2.433666 2.817972 2.570599 1.502441 7 H 1.087394 2.183598 3.385945 4.000986 3.494868 8 H 2.183597 1.087395 2.130773 3.494874 4.000969 9 H 3.432334 2.130549 1.088334 2.200804 3.536291 10 H 3.800299 3.328825 2.161917 1.106502 2.186470 11 H 3.328855 3.800349 3.341437 2.186467 1.106501 12 H 2.130552 3.432333 3.894754 3.536289 2.200808 13 H 3.573911 3.080442 2.109050 1.113878 2.171350 14 H 3.080369 3.573798 3.284625 2.171350 1.113880 15 C 3.231674 2.911745 2.578349 2.933353 3.268704 16 C 2.911717 3.231729 3.231720 3.268689 2.933372 17 C 3.308948 3.309008 3.846272 4.671432 4.671431 18 H 4.384921 4.384978 4.853845 5.650591 5.650596 19 H 2.942480 2.942542 3.810933 4.831110 4.831099 20 O 3.477444 2.947128 3.007766 3.898589 4.336371 21 O 2.947097 3.477516 3.953089 4.336369 3.898596 22 H 3.879341 3.288899 2.508638 2.691755 3.424017 23 H 3.288910 3.879404 3.803586 3.424007 2.691798 6 7 8 9 10 6 C 0.000000 7 H 2.130775 0.000000 8 H 3.385944 2.457236 0.000000 9 H 3.894756 4.291713 2.494867 0.000000 10 H 3.341376 4.872093 4.251742 2.480180 0.000000 11 H 2.161920 4.251768 4.872154 4.193198 2.303467 12 H 1.088333 2.494873 4.291716 4.962663 4.193115 13 H 3.284707 4.622302 3.979462 2.575336 1.762952 14 H 2.109041 3.979396 4.622173 4.218890 2.879487 15 C 3.231646 3.934150 3.488260 2.914020 2.783661 16 C 2.578282 3.488201 3.934236 3.895735 3.294188 17 C 3.846189 3.345563 3.345681 4.237614 4.884223 18 H 4.853764 4.335555 4.335670 5.132931 5.738263 19 H 3.810855 2.721155 2.721284 4.242100 5.258643 20 O 3.953006 3.891368 3.066860 3.123473 3.924123 21 O 3.007694 3.066784 3.891485 4.619995 4.558219 22 H 3.803515 4.717981 3.890034 2.547704 2.213708 23 H 2.508611 3.890022 4.718069 4.570088 3.403204 11 12 13 14 15 11 H 0.000000 12 H 2.480155 0.000000 13 H 2.879411 4.218970 0.000000 14 H 1.762954 2.575379 2.250183 0.000000 15 C 3.294314 3.895620 4.011891 4.373396 0.000000 16 C 2.783783 2.913893 4.373389 4.011913 1.347092 17 C 4.884326 4.237474 5.689335 5.689296 2.288087 18 H 5.738377 5.132787 6.692681 6.692655 2.990996 19 H 5.258724 4.241973 5.739380 5.739308 2.996754 20 O 4.558332 4.619867 4.887875 5.398651 1.404754 21 O 3.924222 3.123327 5.398680 4.887863 2.262495 22 H 3.403325 4.569986 3.664710 4.467359 1.067829 23 H 2.213834 2.547611 4.467345 3.664781 2.246692 16 17 18 19 20 16 C 0.000000 17 C 2.288087 0.000000 18 H 2.990996 1.097434 0.000000 19 H 2.996755 1.097099 1.866467 0.000000 20 O 2.262494 1.457032 2.080229 2.082965 0.000000 21 O 1.404755 1.457032 2.080229 2.082966 2.335064 22 H 2.246693 3.258221 3.879773 3.914151 2.065688 23 H 1.067829 3.258221 3.879770 3.914156 3.322671 21 22 23 21 O 0.000000 22 H 3.322673 0.000000 23 H 2.065690 2.900595 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): 1.8691218 1.0197510 0.9473274 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 377.6017409006 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381622444849E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631267 -0.000263602 0.000381315 2 6 0.000630991 0.000264069 0.000381294 3 6 0.009481041 0.001733740 0.006742710 4 6 0.002351123 0.000042350 0.001271103 5 6 0.002351558 -0.000042850 0.001270476 6 6 0.009482443 -0.001734339 0.006744053 7 1 -0.000173624 0.000034588 -0.000096102 8 1 -0.000173599 -0.000034526 -0.000096058 9 1 0.001422129 0.000240875 0.000965707 10 1 -0.000588899 -0.000076798 0.000240519 11 1 -0.000589043 0.000076867 0.000240393 12 1 0.001422236 -0.000240979 0.000965882 13 1 0.000357060 0.000000087 -0.000722067 14 1 0.000357216 -0.000000217 -0.000722325 15 6 -0.009225774 -0.000115666 -0.008245891 16 6 -0.009226008 0.000115972 -0.008246367 17 6 -0.001330545 0.000000046 0.000762197 18 1 -0.000163214 0.000000017 0.000223985 19 1 0.000052750 -0.000000027 0.000031652 20 8 -0.002953559 -0.000030765 -0.000603646 21 8 -0.002953588 0.000031132 -0.000604383 22 1 -0.000581010 0.000019913 -0.000442247 23 1 -0.000580953 -0.000019886 -0.000442201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009482443 RMS 0.003017937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593236 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09368 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648052 -0.729899 1.443271 2 6 0 0.648129 0.729997 1.443237 3 6 0 1.207800 1.411327 0.427606 4 6 0 2.138199 0.771894 -0.563366 5 6 0 2.138178 -0.772029 -0.563277 6 6 0 1.207672 -1.411330 0.427680 7 1 0 0.081919 -1.228031 2.226822 8 1 0 0.082067 1.228223 2.226779 9 1 0 1.075908 2.485866 0.315893 10 1 0 1.945417 1.150453 -1.585346 11 1 0 1.945490 -1.150698 -1.585233 12 1 0 1.075673 -2.485861 0.316006 13 1 0 3.163849 1.125307 -0.311366 14 1 0 3.163793 -1.125440 -0.311128 15 6 0 -0.758718 0.673328 -1.125978 16 6 0 -0.758747 -0.673377 -1.125944 17 6 0 -2.385973 0.000049 0.334931 18 1 0 -3.436116 0.000063 0.016036 19 1 0 -2.202217 0.000075 1.416477 20 8 0 -1.733820 1.167517 -0.243796 21 8 0 -1.733870 -1.167478 -0.243734 22 1 0 -0.247751 1.450556 -1.650215 23 1 0 -0.247820 -1.450652 -1.650149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459896 0.000000 3 C 2.435107 1.344971 0.000000 4 C 2.915907 2.499704 1.502180 0.000000 5 C 2.499697 2.915892 2.571866 1.543923 0.000000 6 C 1.344972 2.435103 2.822657 2.571871 1.502180 7 H 1.087471 2.183684 3.386886 4.001642 3.495825 8 H 2.183682 1.087472 2.130217 3.495830 4.001626 9 H 3.434413 2.130018 1.088352 2.199832 3.537688 10 H 3.793600 3.321453 2.159655 1.106759 2.185799 11 H 3.321484 3.793651 3.340610 2.185797 1.106758 12 H 2.130020 3.434411 3.901023 3.537686 2.199835 13 H 3.584659 3.092531 2.110454 1.113716 2.171484 14 H 3.092463 3.584552 3.287374 2.171484 1.113717 15 C 3.247936 2.929727 2.612557 2.952690 3.285985 16 C 2.929700 3.247991 3.259879 3.285970 2.952710 17 C 3.311578 3.311637 3.862058 4.676624 4.676625 18 H 4.387513 4.387570 4.871038 5.657245 5.657251 19 H 2.942382 2.942444 3.820695 4.832670 4.832659 20 O 3.481336 2.951472 3.027102 3.905275 4.342381 21 O 2.951442 3.481408 3.969175 4.342378 3.905284 22 H 3.889281 3.300190 2.537224 2.708243 3.437146 23 H 3.300200 3.889344 3.824502 3.437135 2.708285 6 7 8 9 10 6 C 0.000000 7 H 2.130218 0.000000 8 H 3.386885 2.456255 0.000000 9 H 3.901025 4.293332 2.494168 0.000000 10 H 3.340550 4.864405 4.243868 2.480742 0.000000 11 H 2.159658 4.243894 4.864468 4.194645 2.301151 12 H 1.088352 2.494173 4.293335 4.971727 4.194564 13 H 3.287453 4.634532 3.993764 2.569839 1.763019 14 H 2.110446 3.993703 4.634409 4.218288 2.878847 15 C 3.259807 3.945011 3.500830 2.954681 2.784063 16 C 2.612493 3.500771 3.945098 3.927552 3.293919 17 C 3.861978 3.343340 3.343459 4.261956 4.875636 18 H 4.870960 4.332709 4.332825 5.160184 5.731380 19 H 3.820618 2.717017 2.717148 4.258703 5.247587 20 O 3.969094 3.890953 3.066736 3.153707 3.916226 21 O 3.027032 3.066660 3.891072 4.642732 4.550810 22 H 3.824434 4.723869 3.897345 2.586411 2.214555 23 H 2.537198 3.897332 4.723957 4.594970 3.402974 11 12 13 14 15 11 H 0.000000 12 H 2.480716 0.000000 13 H 2.878773 4.218365 0.000000 14 H 1.763021 2.569881 2.250747 0.000000 15 C 3.294044 3.927440 4.031676 4.391542 0.000000 16 C 2.784184 2.954558 4.391533 4.031700 1.346705 17 C 4.875738 4.261818 5.699511 5.699475 2.288126 18 H 5.731492 5.160042 6.703202 6.703178 2.987632 19 H 5.247667 4.258576 5.748587 5.748519 3.000173 20 O 4.550922 4.642606 4.898317 5.408216 1.404739 21 O 3.916324 3.153565 5.408243 4.898307 2.262265 22 H 3.403094 4.594872 3.679310 4.479681 1.067706 23 H 2.214677 2.586321 4.479664 3.679381 2.246567 16 17 18 19 20 16 C 0.000000 17 C 2.288126 0.000000 18 H 2.987632 1.097495 0.000000 19 H 3.000174 1.097044 1.866478 0.000000 20 O 2.262265 1.457124 2.080451 2.082984 0.000000 21 O 1.404740 1.457124 2.080451 2.082985 2.334995 22 H 2.246568 3.258339 3.878917 3.915155 2.065558 23 H 1.067705 3.258339 3.878915 3.915159 3.322775 21 22 23 21 O 0.000000 22 H 3.322776 0.000000 23 H 2.065560 2.901208 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): 1.8626291 1.0131660 0.9425854 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 377.1283541593 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400724834618E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709137 -0.000196165 0.000397194 2 6 0.000708808 0.000196565 0.000397157 3 6 0.008563277 0.001338456 0.006034040 4 6 0.002308595 0.000028499 0.001195725 5 6 0.002308958 -0.000028949 0.001195179 6 6 0.008564435 -0.001338943 0.006035133 7 1 -0.000120754 0.000023590 -0.000073403 8 1 -0.000120757 -0.000023543 -0.000073377 9 1 0.001311172 0.000188306 0.000892350 10 1 -0.000515462 -0.000069983 0.000235954 11 1 -0.000515581 0.000070040 0.000235845 12 1 0.001311272 -0.000188397 0.000892507 13 1 0.000318003 0.000006455 -0.000643749 14 1 0.000318132 -0.000006571 -0.000643965 15 6 -0.008366597 -0.000078756 -0.007280732 16 6 -0.008366717 0.000079036 -0.007281043 17 6 -0.001230330 0.000000037 0.000727760 18 1 -0.000157362 0.000000016 0.000235856 19 1 0.000075987 -0.000000024 0.000025873 20 8 -0.002971267 -0.000048739 -0.000799175 21 8 -0.002971333 0.000049047 -0.000799832 22 1 -0.000580834 0.000013552 -0.000452667 23 1 -0.000580784 -0.000013528 -0.000452629 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564435 RMS 0.002726772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846121 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35153 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649305 -0.730162 1.444004 2 6 0 0.649382 0.730260 1.443970 3 6 0 1.221627 1.413308 0.437268 4 6 0 2.142032 0.771892 -0.561376 5 6 0 2.142011 -0.772028 -0.561288 6 6 0 1.221501 -1.413312 0.437344 7 1 0 0.079861 -1.227672 2.225637 8 1 0 0.080009 1.227864 2.225594 9 1 0 1.101115 2.489957 0.332991 10 1 0 1.935597 1.149321 -1.581379 11 1 0 1.935669 -1.149565 -1.581268 12 1 0 1.100881 -2.489953 0.333108 13 1 0 3.170695 1.125708 -0.323397 14 1 0 3.170641 -1.125843 -0.323163 15 6 0 -0.772222 0.673179 -1.137614 16 6 0 -0.772251 -0.673227 -1.137580 17 6 0 -2.387982 0.000049 0.336145 18 1 0 -3.439285 0.000063 0.020904 19 1 0 -2.200441 0.000074 1.416994 20 8 0 -1.737626 1.167463 -0.244911 21 8 0 -1.737676 -1.167424 -0.244849 22 1 0 -0.259280 1.450758 -1.659192 23 1 0 -0.259348 -1.450854 -1.659124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460422 0.000000 3 C 2.436295 1.344421 0.000000 4 C 2.916496 2.500230 1.501949 0.000000 5 C 2.500224 2.916482 2.572919 1.543919 0.000000 6 C 1.344421 2.436292 2.826620 2.572924 1.501949 7 H 1.087535 2.183771 3.387723 4.002280 3.496716 8 H 2.183769 1.087535 2.129740 3.496721 4.002266 9 H 3.436226 2.129523 1.088379 2.198897 3.538890 10 H 3.786812 3.314015 2.157401 1.107011 2.185125 11 H 3.314046 3.786865 3.339560 2.185123 1.107010 12 H 2.129525 3.436225 3.906517 3.538888 2.198901 13 H 3.595186 3.104349 2.111916 1.113538 2.171677 14 H 3.104284 3.595084 3.290016 2.171677 1.113539 15 C 3.264178 2.947676 2.646409 2.972318 3.303563 16 C 2.947650 3.264233 3.287754 3.303548 2.972339 17 C 3.314464 3.314523 3.877732 4.682127 4.682128 18 H 4.390332 4.390388 4.888223 5.664440 5.664446 19 H 2.941943 2.942004 3.829836 4.833914 4.833904 20 O 3.485808 2.956564 3.046800 3.912592 4.348943 21 O 2.956536 3.485880 3.985340 4.348939 3.912601 22 H 3.900226 3.312762 2.567028 2.726235 3.451430 23 H 3.312771 3.900287 3.845981 3.451416 2.726275 6 7 8 9 10 6 C 0.000000 7 H 2.129741 0.000000 8 H 3.387722 2.455536 0.000000 9 H 3.906519 4.294861 2.493488 0.000000 10 H 3.339501 4.856668 4.235850 2.481628 0.000000 11 H 2.157404 4.235877 4.856732 4.196068 2.298886 12 H 1.088379 2.493492 4.294863 4.979910 4.195989 13 H 3.290092 4.646420 4.007510 2.564212 1.763106 14 H 2.111909 4.007452 4.646301 4.217522 2.878335 15 C 3.287685 3.956102 3.513566 2.995456 2.784946 16 C 2.646348 3.513508 3.956190 3.959522 3.294098 17 C 3.877653 3.341815 3.341934 4.286426 4.867346 18 H 4.888147 4.330424 4.330541 5.187697 5.725161 19 H 3.829760 2.713124 2.713255 4.274909 5.236203 20 O 3.985261 3.891470 3.067709 3.184558 3.908842 21 O 3.046732 3.067634 3.891590 4.665733 4.543848 22 H 3.845916 4.730845 3.905939 2.626671 2.216845 23 H 2.567002 3.905924 4.730933 4.620538 3.403636 11 12 13 14 15 11 H 0.000000 12 H 2.481602 0.000000 13 H 2.878263 4.217597 0.000000 14 H 1.763108 2.564253 2.251551 0.000000 15 C 3.294222 3.959412 4.051460 4.409760 0.000000 16 C 2.785065 2.995337 4.409749 4.051486 1.346406 17 C 4.867447 4.286290 5.709728 5.709695 2.288176 18 H 5.725271 5.187559 6.713975 6.713954 2.984707 19 H 5.236282 4.274783 5.757179 5.757114 3.003149 20 O 4.543959 4.665611 4.909126 5.418161 1.404721 21 O 3.908938 3.184419 5.418185 4.909118 2.262068 22 H 3.403755 4.620443 3.695231 4.493129 1.067606 23 H 2.216965 2.626583 4.493109 3.695301 2.246448 16 17 18 19 20 16 C 0.000000 17 C 2.288176 0.000000 18 H 2.984707 1.097550 0.000000 19 H 3.003150 1.096999 1.866495 0.000000 20 O 2.262067 1.457204 2.080655 2.083008 0.000000 21 O 1.404722 1.457204 2.080655 2.083009 2.334887 22 H 2.246449 3.258419 3.878102 3.916058 2.065418 23 H 1.067605 3.258420 3.878100 3.916062 3.322783 21 22 23 21 O 0.000000 22 H 3.322784 0.000000 23 H 2.065420 2.901612 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): 1.8564126 1.0064275 0.9377330 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 376.6511949911 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417993053720E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796006 -0.000146922 0.000413068 2 6 0.000795649 0.000147255 0.000413012 3 6 0.007702238 0.001017022 0.005375146 4 6 0.002244113 0.000019213 0.001124234 5 6 0.002244410 -0.000019611 0.001123766 6 6 0.007703189 -0.001017422 0.005376035 7 1 -0.000076808 0.000015637 -0.000054165 8 1 -0.000076831 -0.000015603 -0.000054155 9 1 0.001192543 0.000141397 0.000813161 10 1 -0.000443217 -0.000062485 0.000228890 11 1 -0.000443314 0.000062534 0.000228799 12 1 0.001192634 -0.000141475 0.000813300 13 1 0.000282363 0.000009700 -0.000565966 14 1 0.000282469 -0.000009801 -0.000566144 15 6 -0.007562605 -0.000053501 -0.006402817 16 6 -0.007562651 0.000053757 -0.006403015 17 6 -0.001130469 0.000000032 0.000694426 18 1 -0.000150508 0.000000015 0.000245983 19 1 0.000097253 -0.000000021 0.000019976 20 8 -0.002975701 -0.000055010 -0.000964498 21 8 -0.002975786 0.000055267 -0.000965072 22 1 -0.000567509 0.000009193 -0.000446999 23 1 -0.000567464 -0.000009170 -0.000446966 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703189 RMS 0.002458857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114428 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60938 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650862 -0.730368 1.444852 2 6 0 0.650938 0.730467 1.444818 3 6 0 1.235405 1.414962 0.446793 4 6 0 2.146152 0.771876 -0.559296 5 6 0 2.146132 -0.772012 -0.559209 6 6 0 1.235280 -1.414967 0.446870 7 1 0 0.078489 -1.227416 2.224710 8 1 0 0.078636 1.227610 2.224667 9 1 0 1.126402 2.493583 0.350161 10 1 0 1.926279 1.148232 -1.577151 11 1 0 1.926348 -1.148476 -1.577043 12 1 0 1.126170 -2.493581 0.350281 13 1 0 3.177520 1.126192 -0.335045 14 1 0 3.177469 -1.126330 -0.334815 15 6 0 -0.785748 0.673063 -1.148957 16 6 0 -0.785778 -0.673111 -1.148924 17 6 0 -2.390026 0.000049 0.337430 18 1 0 -3.442663 0.000064 0.026506 19 1 0 -2.198017 0.000074 1.417459 20 8 0 -1.741846 1.167400 -0.246362 21 8 0 -1.741896 -1.167360 -0.246301 22 1 0 -0.271675 1.450883 -1.668893 23 1 0 -0.271743 -1.450978 -1.668825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460835 0.000000 3 C 2.437264 1.343946 0.000000 4 C 2.917060 2.500771 1.501744 0.000000 5 C 2.500765 2.917048 2.573775 1.543888 0.000000 6 C 1.343946 2.437261 2.829929 2.573779 1.501744 7 H 1.087587 2.183858 3.388452 4.002885 3.497533 8 H 2.183857 1.087587 2.129331 3.497537 4.002873 9 H 3.437783 2.129065 1.088413 2.198017 3.539903 10 H 3.779992 3.306558 2.155180 1.107257 2.184464 11 H 3.306589 3.780045 3.338342 2.184461 1.107256 12 H 2.129067 3.437781 3.911260 3.539901 2.198020 13 H 3.605393 3.115787 2.113403 1.113350 2.171910 14 H 3.115726 3.605295 3.292520 2.171910 1.113351 15 C 3.280445 2.965642 2.679905 2.992241 3.321441 16 C 2.965617 3.280500 3.315349 3.321424 2.992263 17 C 3.317663 3.317722 3.893287 4.687936 4.687938 18 H 4.393425 4.393480 4.905395 5.672188 5.672194 19 H 2.941158 2.941219 3.838293 4.834775 4.834766 20 O 3.490957 2.962502 3.066883 3.920574 4.356095 21 O 2.962474 3.491029 4.001636 4.356090 3.920583 22 H 3.912077 3.326472 2.597828 2.745569 3.466764 23 H 3.326480 3.912137 3.867938 3.466749 2.745607 6 7 8 9 10 6 C 0.000000 7 H 2.129332 0.000000 8 H 3.388451 2.455026 0.000000 9 H 3.911262 4.296265 2.492845 0.000000 10 H 3.338283 4.848936 4.227755 2.482802 0.000000 11 H 2.155183 4.227782 4.849002 4.197454 2.296708 12 H 1.088413 2.492848 4.296267 4.987164 4.197377 13 H 3.292594 4.657876 4.020634 2.558584 1.763212 14 H 2.113396 4.020580 4.657762 4.216615 2.877935 15 C 3.315282 3.967412 3.526475 3.036111 2.786437 16 C 2.679847 3.526417 3.967501 3.991446 3.294832 17 C 3.893211 3.340967 3.341087 4.310817 4.859468 18 H 4.905321 4.328663 4.328779 5.215242 5.719751 19 H 3.838218 2.709404 2.709535 4.290511 5.224537 20 O 4.001559 3.892938 3.069815 3.215813 3.902116 21 O 3.066818 3.069740 3.893058 4.688860 4.537471 22 H 3.867876 4.738781 3.915658 2.668038 2.220590 23 H 2.597803 3.915643 4.738869 4.646577 3.405231 11 12 13 14 15 11 H 0.000000 12 H 2.482775 0.000000 13 H 2.877864 4.216689 0.000000 14 H 1.763214 2.558624 2.252522 0.000000 15 C 3.294955 3.991339 4.071275 4.428063 0.000000 16 C 2.786554 3.035996 4.428049 4.071303 1.346174 17 C 4.859568 4.310683 5.719964 5.719934 2.288231 18 H 5.719860 5.215106 6.725007 6.724988 2.982254 19 H 5.224615 4.290386 5.765052 5.764990 3.005647 20 O 4.537581 4.688740 4.920338 5.428507 1.404696 21 O 3.902211 3.215677 5.428528 4.920333 2.261895 22 H 3.405350 4.646486 3.712348 4.507593 1.067524 23 H 2.220706 2.667953 4.507570 3.712417 2.246334 16 17 18 19 20 16 C 0.000000 17 C 2.288231 0.000000 18 H 2.982254 1.097597 0.000000 19 H 3.005648 1.096964 1.866519 0.000000 20 O 2.261894 1.457278 2.080844 2.083037 0.000000 21 O 1.404697 1.457278 2.080844 2.083038 2.334761 22 H 2.246335 3.258475 3.877424 3.916786 2.065275 23 H 1.067524 3.258476 3.877423 3.916789 3.322727 21 22 23 21 O 0.000000 22 H 3.322728 0.000000 23 H 2.065277 2.901861 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): 1.8504608 0.9995347 0.9327583 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 376.1699817310 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433552458509E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887032 -0.000110939 0.000430124 2 6 0.000886667 0.000111206 0.000430046 3 6 0.006897969 0.000760953 0.004764834 4 6 0.002164897 0.000013561 0.001059202 5 6 0.002165134 -0.000013904 0.001058805 6 6 0.006898749 -0.000761281 0.004765556 7 1 -0.000040041 0.000010119 -0.000037570 8 1 -0.000040078 -0.000010095 -0.000037571 9 1 0.001071434 0.000101263 0.000731591 10 1 -0.000373935 -0.000054978 0.000219638 11 1 -0.000374014 0.000055019 0.000219562 12 1 0.001071516 -0.000101328 0.000731712 13 1 0.000250511 0.000010899 -0.000490565 14 1 0.000250596 -0.000010987 -0.000490712 15 6 -0.006816679 -0.000036183 -0.005612631 16 6 -0.006816676 0.000036417 -0.005612751 17 6 -0.001033446 0.000000028 0.000661993 18 1 -0.000142729 0.000000014 0.000254032 19 1 0.000115881 -0.000000019 0.000013940 20 8 -0.002966388 -0.000053637 -0.001099186 21 8 -0.002966481 0.000053851 -0.001099677 22 1 -0.000544978 0.000006154 -0.000430199 23 1 -0.000544938 -0.000006133 -0.000430171 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898749 RMS 0.002214082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374712 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86723 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652783 -0.730528 1.445837 2 6 0 0.652859 0.730628 1.445802 3 6 0 1.249110 1.416325 0.456159 4 6 0 2.150564 0.771850 -0.557110 5 6 0 2.150544 -0.771987 -0.557023 6 6 0 1.248987 -1.416331 0.456238 7 1 0 0.077815 -1.227241 2.224055 8 1 0 0.077961 1.227435 2.224012 9 1 0 1.151545 2.496740 0.367239 10 1 0 1.917582 1.147197 -1.572676 11 1 0 1.917649 -1.147440 -1.572570 12 1 0 1.151315 -2.496739 0.367361 13 1 0 3.184339 1.126731 -0.346189 14 1 0 3.184290 -1.126871 -0.345962 15 6 0 -0.799299 0.672973 -1.160013 16 6 0 -0.799328 -0.673020 -1.159979 17 6 0 -2.392101 0.000049 0.338793 18 1 0 -3.446252 0.000064 0.032903 19 1 0 -2.194888 0.000073 1.417860 20 8 0 -1.746515 1.167336 -0.248165 21 8 0 -1.746565 -1.167295 -0.248105 22 1 0 -0.284828 1.450951 -1.679180 23 1 0 -0.284894 -1.451046 -1.679111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461156 0.000000 3 C 2.438041 1.343536 0.000000 4 C 2.917581 2.501295 1.501560 0.000000 5 C 2.501290 2.917571 2.574457 1.543837 0.000000 6 C 1.343536 2.438039 2.832656 2.574461 1.501560 7 H 1.087628 2.183941 3.389074 4.003439 3.498264 8 H 2.183941 1.087628 2.128983 3.498267 4.003429 9 H 3.439098 2.128647 1.088449 2.197204 3.540739 10 H 3.773193 3.299131 2.153012 1.107493 2.183825 11 H 3.299163 3.773248 3.337001 2.183822 1.107493 12 H 2.128648 3.439097 3.915293 3.540737 2.197206 13 H 3.615182 3.126743 2.114885 1.113157 2.172168 14 H 3.126685 3.615089 3.294870 2.172169 1.113158 15 C 3.296788 2.983682 2.713036 3.012467 3.339622 16 C 2.983657 3.296842 3.342658 3.339605 3.012489 17 C 3.321236 3.321294 3.908712 4.694051 4.694054 18 H 4.396844 4.396898 4.922536 5.680503 5.680510 19 H 2.940033 2.940094 3.846006 4.835194 4.835186 20 O 3.496879 2.969383 3.087367 3.929259 4.363878 21 O 2.969356 3.496951 4.018103 4.363873 3.929269 22 H 3.924754 3.341203 2.629418 2.766108 3.483063 23 H 3.341210 3.924814 3.890291 3.483046 2.766145 6 7 8 9 10 6 C 0.000000 7 H 2.128984 0.000000 8 H 3.389074 2.454676 0.000000 9 H 3.915295 4.297522 2.492253 0.000000 10 H 3.336943 4.841267 4.219654 2.484220 0.000000 11 H 2.153015 4.219682 4.841334 4.198788 2.294637 12 H 1.088449 2.492256 4.297524 4.993479 4.198712 13 H 3.294942 4.668814 4.033070 2.553067 1.763338 14 H 2.114878 4.033019 4.668705 4.215598 2.877632 15 C 3.342593 3.978952 3.539581 3.076429 2.788659 16 C 2.712980 3.539523 3.979040 4.023143 3.296227 17 C 3.908637 3.340799 3.340918 4.334940 4.852116 18 H 4.922464 4.327410 4.327525 5.242605 5.715288 19 H 3.845932 2.705815 2.705945 4.305318 5.212640 20 O 4.018028 3.895388 3.073106 3.247274 3.896196 21 O 3.087304 3.073033 3.895509 4.711990 4.531814 22 H 3.890232 4.747575 3.926383 2.710105 2.225807 23 H 2.629394 3.926366 4.747662 4.672892 3.407800 11 12 13 14 15 11 H 0.000000 12 H 2.484192 0.000000 13 H 2.877562 4.215671 0.000000 14 H 1.763340 2.553107 2.253603 0.000000 15 C 3.296349 4.023039 4.091158 4.446470 0.000000 16 C 2.788776 3.076317 4.446454 4.091188 1.345993 17 C 4.852215 4.334809 5.730209 5.730181 2.288288 18 H 5.715396 5.242472 6.736306 6.736291 2.980305 19 H 5.212718 4.305194 5.772115 5.772056 3.007639 20 O 4.531924 4.711872 4.931995 5.439282 1.404663 21 O 3.896290 3.247142 5.439301 4.931992 2.261743 22 H 3.407919 4.672804 3.730563 4.522988 1.067457 23 H 2.225921 2.710022 4.522963 3.730632 2.246226 16 17 18 19 20 16 C 0.000000 17 C 2.288289 0.000000 18 H 2.980305 1.097635 0.000000 19 H 3.007640 1.096941 1.866552 0.000000 20 O 2.261742 1.457346 2.081016 2.083070 0.000000 21 O 1.404664 1.457346 2.081016 2.083070 2.334631 22 H 2.246227 3.258517 3.876971 3.917274 2.065132 23 H 1.067457 3.258517 3.876970 3.917277 3.322629 21 22 23 21 O 0.000000 22 H 3.322630 0.000000 23 H 2.065134 2.901998 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): 1.8447591 0.9924866 0.9276502 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 375.6842592062 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447534054665E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000977274 -0.000084523 0.000449087 2 6 0.000976916 0.000084730 0.000448991 3 6 0.006150096 0.000560869 0.004201695 4 6 0.002076343 0.000010499 0.001001158 5 6 0.002076529 -0.000010793 0.001000829 6 6 0.006150730 -0.000561141 0.004202280 7 1 -0.000009076 0.000006453 -0.000022943 8 1 -0.000009119 -0.000006436 -0.000022954 9 1 0.000951775 0.000068278 0.000650269 10 1 -0.000308793 -0.000047861 0.000208504 11 1 -0.000308856 0.000047896 0.000208442 12 1 0.000951848 -0.000068331 0.000650371 13 1 0.000222561 0.000010858 -0.000418848 14 1 0.000222629 -0.000010931 -0.000418966 15 6 -0.006129892 -0.000024325 -0.004907784 16 6 -0.006129858 0.000024536 -0.004907848 17 6 -0.000941139 0.000000026 0.000629826 18 1 -0.000134069 0.000000014 0.000259683 19 1 0.000131374 -0.000000017 0.000007711 20 8 -0.002942370 -0.000047945 -0.001203544 21 8 -0.002942454 0.000048126 -0.001203953 22 1 -0.000516241 0.000003997 -0.000406013 23 1 -0.000516208 -0.000003978 -0.000405992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150730 RMS 0.001991812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003607047 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12508 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655131 -0.730652 1.446981 2 6 0 0.655206 0.730751 1.446946 3 6 0 1.262709 1.417433 0.465341 4 6 0 2.155273 0.771818 -0.554800 5 6 0 2.155254 -0.771956 -0.554714 6 6 0 1.262587 -1.417440 0.465421 7 1 0 0.077867 -1.227123 2.223698 8 1 0 0.078012 1.227317 2.223654 9 1 0 1.176327 2.499437 0.384062 10 1 0 1.909626 1.146220 -1.567973 11 1 0 1.909692 -1.146462 -1.567869 12 1 0 1.176098 -2.499438 0.384187 13 1 0 3.191167 1.127302 -0.356708 14 1 0 3.191120 -1.127444 -0.356483 15 6 0 -0.812874 0.672903 -1.170788 16 6 0 -0.812903 -0.672949 -1.170754 17 6 0 -2.394206 0.000049 0.340236 18 1 0 -3.450052 0.000064 0.040147 19 1 0 -2.191008 0.000073 1.418182 20 8 0 -1.751665 1.167275 -0.250335 21 8 0 -1.751715 -1.167235 -0.250275 22 1 0 -0.298636 1.450979 -1.689925 23 1 0 -0.298702 -1.451073 -1.689856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461403 0.000000 3 C 2.438654 1.343183 0.000000 4 C 2.918042 2.501775 1.501392 0.000000 5 C 2.501771 2.918033 2.574990 1.543774 0.000000 6 C 1.343183 2.438653 2.834873 2.574993 1.501392 7 H 1.087661 2.184018 3.389593 4.003927 3.498898 8 H 2.184017 1.087661 2.128689 3.498901 4.003918 9 H 3.440192 2.128272 1.088486 2.196467 3.541414 10 H 3.766478 3.291796 2.150913 1.107718 2.183215 11 H 3.291829 3.766533 3.335579 2.183213 1.107717 12 H 2.128273 3.440191 3.918670 3.541412 2.196469 13 H 3.624467 3.137120 2.116339 1.112962 2.172442 14 H 3.137064 3.624377 3.297055 2.172443 1.112963 15 C 3.313264 3.001855 2.745777 3.033006 3.358117 16 C 3.001831 3.313318 3.369670 3.358099 3.033029 17 C 3.325246 3.325303 3.923984 4.700476 4.700480 18 H 4.400643 4.400697 4.939620 5.689397 5.689405 19 H 2.938587 2.938647 3.852917 4.835122 4.835115 20 O 3.503665 2.977304 3.108250 3.938686 4.372331 21 O 2.977279 3.503738 4.034770 4.372324 3.938697 22 H 3.938193 3.356859 2.661597 2.787730 3.500246 23 H 3.356866 3.938251 3.912953 3.500227 2.787767 6 7 8 9 10 6 C 0.000000 7 H 2.128689 0.000000 8 H 3.389593 2.454440 0.000000 9 H 3.918671 4.298619 2.491724 0.000000 10 H 3.335521 4.833722 4.211630 2.485833 0.000000 11 H 2.150916 4.211658 4.833790 4.200052 2.292682 12 H 1.088486 2.491726 4.298621 4.998876 4.199978 13 H 3.297124 4.679150 4.044751 2.547759 1.763482 14 H 2.116333 4.044702 4.679044 4.214507 2.877410 15 C 3.369607 3.990746 3.552927 3.116201 2.791737 16 C 2.745723 3.552870 3.990834 4.054445 3.298382 17 C 3.923911 3.341336 3.341453 4.358620 4.845404 18 H 4.939549 4.326673 4.326787 5.269585 5.711907 19 H 3.852844 2.702343 2.702473 4.319163 5.200574 20 O 4.034696 3.898867 3.077652 3.278757 3.891229 21 O 3.108189 3.077580 3.898988 4.735008 4.527010 22 H 3.912896 4.757145 3.938019 2.752491 2.232526 23 H 2.661573 3.938002 4.757231 4.699295 3.411378 11 12 13 14 15 11 H 0.000000 12 H 2.485805 0.000000 13 H 2.877341 4.214578 0.000000 14 H 1.763484 2.547798 2.254746 0.000000 15 C 3.298504 4.054344 4.111150 4.465010 0.000000 16 C 2.791852 3.116092 4.464992 4.111181 1.345852 17 C 4.845502 4.358491 5.740454 5.740429 2.288348 18 H 5.712013 5.269454 6.747885 6.747871 2.978890 19 H 5.200652 4.319040 5.778294 5.778238 3.009106 20 O 4.527119 4.734892 4.944138 5.450516 1.404623 21 O 3.891322 3.278628 5.450533 4.944136 2.261608 22 H 3.411497 4.699210 3.749795 4.539244 1.067402 23 H 2.232638 2.752410 4.539216 3.749863 2.246125 16 17 18 19 20 16 C 0.000000 17 C 2.288348 0.000000 18 H 2.978890 1.097664 0.000000 19 H 3.009106 1.096931 1.866594 0.000000 20 O 2.261608 1.457412 2.081173 2.083106 0.000000 21 O 1.404624 1.457412 2.081173 2.083107 2.334510 22 H 2.246125 3.258552 3.876819 3.917464 2.064994 23 H 1.067401 3.258553 3.876818 3.917467 3.322509 21 22 23 21 O 0.000000 22 H 3.322510 0.000000 23 H 2.064995 2.902051 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): 1.8392915 0.9852835 0.9223990 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 375.1935135598 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460070746581E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062036 -0.000064921 0.000470227 2 6 0.001061706 0.000065074 0.000470121 3 6 0.005458187 0.000407357 0.003684453 4 6 0.001982393 0.000009034 0.000949301 5 6 0.001982541 -0.000009279 0.000949033 6 6 0.005458708 -0.000407584 0.003684931 7 1 0.000017070 0.000004135 -0.000009821 8 1 0.000017024 -0.000004124 -0.000009837 9 1 0.000836482 0.000042304 0.000571191 10 1 -0.000248586 -0.000041310 0.000195760 11 1 -0.000248637 0.000041339 0.000195708 12 1 0.000836544 -0.000042349 0.000571277 13 1 0.000198423 0.000010133 -0.000351746 14 1 0.000198478 -0.000010195 -0.000351841 15 6 -0.005501918 -0.000016242 -0.004283989 16 6 -0.005501875 0.000016434 -0.004284020 17 6 -0.000854919 0.000000027 0.000597029 18 1 -0.000124566 0.000000011 0.000262637 19 1 0.000143366 -0.000000013 0.000001230 20 8 -0.002902631 -0.000040419 -0.001278390 21 8 -0.002902704 0.000040571 -0.001278735 22 1 -0.000483577 0.000002438 -0.000377269 23 1 -0.000483546 -0.000002421 -0.000377250 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501918 RMS 0.001791065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792878 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38292 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657964 -0.730746 1.448314 2 6 0 0.658038 0.730846 1.448279 3 6 0 1.276160 1.418322 0.474306 4 6 0 2.160289 0.771784 -0.552351 5 6 0 2.160270 -0.771922 -0.552265 6 6 0 1.276040 -1.418329 0.474386 7 1 0 0.078683 -1.227043 2.223675 8 1 0 0.078826 1.227238 2.223631 9 1 0 1.200539 2.501698 0.400468 10 1 0 1.902530 1.145303 -1.563069 11 1 0 1.902595 -1.145545 -1.562966 12 1 0 1.200312 -2.501701 0.400595 13 1 0 3.198026 1.127886 -0.366478 14 1 0 3.197981 -1.128030 -0.366256 15 6 0 -0.826474 0.672848 -1.181291 16 6 0 -0.826503 -0.672894 -1.181257 17 6 0 -2.396339 0.000049 0.341760 18 1 0 -3.454058 0.000065 0.048270 19 1 0 -2.186347 0.000073 1.418406 20 8 0 -1.757320 1.167223 -0.252879 21 8 0 -1.757370 -1.167182 -0.252820 22 1 0 -0.313004 1.450976 -1.701013 23 1 0 -0.313068 -1.451070 -1.700943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439129 1.342878 0.000000 4 C 2.918431 2.502190 1.501239 0.000000 5 C 2.502186 2.918423 2.575397 1.543706 0.000000 6 C 1.342878 2.439128 2.836650 2.575399 1.501239 7 H 1.087686 2.184083 3.390015 4.004337 3.499426 8 H 2.184082 1.087687 2.128441 3.499429 4.004329 9 H 3.441085 2.127941 1.088520 2.195812 3.541945 10 H 3.759911 3.284624 2.148901 1.107929 2.182638 11 H 3.284657 3.759968 3.334113 2.182636 1.107929 12 H 2.127942 3.441084 3.921449 3.541944 2.195813 13 H 3.633166 3.146827 2.117743 1.112769 2.172723 14 H 3.146774 3.633080 3.299068 2.172724 1.112770 15 C 3.329933 3.020228 2.778093 3.053868 3.376932 16 C 3.020204 3.329986 3.396360 3.376913 3.053891 17 C 3.329758 3.329815 3.939076 4.707215 4.707219 18 H 4.404876 4.404929 4.956604 5.698877 5.698885 19 H 2.936851 2.936911 3.858978 4.834529 4.834522 20 O 3.511401 2.986355 3.129513 3.948888 4.381487 21 O 2.986331 3.511473 4.051648 4.381480 3.948899 22 H 3.952335 3.373359 2.694164 2.810321 3.518236 23 H 3.373365 3.952392 3.935831 3.518215 2.810356 6 7 8 9 10 6 C 0.000000 7 H 2.128441 0.000000 8 H 3.390014 2.454281 0.000000 9 H 3.921451 4.299553 2.491267 0.000000 10 H 3.334055 4.826373 4.203773 2.487585 0.000000 11 H 2.148904 4.203802 4.826442 4.201230 2.290848 12 H 1.088520 2.491269 4.299555 5.003399 4.201158 13 H 3.299135 4.688804 4.055606 2.542739 1.763644 14 H 2.117737 4.055560 4.688702 4.213380 2.877255 15 C 3.396299 4.002835 3.566568 3.155223 2.795788 16 C 2.778041 3.566512 4.002922 4.085191 3.301400 17 C 3.939004 3.342618 3.342734 4.381692 4.839449 18 H 4.956535 4.326482 4.326595 5.295988 5.709731 19 H 3.858906 2.699006 2.699135 4.331896 5.188417 20 O 4.051575 3.903426 3.083527 3.310078 3.887362 21 O 3.129454 3.083457 3.903546 4.757803 4.523186 22 H 3.935776 4.767429 3.950496 2.794825 2.240771 23 H 2.694141 3.950479 4.767515 4.725601 3.415998 11 12 13 14 15 11 H 0.000000 12 H 2.487556 0.000000 13 H 2.877188 4.213450 0.000000 14 H 1.763646 2.542777 2.255916 0.000000 15 C 3.301522 4.085093 4.131292 4.483713 0.000000 16 C 2.795903 3.155118 4.483693 4.131325 1.345742 17 C 4.839546 4.381565 5.750699 5.750676 2.288410 18 H 5.709837 5.295859 6.759750 6.759738 2.978029 19 H 5.188494 4.331774 5.783532 5.783479 3.010035 20 O 4.523295 4.757690 4.956803 5.462238 1.404574 21 O 3.887454 3.309951 5.462253 4.956804 2.261490 22 H 3.416117 4.725520 3.769973 4.556299 1.067355 23 H 2.240881 2.794747 4.556269 3.770041 2.246030 16 17 18 19 20 16 C 0.000000 17 C 2.288411 0.000000 18 H 2.978030 1.097682 0.000000 19 H 3.010035 1.096934 1.866645 0.000000 20 O 2.261490 1.457476 2.081315 2.083147 0.000000 21 O 1.404575 1.457476 2.081315 2.083147 2.334405 22 H 2.246030 3.258589 3.877030 3.917310 2.064862 23 H 1.067355 3.258589 3.877030 3.917312 3.322380 21 22 23 21 O 0.000000 22 H 3.322380 0.000000 23 H 2.064864 2.902046 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): 1.8340413 0.9779274 0.9169980 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 374.6972786264 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000247 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471294428239E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001137127 -0.000050105 0.000493245 2 6 0.001136829 0.000050213 0.000493134 3 6 0.004821939 0.000291576 0.003212121 4 6 0.001885739 0.000008380 0.000902088 5 6 0.001885855 -0.000008583 0.000901873 6 6 0.004822367 -0.000291768 0.003212513 7 1 0.000039044 0.000002742 0.000002052 8 1 0.000038998 -0.000002735 0.000002031 9 1 0.000727644 0.000022838 0.000495870 10 1 -0.000193851 -0.000035366 0.000181695 11 1 -0.000193892 0.000035390 0.000181654 12 1 0.000727700 -0.000022874 0.000495942 13 1 0.000177880 0.000009085 -0.000289963 14 1 0.000177924 -0.000009136 -0.000290039 15 6 -0.004931272 -0.000010785 -0.003735680 16 6 -0.004931226 0.000010959 -0.003735707 17 6 -0.000775806 0.000000020 0.000562620 18 1 -0.000114291 0.000000012 0.000262662 19 1 0.000151636 -0.000000013 -0.000005538 20 8 -0.002846427 -0.000032758 -0.001325051 21 8 -0.002846482 0.000032892 -0.001325319 22 1 -0.000448731 0.000001295 -0.000346109 23 1 -0.000448705 -0.000001279 -0.000346094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931272 RMS 0.001610615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915872 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64076 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661335 -0.730816 1.449867 2 6 0 0.661408 0.730917 1.449831 3 6 0 1.289417 1.419024 0.483015 4 6 0 2.165618 0.771749 -0.549749 5 6 0 2.165599 -0.771888 -0.549664 6 6 0 1.289298 -1.419031 0.483097 7 1 0 0.080306 -1.226986 2.224028 8 1 0 0.080447 1.227181 2.223983 9 1 0 1.223980 2.503555 0.416298 10 1 0 1.896410 1.144447 -1.557998 11 1 0 1.896474 -1.144688 -1.557897 12 1 0 1.223755 -2.503559 0.416428 13 1 0 3.204937 1.128469 -0.375385 14 1 0 3.204894 -1.128615 -0.375165 15 6 0 -0.840093 0.672805 -1.191531 16 6 0 -0.840122 -0.672851 -1.191497 17 6 0 -2.398504 0.000049 0.343359 18 1 0 -3.458259 0.000065 0.057280 19 1 0 -2.180901 0.000072 1.418510 20 8 0 -1.763497 1.167180 -0.255800 21 8 0 -1.763547 -1.167139 -0.255741 22 1 0 -0.327834 1.450953 -1.712336 23 1 0 -0.327898 -1.451046 -1.712265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461733 0.000000 3 C 2.439488 1.342617 0.000000 4 C 2.918739 2.502526 1.501097 0.000000 5 C 2.502523 2.918732 2.575697 1.543638 0.000000 6 C 1.342617 2.439487 2.838055 2.575699 1.501097 7 H 1.087706 2.184135 3.390346 4.004661 3.499847 8 H 2.184134 1.087706 2.128235 3.499849 4.004654 9 H 3.441801 2.127657 1.088550 2.195240 3.542352 10 H 3.753569 3.277694 2.146990 1.108126 2.182096 11 H 3.277728 3.753626 3.332635 2.182094 1.108126 12 H 2.127658 3.441800 3.923697 3.542351 2.195242 13 H 3.641208 3.155789 2.119077 1.112580 2.173005 14 H 3.155737 3.641125 3.300907 2.173006 1.112581 15 C 3.346852 3.038861 2.809939 3.075057 3.396074 16 C 3.038838 3.346905 3.422699 3.396055 3.075080 17 C 3.334837 3.334892 3.953954 4.714273 4.714277 18 H 4.409596 4.409648 4.973441 5.708938 5.708947 19 H 2.934874 2.934933 3.864153 4.833400 4.833394 20 O 3.520156 2.996609 3.151120 3.959888 4.391371 21 O 2.996586 3.520227 4.068733 4.391363 3.959900 22 H 3.967127 3.390627 2.726919 2.833766 3.536953 23 H 3.390633 3.967183 3.958821 3.536932 2.833801 6 7 8 9 10 6 C 0.000000 7 H 2.128235 0.000000 8 H 3.390346 2.454168 0.000000 9 H 3.923699 4.300328 2.490888 0.000000 10 H 3.332578 4.819300 4.196183 2.489414 0.000000 11 H 2.146994 4.196212 4.819371 4.202305 2.289135 12 H 1.088550 2.490889 4.300329 5.007114 4.202234 13 H 3.300972 4.697705 4.065574 2.538073 1.763823 14 H 2.119071 4.065529 4.697607 4.212255 2.877157 15 C 3.422640 4.015269 3.580568 3.193299 2.800928 16 C 2.809889 3.580512 4.015355 4.115225 3.305375 17 C 3.953883 3.344702 3.344817 4.404004 4.834365 18 H 4.973373 4.326880 4.326992 5.321627 5.708871 19 H 3.864082 2.695847 2.695975 4.343394 5.176260 20 O 4.068662 3.909116 3.090801 3.341052 3.884734 21 O 3.151062 3.090733 3.909235 4.780267 4.520464 22 H 3.958768 4.778378 3.963758 2.836755 2.250562 23 H 2.726896 3.963740 4.778462 4.751629 3.421685 11 12 13 14 15 11 H 0.000000 12 H 2.489385 0.000000 13 H 2.877091 4.212324 0.000000 14 H 1.763824 2.538110 2.257083 0.000000 15 C 3.305496 4.115129 4.151625 4.502609 0.000000 16 C 2.801042 3.193197 4.502587 4.151659 1.345656 17 C 4.834462 4.403879 5.760943 5.760922 2.288477 18 H 5.708976 5.321501 6.771903 6.771892 2.977733 19 H 5.176336 4.343273 5.787796 5.787745 3.010423 20 O 4.520572 4.780156 4.970023 5.474470 1.404519 21 O 3.884825 3.340929 5.474483 4.970025 2.261386 22 H 3.421805 4.751550 3.791029 4.574097 1.067315 23 H 2.250669 2.836678 4.574064 3.791097 2.245941 16 17 18 19 20 16 C 0.000000 17 C 2.288478 0.000000 18 H 2.977734 1.097690 0.000000 19 H 3.010424 1.096951 1.866706 0.000000 20 O 2.261386 1.457539 2.081440 2.083190 0.000000 21 O 1.404519 1.457539 2.081440 2.083191 2.334319 22 H 2.245942 3.258631 3.877650 3.916773 2.064740 23 H 1.067315 3.258631 3.877650 3.916774 3.322250 21 22 23 21 O 0.000000 22 H 3.322250 0.000000 23 H 2.064741 2.901999 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): 1.8289915 0.9704236 0.9114443 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 374.1952334742 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481333588529E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199089 -0.000038612 0.000517233 2 6 0.001198827 0.000038683 0.000517124 3 6 0.004241054 0.000205648 0.002783890 4 6 0.001788044 0.000007962 0.000857711 5 6 0.001788138 -0.000008131 0.000857544 6 6 0.004241411 -0.000205810 0.002784214 7 1 0.000057241 0.000001952 0.000012752 8 1 0.000057197 -0.000001949 0.000012731 9 1 0.000626760 0.000009136 0.000425464 10 1 -0.000144960 -0.000030004 0.000166671 11 1 -0.000144994 0.000030023 0.000166637 12 1 0.000626809 -0.000009164 0.000425525 13 1 0.000160605 0.000007944 -0.000234010 14 1 0.000160640 -0.000007985 -0.000234072 15 6 -0.004415546 -0.000007137 -0.003256503 16 6 -0.004415504 0.000007294 -0.003256520 17 6 -0.000704489 0.000000020 0.000525743 18 1 -0.000103364 0.000000010 0.000259590 19 1 0.000156068 -0.000000010 -0.000012572 20 8 -0.002773446 -0.000025999 -0.001345298 21 8 -0.002773481 0.000026117 -0.001345510 22 1 -0.000413060 0.000000445 -0.000314178 23 1 -0.000413037 -0.000000430 -0.000314165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415546 RMS 0.001449038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965855 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89859 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665286 -0.730868 1.451672 2 6 0 0.665359 0.730969 1.451636 3 6 0 1.302427 1.419569 0.491431 4 6 0 2.171264 0.771716 -0.546984 5 6 0 2.171245 -0.771855 -0.546900 6 6 0 1.302309 -1.419577 0.491513 7 1 0 0.082773 -1.226942 2.224800 8 1 0 0.082913 1.227137 2.224754 9 1 0 1.246466 2.505047 0.431404 10 1 0 1.891368 1.143652 -1.552802 11 1 0 1.891430 -1.143892 -1.552702 12 1 0 1.246242 -2.505052 0.431536 13 1 0 3.211922 1.129037 -0.383323 14 1 0 3.211880 -1.129185 -0.383105 15 6 0 -0.853726 0.672772 -1.201515 16 6 0 -0.853755 -0.672817 -1.201482 17 6 0 -2.400702 0.000050 0.345020 18 1 0 -3.462636 0.000065 0.067151 19 1 0 -2.174693 0.000072 1.418467 20 8 0 -1.770200 1.167148 -0.259088 21 8 0 -1.770251 -1.167107 -0.259030 22 1 0 -0.343032 1.450915 -1.723792 23 1 0 -0.343095 -1.451008 -1.723721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461837 0.000000 3 C 2.439753 1.342394 0.000000 4 C 2.918965 2.502778 1.500965 0.000000 5 C 2.502775 2.918959 2.575911 1.543572 0.000000 6 C 1.342394 2.439752 2.839146 2.575913 1.500965 7 H 1.087721 2.184171 3.390597 4.004899 3.500163 8 H 2.184170 1.087721 2.128064 3.500165 4.004893 9 H 3.442364 2.127420 1.088576 2.194751 3.542653 10 H 3.747528 3.271093 2.145196 1.108308 2.181590 11 H 3.271128 3.747586 3.331176 2.181588 1.108307 12 H 2.127420 3.442363 3.925481 3.542651 2.194753 13 H 3.648535 3.163940 2.120323 1.112399 2.173283 14 H 3.163890 3.648454 3.302570 2.173284 1.112400 15 C 3.364076 3.057812 2.841262 3.096573 3.415541 16 C 3.057790 3.364127 3.448645 3.415520 3.096597 17 C 3.340540 3.340595 3.968582 4.721654 4.721659 18 H 4.414851 4.414902 4.990074 5.719566 5.719575 19 H 2.932722 2.932781 3.868428 4.831747 4.831741 20 O 3.529980 3.008118 3.173017 3.971699 4.401995 21 O 3.008097 3.530051 4.086005 4.401987 3.971711 22 H 3.982519 3.408595 2.759661 2.857949 3.556315 23 H 3.408600 3.982574 3.981815 3.556292 2.857982 6 7 8 9 10 6 C 0.000000 7 H 2.128064 0.000000 8 H 3.390597 2.454079 0.000000 9 H 3.925482 4.300953 2.490586 0.000000 10 H 3.331119 4.812588 4.188963 2.491258 0.000000 11 H 2.145200 4.188992 4.812659 4.203262 2.287544 12 H 1.088576 2.490587 4.300954 5.010100 4.203192 13 H 3.302634 4.705795 4.074603 2.533812 1.764017 14 H 2.120318 4.074559 4.705700 4.211166 2.877104 15 C 3.448588 4.028099 3.594988 3.230242 2.807253 16 C 2.841214 3.594933 4.028184 4.144401 3.310390 17 C 3.968513 3.347646 3.347759 4.425417 4.830261 18 H 4.990007 4.327924 4.328034 5.346331 5.709413 19 H 3.868358 2.692934 2.693060 4.353565 5.164210 20 O 4.085935 3.915977 3.099533 3.371502 3.883469 21 O 3.172961 3.099466 3.916095 4.802290 4.518949 22 H 3.981765 4.789949 3.977754 2.877945 2.261900 23 H 2.759639 3.977737 4.790032 4.777200 3.428454 11 12 13 14 15 11 H 0.000000 12 H 2.491229 0.000000 13 H 2.877039 4.211235 0.000000 14 H 1.764019 2.533848 2.258222 0.000000 15 C 3.310511 4.144308 4.172183 4.521725 0.000000 16 C 2.807366 3.230142 4.521702 4.172217 1.345589 17 C 4.830357 4.425294 5.771191 5.771171 2.288550 18 H 5.709517 5.346207 6.784337 6.784328 2.977996 19 H 5.164287 4.353445 5.791082 5.791032 3.010280 20 O 4.519057 4.802181 4.983816 5.487226 1.404458 21 O 3.883559 3.371381 5.487237 4.983820 2.261294 22 H 3.428574 4.777124 3.812894 4.592577 1.067281 23 H 2.262006 2.877870 4.592542 3.812961 2.245859 16 17 18 19 20 16 C 0.000000 17 C 2.288551 0.000000 18 H 2.977996 1.097686 0.000000 19 H 3.010281 1.096982 1.866776 0.000000 20 O 2.261294 1.457600 2.081551 2.083236 0.000000 21 O 1.404458 1.457600 2.081551 2.083237 2.334255 22 H 2.245859 3.258681 3.878708 3.915830 2.064628 23 H 1.067281 3.258682 3.878708 3.915831 3.322126 21 22 23 21 O 0.000000 22 H 3.322126 0.000000 23 H 2.064629 2.901923 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): 1.8241257 0.9627816 0.9057397 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 373.6872861312 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490311215878E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001245330 -0.000029428 0.000540698 2 6 0.001245092 0.000029468 0.000540586 3 6 0.003715076 0.000142876 0.002399038 4 6 0.001690235 0.000007431 0.000814558 5 6 0.001690308 -0.000007572 0.000814428 6 6 0.003715368 -0.000143014 0.002399301 7 1 0.000071927 0.000001524 0.000022242 8 1 0.000071887 -0.000001523 0.000022220 9 1 0.000534851 0.000000297 0.000360856 10 1 -0.000102156 -0.000025179 0.000151055 11 1 -0.000102181 0.000025194 0.000151028 12 1 0.000534895 -0.000000320 0.000360907 13 1 0.000146163 0.000006841 -0.000184272 14 1 0.000146191 -0.000006875 -0.000184320 15 6 -0.003951591 -0.000004748 -0.002839706 16 6 -0.003951550 0.000004890 -0.002839715 17 6 -0.000641411 0.000000019 0.000485784 18 1 -0.000091988 0.000000009 0.000253365 19 1 0.000156691 -0.000000009 -0.000019765 20 8 -0.002683945 -0.000020659 -0.001341353 21 8 -0.002683961 0.000020763 -0.001341515 22 1 -0.000377625 -0.000000190 -0.000282715 23 1 -0.000377604 0.000000204 -0.000282704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951591 RMS 0.001304753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003944018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15642 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669848 -0.730906 1.453758 2 6 0 0.669919 0.731007 1.453722 3 6 0 1.315141 1.419986 0.499517 4 6 0 2.177224 0.771685 -0.544057 5 6 0 2.177206 -0.771825 -0.543973 6 6 0 1.315024 -1.419994 0.499600 7 1 0 0.086113 -1.226901 2.226030 8 1 0 0.086251 1.227096 2.225983 9 1 0 1.267834 2.506220 0.445652 10 1 0 1.887485 1.142917 -1.547526 11 1 0 1.887546 -1.143157 -1.547427 12 1 0 1.267613 -2.506226 0.445786 13 1 0 3.218999 1.129581 -0.390209 14 1 0 3.218959 -1.129730 -0.389993 15 6 0 -0.867361 0.672746 -1.211253 16 6 0 -0.867390 -0.672790 -1.211219 17 6 0 -2.402943 0.000050 0.346722 18 1 0 -3.467169 0.000066 0.077821 19 1 0 -2.167783 0.000072 1.418247 20 8 0 -1.777421 1.167126 -0.262728 21 8 0 -1.777471 -1.167084 -0.262670 22 1 0 -0.358503 1.450868 -1.735291 23 1 0 -0.358565 -1.450960 -1.735220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439942 1.342204 0.000000 4 C 2.919114 2.502947 1.500842 0.000000 5 C 2.502944 2.919109 2.576055 1.543510 0.000000 6 C 1.342204 2.439941 2.839980 2.576057 1.500842 7 H 1.087732 2.184191 3.390777 4.005056 3.500383 8 H 2.184191 1.087732 2.127925 3.500385 4.005051 9 H 3.442797 2.127226 1.088597 2.194339 3.542865 10 H 3.741866 3.264908 2.143532 1.108473 2.181123 11 H 3.264943 3.741925 3.329764 2.181121 1.108473 12 H 2.127226 3.442797 3.926867 3.542864 2.194340 13 H 3.655106 3.171238 2.121467 1.112229 2.173551 14 H 3.171190 3.655028 3.304058 2.173552 1.112230 15 C 3.381646 3.077127 2.872006 3.118403 3.435322 16 C 3.077105 3.381697 3.474157 3.435300 3.118427 17 C 3.346919 3.346973 3.982928 4.729360 4.729365 18 H 4.420681 4.420732 5.006445 5.730733 5.730742 19 H 2.930484 2.930542 3.871819 4.829607 4.829602 20 O 3.540899 3.020905 3.195136 3.984311 4.413354 21 O 3.020885 3.540970 4.103427 4.413346 3.984323 22 H 3.998459 3.427193 2.792204 2.882749 3.576230 23 H 3.427198 3.998513 4.004706 3.576206 2.882781 6 7 8 9 10 6 C 0.000000 7 H 2.127925 0.000000 8 H 3.390777 2.453997 0.000000 9 H 3.926868 4.301442 2.490357 0.000000 10 H 3.329708 4.806319 4.182213 2.493054 0.000000 11 H 2.143535 4.182243 4.806391 4.204088 2.286075 12 H 1.088597 2.490358 4.301443 5.012446 4.204020 13 H 3.304121 4.713034 4.082657 2.529989 1.764226 14 H 2.121462 4.082615 4.712942 4.210145 2.877087 15 C 3.474102 4.041371 3.609885 3.265887 2.814839 16 C 2.871959 3.609832 4.041455 4.172590 3.316509 17 C 3.982860 3.351508 3.351619 4.445817 4.827224 18 H 5.006379 4.329672 4.329780 5.369950 5.711407 19 H 3.871749 2.690356 2.690482 4.362360 5.152388 20 O 4.103358 3.924033 3.109751 3.401258 3.883661 21 O 3.195081 3.109686 3.924150 4.823771 4.518724 22 H 4.004658 4.802103 3.992440 2.918091 2.274764 23 H 2.792182 3.992423 4.802184 4.802150 3.436302 11 12 13 14 15 11 H 0.000000 12 H 2.493025 0.000000 13 H 2.877023 4.210213 0.000000 14 H 1.764227 2.530024 2.259311 0.000000 15 C 3.316629 4.172499 4.192989 4.541079 0.000000 16 C 2.814951 3.265790 4.541054 4.193024 1.345536 17 C 4.827320 4.445696 5.781449 5.781430 2.288628 18 H 5.711511 5.369828 6.797036 6.797028 2.978793 19 H 5.152464 4.362241 5.793421 5.793373 3.009627 20 O 4.518832 4.823664 4.998187 5.500505 1.404393 21 O 3.883751 3.401139 5.500514 4.998192 2.261213 22 H 3.436422 4.802077 3.835492 4.611675 1.067252 23 H 2.274868 2.918017 4.611639 3.835558 2.245783 16 17 18 19 20 16 C 0.000000 17 C 2.288628 0.000000 18 H 2.978793 1.097672 0.000000 19 H 3.009627 1.097026 1.866855 0.000000 20 O 2.261213 1.457660 2.081646 2.083284 0.000000 21 O 1.404393 1.457661 2.081646 2.083285 2.334209 22 H 2.245783 3.258740 3.880206 3.914474 2.064529 23 H 1.067252 3.258741 3.880207 3.914475 3.322011 21 22 23 21 O 0.000000 22 H 3.322011 0.000000 23 H 2.064530 2.901828 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): 1.8194288 0.9550154 0.8998911 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 373.1736270311 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498342901977E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274210 -0.000021924 0.000561705 2 6 0.001274011 0.000021940 0.000561605 3 6 0.003243194 0.000097756 0.002056715 4 6 0.001592672 0.000006660 0.000771351 5 6 0.001592735 -0.000006777 0.000771255 6 6 0.003243443 -0.000097874 0.002056934 7 1 0.000083306 0.000001294 0.000030416 8 1 0.000083272 -0.000001294 0.000030396 9 1 0.000452554 -0.000004670 0.000302674 10 1 -0.000065544 -0.000020866 0.000135303 11 1 -0.000065562 0.000020876 0.000135284 12 1 0.000452591 0.000004653 0.000302715 13 1 0.000134047 0.000005842 -0.000140978 14 1 0.000134070 -0.000005868 -0.000141014 15 6 -0.003535744 -0.000003212 -0.002478434 16 6 -0.003535704 0.000003342 -0.002478438 17 6 -0.000586737 0.000000017 0.000442521 18 1 -0.000080445 0.000000008 0.000244048 19 1 0.000153677 -0.000000008 -0.000026923 20 8 -0.002578790 -0.000016888 -0.001315881 21 8 -0.002578788 0.000016982 -0.001316003 22 1 -0.000343242 -0.000000659 -0.000252628 23 1 -0.000343225 0.000000671 -0.000252622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535744 RMS 0.001176071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003873025 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41425 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675032 -0.730932 1.456148 2 6 0 0.675102 0.731033 1.456112 3 6 0 1.327515 1.420297 0.507244 4 6 0 2.183490 0.771657 -0.540970 5 6 0 2.183471 -0.771797 -0.540886 6 6 0 1.327398 -1.420306 0.507329 7 1 0 0.090334 -1.226859 2.227747 8 1 0 0.090470 1.227054 2.227700 9 1 0 1.287962 2.507120 0.458939 10 1 0 1.884811 1.142245 -1.542220 11 1 0 1.884871 -1.142484 -1.542122 12 1 0 1.287742 -2.507128 0.459075 13 1 0 3.226184 1.130092 -0.395992 14 1 0 3.226145 -1.130242 -0.395777 15 6 0 -0.880985 0.672725 -1.220750 16 6 0 -0.881014 -0.672769 -1.220716 17 6 0 -2.405238 0.000050 0.348437 18 1 0 -3.471830 0.000066 0.089187 19 1 0 -2.160262 0.000071 1.417819 20 8 0 -1.785133 1.167111 -0.266690 21 8 0 -1.785184 -1.167069 -0.266633 22 1 0 -0.374158 1.450814 -1.746752 23 1 0 -0.374219 -1.450905 -1.746681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440070 1.342042 0.000000 4 C 2.919195 2.503042 1.500726 0.000000 5 C 2.503040 2.919191 2.576144 1.543455 0.000000 6 C 1.342042 2.440069 2.840603 2.576145 1.500726 7 H 1.087741 2.184197 3.390897 4.005142 3.500520 8 H 2.184196 1.087741 2.127814 3.500522 4.005138 9 H 3.443123 2.127073 1.088615 2.193996 3.543005 10 H 3.736652 3.259215 2.142007 1.108623 2.180693 11 H 3.259250 3.736711 3.328423 2.180692 1.108622 12 H 2.127073 3.443122 3.927922 3.543005 2.193997 13 H 3.660903 3.177665 2.122498 1.112073 2.173805 14 H 3.177618 3.660827 3.305374 2.173806 1.112073 15 C 3.399592 3.096836 2.902120 3.140525 3.455395 16 C 3.096815 3.399642 3.499196 3.455373 3.140548 17 C 3.354015 3.354069 3.996970 4.737388 4.737394 18 H 4.427121 4.427171 5.022503 5.742394 5.742403 19 H 2.928263 2.928321 3.874375 4.827047 4.827042 20 O 3.552908 3.034958 3.217399 3.997697 4.425423 21 O 3.034938 3.552978 4.120952 4.425414 3.997709 22 H 4.014895 3.446356 2.824379 2.908045 3.596607 23 H 3.446361 4.014948 4.027391 3.596581 2.908076 6 7 8 9 10 6 C 0.000000 7 H 2.127814 0.000000 8 H 3.390897 2.453913 0.000000 9 H 3.927922 4.301813 2.490196 0.000000 10 H 3.328366 4.800568 4.176020 2.494744 0.000000 11 H 2.142010 4.176051 4.800640 4.204778 2.284729 12 H 1.088615 2.490196 4.301814 5.014248 4.204710 13 H 3.305436 4.719405 4.089726 2.526621 1.764445 14 H 2.122493 4.089685 4.719315 4.209216 2.877100 15 C 3.499142 4.055122 3.625301 3.300105 2.823724 16 C 2.902074 3.625249 4.055205 4.199690 3.323767 17 C 3.996903 3.356335 3.356445 4.465125 4.825320 18 H 5.022438 4.332181 4.332287 5.392370 5.714863 19 H 3.874305 2.688219 2.688343 4.369783 5.140915 20 O 4.120884 3.933279 3.121452 3.430172 3.885368 21 O 3.217346 3.121390 3.933395 4.844621 4.519836 22 H 4.027344 4.814803 4.007770 2.956941 2.289102 23 H 2.824357 4.007753 4.814883 4.826341 3.445206 11 12 13 14 15 11 H 0.000000 12 H 2.494715 0.000000 13 H 2.877036 4.209283 0.000000 14 H 1.764446 2.526656 2.260334 0.000000 15 C 3.323888 4.199601 4.214054 4.560679 0.000000 16 C 2.823837 3.300010 4.560653 4.214090 1.345495 17 C 4.825416 4.465006 5.791725 5.791708 2.288709 18 H 5.714966 5.392250 6.809973 6.809967 2.980080 19 H 5.140991 4.369665 5.794882 5.794836 3.008498 20 O 4.519944 4.844515 5.013122 5.514291 1.404325 21 O 3.885458 3.430056 5.514299 5.013128 2.261141 22 H 3.445327 4.826270 3.858740 4.631324 1.067228 23 H 2.289204 2.956869 4.631286 3.858806 2.245712 16 17 18 19 20 16 C 0.000000 17 C 2.288709 0.000000 18 H 2.980081 1.097647 0.000000 19 H 3.008498 1.097083 1.866942 0.000000 20 O 2.261141 1.457719 2.081727 2.083333 0.000000 21 O 1.404326 1.457719 2.081727 2.083334 2.334180 22 H 2.245712 3.258807 3.882127 3.912715 2.064442 23 H 1.067227 3.258808 3.882128 3.912715 3.321906 21 22 23 21 O 0.000000 22 H 3.321906 0.000000 23 H 2.064443 2.901719 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): 1.8148871 0.9471439 0.8939107 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 372.6547438040 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505535161868E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001285114 -0.000015746 0.000578196 2 6 0.001284949 0.000015745 0.000578110 3 6 0.002824056 0.000065898 0.001755771 4 6 0.001495432 0.000005651 0.000727279 5 6 0.001495492 -0.000005751 0.000727212 6 6 0.002824264 -0.000065999 0.001755954 7 1 0.000091576 0.000001165 0.000037156 8 1 0.000091548 -0.000001166 0.000037138 9 1 0.000380147 -0.000006785 0.000251293 10 1 -0.000035083 -0.000017047 0.000119883 11 1 -0.000035096 0.000017054 0.000119868 12 1 0.000380179 0.000006771 0.000251328 13 1 0.000123716 0.000004970 -0.000104184 14 1 0.000123735 -0.000004991 -0.000104211 15 6 -0.003164013 -0.000002247 -0.002166021 16 6 -0.003163981 0.000002366 -0.002166028 17 6 -0.000540347 0.000000016 0.000396175 18 1 -0.000069085 0.000000006 0.000231847 19 1 0.000147339 -0.000000006 -0.000033765 20 8 -0.002459464 -0.000014576 -0.001271928 21 8 -0.002459444 0.000014660 -0.001272015 22 1 -0.000310524 -0.000000997 -0.000224533 23 1 -0.000310509 0.000001009 -0.000224527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164013 RMS 0.001061248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.67207 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680833 -0.730949 1.458857 2 6 0 0.680903 0.731050 1.458821 3 6 0 1.339516 1.420526 0.514594 4 6 0 2.190042 0.771632 -0.537737 5 6 0 2.190024 -0.771773 -0.537653 6 6 0 1.339400 -1.420535 0.514679 7 1 0 0.095426 -1.226813 2.229968 8 1 0 0.095561 1.227008 2.229920 9 1 0 1.306774 2.507797 0.471200 10 1 0 1.883356 1.141634 -1.536928 11 1 0 1.883416 -1.141873 -1.536832 12 1 0 1.306556 -2.507805 0.471337 13 1 0 3.233482 1.130565 -0.400658 14 1 0 3.233444 -1.130716 -0.400444 15 6 0 -0.894584 0.672710 -1.230014 16 6 0 -0.894612 -0.672753 -1.229981 17 6 0 -2.407603 0.000050 0.350132 18 1 0 -3.476593 0.000067 0.101109 19 1 0 -2.152262 0.000071 1.417155 20 8 0 -1.793300 1.167103 -0.270939 21 8 0 -1.793351 -1.167061 -0.270882 22 1 0 -0.389914 1.450754 -1.758110 23 1 0 -0.389975 -1.450845 -1.758038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440152 1.341906 0.000000 4 C 2.919221 2.503076 1.500619 0.000000 5 C 2.503074 2.919218 2.576191 1.543405 0.000000 6 C 1.341906 2.440151 2.841060 2.576192 1.500619 7 H 1.087747 2.184188 3.390969 4.005170 3.500590 8 H 2.184188 1.087747 2.127726 3.500592 4.005167 9 H 3.443363 2.126955 1.088629 2.193714 3.543090 10 H 3.731938 3.254072 2.140628 1.108757 2.180303 11 H 3.254108 3.731998 3.327170 2.180301 1.108756 12 H 2.126956 3.443362 3.928707 3.543090 2.193715 13 H 3.665931 3.183227 2.123410 1.111931 2.174042 14 H 3.183181 3.665857 3.306523 2.174044 1.111932 15 C 3.417927 3.116953 2.931567 3.162903 3.475730 16 C 3.116932 3.417977 3.523732 3.475708 3.162927 17 C 3.361855 3.361907 4.010698 4.745734 4.745740 18 H 4.434191 4.434240 5.038211 5.754493 5.754503 19 H 2.926184 2.926242 3.876186 4.824159 4.824154 20 O 3.565968 3.050228 3.239725 4.011807 4.438158 21 O 3.050209 3.566038 4.138529 4.438148 4.011819 22 H 4.031775 3.466015 2.856050 2.933716 3.617350 23 H 3.466020 4.031826 4.049785 3.617323 2.933747 6 7 8 9 10 6 C 0.000000 7 H 2.127726 0.000000 8 H 3.390969 2.453820 0.000000 9 H 3.928708 4.302085 2.490092 0.000000 10 H 3.327114 4.795388 4.170449 2.496282 0.000000 11 H 2.140631 4.170480 4.795460 4.205329 2.283506 12 H 1.088629 2.490092 4.302086 5.015601 4.205262 13 H 3.306584 4.724915 4.095826 2.523709 1.764674 14 H 2.123405 4.095786 4.724827 4.208396 2.877135 15 C 3.523679 4.069371 3.641260 3.332814 2.833909 16 C 2.931523 3.641209 4.069453 4.225638 3.332165 17 C 4.010632 3.362161 3.362270 4.483308 4.824577 18 H 5.038148 4.335503 4.335608 5.413527 5.719737 19 H 3.876118 2.686635 2.686758 4.375894 5.129911 20 O 4.138463 3.943685 3.134594 3.458134 3.888596 21 O 3.239673 3.134533 3.943800 4.864775 4.522291 22 H 4.049740 4.828010 4.023696 2.994313 2.304828 23 H 2.856028 4.023679 4.828089 4.849670 3.455122 11 12 13 14 15 11 H 0.000000 12 H 2.496253 0.000000 13 H 2.877072 4.208462 0.000000 14 H 1.764675 2.523742 2.261281 0.000000 15 C 3.332286 4.225551 4.235374 4.580518 0.000000 16 C 2.834021 3.332722 4.580491 4.235412 1.345463 17 C 4.824672 4.483191 5.802033 5.802017 2.288789 18 H 5.719840 5.413409 6.823115 6.823109 2.981796 19 H 5.129987 4.375778 5.795576 5.795531 3.006942 20 O 4.522399 4.864671 5.028588 5.528553 1.404258 21 O 3.888686 3.458020 5.528560 5.028595 2.261077 22 H 3.455244 4.849601 3.882550 4.651448 1.067207 23 H 2.304930 2.994243 4.651408 3.882616 2.245646 16 17 18 19 20 16 C 0.000000 17 C 2.288790 0.000000 18 H 2.981796 1.097612 0.000000 19 H 3.006942 1.097149 1.867037 0.000000 20 O 2.261077 1.457776 2.081794 2.083381 0.000000 21 O 1.404258 1.457776 2.081794 2.083382 2.334163 22 H 2.245646 3.258879 3.884427 3.910582 2.064371 23 H 1.067207 3.258880 3.884428 3.910583 3.321812 21 22 23 21 O 0.000000 22 H 3.321812 0.000000 23 H 2.064372 2.901599 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): 1.8104887 0.9391892 0.8878142 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 372.1313841959 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511984100972E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278361 -0.000010726 0.000588318 2 6 0.001278227 0.000010713 0.000588243 3 6 0.002455581 0.000043840 0.001494534 4 6 0.001398524 0.000004521 0.000681977 5 6 0.001398580 -0.000004608 0.000681934 6 6 0.002455757 -0.000043928 0.001494685 7 1 0.000096961 0.000001078 0.000042373 8 1 0.000096937 -0.000001080 0.000042358 9 1 0.000317561 -0.000007006 0.000206840 10 1 -0.000010577 -0.000013711 0.000105232 11 1 -0.000010585 0.000013714 0.000105221 12 1 0.000317589 0.000006995 0.000206869 13 1 0.000114645 0.000004220 -0.000073753 14 1 0.000114661 -0.000004235 -0.000073772 15 6 -0.002832267 -0.000001653 -0.001896164 16 6 -0.002832235 0.000001761 -0.001896168 17 6 -0.000501796 0.000000014 0.000347399 18 1 -0.000058294 0.000000005 0.000217109 19 1 0.000138133 -0.000000006 -0.000039964 20 8 -0.002328015 -0.000013441 -0.001212820 21 8 -0.002327981 0.000013521 -0.001212879 22 1 -0.000279889 -0.000001228 -0.000198788 23 1 -0.000279878 0.000001239 -0.000198785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832267 RMS 0.000958558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777951 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92990 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687228 -0.730960 1.461888 2 6 0 0.687298 0.731060 1.461851 3 6 0 1.351129 1.420689 0.521562 4 6 0 2.196857 0.771610 -0.534374 5 6 0 2.196839 -0.771751 -0.534291 6 6 0 1.351015 -1.420699 0.521648 7 1 0 0.101356 -1.226761 2.232692 8 1 0 0.101489 1.226956 2.232643 9 1 0 1.324252 2.508295 0.482414 10 1 0 1.883088 1.141083 -1.531692 11 1 0 1.883148 -1.141323 -1.531596 12 1 0 1.324035 -2.508304 0.482554 13 1 0 3.240895 1.130996 -0.404235 14 1 0 3.240858 -1.131147 -0.404023 15 6 0 -0.908143 0.672698 -1.239055 16 6 0 -0.908172 -0.672741 -1.239021 17 6 0 -2.410058 0.000050 0.351765 18 1 0 -3.481434 0.000067 0.113419 19 1 0 -2.143939 0.000071 1.416228 20 8 0 -1.801870 1.167098 -0.275429 21 8 0 -1.801920 -1.167056 -0.275372 22 1 0 -0.405703 1.450691 -1.769313 23 1 0 -0.405763 -1.450781 -1.769241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440199 1.341791 0.000000 4 C 2.919205 2.503063 1.500519 0.000000 5 C 2.503062 2.919202 2.576207 1.543361 0.000000 6 C 1.341791 2.440198 2.841388 2.576208 1.500519 7 H 1.087752 2.184168 3.391002 4.005155 3.500611 8 H 2.184167 1.087752 2.127658 3.500612 4.005152 9 H 3.443535 2.126868 1.088642 2.193483 3.543134 10 H 3.727754 3.249513 2.139395 1.108876 2.179951 11 H 3.249549 3.727815 3.326019 2.179949 1.108875 12 H 2.126869 3.443535 3.929280 3.543133 2.193484 13 H 3.670219 3.187960 2.124203 1.111805 2.174261 14 H 3.187915 3.670146 3.307514 2.174262 1.111806 15 C 3.436649 3.137472 2.960334 3.185496 3.496289 16 C 3.137452 3.436698 3.547752 3.496266 3.185520 17 C 3.370450 3.370502 4.024125 4.754389 4.754395 18 H 4.441904 4.441953 5.053555 5.766966 5.766976 19 H 2.924380 2.924437 3.877382 4.821061 4.821056 20 O 3.580015 3.066631 3.262041 4.026571 4.451496 21 O 3.066613 3.580083 4.156110 4.451485 4.026584 22 H 4.049045 3.486107 2.887121 2.959653 3.638373 23 H 3.486111 4.049095 4.071829 3.638344 2.959683 6 7 8 9 10 6 C 0.000000 7 H 2.127658 0.000000 8 H 3.391002 2.453718 0.000000 9 H 3.929280 4.302277 2.490035 0.000000 10 H 3.325964 4.790808 4.165536 2.497637 0.000000 11 H 2.139399 4.165567 4.790881 4.205747 2.282406 12 H 1.088642 2.490036 4.302278 5.016598 4.205681 13 H 3.307575 4.729599 4.101000 2.521234 1.764908 14 H 2.124197 4.100961 4.729513 4.207694 2.877188 15 C 3.547700 4.084122 3.657765 3.363995 2.845346 16 C 2.960291 3.657715 4.084203 4.250417 3.341668 17 C 4.024060 3.368999 3.369106 4.500382 4.824984 18 H 5.053492 4.339678 4.339782 5.433414 5.725941 19 H 3.877314 2.685717 2.685839 4.380816 5.119482 20 O 4.156044 3.955186 3.149093 3.485079 3.893301 21 O 3.261989 3.149033 3.955300 4.884198 4.526050 22 H 4.071786 4.841684 4.040167 3.030107 2.321828 23 H 2.887100 4.040151 4.841762 4.872083 3.465982 11 12 13 14 15 11 H 0.000000 12 H 2.497608 0.000000 13 H 2.877125 4.207760 0.000000 14 H 1.764909 2.521267 2.262143 0.000000 15 C 3.341789 4.250332 4.256933 4.600582 0.000000 16 C 2.845458 3.363905 4.600553 4.256972 1.345438 17 C 4.825080 4.500266 5.812388 5.812373 2.288867 18 H 5.726044 5.433297 6.836422 6.836417 2.983863 19 H 5.119558 4.380700 5.795646 5.795603 3.005020 20 O 4.526159 4.884096 5.044539 5.543246 1.404191 21 O 3.893390 3.484967 5.543251 5.044547 2.261020 22 H 3.466105 4.872016 3.906830 4.671972 1.067190 23 H 2.321929 3.030039 4.671930 3.906896 2.245584 16 17 18 19 20 16 C 0.000000 17 C 2.288867 0.000000 18 H 2.983864 1.097568 0.000000 19 H 3.005020 1.097224 1.867138 0.000000 20 O 2.261020 1.457830 2.081850 2.083427 0.000000 21 O 1.404192 1.457830 2.081850 2.083428 2.334153 22 H 2.245584 3.258953 3.887044 3.908125 2.064315 23 H 1.067190 3.258953 3.887045 3.908125 3.321728 21 22 23 21 O 0.000000 22 H 3.321729 0.000000 23 H 2.064316 2.901473 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): 1.8062235 0.9311754 0.8816200 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 371.6044712209 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517774616645E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001255105 -0.000006773 0.000590737 2 6 0.001254998 0.000006751 0.000590676 3 6 0.002134860 0.000028888 0.001270687 4 6 0.001302044 0.000003401 0.000635467 5 6 0.001302103 -0.000003475 0.000635445 6 6 0.002135009 -0.000028963 0.001270813 7 1 0.000099722 0.000001009 0.000046032 8 1 0.000099703 -0.000001011 0.000046019 9 1 0.000264413 -0.000006161 0.000169168 10 1 0.000008348 -0.000010879 0.000091714 11 1 0.000008345 0.000010880 0.000091706 12 1 0.000264436 0.000006152 0.000169192 13 1 0.000106385 0.000003561 -0.000049353 14 1 0.000106399 -0.000003573 -0.000049365 15 6 -0.002536393 -0.000001287 -0.001663034 16 6 -0.002536365 0.000001387 -0.001663037 17 6 -0.000470362 0.000000013 0.000297199 18 1 -0.000048436 0.000000004 0.000200307 19 1 0.000126627 -0.000000005 -0.000045196 20 8 -0.002186908 -0.000013144 -0.001142018 21 8 -0.002186861 0.000013217 -0.001142057 22 1 -0.000251590 -0.000001373 -0.000175552 23 1 -0.000251580 0.000001383 -0.000175549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536393 RMS 0.000866359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003864187 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18773 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694180 -0.730965 1.465232 2 6 0 0.694249 0.731065 1.465195 3 6 0 1.362360 1.420804 0.528159 4 6 0 2.203901 0.771590 -0.530904 5 6 0 2.203883 -0.771732 -0.530820 6 6 0 1.362246 -1.420814 0.528246 7 1 0 0.108071 -1.226705 2.235900 8 1 0 0.108203 1.226899 2.235850 9 1 0 1.340437 2.508655 0.492610 10 1 0 1.883931 1.140591 -1.526542 11 1 0 1.883990 -1.140831 -1.526447 12 1 0 1.340221 -2.508665 0.492751 13 1 0 3.248416 1.131383 -0.406795 14 1 0 3.248381 -1.131535 -0.406583 15 6 0 -0.921653 0.672688 -1.247883 16 6 0 -0.921681 -0.672731 -1.247850 17 6 0 -2.412630 0.000050 0.353296 18 1 0 -3.486335 0.000067 0.125924 19 1 0 -2.135471 0.000070 1.415023 20 8 0 -1.810785 1.167094 -0.280111 21 8 0 -1.810835 -1.167052 -0.280055 22 1 0 -0.421473 1.450625 -1.780331 23 1 0 -0.421533 -1.450715 -1.780258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440221 1.341695 0.000000 4 C 2.919159 2.503018 1.500428 0.000000 5 C 2.503016 2.919156 2.576201 1.543322 0.000000 6 C 1.341695 2.440220 2.841617 2.576202 1.500427 7 H 1.087755 2.184137 3.391006 4.005108 3.500596 8 H 2.184137 1.087755 2.127608 3.500597 4.005105 9 H 3.443658 2.126806 1.088653 2.193295 3.543147 10 H 3.724103 3.245542 2.138306 1.108981 2.179636 11 H 3.245579 3.724164 3.324978 2.179634 1.108980 12 H 2.126806 3.443658 3.929690 3.543146 2.193296 13 H 3.673820 3.191923 2.124880 1.111695 2.174460 14 H 3.191879 3.673748 3.308361 2.174461 1.111696 15 C 3.455742 3.158376 2.988431 3.208259 3.517031 16 C 3.158356 3.455790 3.571265 3.517006 3.208283 17 C 3.379801 3.379852 4.037284 4.763343 4.763350 18 H 4.450265 4.450313 5.068543 5.779745 5.779756 19 H 2.922988 2.923044 3.878122 4.817885 4.817881 20 O 3.594955 3.084057 3.284284 4.041908 4.465363 21 O 3.084039 3.595023 4.173652 4.465351 4.041921 22 H 4.066657 3.506570 2.917546 2.985757 3.659596 23 H 3.506574 4.066706 4.093493 3.659566 2.985787 6 7 8 9 10 6 C 0.000000 7 H 2.127608 0.000000 8 H 3.391005 2.453604 0.000000 9 H 3.929691 4.302406 2.490017 0.000000 10 H 3.324922 4.786830 4.161281 2.498792 0.000000 11 H 2.138310 4.161312 4.786904 4.206042 2.281422 12 H 1.088653 2.490017 4.302407 5.017320 4.205976 13 H 3.308421 4.733517 4.105318 2.519165 1.765146 14 H 2.124875 4.105280 4.733432 4.207111 2.877254 15 C 3.571215 4.099362 3.674800 3.393692 2.857951 16 C 2.988388 3.674750 4.099442 4.274061 3.352202 17 C 4.037220 3.376841 3.376947 4.516417 4.826496 18 H 5.068481 4.344735 4.344837 5.452083 5.733341 19 H 3.878054 2.685572 2.685692 4.384721 5.109714 20 O 4.173588 3.967694 3.164831 3.510995 3.899387 21 O 3.284233 3.164773 3.967806 4.902892 4.531031 22 H 4.093451 4.855782 4.057132 3.064314 2.339961 23 H 2.917525 4.057116 4.855859 4.893575 3.477700 11 12 13 14 15 11 H 0.000000 12 H 2.498763 0.000000 13 H 2.877192 4.207177 0.000000 14 H 1.765147 2.519198 2.262918 0.000000 15 C 3.352325 4.273978 4.278704 4.620843 0.000000 16 C 2.858063 3.393604 4.620813 4.278743 1.345419 17 C 4.826592 4.516303 5.822809 5.822795 2.288937 18 H 5.733443 5.451967 6.849857 6.849853 2.986195 19 H 5.109791 4.384606 5.795268 5.795225 3.002805 20 O 4.531141 4.902792 5.060913 5.558314 1.404128 21 O 3.899476 3.510885 5.558317 5.060923 2.260969 22 H 3.477824 4.893511 3.931489 4.692820 1.067176 23 H 2.340061 3.064247 4.692777 3.931555 2.245525 16 17 18 19 20 16 C 0.000000 17 C 2.288937 0.000000 18 H 2.986196 1.097516 0.000000 19 H 3.002805 1.097306 1.867246 0.000000 20 O 2.260969 1.457881 2.081895 2.083470 0.000000 21 O 1.404128 1.457881 2.081895 2.083470 2.334146 22 H 2.245525 3.259024 3.889898 3.905404 2.064276 23 H 1.067176 3.259025 3.889899 3.905404 3.321654 21 22 23 21 O 0.000000 22 H 3.321654 0.000000 23 H 2.064277 2.901340 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): 1.8020832 0.9231264 0.8753473 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 371.0749952450 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522980291292E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217161 -0.000003807 0.000584833 2 6 0.001217078 0.000003779 0.000584786 3 6 0.001858179 0.000018955 0.001081221 4 6 0.001206294 0.000002410 0.000588100 5 6 0.001206357 -0.000002476 0.000588097 6 6 0.001858303 -0.000019022 0.001081328 7 1 0.000100164 0.000000946 0.000048172 8 1 0.000100150 -0.000000949 0.000048163 9 1 0.000220029 -0.000004880 0.000137889 10 1 0.000022214 -0.000008528 0.000079566 11 1 0.000022215 0.000008524 0.000079561 12 1 0.000220049 0.000004873 0.000137908 13 1 0.000098595 0.000003000 -0.000030474 14 1 0.000098608 -0.000003007 -0.000030480 15 6 -0.002272402 -0.000001051 -0.001461375 16 6 -0.002272375 0.000001143 -0.001461376 17 6 -0.000445023 0.000000013 0.000246832 18 1 -0.000039802 0.000000004 0.000182014 19 1 0.000113462 -0.000000004 -0.000049194 20 8 -0.002038929 -0.000013310 -0.001062967 21 8 -0.002038873 0.000013378 -0.001062989 22 1 -0.000225731 -0.000001449 -0.000154810 23 1 -0.000225722 0.000001458 -0.000154808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272402 RMS 0.000783164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067607 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44557 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701639 -0.730966 1.468870 2 6 0 0.701707 0.731067 1.468832 3 6 0 1.373230 1.420882 0.534412 4 6 0 2.211139 0.771573 -0.527349 5 6 0 2.211122 -0.771715 -0.527266 6 6 0 1.373117 -1.420892 0.534500 7 1 0 0.115501 -1.226643 2.239560 8 1 0 0.115633 1.226837 2.239510 9 1 0 1.355424 2.508913 0.501858 10 1 0 1.885774 1.140155 -1.521498 11 1 0 1.885833 -1.140395 -1.521402 12 1 0 1.355209 -2.508924 0.501999 13 1 0 3.256035 1.131728 -0.408443 14 1 0 3.256000 -1.131881 -0.408231 15 6 0 -0.935106 0.672682 -1.256514 16 6 0 -0.935134 -0.672724 -1.256480 17 6 0 -2.415346 0.000050 0.354685 18 1 0 -3.491287 0.000067 0.138431 19 1 0 -2.127043 0.000070 1.413527 20 8 0 -1.819983 1.167090 -0.284937 21 8 0 -1.820033 -1.167047 -0.284880 22 1 0 -0.437189 1.450557 -1.791146 23 1 0 -0.437247 -1.450646 -1.791074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440225 1.341614 0.000000 4 C 2.919094 2.502952 1.500344 0.000000 5 C 2.502950 2.919092 2.576180 1.543288 0.000000 6 C 1.341614 2.440224 2.841774 2.576181 1.500344 7 H 1.087757 2.184099 3.390988 4.005041 3.500559 8 H 2.184098 1.087757 2.127572 3.500561 4.005039 9 H 3.443744 2.126764 1.088664 2.193141 3.543139 10 H 3.720963 3.242135 2.137352 1.109074 2.179356 11 H 3.242172 3.721025 3.324045 2.179354 1.109074 12 H 2.126764 3.443743 3.929980 3.543139 2.193141 13 H 3.676802 3.195197 2.125450 1.111601 2.174639 14 H 3.195153 3.676731 3.309078 2.174641 1.111602 15 C 3.475180 3.179635 3.015897 3.231148 3.537914 16 C 3.179615 3.475227 3.594304 3.537889 3.231173 17 C 3.389895 3.389945 4.050231 4.772588 4.772595 18 H 4.459272 4.459319 5.083211 5.792767 5.792777 19 H 2.922143 2.922199 3.878590 4.814774 4.814770 20 O 3.610684 3.102378 3.306411 4.057727 4.479676 21 O 3.102360 3.610750 4.191127 4.479664 4.057740 22 H 4.084566 3.527352 2.947324 3.011950 3.680956 23 H 3.527355 4.084614 4.114776 3.680925 3.011979 6 7 8 9 10 6 C 0.000000 7 H 2.127572 0.000000 8 H 3.390988 2.453480 0.000000 9 H 3.929981 4.302488 2.490028 0.000000 10 H 3.323989 4.783425 4.157655 2.499747 0.000000 11 H 2.137356 4.157687 4.783499 4.206229 2.280549 12 H 1.088664 2.490028 4.302488 5.017837 4.206163 13 H 3.309137 4.736749 4.108872 2.517461 1.765383 14 H 2.125445 4.108833 4.736665 4.206642 2.877330 15 C 3.594256 4.115063 3.692333 3.422009 2.871604 16 C 3.015856 3.692284 4.115142 4.296652 3.363671 17 C 4.050168 3.385663 3.385768 4.531530 4.829030 18 H 5.083150 4.350687 4.350789 5.469643 5.741771 19 H 3.878524 2.686291 2.686411 4.387826 5.100673 20 O 4.191064 3.981098 3.181668 3.535922 3.906718 21 O 3.306362 3.181610 3.981210 4.920891 4.537114 22 H 4.114736 4.870263 4.074537 3.097006 2.359070 23 H 2.947303 4.074521 4.870339 4.914195 3.490178 11 12 13 14 15 11 H 0.000000 12 H 2.499718 0.000000 13 H 2.877268 4.206708 0.000000 14 H 1.765384 2.517493 2.263609 0.000000 15 C 3.363794 4.296571 4.300652 4.641272 0.000000 16 C 2.871717 3.421922 4.641240 4.300693 1.345405 17 C 4.829126 4.531416 5.833320 5.833307 2.288996 18 H 5.741874 5.469528 6.863387 6.863383 2.988702 19 H 5.100750 4.387712 5.794632 5.794590 3.000373 20 O 4.537225 4.920792 5.077644 5.573695 1.404069 21 O 3.906808 3.535813 5.573697 5.077654 2.260922 22 H 3.490304 4.914132 3.956440 4.713925 1.067166 23 H 2.359170 3.096940 4.713879 3.956506 2.245470 16 17 18 19 20 16 C 0.000000 17 C 2.288997 0.000000 18 H 2.988703 1.097458 0.000000 19 H 3.000374 1.097391 1.867359 0.000000 20 O 2.260922 1.457929 2.081931 2.083507 0.000000 21 O 1.404069 1.457929 2.081931 2.083508 2.334137 22 H 2.245470 3.259090 3.892904 3.902493 2.064253 23 H 1.067166 3.259090 3.892906 3.902493 3.321588 21 22 23 21 O 0.000000 22 H 3.321588 0.000000 23 H 2.064254 2.901203 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980608 0.9150640 0.8690141 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 370.5439049412 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527664010801E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166807 -0.000001709 0.000570758 2 6 0.001166744 0.000001678 0.000570720 3 6 0.001621139 0.000012477 0.000922542 4 6 0.001111793 0.000001614 0.000540427 5 6 0.001111861 -0.000001673 0.000540441 6 6 0.001621244 -0.000012536 0.000922629 7 1 0.000098625 0.000000886 0.000048909 8 1 0.000098615 -0.000000889 0.000048903 9 1 0.000183521 -0.000003579 0.000112411 10 1 0.000031658 -0.000006623 0.000068894 11 1 0.000031664 0.000006618 0.000068891 12 1 0.000183536 0.000003573 0.000112425 13 1 0.000091069 0.000002508 -0.000016458 14 1 0.000091082 -0.000002511 -0.000016458 15 6 -0.002036562 -0.000000880 -0.001286506 16 6 -0.002036533 0.000000966 -0.001286503 17 6 -0.000424573 0.000000011 0.000197661 18 1 -0.000032564 0.000000002 0.000162852 19 1 0.000099310 -0.000000003 -0.000051792 20 8 -0.001886959 -0.000013623 -0.000978933 21 8 -0.001886898 0.000013687 -0.000978944 22 1 -0.000202292 -0.000001470 -0.000136436 23 1 -0.000202285 0.000001478 -0.000136434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036562 RMS 0.000707693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356791 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70342 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709549 -0.730965 1.472775 2 6 0 0.709617 0.731065 1.472737 3 6 0 1.383780 1.420934 0.540358 4 6 0 2.218536 0.771558 -0.523736 5 6 0 2.218519 -0.771700 -0.523652 6 6 0 1.383667 -1.420945 0.540446 7 1 0 0.123567 -1.226577 2.243628 8 1 0 0.123698 1.226771 2.243578 9 1 0 1.369348 2.509097 0.510258 10 1 0 1.888482 1.139768 -1.516567 11 1 0 1.888542 -1.140009 -1.516472 12 1 0 1.369134 -2.509108 0.510401 13 1 0 3.263736 1.132034 -0.409308 14 1 0 3.263702 -1.132187 -0.409095 15 6 0 -0.948503 0.672677 -1.264964 16 6 0 -0.948531 -0.672718 -1.264930 17 6 0 -2.418236 0.000050 0.355893 18 1 0 -3.496287 0.000068 0.150749 19 1 0 -2.118839 0.000070 1.411742 20 8 0 -1.829404 1.167084 -0.289858 21 8 0 -1.829453 -1.167041 -0.289801 22 1 0 -0.452832 1.450487 -1.801760 23 1 0 -0.452890 -1.450575 -1.801687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440217 1.341546 0.000000 4 C 2.919019 2.502874 1.500267 0.000000 5 C 2.502873 2.919017 2.576151 1.543258 0.000000 6 C 1.341546 2.440217 2.841879 2.576151 1.500267 7 H 1.087759 2.184053 3.390955 4.004964 3.500511 8 H 2.184053 1.087759 2.127548 3.500512 4.004962 9 H 3.443803 2.126736 1.088675 2.193013 3.543119 10 H 3.718292 3.239244 2.136520 1.109157 2.179109 11 H 3.239281 3.718354 3.323216 2.179107 1.109156 12 H 2.126737 3.443803 3.930183 3.543119 2.193014 13 H 3.679249 3.197873 2.125926 1.111521 2.174800 14 H 3.197830 3.679178 3.309682 2.174801 1.111522 15 C 3.494934 3.201215 3.042798 3.254126 3.558904 16 C 3.201195 3.494980 3.616921 3.558878 3.254151 17 C 3.400712 3.400763 4.063036 4.782115 4.782123 18 H 4.468917 4.468964 5.097618 5.805973 5.805984 19 H 2.921971 2.922026 3.878982 4.811869 4.811866 20 O 3.627085 3.121454 3.328400 4.073936 4.494355 21 O 3.121437 3.627151 4.208520 4.494341 4.073949 22 H 4.102736 3.548406 2.976496 3.038173 3.702404 23 H 3.548409 4.102783 4.135710 3.702371 3.038202 6 7 8 9 10 6 C 0.000000 7 H 2.127548 0.000000 8 H 3.390955 2.453347 0.000000 9 H 3.930184 4.302534 2.490060 0.000000 10 H 3.323160 4.780542 4.154602 2.500516 0.000000 11 H 2.136524 4.154634 4.780617 4.206325 2.279777 12 H 1.088675 2.490060 4.302534 5.018205 4.206260 13 H 3.309741 4.739385 4.111765 2.516071 1.765618 14 H 2.125921 4.111727 4.739302 4.206274 2.877413 15 C 3.616873 4.131188 3.710323 3.449099 2.886167 16 C 3.042757 3.710275 4.131267 4.318310 3.375954 17 C 4.062973 3.395426 3.395530 4.545870 4.832482 18 H 5.097557 4.357539 4.357640 5.486244 5.751051 19 H 3.878916 2.687951 2.688070 4.390369 5.092399 20 O 4.208458 3.995279 3.199447 3.559943 3.915129 21 O 3.328351 3.199390 3.995390 4.938260 4.544157 22 H 4.135671 4.885086 4.092333 3.128325 2.378998 23 H 2.976475 4.092316 4.885161 4.934029 3.503312 11 12 13 14 15 11 H 0.000000 12 H 2.500486 0.000000 13 H 2.877351 4.206340 0.000000 14 H 1.765618 2.516103 2.264221 0.000000 15 C 3.376080 4.318231 4.322743 4.661836 0.000000 16 C 2.886281 3.449014 4.661803 4.322785 1.345395 17 C 4.832579 4.545758 5.843947 5.843936 2.289043 18 H 5.751155 5.486131 6.876984 6.876981 2.991295 19 H 5.092477 4.390256 5.793934 5.793893 2.997806 20 O 4.544269 4.938162 5.094660 5.589328 1.404014 21 O 3.915219 3.559835 5.589329 5.094671 2.260880 22 H 3.503440 4.933968 3.981609 4.735224 1.067159 23 H 2.379098 3.128261 4.735176 3.981675 2.245418 16 17 18 19 20 16 C 0.000000 17 C 2.289043 0.000000 18 H 2.991296 1.097396 0.000000 19 H 2.997806 1.097477 1.867476 0.000000 20 O 2.260880 1.457973 2.081961 2.083540 0.000000 21 O 1.404015 1.457973 2.081961 2.083540 2.334125 22 H 2.245418 3.259148 3.895975 3.899472 2.064247 23 H 1.067159 3.259148 3.895976 3.899472 3.321529 21 22 23 21 O 0.000000 22 H 3.321529 0.000000 23 H 2.064247 2.901062 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): 1.7941502 0.9070066 0.8626362 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 370.0120304699 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531879176236E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106575 -0.000000346 0.000549320 2 6 0.001106531 0.000000312 0.000549295 3 6 0.001418915 0.000008300 0.000790636 4 6 0.001019229 0.000001041 0.000493122 5 6 0.001019306 -0.000001092 0.000493151 6 6 0.001418999 -0.000008354 0.000790707 7 1 0.000095463 0.000000827 0.000048424 8 1 0.000095456 -0.000000830 0.000048420 9 1 0.000153855 -0.000002479 0.000092003 10 1 0.000037398 -0.000005121 0.000059680 11 1 0.000037409 0.000005113 0.000059677 12 1 0.000153867 0.000002474 0.000092015 13 1 0.000083710 0.000002079 -0.000006553 14 1 0.000083724 -0.000002080 -0.000006548 15 6 -0.001825405 -0.000000752 -0.001134362 16 6 -0.001825377 0.000000831 -0.001134359 17 6 -0.000407692 0.000000010 0.000150983 18 1 -0.000026777 0.000000002 0.000143466 19 1 0.000084821 -0.000000003 -0.000052945 20 8 -0.001733871 -0.000013836 -0.000892825 21 8 -0.001733801 0.000013895 -0.000892826 22 1 -0.000181172 -0.000001456 -0.000120241 23 1 -0.000181164 0.000001465 -0.000120240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825405 RMS 0.000638894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678854 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96128 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717851 -0.730962 1.476916 2 6 0 0.717919 0.731062 1.476878 3 6 0 1.394058 1.420968 0.546041 4 6 0 2.226056 0.771545 -0.520084 5 6 0 2.226040 -0.771687 -0.520001 6 6 0 1.393946 -1.420979 0.546130 7 1 0 0.132185 -1.226506 2.248053 8 1 0 0.132316 1.226700 2.248002 9 1 0 1.382369 2.509228 0.517936 10 1 0 1.891908 1.139427 -1.511749 11 1 0 1.891970 -1.139669 -1.511654 12 1 0 1.382157 -2.509240 0.518080 13 1 0 3.271502 1.132304 -0.409532 14 1 0 3.271470 -1.132457 -0.409318 15 6 0 -0.961849 0.672674 -1.273252 16 6 0 -0.961876 -0.672714 -1.273219 17 6 0 -2.421329 0.000050 0.356889 18 1 0 -3.501343 0.000068 0.162703 19 1 0 -2.111027 0.000070 1.409675 20 8 0 -1.838988 1.167075 -0.294830 21 8 0 -1.839038 -1.167032 -0.294773 22 1 0 -0.468400 1.450416 -1.812181 23 1 0 -0.468458 -1.450504 -1.812108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440202 1.341488 0.000000 4 C 2.918941 2.502793 1.500198 0.000000 5 C 2.502792 2.918940 2.576116 1.543232 0.000000 6 C 1.341488 2.440202 2.841946 2.576117 1.500198 7 H 1.087760 2.184003 3.390912 4.004883 3.500459 8 H 2.184003 1.087760 2.127535 3.500460 4.004881 9 H 3.443844 2.126720 1.088686 2.192906 3.543091 10 H 3.716031 3.236805 2.135795 1.109230 2.178891 11 H 3.236843 3.716094 3.322482 2.178890 1.109230 12 H 2.126720 3.443844 3.930325 3.543091 2.192907 13 H 3.681247 3.200051 2.126321 1.111453 2.174943 14 H 3.200007 3.681177 3.310191 2.174944 1.111454 15 C 3.514970 3.223080 3.069213 3.277159 3.579972 16 C 3.223061 3.515015 3.639181 3.579945 3.277185 17 C 3.412227 3.412277 4.075778 4.791918 4.791926 18 H 4.479192 4.479239 5.111835 5.819319 5.819330 19 H 2.922581 2.922636 3.879489 4.809307 4.809304 20 O 3.644045 3.141152 3.350241 4.090449 4.509319 21 O 3.141134 3.644110 4.225828 4.509305 4.090462 22 H 4.121136 3.569697 3.005134 3.064388 3.723907 23 H 3.569699 4.121183 4.156342 3.723873 3.064417 6 7 8 9 10 6 C 0.000000 7 H 2.127535 0.000000 8 H 3.390912 2.453207 0.000000 9 H 3.930325 4.302555 2.490109 0.000000 10 H 3.322425 4.778115 4.152049 2.501121 0.000000 11 H 2.135799 4.152082 4.778190 4.206349 2.279096 12 H 1.088686 2.490109 4.302555 5.018468 4.206283 13 H 3.310251 4.741525 4.114109 2.514943 1.765847 14 H 2.126316 4.114071 4.741442 4.205993 2.877500 15 C 3.639134 4.147696 3.728722 3.475147 2.901494 16 C 3.069174 3.728674 4.147774 4.339180 3.388928 17 C 4.075716 3.406079 3.406183 4.559609 4.836735 18 H 5.111775 4.365283 4.365384 5.502065 5.760997 19 H 3.879423 2.690607 2.690725 4.392595 5.084913 20 O 4.225767 4.010114 3.218010 3.583170 3.924442 21 O 3.350193 3.217953 4.010224 4.955083 4.552004 22 H 4.156305 4.900216 4.110474 3.158461 2.399589 23 H 3.005113 4.110456 4.900290 4.953195 3.516999 11 12 13 14 15 11 H 0.000000 12 H 2.501091 0.000000 13 H 2.877437 4.206059 0.000000 14 H 1.765848 2.514975 2.264762 0.000000 15 C 3.389056 4.339102 4.344944 4.682506 0.000000 16 C 2.901609 3.475063 4.682472 4.344986 1.345388 17 C 4.836834 4.559498 5.854719 5.854709 2.289075 18 H 5.761102 5.501953 6.890635 6.890632 2.993893 19 H 5.084993 4.392483 5.793366 5.793326 2.995180 20 O 4.552118 4.954986 5.111896 5.605153 1.403964 21 O 3.924534 3.583064 5.605152 5.111908 2.260840 22 H 3.517130 4.953135 4.006930 4.756668 1.067155 23 H 2.399689 3.158397 4.756618 4.006998 2.245369 16 17 18 19 20 16 C 0.000000 17 C 2.289076 0.000000 18 H 2.993893 1.097332 0.000000 19 H 2.995180 1.097564 1.867597 0.000000 20 O 2.260840 1.458015 2.081986 2.083566 0.000000 21 O 1.403965 1.458015 2.081986 2.083566 2.334107 22 H 2.245369 3.259196 3.899028 3.896419 2.064254 23 H 1.067155 3.259197 3.899029 3.896419 3.321476 21 22 23 21 O 0.000000 22 H 3.321477 0.000000 23 H 2.064255 2.900920 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): 1.7903460 0.8989693 0.8562269 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 369.4800463378 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535671257201E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039076 0.000000460 0.000521807 2 6 0.001039045 -0.000000496 0.000521789 3 6 0.001246513 0.000005624 0.000681370 4 6 0.000929391 0.000000662 0.000446890 5 6 0.000929475 -0.000000708 0.000446932 6 6 0.001246577 -0.000005672 0.000681425 7 1 0.000091039 0.000000768 0.000046936 8 1 0.000091035 -0.000000771 0.000046934 9 1 0.000129942 -0.000001653 0.000075864 10 1 0.000040172 -0.000003962 0.000051812 11 1 0.000040188 0.000003952 0.000051810 12 1 0.000129951 0.000001648 0.000075873 13 1 0.000076517 0.000001709 0.000000024 14 1 0.000076531 -0.000001708 0.000000035 15 6 -0.001635859 -0.000000629 -0.001001437 16 6 -0.001635829 0.000000704 -0.001001434 17 6 -0.000393035 0.000000011 0.000107970 18 1 -0.000022361 0.000000001 0.000124450 19 1 0.000070585 -0.000000002 -0.000052725 20 8 -0.001582321 -0.000013799 -0.000807177 21 8 -0.001582247 0.000013853 -0.000807169 22 1 -0.000162197 -0.000001422 -0.000105990 23 1 -0.000162190 0.000001429 -0.000105988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635859 RMS 0.000575935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983867 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21914 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726491 -0.730958 1.481260 2 6 0 0.726558 0.731057 1.481221 3 6 0 1.404121 1.420988 0.551510 4 6 0 2.233668 0.771533 -0.516416 5 6 0 2.233653 -0.771675 -0.516332 6 6 0 1.404010 -1.421000 0.551599 7 1 0 0.141272 -1.226433 2.252781 8 1 0 0.141402 1.226627 2.252730 9 1 0 1.394660 2.509322 0.525020 10 1 0 1.895906 1.139125 -1.507037 11 1 0 1.895969 -1.139368 -1.506943 12 1 0 1.394448 -2.509334 0.525165 13 1 0 3.279319 1.132544 -0.409257 14 1 0 3.279288 -1.132697 -0.409042 15 6 0 -0.975151 0.672672 -1.281398 16 6 0 -0.975178 -0.672712 -1.281365 17 6 0 -2.424654 0.000050 0.357648 18 1 0 -3.506468 0.000068 0.174143 19 1 0 -2.103756 0.000070 1.407341 20 8 0 -1.848687 1.167064 -0.299817 21 8 0 -1.848736 -1.167020 -0.299760 22 1 0 -0.483901 1.450346 -1.822428 23 1 0 -0.483958 -1.450432 -1.822355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440182 1.341439 0.000000 4 C 2.918865 2.502713 1.500136 0.000000 5 C 2.502712 2.918863 2.576079 1.543208 0.000000 6 C 1.341439 2.440182 2.841988 2.576080 1.500136 7 H 1.087760 2.183949 3.390863 4.004802 3.500407 8 H 2.183949 1.087760 2.127530 3.500408 4.004801 9 H 3.443872 2.126712 1.088697 2.192815 3.543059 10 H 3.714116 3.234746 2.135162 1.109297 2.178699 11 H 3.234785 3.714180 3.321832 2.178698 1.109296 12 H 2.126712 3.443872 3.930422 3.543059 2.192815 13 H 3.682883 3.201826 2.126650 1.111395 2.175071 14 H 3.201782 3.682812 3.310623 2.175073 1.111396 15 C 3.535256 3.245195 3.095233 3.300226 3.601096 16 C 3.245175 3.535301 3.661158 3.601067 3.300253 17 C 3.424410 3.424460 4.088541 4.801993 4.802002 18 H 4.490088 4.490135 5.125944 5.832769 5.832781 19 H 2.924065 2.924120 3.880291 4.807208 4.807206 20 O 3.661456 3.161343 3.371943 4.107187 4.524499 21 O 3.161325 3.661520 4.243056 4.524483 4.107201 22 H 4.139745 3.591196 3.033327 3.090573 3.745446 23 H 3.591197 4.139790 4.176737 3.745410 3.090602 6 7 8 9 10 6 C 0.000000 7 H 2.127529 0.000000 8 H 3.390863 2.453060 0.000000 9 H 3.930423 4.302558 2.490169 0.000000 10 H 3.321774 4.776069 4.149914 2.501589 0.000000 11 H 2.135166 4.149947 4.776146 4.206319 2.278493 12 H 1.088697 2.490169 4.302558 5.018656 4.206252 13 H 3.310682 4.743265 4.116011 2.514027 1.766069 14 H 2.126645 4.115973 4.743181 4.205782 2.877589 15 C 3.661112 4.164543 3.747481 3.500347 2.917440 16 C 3.095194 3.747432 4.164620 4.359415 3.402470 17 C 4.088479 3.417567 3.417670 4.572922 4.841671 18 H 5.125885 4.373905 4.374005 5.517293 5.771435 19 H 3.880225 2.694295 2.694412 4.394741 5.078222 20 O 4.242996 4.025484 3.237205 3.605733 3.934480 21 O 3.371894 3.237148 4.025593 4.971455 4.560500 22 H 4.176702 4.915619 4.128918 3.187622 2.420704 23 H 3.033306 4.128900 4.915693 4.971823 3.531145 11 12 13 14 15 11 H 0.000000 12 H 2.501558 0.000000 13 H 2.877526 4.205848 0.000000 14 H 1.766070 2.514060 2.265241 0.000000 15 C 3.402600 4.359338 4.367222 4.703256 0.000000 16 C 2.917557 3.500265 4.703219 4.367266 1.345384 17 C 4.841772 4.572812 5.865662 5.865653 2.289094 18 H 5.771542 5.517181 6.904330 6.904328 2.996425 19 H 5.078304 4.394629 5.793101 5.793062 2.992568 20 O 4.560617 4.971360 5.129290 5.621117 1.403919 21 O 3.934574 3.605627 5.621115 5.129303 2.260803 22 H 3.531279 4.971765 4.032354 4.778218 1.067153 23 H 2.420806 3.187559 4.778166 4.032423 2.245323 16 17 18 19 20 16 C 0.000000 17 C 2.289094 0.000000 18 H 2.996426 1.097267 0.000000 19 H 2.992568 1.097648 1.867720 0.000000 20 O 2.260803 1.458053 2.082008 2.083585 0.000000 21 O 1.403920 1.458054 2.082008 2.083586 2.334084 22 H 2.245323 3.259235 3.901988 3.893410 2.064275 23 H 1.067153 3.259235 3.901990 3.893410 3.321429 21 22 23 21 O 0.000000 22 H 3.321429 0.000000 23 H 2.064276 2.900778 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): 1.7866436 0.8909635 0.8497968 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 368.9484768290 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539079399883E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966831 0.000000868 0.000489747 2 6 0.000966817 -0.000000902 0.000489739 3 6 0.001099062 0.000003901 0.000590717 4 6 0.000843070 0.000000444 0.000402393 5 6 0.000843163 -0.000000485 0.000402446 6 6 0.001099112 -0.000003945 0.000590758 7 1 0.000085704 0.000000708 0.000044684 8 1 0.000085703 -0.000000712 0.000044684 9 1 0.000110717 -0.000001085 0.000063191 10 1 0.000040696 -0.000003084 0.000045124 11 1 0.000040716 0.000003073 0.000045123 12 1 0.000110723 0.000001080 0.000063197 13 1 0.000069532 0.000001394 0.000004037 14 1 0.000069546 -0.000001390 0.000004054 15 6 -0.001465208 -0.000000516 -0.000884765 16 6 -0.001465177 0.000000585 -0.000884758 17 6 -0.000379348 0.000000009 0.000069551 18 1 -0.000019146 0.000000001 0.000106328 19 1 0.000057098 -0.000000001 -0.000051297 20 8 -0.001434682 -0.000013448 -0.000724045 21 8 -0.001434607 0.000013500 -0.000724033 22 1 -0.000145163 -0.000001374 -0.000093440 23 1 -0.000145156 0.000001381 -0.000093438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465208 RMS 0.000518182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237370 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47701 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735413 -0.730953 1.485773 2 6 0 0.735481 0.731052 1.485734 3 6 0 1.414022 1.421000 0.556811 4 6 0 2.241346 0.771522 -0.512746 5 6 0 2.241332 -0.771665 -0.512662 6 6 0 1.413911 -1.421012 0.556900 7 1 0 0.150750 -1.226357 2.257760 8 1 0 0.150881 1.226550 2.257709 9 1 0 1.406381 2.509390 0.531638 10 1 0 1.900340 1.138856 -1.502420 11 1 0 1.900406 -1.139100 -1.502325 12 1 0 1.406170 -2.509403 0.531783 13 1 0 3.287172 1.132758 -0.408614 14 1 0 3.287143 -1.132911 -0.408397 15 6 0 -0.988419 0.672671 -1.289422 16 6 0 -0.988446 -0.672711 -1.289388 17 6 0 -2.428231 0.000050 0.358153 18 1 0 -3.511679 0.000068 0.184952 19 1 0 -2.097145 0.000069 1.404763 20 8 0 -1.858455 1.167050 -0.304789 21 8 0 -1.858503 -1.167005 -0.304731 22 1 0 -0.499348 1.450276 -1.832523 23 1 0 -0.499404 -1.450362 -1.832449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440160 1.341397 0.000000 4 C 2.918791 2.502638 1.500080 0.000000 5 C 2.502637 2.918790 2.576043 1.543187 0.000000 6 C 1.341397 2.440160 2.842012 2.576043 1.500080 7 H 1.087760 2.183892 3.390809 4.004725 3.500359 8 H 2.183891 1.087760 2.127532 3.500360 4.004723 9 H 3.443892 2.126710 1.088708 2.192736 3.543025 10 H 3.712483 3.232996 2.134605 1.109357 2.178529 11 H 3.233036 3.712548 3.321253 2.178528 1.109356 12 H 2.126710 3.443892 3.930490 3.543025 2.192736 13 H 3.684235 3.203288 2.126927 1.111345 2.175187 14 H 3.203244 3.684164 3.310992 2.175188 1.111345 15 C 3.555765 3.267527 3.120945 3.323309 3.622259 16 C 3.267507 3.555809 3.682924 3.622228 3.323336 17 C 3.437228 3.437278 4.101399 4.812337 4.812347 18 H 4.501591 4.501637 5.140025 5.846300 5.846313 19 H 2.926489 2.926544 3.881541 4.805672 4.805671 20 O 3.679222 3.181913 3.393516 4.124083 4.539833 21 O 3.181894 3.679286 4.260217 4.539816 4.124098 22 H 4.158543 3.612882 3.061169 3.116717 3.767013 23 H 3.612883 4.158587 4.196961 3.766974 3.116746 6 7 8 9 10 6 C 0.000000 7 H 2.127531 0.000000 8 H 3.390809 2.452908 0.000000 9 H 3.930491 4.302547 2.490237 0.000000 10 H 3.321195 4.774332 4.148115 2.501949 0.000000 11 H 2.134610 4.148149 4.774410 4.206251 2.277956 12 H 1.088708 2.490237 4.302548 5.018793 4.206183 13 H 3.311052 4.744693 4.117572 2.513277 1.766282 14 H 2.126922 4.117533 4.744609 4.205625 2.877679 15 C 3.682880 4.181687 3.766553 3.524892 2.933875 16 C 3.120906 3.766503 4.181764 4.379167 3.416466 17 C 4.101338 3.429829 3.429932 4.585972 4.847178 18 H 5.139966 4.383382 4.383483 5.532107 5.782214 19 H 3.881476 2.699029 2.699146 4.397014 5.072319 20 O 4.260159 4.041281 3.256895 3.627760 3.945079 21 O 3.393468 3.256836 4.041390 4.987471 4.569503 22 H 4.196927 4.931268 4.147631 3.216020 2.442223 23 H 3.061148 4.147612 4.931341 4.990046 3.545665 11 12 13 14 15 11 H 0.000000 12 H 2.501918 0.000000 13 H 2.877615 4.205693 0.000000 14 H 1.766283 2.513310 2.265669 0.000000 15 C 3.416600 4.379091 4.389554 4.724062 0.000000 16 C 2.933995 3.524810 4.724023 4.389600 1.345382 17 C 4.847282 4.585862 5.876801 5.876793 2.289100 18 H 5.782324 5.531995 6.918069 6.918069 2.998835 19 H 5.072403 4.396903 5.793288 5.793249 2.990033 20 O 4.569623 4.987377 5.146789 5.637174 1.403878 21 O 3.945175 3.627655 5.637170 5.146803 2.260768 22 H 3.545803 4.989990 4.057841 4.799844 1.067154 23 H 2.442326 3.215956 4.799789 4.057911 2.245280 16 17 18 19 20 16 C 0.000000 17 C 2.289100 0.000000 18 H 2.998835 1.097204 0.000000 19 H 2.990033 1.097730 1.867845 0.000000 20 O 2.260768 1.458089 2.082028 2.083598 0.000000 21 O 1.403879 1.458089 2.082028 2.083599 2.334055 22 H 2.245281 3.259264 3.904797 3.890510 2.064306 23 H 1.067154 3.259265 3.904798 3.890510 3.321387 21 22 23 21 O 0.000000 22 H 3.321387 0.000000 23 H 2.064307 2.900638 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): 1.7830387 0.8829979 0.8433547 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 368.4177261912 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542137862608E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892155 0.000001018 0.000454719 2 6 0.000892154 -0.000001052 0.000454720 3 6 0.000972078 0.000002785 0.000514989 4 6 0.000760974 0.000000344 0.000360197 5 6 0.000761080 -0.000000381 0.000360263 6 6 0.000972111 -0.000002826 0.000515016 7 1 0.000079774 0.000000648 0.000041897 8 1 0.000079777 -0.000000651 0.000041899 9 1 0.000095190 -0.000000722 0.000053234 10 1 0.000039623 -0.000002429 0.000039439 11 1 0.000039648 0.000002415 0.000039438 12 1 0.000095194 0.000000717 0.000053238 13 1 0.000062819 0.000001127 0.000006185 14 1 0.000062835 -0.000001122 0.000006206 15 6 -0.001311105 -0.000000405 -0.000781857 16 6 -0.001311075 0.000000470 -0.000781851 17 6 -0.000365544 0.000000009 0.000036375 18 1 -0.000016898 0.000000000 0.000089523 19 1 0.000044750 -0.000000001 -0.000048894 20 8 -0.001292955 -0.000012796 -0.000645018 21 8 -0.001292877 0.000012844 -0.000644999 22 1 -0.000129858 -0.000001323 -0.000082360 23 1 -0.000129851 0.000001329 -0.000082358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311105 RMS 0.000465149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423197 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73488 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744573 -0.730947 1.490425 2 6 0 0.744640 0.731046 1.490387 3 6 0 1.423810 1.421006 0.561984 4 6 0 2.249068 0.771513 -0.509089 5 6 0 2.249055 -0.771656 -0.509004 6 6 0 1.423699 -1.421019 0.562073 7 1 0 0.160551 -1.226279 2.262942 8 1 0 0.160682 1.226472 2.262892 9 1 0 1.417681 2.509440 0.537901 10 1 0 1.905093 1.138615 -1.497883 11 1 0 1.905163 -1.138861 -1.497788 12 1 0 1.417469 -2.509453 0.538046 13 1 0 3.295048 1.132951 -0.407716 14 1 0 3.295021 -1.133103 -0.407496 15 6 0 -1.001664 0.672672 -1.297340 16 6 0 -1.001690 -0.672711 -1.297306 17 6 0 -2.432078 0.000050 0.358394 18 1 0 -3.516993 0.000068 0.195041 19 1 0 -2.091282 0.000069 1.401964 20 8 0 -1.868257 1.167034 -0.309720 21 8 0 -1.868304 -1.166989 -0.309663 22 1 0 -0.514757 1.450208 -1.842487 23 1 0 -0.514813 -1.450292 -1.842413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440137 1.341361 0.000000 4 C 2.918724 2.502568 1.500030 0.000000 5 C 2.502567 2.918722 2.576007 1.543169 0.000000 6 C 1.341361 2.440137 2.842025 2.576008 1.500030 7 H 1.087759 2.183832 3.390753 4.004652 3.500317 8 H 2.183832 1.087759 2.127539 3.500317 4.004650 9 H 3.443906 2.126711 1.088718 2.192666 3.542991 10 H 3.711072 3.231489 2.134111 1.109413 2.178378 11 H 3.231529 3.711139 3.320735 2.178376 1.109412 12 H 2.126712 3.443906 3.930538 3.542991 2.192667 13 H 3.685374 3.204513 2.127164 1.111301 2.175291 14 H 3.204468 3.685301 3.311313 2.175292 1.111301 15 C 3.576468 3.290046 3.146428 3.346396 3.643450 16 C 3.290026 3.576512 3.704546 3.643418 3.346424 17 C 3.450646 3.450696 4.114418 4.822946 4.822957 18 H 4.513684 4.513731 5.154148 5.859896 5.859910 19 H 2.929895 2.929949 3.883362 4.804778 4.804778 20 O 3.697260 3.202765 3.414978 4.141081 4.555271 21 O 3.202745 3.697323 4.277324 4.555251 4.141096 22 H 4.177517 3.634738 3.088750 3.142818 3.788603 23 H 3.634738 4.177561 4.217077 3.788563 3.142848 6 7 8 9 10 6 C 0.000000 7 H 2.127539 0.000000 8 H 3.390753 2.452752 0.000000 9 H 3.930538 4.302528 2.490311 0.000000 10 H 3.320676 4.772836 4.146579 2.502228 0.000000 11 H 2.134116 4.146614 4.772916 4.206159 2.277476 12 H 1.088718 2.490311 4.302528 5.018894 4.206090 13 H 3.311374 4.745889 4.118876 2.512652 1.766486 14 H 2.127158 4.118837 4.745802 4.205508 2.877768 15 C 3.704503 4.199091 3.785894 3.548951 2.950687 16 C 3.146390 3.785844 4.199168 4.398571 3.430819 17 C 4.114357 3.442806 3.442909 4.598902 4.853158 18 H 5.154089 4.393686 4.393787 5.546666 5.793211 19 H 3.883298 2.704804 2.704922 4.399587 5.067190 20 O 4.277267 4.057413 3.276958 3.649370 3.956097 21 O 3.414929 3.276899 4.057521 5.003219 4.578887 22 H 4.217044 4.947138 4.166582 3.243846 2.464045 23 H 3.088728 4.166562 4.947210 5.007984 3.560490 11 12 13 14 15 11 H 0.000000 12 H 2.502197 0.000000 13 H 2.877702 4.205577 0.000000 14 H 1.766486 2.512685 2.266054 0.000000 15 C 3.430958 4.398496 4.411918 4.744907 0.000000 16 C 2.950811 3.548869 4.744865 4.411966 1.345383 17 C 4.853266 4.598793 5.888154 5.888147 2.289095 18 H 5.793324 5.546555 6.931857 6.931858 3.001079 19 H 5.067277 4.399477 5.794042 5.794004 2.987625 20 O 4.579012 5.003125 5.164347 5.653284 1.403841 21 O 3.956196 3.649264 5.653278 5.164363 2.260735 22 H 3.560633 5.007929 4.083361 4.821525 1.067157 23 H 2.464151 3.243782 4.821467 4.083433 2.245241 16 17 18 19 20 16 C 0.000000 17 C 2.289096 0.000000 18 H 3.001079 1.097144 0.000000 19 H 2.987625 1.097807 1.867971 0.000000 20 O 2.260735 1.458123 2.082048 2.083605 0.000000 21 O 1.403841 1.458123 2.082048 2.083606 2.334023 22 H 2.245241 3.259286 3.907408 3.887775 2.064345 23 H 1.067157 3.259287 3.907409 3.887774 3.321349 21 22 23 21 O 0.000000 22 H 3.321349 0.000000 23 H 2.064346 2.900500 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): 1.7795274 0.8750793 0.8369077 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 367.8881191962 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544877152322E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817043 0.000001010 0.000418163 2 6 0.000817055 -0.000001044 0.000418173 3 6 0.000861629 0.000002048 0.000450995 4 6 0.000683681 0.000000320 0.000320737 5 6 0.000683798 -0.000000353 0.000320814 6 6 0.000861647 -0.000002086 0.000451012 7 1 0.000073529 0.000000586 0.000038783 8 1 0.000073534 -0.000000589 0.000038787 9 1 0.000082507 -0.000000502 0.000045339 10 1 0.000037515 -0.000001942 0.000034580 11 1 0.000037545 0.000001927 0.000034579 12 1 0.000082507 0.000000498 0.000045340 13 1 0.000056441 0.000000905 0.000007062 14 1 0.000056458 -0.000000897 0.000007089 15 6 -0.001171563 -0.000000297 -0.000690657 16 6 -0.001171529 0.000000358 -0.000690646 17 6 -0.000350773 0.000000008 0.000008774 18 1 -0.000015358 0.000000000 0.000074340 19 1 0.000033809 0.000000000 -0.000045778 20 8 -0.001158705 -0.000011908 -0.000571212 21 8 -0.001158627 0.000011952 -0.000571191 22 1 -0.000116075 -0.000001273 -0.000072542 23 1 -0.000116068 0.000001279 -0.000072541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171563 RMS 0.000416456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005538971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99275 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753929 -0.730941 1.495191 2 6 0 0.753997 0.731039 1.495153 3 6 0 1.433524 1.421008 0.567063 4 6 0 2.256817 0.771504 -0.505452 5 6 0 2.256806 -0.771648 -0.505366 6 6 0 1.433413 -1.421021 0.567152 7 1 0 0.170615 -1.226200 2.268288 8 1 0 0.170747 1.226393 2.268238 9 1 0 1.428677 2.509478 0.543901 10 1 0 1.910072 1.138398 -1.493415 11 1 0 1.910147 -1.138645 -1.493320 12 1 0 1.428466 -2.509492 0.544046 13 1 0 3.302938 1.133127 -0.406653 14 1 0 3.302912 -1.133277 -0.406429 15 6 0 -1.014893 0.672673 -1.305168 16 6 0 -1.014919 -0.672711 -1.305134 17 6 0 -2.436201 0.000050 0.358370 18 1 0 -3.522425 0.000068 0.204359 19 1 0 -2.086223 0.000069 1.398974 20 8 0 -1.878063 1.167017 -0.314595 21 8 0 -1.878110 -1.166972 -0.314538 22 1 0 -0.530144 1.450141 -1.852340 23 1 0 -0.530198 -1.450225 -1.852266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341329 0.000000 4 C 2.918662 2.502504 1.499985 0.000000 5 C 2.502503 2.918661 2.575973 1.543152 0.000000 6 C 1.341329 2.440114 2.842029 2.575974 1.499985 7 H 1.087757 2.183772 3.390695 4.004584 3.500280 8 H 2.183771 1.087757 2.127552 3.500281 4.004583 9 H 3.443916 2.126716 1.088728 2.192604 3.542958 10 H 3.709833 3.230169 2.133668 1.109465 2.178243 11 H 3.230210 3.709902 3.320267 2.178241 1.109465 12 H 2.126716 3.443916 3.930571 3.542958 2.192604 13 H 3.686354 3.205564 2.127371 1.111261 2.175387 14 H 3.205518 3.686280 3.311596 2.175388 1.111262 15 C 3.597342 3.312729 3.171750 3.369481 3.664664 16 C 3.312708 3.597386 3.726078 3.664629 3.369511 17 C 3.464627 3.464676 4.127644 4.833813 4.833826 18 H 4.526348 4.526395 5.168371 5.873549 5.873565 19 H 2.934296 2.934351 3.885841 4.804575 4.804576 20 O 3.715502 3.223818 3.436342 4.158136 4.570772 21 O 3.223797 3.715564 4.294390 4.570751 4.158152 22 H 4.196656 3.656751 3.116144 3.168881 3.810220 23 H 3.656750 4.196699 4.237138 3.810176 3.168911 6 7 8 9 10 6 C 0.000000 7 H 2.127551 0.000000 8 H 3.390695 2.452593 0.000000 9 H 3.930571 4.302502 2.490389 0.000000 10 H 3.320206 4.771524 4.145242 2.502451 0.000000 11 H 2.133672 4.145278 4.771607 4.206054 2.277043 12 H 1.088728 2.490388 4.302502 5.018970 4.205983 13 H 3.311660 4.746912 4.119995 2.512120 1.766679 14 H 2.127365 4.119955 4.746824 4.205419 2.877855 15 C 3.726036 4.216721 3.805467 3.572666 2.967787 16 C 3.171712 3.805415 4.216798 4.417740 3.445452 17 C 4.127584 3.456438 3.456543 4.611826 4.859530 18 H 5.168312 4.404780 4.404882 5.561101 5.804331 19 H 3.885777 2.711598 2.711716 4.402591 5.062813 20 O 4.294333 4.073801 3.297298 3.670661 3.967418 21 O 3.436293 3.297237 4.073910 5.018770 4.588552 22 H 4.237106 4.963208 4.185746 3.271260 2.486094 23 H 3.116121 4.185724 4.963281 5.025740 3.575564 11 12 13 14 15 11 H 0.000000 12 H 2.502418 0.000000 13 H 2.877788 4.205490 0.000000 14 H 1.766680 2.512154 2.266404 0.000000 15 C 3.445597 4.417666 4.434300 4.765777 0.000000 16 C 2.967915 3.572585 4.765733 4.434350 1.345384 17 C 4.859643 4.611716 5.899732 5.899726 2.289082 18 H 5.804448 5.560989 6.945699 6.945701 3.003129 19 H 5.062905 4.402481 5.795443 5.795406 2.985385 20 O 4.588683 5.018677 5.181930 5.669418 1.403807 21 O 3.967521 3.670554 5.669409 5.181947 2.260705 22 H 3.575714 5.025685 4.108896 4.843246 1.067162 23 H 2.486204 3.271196 4.843185 4.108970 2.245204 16 17 18 19 20 16 C 0.000000 17 C 2.289082 0.000000 18 H 3.003129 1.097088 0.000000 19 H 2.985385 1.097880 1.868096 0.000000 20 O 2.260705 1.458154 2.082068 2.083607 0.000000 21 O 1.403807 1.458154 2.082068 2.083607 2.333990 22 H 2.245205 3.259303 3.909791 3.885245 2.064389 23 H 1.067162 3.259303 3.909792 3.885245 3.321314 21 22 23 21 O 0.000000 22 H 3.321314 0.000000 23 H 2.064390 2.900366 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): 1.7761063 0.8672133 0.8304620 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 367.3599373846 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547324838507E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743119 0.000000923 0.000381302 2 6 0.000743144 -0.000000956 0.000381321 3 6 0.000764452 0.000001553 0.000396118 4 6 0.000611580 0.000000343 0.000284293 5 6 0.000611712 -0.000000372 0.000284384 6 6 0.000764455 -0.000001587 0.000396123 7 1 0.000067192 0.000000524 0.000035513 8 1 0.000067199 -0.000000527 0.000035518 9 1 0.000071960 -0.000000375 0.000038968 10 1 0.000034821 -0.000001580 0.000030396 11 1 0.000034856 0.000001562 0.000030394 12 1 0.000071958 0.000000371 0.000038967 13 1 0.000050446 0.000000717 0.000007146 14 1 0.000050466 -0.000000708 0.000007178 15 6 -0.001044899 -0.000000197 -0.000609475 16 6 -0.001044868 0.000000254 -0.000609465 17 6 -0.000334463 0.000000008 -0.000013216 18 1 -0.000014271 0.000000000 0.000060958 19 1 0.000024422 0.000000000 -0.000042217 20 8 -0.001033059 -0.000010868 -0.000503310 21 8 -0.001032978 0.000010910 -0.000503285 22 1 -0.000103626 -0.000001228 -0.000063806 23 1 -0.000103619 0.000001234 -0.000063804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044899 RMS 0.000371791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005594905 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25062 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763448 -0.730935 1.500047 2 6 0 0.763516 0.731033 1.500009 3 6 0 1.443194 1.421007 0.572074 4 6 0 2.264582 0.771497 -0.501842 5 6 0 2.264572 -0.771641 -0.501754 6 6 0 1.443083 -1.421020 0.572163 7 1 0 0.180894 -1.226120 2.273761 8 1 0 0.181027 1.226312 2.273713 9 1 0 1.439462 2.509508 0.549709 10 1 0 1.915208 1.138199 -1.489005 11 1 0 1.915289 -1.138450 -1.488909 12 1 0 1.439250 -2.509522 0.549854 13 1 0 3.310834 1.133289 -0.405491 14 1 0 3.310811 -1.133437 -0.405261 15 6 0 -1.028115 0.672675 -1.312918 16 6 0 -1.028140 -0.672712 -1.312884 17 6 0 -2.440602 0.000051 0.358089 18 1 0 -3.527986 0.000068 0.212888 19 1 0 -2.081987 0.000070 1.395819 20 8 0 -1.887855 1.167001 -0.319403 21 8 0 -1.887901 -1.166955 -0.319346 22 1 0 -0.545521 1.450077 -1.862098 23 1 0 -0.545574 -1.450160 -1.862024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440091 1.341302 0.000000 4 C 2.918606 2.502448 1.499945 0.000000 5 C 2.502447 2.918605 2.575942 1.543138 0.000000 6 C 1.341302 2.440091 2.842028 2.575942 1.499945 7 H 1.087755 2.183710 3.390638 4.004523 3.500251 8 H 2.183710 1.087755 2.127568 3.500251 4.004522 9 H 3.443923 2.126722 1.088737 2.192547 3.542925 10 H 3.708726 3.228992 2.133266 1.109515 2.178121 11 H 3.229035 3.708798 3.319841 2.178119 1.109514 12 H 2.126722 3.443923 3.930594 3.542925 2.192548 13 H 3.687219 3.206489 2.127556 1.111225 2.175475 14 H 3.206441 3.687142 3.311851 2.175476 1.111226 15 C 3.618368 3.335552 3.196961 3.392559 3.685895 16 C 3.335530 3.618411 3.747562 3.685858 3.392591 17 C 3.479129 3.479179 4.141108 4.844931 4.844946 18 H 4.539554 4.539602 5.182733 5.887256 5.887273 19 H 2.939681 2.939736 3.889025 4.805088 4.805091 20 O 3.733894 3.245011 3.457620 4.175217 4.586309 21 O 3.244988 3.733955 4.311423 4.586285 4.175234 22 H 4.215950 3.678909 3.143410 3.194909 3.831865 23 H 3.678905 4.215992 4.257186 3.831818 3.194940 6 7 8 9 10 6 C 0.000000 7 H 2.127568 0.000000 8 H 3.390638 2.452432 0.000000 9 H 3.930594 4.302472 2.490469 0.000000 10 H 3.319777 4.770353 4.144055 2.502634 0.000000 11 H 2.133271 4.144093 4.770439 4.205945 2.276649 12 H 1.088737 2.490469 4.302472 5.019029 4.205871 13 H 3.311917 4.747813 4.120980 2.511656 1.766862 14 H 2.127550 4.120938 4.747722 4.205349 2.877940 15 C 3.747521 4.234548 3.825240 3.596147 2.985108 16 C 3.196922 3.825186 4.234626 4.436760 3.460306 17 C 4.141048 3.470668 3.470774 4.624823 4.866232 18 H 5.182674 4.416620 4.416725 5.575507 5.815509 19 H 3.888962 2.719366 2.719485 4.406108 5.059162 20 O 4.311368 4.090385 3.317837 3.691710 3.978955 21 O 3.457570 3.317773 4.090494 5.034181 4.598421 22 H 4.257156 4.979463 4.205101 3.298388 2.508317 23 H 3.143386 4.205077 4.979535 5.043391 3.590849 11 12 13 14 15 11 H 0.000000 12 H 2.502600 0.000000 13 H 2.877870 4.205423 0.000000 14 H 1.766862 2.511692 2.266726 0.000000 15 C 3.460458 4.436686 4.456688 4.786665 0.000000 16 C 2.985242 3.596064 4.786617 4.456742 1.345387 17 C 4.866351 4.624714 5.911539 5.911535 2.289062 18 H 5.815633 5.575395 6.959601 6.959604 3.004970 19 H 5.059259 4.405997 5.797535 5.797499 2.983337 20 O 4.598559 5.034089 5.199511 5.685553 1.403774 21 O 3.979063 3.691602 5.685542 5.199530 2.260676 22 H 3.591006 5.043338 4.134433 4.864999 1.067169 23 H 2.508431 3.298322 4.864934 4.134511 2.245171 16 17 18 19 20 16 C 0.000000 17 C 2.289063 0.000000 18 H 3.004970 1.097037 0.000000 19 H 2.983337 1.097948 1.868219 0.000000 20 O 2.260676 1.458183 2.082090 2.083604 0.000000 21 O 1.403774 1.458183 2.082090 2.083604 2.333956 22 H 2.245171 3.259316 3.911930 3.882947 2.064437 23 H 1.067169 3.259316 3.911931 3.882947 3.321284 21 22 23 21 O 0.000000 22 H 3.321284 0.000000 23 H 2.064438 2.900238 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): 1.7727725 0.8594048 0.8240233 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 366.8334430791 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549506094861E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.10D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671613 0.000000803 0.000345076 2 6 0.000671653 -0.000000833 0.000345107 3 6 0.000677974 0.000001208 0.000348324 4 6 0.000544875 0.000000389 0.000250997 5 6 0.000545023 -0.000000416 0.000251102 6 6 0.000677964 -0.000001240 0.000348321 7 1 0.000060937 0.000000463 0.000032217 8 1 0.000060948 -0.000000467 0.000032225 9 1 0.000063004 -0.000000303 0.000033706 10 1 0.000031876 -0.000001305 0.000026756 11 1 0.000031916 0.000001286 0.000026754 12 1 0.000062999 0.000000299 0.000033703 13 1 0.000044867 0.000000561 0.000006792 14 1 0.000044889 -0.000000549 0.000006829 15 6 -0.000929739 -0.000000104 -0.000536945 16 6 -0.000929707 0.000000158 -0.000536934 17 6 -0.000316343 0.000000007 -0.000029828 18 1 -0.000013415 -0.000000001 0.000049437 19 1 0.000016625 0.000000001 -0.000038453 20 8 -0.000916672 -0.000009776 -0.000441606 21 8 -0.000916593 0.000009814 -0.000441579 22 1 -0.000092350 -0.000001190 -0.000056002 23 1 -0.000092344 0.000001195 -0.000056000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929739 RMS 0.000330881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609167 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.50850 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773101 -0.730929 1.504975 2 6 0 0.773170 0.731026 1.504938 3 6 0 1.452840 1.421004 0.577033 4 6 0 2.272355 0.771490 -0.498260 5 6 0 2.272348 -0.771635 -0.498170 6 6 0 1.452729 -1.421018 0.577122 7 1 0 0.191347 -1.226040 2.279335 8 1 0 0.191483 1.226231 2.279288 9 1 0 1.450100 2.509531 0.555376 10 1 0 1.920456 1.138017 -1.484644 11 1 0 1.920545 -1.138271 -1.484547 12 1 0 1.449886 -2.509545 0.555520 13 1 0 3.318733 1.133439 -0.404271 14 1 0 3.318713 -1.133584 -0.404034 15 6 0 -1.041333 0.672678 -1.320601 16 6 0 -1.041358 -0.672714 -1.320567 17 6 0 -2.445271 0.000051 0.357562 18 1 0 -3.533683 0.000068 0.220641 19 1 0 -2.078563 0.000070 1.392527 20 8 0 -1.897616 1.166984 -0.324140 21 8 0 -1.897661 -1.166938 -0.324082 22 1 0 -0.560897 1.450016 -1.871776 23 1 0 -0.560948 -1.450099 -1.871701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440069 1.341278 0.000000 4 C 2.918557 2.502397 1.499910 0.000000 5 C 2.502397 2.918556 2.575912 1.543125 0.000000 6 C 1.341278 2.440069 2.842023 2.575913 1.499910 7 H 1.087753 2.183648 3.390581 4.004467 3.500227 8 H 2.183647 1.087753 2.127588 3.500227 4.004466 9 H 3.443929 2.126730 1.088745 2.192496 3.542895 10 H 3.707722 3.227926 2.132899 1.109562 2.178010 11 H 3.227971 3.707798 3.319451 2.178009 1.109562 12 H 2.126730 3.443929 3.930610 3.542894 2.192496 13 H 3.687998 3.207320 2.127724 1.111192 2.175556 14 H 3.207271 3.687917 3.312084 2.175558 1.111193 15 C 3.639528 3.358496 3.222096 3.415631 3.707143 16 C 3.358473 3.639571 3.769027 3.707102 3.415665 17 C 3.494110 3.494161 4.154821 4.856289 4.856305 18 H 4.553269 4.553318 5.197257 5.901015 5.901034 19 H 2.946013 2.946068 3.892928 4.806314 4.806318 20 O 3.752395 3.266296 3.478821 4.192302 4.601862 21 O 3.266271 3.752456 4.328431 4.601834 4.192320 22 H 4.235389 3.701199 3.170590 3.220910 3.853544 23 H 3.701194 4.235430 4.277251 3.853493 3.220942 6 7 8 9 10 6 C 0.000000 7 H 2.127588 0.000000 8 H 3.390581 2.452271 0.000000 9 H 3.930610 4.302439 2.490551 0.000000 10 H 3.319384 4.769289 4.142983 2.502792 0.000000 11 H 2.132904 4.143023 4.769380 4.205837 2.276288 12 H 1.088745 2.490551 4.302439 5.019076 4.205760 13 H 3.312153 4.748623 4.121867 2.511243 1.767033 14 H 2.127718 4.121824 4.748528 4.205291 2.878023 15 C 3.768986 4.252548 3.845186 3.619469 3.002606 16 C 3.222057 3.845130 4.252628 4.455694 3.475343 17 C 4.154761 3.485436 3.485544 4.637945 4.873218 18 H 5.197197 4.429155 4.429262 5.589950 5.826710 19 H 3.892865 2.728051 2.728172 4.410179 5.056203 20 O 4.328376 4.107118 3.338515 3.712571 3.990649 21 O 3.478770 3.338447 4.107228 5.049493 4.608442 22 H 4.277222 4.995885 4.224628 3.325318 2.530676 23 H 3.170564 4.224601 4.995959 5.060996 3.606317 11 12 13 14 15 11 H 0.000000 12 H 2.502756 0.000000 13 H 2.877949 4.205368 0.000000 14 H 1.767033 2.511280 2.267023 0.000000 15 C 3.475504 4.455620 4.479077 4.807564 0.000000 16 C 3.002748 3.619385 4.807512 4.479135 1.345392 17 C 4.873345 4.637834 5.923571 5.923569 2.289039 18 H 5.826841 5.589836 6.973567 6.973572 3.006599 19 H 5.056307 4.410068 5.800328 5.800292 2.981495 20 O 4.608590 5.049401 5.217072 5.701674 1.403743 21 O 3.990764 3.712462 5.701661 5.217094 2.260649 22 H 3.606484 5.060943 4.159966 4.886781 1.067178 23 H 2.530797 3.325250 4.886711 4.160048 2.245141 16 17 18 19 20 16 C 0.000000 17 C 2.289039 0.000000 18 H 3.006599 1.096991 0.000000 19 H 2.981495 1.098010 1.868339 0.000000 20 O 2.260649 1.458210 2.082112 2.083597 0.000000 21 O 1.403743 1.458211 2.082112 2.083598 2.333923 22 H 2.245141 3.259327 3.913823 3.880893 2.064486 23 H 1.067178 3.259328 3.913825 3.880892 3.321257 21 22 23 21 O 0.000000 22 H 3.321257 0.000000 23 H 2.064487 2.900115 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): 1.7695231 0.8516579 0.8175968 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 366.3088899487 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551444048447E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603371 0.000000665 0.000310155 2 6 0.000603424 -0.000000696 0.000310194 3 6 0.000600284 0.000000959 0.000306124 4 6 0.000483588 0.000000442 0.000220847 5 6 0.000483754 -0.000000465 0.000220966 6 6 0.000600257 -0.000000990 0.000306109 7 1 0.000054887 0.000000401 0.000028991 8 1 0.000054901 -0.000000404 0.000029000 9 1 0.000055239 -0.000000263 0.000029247 10 1 0.000028909 -0.000001096 0.000023561 11 1 0.000028955 0.000001073 0.000023558 12 1 0.000055232 0.000000259 0.000029242 13 1 0.000039719 0.000000428 0.000006243 14 1 0.000039744 -0.000000414 0.000006288 15 6 -0.000824938 -0.000000026 -0.000471970 16 6 -0.000824904 0.000000077 -0.000471957 17 6 -0.000296406 0.000000008 -0.000041520 18 1 -0.000012618 -0.000000001 0.000039729 19 1 0.000010358 0.000000001 -0.000034686 20 8 -0.000809805 -0.000008710 -0.000386065 21 8 -0.000809725 0.000008745 -0.000386037 22 1 -0.000082117 -0.000001158 -0.000049010 23 1 -0.000082110 0.000001163 -0.000049007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824938 RMS 0.000293474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005605882 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76637 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782868 -0.730923 1.509961 2 6 0 0.782938 0.731020 1.509924 3 6 0 1.462472 1.421001 0.581952 4 6 0 2.280134 0.771484 -0.494704 5 6 0 2.280130 -0.771630 -0.494613 6 6 0 1.462360 -1.421015 0.582041 7 1 0 0.201943 -1.225960 2.284987 8 1 0 0.202082 1.226150 2.284942 9 1 0 1.460630 2.509549 0.560934 10 1 0 1.925789 1.137849 -1.480324 11 1 0 1.925889 -1.138107 -1.480227 12 1 0 1.460415 -2.509564 0.561077 13 1 0 3.326633 1.133578 -0.403016 14 1 0 3.326617 -1.133720 -0.402769 15 6 0 -1.054551 0.672680 -1.328224 16 6 0 -1.054576 -0.672716 -1.328190 17 6 0 -2.450193 0.000051 0.356810 18 1 0 -3.539513 0.000068 0.227656 19 1 0 -2.075914 0.000070 1.389122 20 8 0 -1.907341 1.166969 -0.328804 21 8 0 -1.907385 -1.166923 -0.328746 22 1 0 -0.576279 1.449959 -1.881381 23 1 0 -0.576329 -1.450040 -1.881306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341258 0.000000 4 C 2.918513 2.502353 1.499878 0.000000 5 C 2.502353 2.918512 2.575885 1.543114 0.000000 6 C 1.341258 2.440049 2.842015 2.575886 1.499878 7 H 1.087750 2.183586 3.390525 4.004416 3.500208 8 H 2.183585 1.087750 2.127610 3.500209 4.004415 9 H 3.443933 2.126738 1.088753 2.192448 3.542865 10 H 3.706802 3.226950 2.132562 1.109608 2.177910 11 H 3.226999 3.706883 3.319092 2.177908 1.109607 12 H 2.126738 3.443933 3.930621 3.542865 2.192449 13 H 3.688710 3.208080 2.127879 1.111161 2.175632 14 H 3.208028 3.688625 3.312297 2.175634 1.111161 15 C 3.660807 3.381546 3.247177 3.438698 3.728410 16 C 3.381521 3.660850 3.790491 3.728365 3.438735 17 C 3.509524 3.509576 4.168780 4.867872 4.867891 18 H 4.567453 4.567503 5.211950 5.914827 5.914849 19 H 2.953234 2.953289 3.897530 4.808226 4.808233 20 O 3.770978 3.287639 3.499949 4.209380 4.617420 21 O 3.287613 3.771038 4.345417 4.617389 4.209400 22 H 4.254965 3.723614 3.197711 3.246890 3.875262 23 H 3.723605 4.255006 4.297351 3.875205 3.246924 6 7 8 9 10 6 C 0.000000 7 H 2.127610 0.000000 8 H 3.390525 2.452110 0.000000 9 H 3.930621 4.302404 2.490635 0.000000 10 H 3.319021 4.768313 4.142004 2.502932 0.000000 11 H 2.132568 4.142046 4.768409 4.205734 2.275956 12 H 1.088753 2.490634 4.302404 5.019113 4.205652 13 H 3.312370 4.749365 4.122682 2.510868 1.767194 14 H 2.127873 4.122636 4.749263 4.205240 2.878102 15 C 3.790450 4.270703 3.865285 3.642683 3.020256 16 C 3.247137 3.865225 4.270785 4.474579 3.490540 17 C 4.168720 3.500684 3.500796 4.651213 4.880457 18 H 5.211890 4.442325 4.442436 5.604462 5.837916 19 H 3.897467 2.737582 2.737706 4.414808 5.053899 20 O 4.345363 4.123965 3.359291 3.733280 4.002466 21 O 3.499896 3.359218 4.124077 5.064731 4.618585 22 H 4.297323 5.012464 4.244312 3.352109 2.553156 23 H 3.197682 4.244281 5.012539 5.078591 3.621954 11 12 13 14 15 11 H 0.000000 12 H 2.502895 0.000000 13 H 2.878024 4.205322 0.000000 14 H 1.767194 2.510908 2.267299 0.000000 15 C 3.490714 4.474505 4.501467 4.828477 0.000000 16 C 3.020410 3.642597 4.828419 4.501531 1.345397 17 C 4.880594 4.651101 5.935817 5.935817 2.289014 18 H 5.838058 5.604346 6.987599 6.987607 3.008023 19 H 5.054012 4.414696 5.803801 5.803766 2.979858 20 O 4.618745 5.064638 5.234606 5.717776 1.403713 21 O 4.002590 3.733168 5.717758 5.234631 2.260624 22 H 3.622134 5.078538 4.185496 4.908593 1.067188 23 H 2.553285 3.352037 4.908517 4.185585 2.245114 16 17 18 19 20 16 C 0.000000 17 C 2.289014 0.000000 18 H 3.008024 1.096950 0.000000 19 H 2.979858 1.098067 1.868455 0.000000 20 O 2.260624 1.458236 2.082137 2.083588 0.000000 21 O 1.403714 1.458237 2.082136 2.083589 2.333892 22 H 2.245114 3.259339 3.915479 3.879082 2.064535 23 H 1.067188 3.259339 3.915481 3.879081 3.321233 21 22 23 21 O 0.000000 22 H 3.321233 0.000000 23 H 2.064536 2.899999 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): 1.7663560 0.8439764 0.8111874 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 365.7865244892 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553160013604E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538921 0.000000533 0.000276959 2 6 0.000538988 -0.000000562 0.000277009 3 6 0.000530000 0.000000773 0.000268470 4 6 0.000427595 0.000000490 0.000193728 5 6 0.000427786 -0.000000510 0.000193865 6 6 0.000529954 -0.000000803 0.000268444 7 1 0.000049119 0.000000342 0.000025890 8 1 0.000049136 -0.000000345 0.000025902 9 1 0.000048392 -0.000000239 0.000025389 10 1 0.000026056 -0.000000930 0.000020731 11 1 0.000026109 0.000000905 0.000020725 12 1 0.000048381 0.000000235 0.000025381 13 1 0.000035005 0.000000316 0.000005647 14 1 0.000035035 -0.000000300 0.000005699 15 6 -0.000729564 0.000000040 -0.000413667 16 6 -0.000729526 0.000000009 -0.000413651 17 6 -0.000274885 0.000000006 -0.000048908 18 1 -0.000011763 -0.000000001 0.000031708 19 1 0.000005492 0.000000001 -0.000031066 20 8 -0.000712342 -0.000007731 -0.000336409 21 8 -0.000712261 0.000007766 -0.000336380 22 1 -0.000072819 -0.000001133 -0.000042734 23 1 -0.000072811 0.000001137 -0.000042731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729564 RMS 0.000259329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005610985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02425 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792728 -0.730918 1.514991 2 6 0 0.792799 0.731014 1.514956 3 6 0 1.472095 1.420996 0.586836 4 6 0 2.287920 0.771479 -0.491173 5 6 0 2.287920 -0.771625 -0.491079 6 6 0 1.471982 -1.421011 0.586924 7 1 0 0.212654 -1.225880 2.290698 8 1 0 0.212797 1.226070 2.290656 9 1 0 1.471075 2.509564 0.566401 10 1 0 1.931201 1.137693 -1.476040 11 1 0 1.931314 -1.137957 -1.475942 12 1 0 1.470857 -2.509580 0.566541 13 1 0 3.334535 1.133709 -0.401732 14 1 0 3.334525 -1.133846 -0.401472 15 6 0 -1.067773 0.672684 -1.335795 16 6 0 -1.067797 -0.672719 -1.335760 17 6 0 -2.455346 0.000051 0.355854 18 1 0 -3.545471 0.000068 0.233991 19 1 0 -2.073984 0.000070 1.385625 20 8 0 -1.917024 1.166956 -0.333398 21 8 0 -1.917067 -1.166909 -0.333340 22 1 0 -0.591673 1.449905 -1.890924 23 1 0 -0.591721 -1.449985 -1.890848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440029 1.341239 0.000000 4 C 2.918474 2.502314 1.499849 0.000000 5 C 2.502314 2.918473 2.575861 1.543104 0.000000 6 C 1.341239 2.440029 2.842007 2.575861 1.499849 7 H 1.087747 2.183524 3.390470 4.004370 3.500194 8 H 2.183524 1.087747 2.127634 3.500195 4.004369 9 H 3.443937 2.126747 1.088760 2.192404 3.542838 10 H 3.705954 3.226051 2.132252 1.109651 2.177818 11 H 3.226103 3.706041 3.318762 2.177816 1.109650 12 H 2.126748 3.443937 3.930628 3.542837 2.192405 13 H 3.689369 3.208781 2.128023 1.111131 2.175703 14 H 3.208725 3.689277 3.312494 2.175705 1.111132 15 C 3.682192 3.404689 3.272218 3.461766 3.749700 16 C 3.404662 3.682236 3.811964 3.749650 3.461807 17 C 3.525323 3.525376 4.182969 4.879665 4.879688 18 H 4.582060 4.582111 5.226806 5.928692 5.928717 19 H 2.961269 2.961325 3.902789 4.810784 4.810793 20 O 3.789620 3.309018 3.521008 4.226447 4.632981 21 O 3.308988 3.789681 4.362384 4.632944 4.226470 22 H 4.274671 3.746142 3.224790 3.272861 3.897027 23 H 3.746131 4.274710 4.317497 3.896963 3.272898 6 7 8 9 10 6 C 0.000000 7 H 2.127634 0.000000 8 H 3.390470 2.451950 0.000000 9 H 3.930628 4.302368 2.490718 0.000000 10 H 3.318685 4.767410 4.141102 2.503060 0.000000 11 H 2.132258 4.141147 4.767514 4.205638 2.275650 12 H 1.088760 2.490718 4.302368 5.019143 4.205550 13 H 3.312572 4.750050 4.123436 2.510525 1.767343 14 H 2.128017 4.123387 4.749941 4.205194 2.878177 15 C 3.811924 4.288996 3.885517 3.665819 3.038050 16 C 3.272176 3.885452 4.289081 4.493441 3.505889 17 C 4.182908 3.516356 3.516472 4.664630 4.887930 18 H 5.226745 4.456063 4.456180 5.619057 5.849131 19 H 3.902726 2.747876 2.748004 4.419969 5.052209 20 O 4.362330 4.140902 3.380132 3.753858 4.014389 21 O 3.520953 3.380054 4.141017 5.079910 4.628835 22 H 4.317472 5.029188 4.264140 3.378794 2.575751 23 H 3.224758 4.264102 5.029264 5.096197 3.637757 11 12 13 14 15 11 H 0.000000 12 H 2.503020 0.000000 13 H 2.878094 4.205282 0.000000 14 H 1.767343 2.510567 2.267555 0.000000 15 C 3.506079 4.493364 4.523863 4.849406 0.000000 16 C 3.038218 3.665729 4.849342 4.523933 1.345403 17 C 4.888081 4.664516 5.948264 5.948266 2.288988 18 H 5.849286 5.618938 7.001697 7.001708 3.009256 19 H 5.052335 4.419857 5.807913 5.807878 2.978421 20 O 4.629010 5.079817 5.252108 5.733854 1.403684 21 O 4.014526 3.753742 5.733833 5.252138 2.260601 22 H 3.637953 5.096143 4.211030 4.930442 1.067199 23 H 2.575891 3.378717 4.930358 4.211127 2.245090 16 17 18 19 20 16 C 0.000000 17 C 2.288989 0.000000 18 H 3.009257 1.096915 0.000000 19 H 2.978421 1.098119 1.868565 0.000000 20 O 2.260601 1.458261 2.082162 2.083578 0.000000 21 O 1.403684 1.458261 2.082162 2.083579 2.333864 22 H 2.245091 3.259351 3.916914 3.877504 2.064583 23 H 1.067199 3.259351 3.916916 3.877504 3.321212 21 22 23 21 O 0.000000 22 H 3.321212 0.000000 23 H 2.064584 2.899889 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): 1.7632691 0.8363636 0.8047995 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 365.2665815793 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554673668626E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478522 0.000000410 0.000245718 2 6 0.000478612 -0.000000437 0.000245784 3 6 0.000466175 0.000000628 0.000234659 4 6 0.000376668 0.000000527 0.000169450 5 6 0.000376885 -0.000000544 0.000169610 6 6 0.000466115 -0.000000656 0.000234622 7 1 0.000043676 0.000000286 0.000022952 8 1 0.000043698 -0.000000289 0.000022966 9 1 0.000042284 -0.000000221 0.000021997 10 1 0.000023388 -0.000000797 0.000018206 11 1 0.000023451 0.000000767 0.000018199 12 1 0.000042268 0.000000217 0.000021986 13 1 0.000030715 0.000000224 0.000005084 14 1 0.000030750 -0.000000204 0.000005144 15 6 -0.000642839 0.000000091 -0.000361324 16 6 -0.000642804 -0.000000045 -0.000361308 17 6 -0.000252167 0.000000007 -0.000052689 18 1 -0.000010787 -0.000000001 0.000025189 19 1 0.000001848 0.000000001 -0.000027689 20 8 -0.000623904 -0.000006873 -0.000292198 21 8 -0.000623818 0.000006905 -0.000292164 22 1 -0.000064371 -0.000001113 -0.000037099 23 1 -0.000064364 0.000001117 -0.000037097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642839 RMS 0.000228218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28213 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802663 -0.730912 1.520054 2 6 0 0.802737 0.731008 1.520020 3 6 0 1.481710 1.420991 0.591688 4 6 0 2.295716 0.771474 -0.487660 5 6 0 2.295721 -0.771621 -0.487562 6 6 0 1.481596 -1.421006 0.591775 7 1 0 0.223457 -1.225802 2.296450 8 1 0 0.223606 1.225991 2.296413 9 1 0 1.481447 2.509576 0.571786 10 1 0 1.936691 1.137548 -1.471788 11 1 0 1.936824 -1.137820 -1.471689 12 1 0 1.481224 -2.509592 0.571923 13 1 0 3.342442 1.133832 -0.400415 14 1 0 3.342439 -1.133962 -0.400138 15 6 0 -1.081002 0.672687 -1.343319 16 6 0 -1.081025 -0.672721 -1.343284 17 6 0 -2.460707 0.000051 0.354719 18 1 0 -3.551546 0.000067 0.239716 19 1 0 -2.072700 0.000071 1.382055 20 8 0 -1.926666 1.166943 -0.337927 21 8 0 -1.926707 -1.166896 -0.337867 22 1 0 -0.607085 1.449854 -1.900412 23 1 0 -0.607131 -1.449933 -1.900334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440011 1.341224 0.000000 4 C 2.918439 2.502280 1.499824 0.000000 5 C 2.502279 2.918438 2.575838 1.543095 0.000000 6 C 1.341224 2.440011 2.841997 2.575838 1.499823 7 H 1.087744 2.183464 3.390417 4.004328 3.500184 8 H 2.183464 1.087744 2.127660 3.500185 4.004327 9 H 3.443940 2.126757 1.088767 2.192364 3.542811 10 H 3.705170 3.225220 2.131967 1.109692 2.177735 11 H 3.225278 3.705266 3.318458 2.177733 1.109691 12 H 2.126757 3.443940 3.930633 3.542811 2.192364 13 H 3.689979 3.209430 2.128157 1.111103 2.175769 14 H 3.209368 3.689879 3.312675 2.175771 1.111104 15 C 3.703673 3.427913 3.297227 3.484844 3.771022 16 C 3.427882 3.703718 3.833453 3.770965 3.484890 17 C 3.541454 3.541510 4.197365 4.891651 4.891679 18 H 4.597036 4.597090 5.241810 5.942611 5.942640 19 H 2.970032 2.970091 3.908647 4.813934 4.813946 20 O 3.808305 3.330412 3.541998 4.243504 4.648545 21 O 3.330378 3.808366 4.379331 4.648503 4.243531 22 H 4.294499 3.768778 3.251839 3.298836 3.918849 23 H 3.768762 4.294538 4.337699 3.918778 3.298876 6 7 8 9 10 6 C 0.000000 7 H 2.127660 0.000000 8 H 3.390417 2.451793 0.000000 9 H 3.930633 4.302331 2.490801 0.000000 10 H 3.318374 4.766573 4.140269 2.503179 0.000000 11 H 2.131974 4.140319 4.766688 4.205550 2.275367 12 H 1.088767 2.490801 4.302331 5.019168 4.205453 13 H 3.312761 4.750687 4.124138 2.510209 1.767482 14 H 2.128150 4.124084 4.750567 4.205151 2.878250 15 C 3.833413 4.307412 3.905867 3.688893 3.055990 16 C 3.297182 3.905796 4.307502 4.512291 3.521392 17 C 4.197303 3.532389 3.532512 4.678184 4.895624 18 H 5.241747 4.470297 4.470421 5.633731 5.860363 19 H 3.908583 2.758843 2.758977 4.425620 5.051088 20 O 4.379278 4.157908 3.401015 3.774317 4.026417 21 O 3.541940 3.400927 4.158027 5.095040 4.639190 22 H 4.337675 5.046047 4.284099 3.405398 2.598470 23 H 3.251804 4.284054 5.046126 5.113829 3.653729 11 12 13 14 15 11 H 0.000000 12 H 2.503135 0.000000 13 H 2.878158 4.205248 0.000000 14 H 1.767482 2.510255 2.267794 0.000000 15 C 3.521603 4.512212 4.546272 4.870361 0.000000 16 C 3.056177 3.688799 4.870288 4.546351 1.345409 17 C 4.895793 4.678066 5.960891 5.960897 2.288964 18 H 5.860537 5.633607 7.015858 7.015873 3.010316 19 H 5.051230 4.425505 5.812605 5.812570 2.977170 20 O 4.639386 5.094944 5.269583 5.749914 1.403656 21 O 4.026570 3.774195 5.749887 5.269617 2.260579 22 H 3.653947 5.113774 4.236582 4.952340 1.067211 23 H 2.598626 3.405314 4.952245 4.236689 2.245069 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 H 3.010316 1.096885 0.000000 19 H 2.977170 1.098167 1.868669 0.000000 20 O 2.260579 1.458285 2.082188 2.083568 0.000000 21 O 1.403656 1.458285 2.082188 2.083568 2.333839 22 H 2.245070 3.259364 3.918148 3.876143 2.064629 23 H 1.067211 3.259365 3.918149 3.876143 3.321194 21 22 23 21 O 0.000000 22 H 3.321194 0.000000 23 H 2.064630 2.899787 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): 1.7602607 0.8288223 0.7984372 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 364.7492806850 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556003202764E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422281 0.000000300 0.000216555 2 6 0.000422391 -0.000000327 0.000216636 3 6 0.000408161 0.000000512 0.000204213 4 6 0.000330504 0.000000549 0.000147794 5 6 0.000330757 -0.000000562 0.000147981 6 6 0.000408077 -0.000000538 0.000204161 7 1 0.000038571 0.000000237 0.000020183 8 1 0.000038598 -0.000000241 0.000020199 9 1 0.000036786 -0.000000204 0.000018982 10 1 0.000020930 -0.000000683 0.000015943 11 1 0.000021004 0.000000648 0.000015934 12 1 0.000036766 0.000000199 0.000018967 13 1 0.000026836 0.000000144 0.000004581 14 1 0.000026879 -0.000000122 0.000004653 15 6 -0.000564094 0.000000114 -0.000314381 16 6 -0.000564056 -0.000000069 -0.000314363 17 6 -0.000228720 0.000000007 -0.000053579 18 1 -0.000009678 -0.000000002 0.000019961 19 1 -0.000000767 0.000000002 -0.000024604 20 8 -0.000543948 -0.000006146 -0.000252885 21 8 -0.000543860 0.000006176 -0.000252849 22 1 -0.000056713 -0.000001100 -0.000032043 23 1 -0.000056704 0.000001104 -0.000032040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564094 RMS 0.000199926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747766 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.54001 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812660 -0.730908 1.525139 2 6 0 0.812737 0.731003 1.525108 3 6 0 1.491315 1.420986 0.596507 4 6 0 2.303528 0.771470 -0.484160 5 6 0 2.303540 -0.771617 -0.484057 6 6 0 1.491199 -1.421002 0.596592 7 1 0 0.234328 -1.225725 2.302228 8 1 0 0.234485 1.225914 2.302197 9 1 0 1.491748 2.509585 0.577095 10 1 0 1.942271 1.137413 -1.467564 11 1 0 1.942429 -1.137695 -1.467463 12 1 0 1.491518 -2.509602 0.577227 13 1 0 3.350361 1.133947 -0.399053 14 1 0 3.350368 -1.134069 -0.398752 15 6 0 -1.094243 0.672691 -1.350804 16 6 0 -1.094265 -0.672724 -1.350769 17 6 0 -2.466245 0.000051 0.353431 18 1 0 -3.557722 0.000067 0.244908 19 1 0 -2.071984 0.000071 1.378429 20 8 0 -1.936266 1.166933 -0.342393 21 8 0 -1.936306 -1.166885 -0.342333 22 1 0 -0.622523 1.449807 -1.909853 23 1 0 -0.622567 -1.449885 -1.909775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 2.918409 2.502250 1.499801 0.000000 5 C 2.502249 2.918408 2.575817 1.543087 0.000000 6 C 1.341210 2.439995 2.841987 2.575818 1.499800 7 H 1.087741 2.183405 3.390366 4.004290 3.500177 8 H 2.183405 1.087741 2.127687 3.500178 4.004289 9 H 3.443943 2.126768 1.088773 2.192326 3.542787 10 H 3.704445 3.224454 2.131705 1.109732 2.177659 11 H 3.224519 3.704553 3.318180 2.177656 1.109731 12 H 2.126768 3.443943 3.930635 3.542786 2.192326 13 H 3.690546 3.210031 2.128282 1.111077 2.175830 14 H 3.209962 3.690433 3.312841 2.175832 1.111078 15 C 3.725241 3.451209 3.322210 3.507946 3.792389 16 C 3.451173 3.725288 3.854962 3.792322 3.507999 17 C 3.557867 3.557926 4.211938 4.903813 4.903846 18 H 4.612326 4.612384 5.256939 5.956581 5.956617 19 H 2.979433 2.979495 3.915035 4.817614 4.817631 20 O 3.827018 3.351807 3.562919 4.260557 4.664119 21 O 3.351767 3.827081 4.396258 4.664068 4.260589 22 H 4.314445 3.791518 3.278869 3.324833 3.940745 23 H 3.791495 4.314485 4.357963 3.940663 3.324879 6 7 8 9 10 6 C 0.000000 7 H 2.127687 0.000000 8 H 3.390366 2.451639 0.000000 9 H 3.930635 4.302294 2.490883 0.000000 10 H 3.318086 4.765798 4.139501 2.503289 0.000000 11 H 2.131712 4.139557 4.765927 4.205470 2.275107 12 H 1.088773 2.490883 4.302294 5.019187 4.205362 13 H 3.312938 4.751278 4.124790 2.509918 1.767610 14 H 2.128274 4.124730 4.751144 4.205111 2.878319 15 C 3.854921 4.325937 3.926321 3.711917 3.074089 16 C 3.322162 3.926240 4.326034 4.531138 3.537060 17 C 4.211873 3.548722 3.548855 4.691854 4.903532 18 H 5.256874 4.484950 4.485084 5.648467 5.871631 19 H 3.914970 2.770389 2.770530 4.431702 5.050492 20 O 4.396205 4.174963 3.421915 3.794662 4.038556 21 O 3.562857 3.421815 4.175088 5.110121 4.649655 22 H 4.357939 5.063033 4.304180 3.431935 2.621331 23 H 3.278828 4.304124 5.063116 5.131496 3.669884 11 12 13 14 15 11 H 0.000000 12 H 2.503240 0.000000 13 H 2.878216 4.205219 0.000000 14 H 1.767610 2.509970 2.268016 0.000000 15 C 3.537300 4.531055 4.568709 4.891355 0.000000 16 C 3.074302 3.711814 4.891271 4.568800 1.345415 17 C 4.903726 4.691730 5.973680 5.973691 2.288941 18 H 5.871830 5.648336 7.030077 7.030097 3.011221 19 H 5.050656 4.431584 5.817813 5.817778 2.976089 20 O 4.649879 5.110021 5.287034 5.765959 1.403627 21 O 4.038732 3.794531 5.765926 5.287077 2.260558 22 H 3.670130 5.131438 4.262170 4.974304 1.067224 23 H 2.621508 3.431841 4.974196 4.262292 2.245051 16 17 18 19 20 16 C 0.000000 17 C 2.288941 0.000000 18 H 3.011221 1.096859 0.000000 19 H 2.976089 1.098209 1.868766 0.000000 20 O 2.260558 1.458308 2.082215 2.083558 0.000000 21 O 1.403627 1.458308 2.082215 2.083559 2.333817 22 H 2.245052 3.259380 3.919202 3.874981 2.064672 23 H 1.067224 3.259381 3.919204 3.874980 3.321178 21 22 23 21 O 0.000000 22 H 3.321178 0.000000 23 H 2.064673 2.899692 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): 1.7573293 0.8213549 0.7921042 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 364.2348214156 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557165448885E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370138 0.000000203 0.000189451 2 6 0.000370274 -0.000000229 0.000189552 3 6 0.000355460 0.000000418 0.000176798 4 6 0.000288782 0.000000557 0.000128508 5 6 0.000289081 -0.000000565 0.000128730 6 6 0.000355346 -0.000000444 0.000176728 7 1 0.000033822 0.000000190 0.000017609 8 1 0.000033855 -0.000000194 0.000017629 9 1 0.000031855 -0.000000188 0.000016308 10 1 0.000018683 -0.000000589 0.000013909 11 1 0.000018770 0.000000548 0.000013895 12 1 0.000031830 0.000000182 0.000016290 13 1 0.000023338 0.000000084 0.000004150 14 1 0.000023390 -0.000000058 0.000004237 15 6 -0.000492793 0.000000144 -0.000272290 16 6 -0.000492756 -0.000000099 -0.000272274 17 6 -0.000205040 0.000000007 -0.000052247 18 1 -0.000008438 -0.000000001 0.000015813 19 1 -0.000002548 0.000000002 -0.000021834 20 8 -0.000471793 -0.000005556 -0.000217987 21 8 -0.000471699 0.000005586 -0.000217946 22 1 -0.000049783 -0.000001094 -0.000027516 23 1 -0.000049774 0.000001097 -0.000027512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492793 RMS 0.000174245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930648 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79789 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822699 -0.730903 1.530234 2 6 0 0.822780 0.730997 1.530206 3 6 0 1.500908 1.420980 0.601294 4 6 0 2.311364 0.771466 -0.480664 5 6 0 2.311386 -0.771614 -0.480554 6 6 0 1.500788 -1.420997 0.601376 7 1 0 0.245241 -1.225650 2.308013 8 1 0 0.245411 1.225838 2.307991 9 1 0 1.501980 2.509593 0.582328 10 1 0 1.947956 1.137286 -1.463363 11 1 0 1.948150 -1.137582 -1.463260 12 1 0 1.501741 -2.509610 0.582453 13 1 0 3.358299 1.134056 -0.397630 14 1 0 3.358318 -1.134165 -0.397296 15 6 0 -1.107503 0.672695 -1.358258 16 6 0 -1.107524 -0.672727 -1.358222 17 6 0 -2.471930 0.000051 0.352017 18 1 0 -3.563981 0.000066 0.249648 19 1 0 -2.071755 0.000072 1.374761 20 8 0 -1.945826 1.166924 -0.346802 21 8 0 -1.945864 -1.166875 -0.346741 22 1 0 -0.637999 1.449765 -1.919261 23 1 0 -0.638040 -1.449840 -1.919181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439979 1.341198 0.000000 4 C 2.918381 2.502223 1.499780 0.000000 5 C 2.502222 2.918380 2.575798 1.543080 0.000000 6 C 1.341198 2.439979 2.841977 2.575799 1.499780 7 H 1.087738 2.183348 3.390316 4.004255 3.500173 8 H 2.183347 1.087738 2.127715 3.500174 4.004255 9 H 3.443946 2.126778 1.088778 2.192291 3.542764 10 H 3.703776 3.223747 2.131465 1.109769 2.177589 11 H 3.223823 3.703901 3.317928 2.177587 1.109768 12 H 2.126778 3.443946 3.930636 3.542763 2.192291 13 H 3.691070 3.210586 2.128397 1.111053 2.175886 14 H 3.210507 3.690941 3.312992 2.175889 1.111054 15 C 3.746887 3.474568 3.347175 3.531088 3.813817 16 C 3.474525 3.746937 3.876497 3.813738 3.531151 17 C 3.574503 3.574567 4.226656 4.916131 4.916173 18 H 4.627870 4.627933 5.272167 5.970602 5.970647 19 H 2.989374 2.989439 3.921881 4.821761 4.821786 20 O 3.845744 3.373185 3.583770 4.277614 4.679709 21 O 3.373136 3.845808 4.413162 4.679647 4.277653 22 H 4.334509 3.814358 3.305896 3.350879 3.962736 23 H 3.814327 4.334549 4.378298 3.962640 3.350933 6 7 8 9 10 6 C 0.000000 7 H 2.127715 0.000000 8 H 3.390316 2.451489 0.000000 9 H 3.930636 4.302258 2.490965 0.000000 10 H 3.317818 4.765080 4.138794 2.503392 0.000000 11 H 2.131473 4.138859 4.765229 4.205399 2.274868 12 H 1.088778 2.490964 4.302258 5.019203 4.205274 13 H 3.313103 4.751826 4.125395 2.509649 1.767729 14 H 2.128388 4.125326 4.751672 4.205071 2.878387 15 C 3.876454 4.344557 3.946863 3.734899 3.092365 16 C 3.347122 3.946768 4.344664 4.549989 3.552908 17 C 4.226589 3.565289 3.565436 4.705614 4.911650 18 H 5.272098 4.499935 4.500084 5.663246 5.882952 19 H 3.921814 2.782413 2.782566 4.438155 5.050374 20 O 4.413108 4.192044 3.442806 3.814894 4.050818 21 O 3.583702 3.442690 4.192179 5.125155 4.660240 22 H 4.378275 5.080138 4.324374 3.458424 2.644362 23 H 3.305847 4.324305 5.080228 5.149208 3.686240 11 12 13 14 15 11 H 0.000000 12 H 2.503335 0.000000 13 H 2.878268 4.205196 0.000000 14 H 1.767729 2.509709 2.268221 0.000000 15 C 3.553188 4.549899 4.591192 4.912408 0.000000 16 C 3.092614 3.734785 4.912308 4.591301 1.345422 17 C 4.911878 4.705482 5.986611 5.986628 2.288920 18 H 5.883186 5.663106 7.044349 7.044376 3.011988 19 H 5.050569 4.438032 5.823467 5.823433 2.975164 20 O 4.660501 5.125050 5.304471 5.781998 1.403600 21 O 4.051027 3.814750 5.781956 5.304524 2.260539 22 H 3.686524 5.149146 4.287823 4.996360 1.067237 23 H 2.644569 3.458315 4.996234 4.287966 2.245036 16 17 18 19 20 16 C 0.000000 17 C 2.288920 0.000000 18 H 3.011989 1.096838 0.000000 19 H 2.975163 1.098247 1.868855 0.000000 20 O 2.260539 1.458329 2.082242 2.083550 0.000000 21 O 1.403600 1.458329 2.082242 2.083550 2.333798 22 H 2.245036 3.259398 3.920097 3.873996 2.064713 23 H 1.067237 3.259399 3.920099 3.873995 3.321165 21 22 23 21 O 0.000000 22 H 3.321165 0.000000 23 H 2.064714 2.899605 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): 1.7544735 0.8139633 0.7858036 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 363.7233876930 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558176001186E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322015 0.000000116 0.000164401 2 6 0.000322188 -0.000000143 0.000164529 3 6 0.000307693 0.000000342 0.000152151 4 6 0.000251164 0.000000548 0.000111357 5 6 0.000251528 -0.000000550 0.000111627 6 6 0.000307545 -0.000000368 0.000152061 7 1 0.000029417 0.000000146 0.000015221 8 1 0.000029459 -0.000000150 0.000015246 9 1 0.000027427 -0.000000172 0.000013933 10 1 0.000016633 -0.000000510 0.000012078 11 1 0.000016738 0.000000459 0.000012058 12 1 0.000027394 0.000000166 0.000013910 13 1 0.000020197 0.000000039 0.000003782 14 1 0.000020263 -0.000000007 0.000003887 15 6 -0.000428405 0.000000166 -0.000234645 16 6 -0.000428357 -0.000000122 -0.000234619 17 6 -0.000181570 0.000000008 -0.000049293 18 1 -0.000007098 -0.000000002 0.000012549 19 1 -0.000003670 0.000000003 -0.000019375 20 8 -0.000406799 -0.000005095 -0.000186983 21 8 -0.000406698 0.000005125 -0.000186940 22 1 -0.000043536 -0.000001096 -0.000023469 23 1 -0.000043527 0.000001098 -0.000023466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428405 RMS 0.000150986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006222914 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05577 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832763 -0.730899 1.535327 2 6 0 0.832851 0.730993 1.535304 3 6 0 1.510486 1.420974 0.606046 4 6 0 2.319235 0.771463 -0.477164 5 6 0 2.319270 -0.771611 -0.477043 6 6 0 1.510361 -1.420992 0.606124 7 1 0 0.256168 -1.225578 2.313784 8 1 0 0.256355 1.225765 2.313775 9 1 0 1.512144 2.509598 0.587488 10 1 0 1.953764 1.137166 -1.459181 11 1 0 1.954008 -1.137481 -1.459075 12 1 0 1.511890 -2.509617 0.587602 13 1 0 3.366264 1.134160 -0.396128 14 1 0 3.366301 -1.134251 -0.395747 15 6 0 -1.120792 0.672699 -1.365691 16 6 0 -1.120811 -0.672730 -1.365654 17 6 0 -2.477731 0.000052 0.350505 18 1 0 -3.570299 0.000065 0.254015 19 1 0 -2.071926 0.000073 1.371065 20 8 0 -1.955345 1.166916 -0.351154 21 8 0 -1.955380 -1.166866 -0.351091 22 1 0 -0.653531 1.449726 -1.928650 23 1 0 -0.653567 -1.449799 -1.928567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439965 1.341187 0.000000 4 C 2.918357 2.502199 1.499761 0.000000 5 C 2.502198 2.918356 2.575781 1.543074 0.000000 6 C 1.341187 2.439965 2.841967 2.575781 1.499761 7 H 1.087734 2.183292 3.390269 4.004224 3.500171 8 H 2.183292 1.087734 2.127743 3.500172 4.004223 9 H 3.443949 2.126789 1.088783 2.192258 3.542742 10 H 3.703159 3.223098 2.131245 1.109804 2.177527 11 H 3.223188 3.703308 3.317700 2.177523 1.109803 12 H 2.126789 3.443949 3.930635 3.542741 2.192258 13 H 3.691557 3.211099 2.128504 1.111030 2.175938 14 H 3.211005 3.691403 3.313128 2.175942 1.111031 15 C 3.768603 3.497983 3.372133 3.554295 3.835330 16 C 3.497931 3.768658 3.898066 3.835234 3.554372 17 C 3.591304 3.591375 4.241485 4.928589 4.928643 18 H 4.643600 4.643671 5.287465 5.984671 5.984727 19 H 2.999754 2.999825 3.929109 4.826312 4.826346 20 O 3.864461 3.394523 3.604547 4.294682 4.695325 21 O 3.394464 3.864529 4.430041 4.695247 4.294733 22 H 4.354690 3.837301 3.332938 3.377009 3.984852 23 H 3.837259 4.354732 4.398719 3.984737 3.377073 6 7 8 9 10 6 C 0.000000 7 H 2.127743 0.000000 8 H 3.390269 2.451344 0.000000 9 H 3.930635 4.302223 2.491044 0.000000 10 H 3.317570 4.764416 4.138145 2.503488 0.000000 11 H 2.131255 4.138223 4.764594 4.205337 2.274648 12 H 1.088783 2.491044 4.302223 5.019215 4.205188 13 H 3.313260 4.752335 4.125954 2.509401 1.767837 14 H 2.128493 4.125873 4.752152 4.205031 2.878453 15 C 3.898020 4.363257 3.967479 3.757853 3.110846 16 C 3.372072 3.967364 4.363378 4.568854 3.568960 17 C 4.241413 3.582016 3.582183 4.719438 4.919974 18 H 5.287389 4.515163 4.515333 5.678044 5.894346 19 H 3.929038 2.794810 2.794981 4.444915 5.050689 20 O 4.429985 4.209123 3.463658 3.835013 4.063218 21 O 3.604470 3.463518 4.209272 5.140141 4.670957 22 H 4.398696 5.097357 4.344677 3.484886 2.667598 23 H 3.332878 4.344587 5.097458 5.166979 3.702822 11 12 13 14 15 11 H 0.000000 12 H 2.503420 0.000000 13 H 2.878311 4.205180 0.000000 14 H 1.767837 2.509471 2.268411 0.000000 15 C 3.569295 4.568753 4.613748 4.933545 0.000000 16 C 3.111147 3.757722 4.933424 4.613880 1.345429 17 C 4.920252 4.719293 5.999662 5.999687 2.288901 18 H 5.894630 5.677889 7.058666 7.058703 3.012635 19 H 5.050928 4.444783 5.829498 5.829463 2.974377 20 O 4.671272 5.140027 5.321900 5.798041 1.403572 21 O 4.063473 3.834852 5.797987 5.321969 2.260521 22 H 3.703161 5.166910 4.313578 5.018543 1.067251 23 H 2.667849 3.484756 5.018392 4.313752 2.245023 16 17 18 19 20 16 C 0.000000 17 C 2.288901 0.000000 18 H 3.012636 1.096820 0.000000 19 H 2.974377 1.098281 1.868936 0.000000 20 O 2.260521 1.458350 2.082269 2.083543 0.000000 21 O 1.403572 1.458350 2.082269 2.083544 2.333782 22 H 2.245023 3.259418 3.920852 3.873171 2.064751 23 H 1.067251 3.259419 3.920854 3.873170 3.321153 21 22 23 21 O 0.000000 22 H 3.321153 0.000000 23 H 2.064751 2.899525 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): 1.7516922 0.8066495 0.7795386 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 363.2151516812 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559049321256E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.39D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277787 0.000000050 0.000141359 2 6 0.000278008 -0.000000079 0.000141523 3 6 0.000264530 0.000000284 0.000130056 4 6 0.000217326 0.000000527 0.000096124 5 6 0.000217779 -0.000000521 0.000096459 6 6 0.000264334 -0.000000312 0.000129939 7 1 0.000025347 0.000000106 0.000013018 8 1 0.000025401 -0.000000112 0.000013050 9 1 0.000023459 -0.000000155 0.000011827 10 1 0.000014762 -0.000000442 0.000010428 11 1 0.000014893 0.000000378 0.000010400 12 1 0.000023415 0.000000147 0.000011797 13 1 0.000017387 0.000000007 0.000003461 14 1 0.000017473 0.000000033 0.000003594 15 6 -0.000370440 0.000000185 -0.000201043 16 6 -0.000370391 -0.000000139 -0.000201016 17 6 -0.000158680 0.000000008 -0.000045216 18 1 -0.000005688 -0.000000002 0.000010001 19 1 -0.000004285 0.000000004 -0.000017213 20 8 -0.000348340 -0.000004748 -0.000159447 21 8 -0.000348227 0.000004778 -0.000159395 22 1 -0.000037931 -0.000001108 -0.000019856 23 1 -0.000037919 0.000001110 -0.000019852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370440 RMS 0.000129976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658407 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31365 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842830 -0.730896 1.540401 2 6 0 0.842928 0.730988 1.540385 3 6 0 1.520046 1.420969 0.610763 4 6 0 2.327151 0.771460 -0.473649 5 6 0 2.327207 -0.771609 -0.473514 6 6 0 1.519912 -1.420988 0.610835 7 1 0 0.267074 -1.225509 2.319517 8 1 0 0.267288 1.225694 2.319527 9 1 0 1.522241 2.509603 0.592577 10 1 0 1.959716 1.137051 -1.455013 11 1 0 1.960036 -1.137395 -1.454902 12 1 0 1.521964 -2.509622 0.592673 13 1 0 3.374268 1.134261 -0.394525 14 1 0 3.374331 -1.134325 -0.394073 15 6 0 -1.134122 0.672704 -1.373114 16 6 0 -1.134139 -0.672732 -1.373076 17 6 0 -2.483611 0.000052 0.348924 18 1 0 -3.576650 0.000064 0.258094 19 1 0 -2.072412 0.000075 1.367355 20 8 0 -1.964820 1.166909 -0.355449 21 8 0 -1.964852 -1.166859 -0.355385 22 1 0 -0.669143 1.449690 -1.938040 23 1 0 -0.669174 -1.449762 -1.937955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341179 0.000000 4 C 2.918335 2.502178 1.499744 0.000000 5 C 2.502177 2.918334 2.575765 1.543069 0.000000 6 C 1.341179 2.439953 2.841956 2.575765 1.499744 7 H 1.087731 2.183239 3.390224 4.004195 3.500171 8 H 2.183239 1.087731 2.127771 3.500172 4.004194 9 H 3.443951 2.126800 1.088788 2.192227 3.542721 10 H 3.702589 3.222501 2.131045 1.109838 2.177469 11 H 3.222613 3.702774 3.317497 2.177465 1.109836 12 H 2.126800 3.443951 3.930633 3.542721 2.192228 13 H 3.692008 3.211571 2.128602 1.111008 2.175986 14 H 3.211455 3.691819 3.313246 2.175990 1.111010 15 C 3.790383 3.521449 3.397099 3.577597 3.856958 16 C 3.521383 3.790446 3.919681 3.856837 3.577696 17 C 3.608201 3.608284 4.256388 4.941167 4.941239 18 H 4.659443 4.659526 5.302797 5.998780 5.998854 19 H 3.010465 3.010545 3.936639 4.831199 4.831246 20 O 3.883144 3.415796 3.625245 4.311771 4.710975 21 O 3.415720 3.883219 4.446887 4.710876 4.311838 22 H 4.374994 3.860355 3.360026 3.403266 4.007134 23 H 3.860296 4.375039 4.419247 4.006991 3.403348 6 7 8 9 10 6 C 0.000000 7 H 2.127770 0.000000 8 H 3.390224 2.451204 0.000000 9 H 3.930634 4.302188 2.491121 0.000000 10 H 3.317336 4.763801 4.137551 2.503579 0.000000 11 H 2.131057 4.137647 4.764022 4.205285 2.274446 12 H 1.088788 2.491121 4.302189 5.019225 4.205101 13 H 3.313409 4.752808 4.126471 2.509171 1.767936 14 H 2.128588 4.126370 4.752582 4.204988 2.878520 15 C 3.919630 4.382018 3.988151 3.780794 3.129563 16 C 3.397025 3.988007 4.382162 4.587745 3.585243 17 C 4.256307 3.598820 3.599017 4.733293 4.928500 18 H 5.302712 4.530530 4.530732 5.692833 5.905830 19 H 3.936564 2.807466 2.807663 4.451914 5.051389 20 O 4.446828 4.226164 3.484431 3.855019 4.075772 21 O 3.625154 3.484255 4.226336 5.155077 4.681818 22 H 4.419222 5.114684 4.365084 3.511353 2.691089 23 H 3.359949 4.364964 5.114800 5.184829 3.719664 11 12 13 14 15 11 H 0.000000 12 H 2.503494 0.000000 13 H 2.878345 4.205172 0.000000 14 H 1.767936 2.509258 2.268586 0.000000 15 C 3.585661 4.587626 4.636405 4.954799 0.000000 16 C 3.129941 3.780637 4.954646 4.636574 1.345436 17 C 4.928852 4.733129 6.012811 6.012849 2.288885 18 H 5.906188 5.692656 7.073017 7.073069 3.013175 19 H 5.051694 4.451769 5.835830 5.835795 2.973716 20 O 4.682212 5.154947 5.339331 5.814096 1.403545 21 O 4.076095 3.854830 5.814025 5.339422 2.260503 22 H 3.720083 5.184749 4.339483 5.040898 1.067265 23 H 2.691405 3.511192 5.040711 4.339701 2.245013 16 17 18 19 20 16 C 0.000000 17 C 2.288886 0.000000 18 H 3.013176 1.096806 0.000000 19 H 2.973716 1.098311 1.869008 0.000000 20 O 2.260503 1.458370 2.082297 2.083538 0.000000 21 O 1.403545 1.458370 2.082296 2.083539 2.333768 22 H 2.245013 3.259441 3.921482 3.872491 2.064785 23 H 1.067266 3.259441 3.921484 3.872489 3.321143 21 22 23 21 O 0.000000 22 H 3.321143 0.000000 23 H 2.064786 2.899452 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): 1.7489847 0.7994151 0.7733121 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 362.7102844615 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559798830804E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237310 -0.000000003 0.000120268 2 6 0.000237601 -0.000000028 0.000120483 3 6 0.000225661 0.000000243 0.000110316 4 6 0.000186953 0.000000493 0.000082605 5 6 0.000187536 -0.000000476 0.000083038 6 6 0.000225394 -0.000000273 0.000110158 7 1 0.000021603 0.000000070 0.000010999 8 1 0.000021673 -0.000000078 0.000011039 9 1 0.000019915 -0.000000138 0.000009967 10 1 0.000013052 -0.000000386 0.000008944 11 1 0.000013222 0.000000303 0.000008903 12 1 0.000019857 0.000000128 0.000009928 13 1 0.000014881 -0.000000012 0.000003178 14 1 0.000014996 0.000000063 0.000003350 15 6 -0.000318457 0.000000201 -0.000171127 16 6 -0.000318393 -0.000000151 -0.000171089 17 6 -0.000136652 0.000000010 -0.000040421 18 1 -0.000004231 -0.000000002 0.000008024 19 1 -0.000004519 0.000000004 -0.000015337 20 8 -0.000295848 -0.000004506 -0.000135013 21 8 -0.000295718 0.000004540 -0.000134950 22 1 -0.000032924 -0.000001135 -0.000016633 23 1 -0.000032911 0.000001135 -0.000016629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318457 RMS 0.000111051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007284625 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57153 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852873 -0.730893 1.545439 2 6 0 0.852987 0.730983 1.545435 3 6 0 1.529585 1.420963 0.615445 4 6 0 2.335128 0.771457 -0.470109 5 6 0 2.335215 -0.771607 -0.469951 6 6 0 1.529438 -1.420983 0.615506 7 1 0 0.277917 -1.225443 2.325180 8 1 0 0.278173 1.225626 2.325222 9 1 0 1.532272 2.509606 0.597596 10 1 0 1.965836 1.136936 -1.450853 11 1 0 1.966274 -1.137324 -1.450736 12 1 0 1.531959 -2.509627 0.597665 13 1 0 3.382322 1.134363 -0.392798 14 1 0 3.382427 -1.134384 -0.392237 15 6 0 -1.147514 0.672708 -1.380544 16 6 0 -1.147527 -0.672735 -1.380504 17 6 0 -2.489531 0.000052 0.347305 18 1 0 -3.583000 0.000062 0.261973 19 1 0 -2.073115 0.000077 1.363643 20 8 0 -1.974246 1.166904 -0.359686 21 8 0 -1.974273 -1.166852 -0.359619 22 1 0 -0.684869 1.449659 -1.947460 23 1 0 -0.684892 -1.449728 -1.947370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439941 1.341171 0.000000 4 C 2.918316 2.502159 1.499728 0.000000 5 C 2.502158 2.918315 2.575750 1.543064 0.000000 6 C 1.341171 2.439941 2.841947 2.575751 1.499728 7 H 1.087727 2.183188 3.390182 4.004169 3.500171 8 H 2.183188 1.087727 2.127798 3.500173 4.004167 9 H 3.443955 2.126811 1.088792 2.192199 3.542702 10 H 3.702059 3.221952 2.130862 1.109869 2.177418 11 H 3.222097 3.702299 3.317323 2.177412 1.109867 12 H 2.126811 3.443955 3.930631 3.542701 2.192199 13 H 3.692432 3.212009 2.128692 1.110988 2.176030 14 H 3.211858 3.692186 3.313344 2.176035 1.110990 15 C 3.812220 3.544961 3.422092 3.601032 3.878740 16 C 3.544873 3.812296 3.941359 3.878581 3.601163 17 C 3.625117 3.625217 4.271320 4.953843 4.953942 18 H 4.675314 4.675415 5.318123 6.012922 6.013024 19 H 3.021386 3.021480 3.944384 4.836349 4.836418 20 O 3.901761 3.436969 3.645854 4.328888 4.726673 21 O 3.436868 3.901847 4.463693 4.726540 4.328981 22 H 4.395430 3.883531 3.387198 3.429709 4.029636 23 H 3.883447 4.395481 4.439909 4.029451 3.429819 6 7 8 9 10 6 C 0.000000 7 H 2.127798 0.000000 8 H 3.390182 2.451070 0.000000 9 H 3.930631 4.302156 2.491196 0.000000 10 H 3.317113 4.763227 4.137005 2.503666 0.000000 11 H 2.130879 4.137131 4.763515 4.205249 2.274260 12 H 1.088792 2.491196 4.302156 5.019233 4.205009 13 H 3.313556 4.753254 4.126949 2.508956 1.768027 14 H 2.128674 4.126818 4.752959 4.204938 2.878593 15 C 3.941298 4.400820 4.008865 3.803745 3.148555 16 C 3.421999 4.008674 4.400999 4.606679 3.601790 17 C 4.271227 3.615604 3.615850 4.747147 4.937223 18 H 5.318024 4.545918 4.546170 5.707579 5.917418 19 H 3.944301 2.820249 2.820489 4.459078 5.052421 20 O 4.463627 4.243120 3.505077 3.874907 4.088495 21 O 3.645743 3.504845 4.243329 5.169958 4.692834 22 H 4.439881 5.132113 4.385596 3.537868 2.714894 23 H 3.387095 4.385429 5.132256 5.202786 3.736806 11 12 13 14 15 11 H 0.000000 12 H 2.503556 0.000000 13 H 2.878365 4.205178 0.000000 14 H 1.768027 2.509069 2.268747 0.000000 15 C 3.602335 4.606532 4.659204 4.976213 0.000000 16 C 3.149053 3.803547 4.976012 4.659429 1.345443 17 C 4.937689 4.746951 6.026033 6.026090 2.288872 18 H 5.917894 5.707367 7.087389 7.087463 3.013621 19 H 5.052828 4.458911 5.842387 5.842350 2.973168 20 O 4.693352 5.169804 5.356769 5.830174 1.403519 21 O 4.088926 3.874674 5.830077 5.356897 2.260487 22 H 3.737349 5.202685 4.365596 5.063487 1.067280 23 H 2.715312 3.537657 5.063244 4.365886 2.245005 16 17 18 19 20 16 C 0.000000 17 C 2.288873 0.000000 18 H 3.013621 1.096794 0.000000 19 H 2.973168 1.098337 1.869072 0.000000 20 O 2.260487 1.458389 2.082324 2.083536 0.000000 21 O 1.403519 1.458389 2.082324 2.083537 2.333757 22 H 2.245005 3.259465 3.922001 3.871940 2.064817 23 H 1.067280 3.259466 3.922004 3.871938 3.321135 21 22 23 21 O 0.000000 22 H 3.321134 0.000000 23 H 2.064818 2.899387 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): 1.7463499 0.7922622 0.7671274 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 362.2089730259 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560436994236E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200427 -0.000000037 0.000101063 2 6 0.000200832 0.000000001 0.000101361 3 6 0.000190789 0.000000218 0.000092748 4 6 0.000159738 0.000000451 0.000070610 5 6 0.000160527 -0.000000415 0.000071195 6 6 0.000190422 -0.000000254 0.000092534 7 1 0.000018170 0.000000037 0.000009160 8 1 0.000018267 -0.000000048 0.000009214 9 1 0.000016764 -0.000000122 0.000008332 10 1 0.000011486 -0.000000342 0.000007610 11 1 0.000011713 0.000000227 0.000007549 12 1 0.000016683 0.000000108 0.000008278 13 1 0.000012651 -0.000000018 0.000002918 14 1 0.000012813 0.000000086 0.000003151 15 6 -0.000272020 0.000000220 -0.000144550 16 6 -0.000271951 -0.000000165 -0.000144506 17 6 -0.000115691 0.000000013 -0.000035233 18 1 -0.000002740 -0.000000002 0.000006508 19 1 -0.000004473 0.000000005 -0.000013740 20 8 -0.000248810 -0.000004371 -0.000113385 21 8 -0.000248649 0.000004410 -0.000113307 22 1 -0.000028482 -0.000001180 -0.000013757 23 1 -0.000028466 0.000001178 -0.000013753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272020 RMS 0.000094063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008177581 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82941 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862861 -0.730891 1.550418 2 6 0 0.863001 0.730979 1.550433 3 6 0 1.539100 1.420957 0.620089 4 6 0 2.343179 0.771454 -0.466531 5 6 0 2.343319 -0.771606 -0.466335 6 6 0 1.538930 -1.420980 0.620134 7 1 0 0.288642 -1.225381 2.330735 8 1 0 0.288967 1.225561 2.330828 9 1 0 1.542241 2.509608 0.602549 10 1 0 1.972145 1.136815 -1.446695 11 1 0 1.972778 -1.137275 -1.446567 12 1 0 1.541867 -2.509630 0.602573 13 1 0 3.390439 1.134472 -0.390927 14 1 0 3.390612 -1.134423 -0.390183 15 6 0 -1.160990 0.672714 -1.388000 16 6 0 -1.160999 -0.672737 -1.387957 17 6 0 -2.495439 0.000053 0.345685 18 1 0 -3.589308 0.000059 0.265751 19 1 0 -2.073925 0.000081 1.359944 20 8 0 -1.983613 1.166900 -0.363860 21 8 0 -1.983633 -1.166847 -0.363789 22 1 0 -0.700753 1.449632 -1.956945 23 1 0 -0.700764 -1.449696 -1.956848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 2.918299 2.502142 1.499714 0.000000 5 C 2.502140 2.918297 2.575737 1.543060 0.000000 6 C 1.341164 2.439931 2.841937 2.575737 1.499714 7 H 1.087724 2.183140 3.390142 4.004145 3.500173 8 H 2.183140 1.087724 2.127825 3.500174 4.004143 9 H 3.443958 2.126822 1.088796 2.192172 3.542683 10 H 3.701557 3.221441 2.130695 1.109899 2.177371 11 H 3.221643 3.701890 3.317182 2.177364 1.109895 12 H 2.126822 3.443958 3.930628 3.542683 2.192172 13 H 3.692838 3.212418 2.128775 1.110969 2.176070 14 H 3.212211 3.692497 3.313415 2.176077 1.110972 15 C 3.834107 3.568518 3.447141 3.624646 3.900732 16 C 3.568395 3.834206 3.963123 3.900510 3.624832 17 C 3.641955 3.642086 4.286231 4.966587 4.966731 18 H 4.691105 4.691237 5.333393 6.027080 6.027228 19 H 3.032377 3.032496 3.952243 4.841677 4.841781 20 O 3.920266 3.457999 3.666362 4.346039 4.742431 21 O 3.457857 3.920372 4.480446 4.742243 4.346176 22 H 4.416012 3.906852 3.414509 3.456412 4.052430 23 H 3.906727 4.416075 4.460745 4.052177 3.456569 6 7 8 9 10 6 C 0.000000 7 H 2.127825 0.000000 8 H 3.390142 2.450943 0.000000 9 H 3.930628 4.302125 2.491268 0.000000 10 H 3.316891 4.762681 4.136502 2.503753 0.000000 11 H 2.130719 4.136676 4.763080 4.205234 2.274090 12 H 1.088796 2.491267 4.302125 5.019238 4.204902 13 H 3.313708 4.753682 4.127393 2.508751 1.768109 14 H 2.128751 4.127213 4.753276 4.204873 2.878678 15 C 3.963045 4.419637 4.029603 3.826738 3.167866 16 C 3.447016 4.029336 4.419876 4.625683 3.618636 17 C 4.286117 3.632247 3.632573 4.760956 4.946126 18 H 5.333270 4.561180 4.561515 5.722243 5.929119 19 H 3.952146 2.833005 2.833316 4.466321 5.053719 20 O 4.480366 4.259929 3.525536 3.894670 4.101398 21 O 3.666216 3.525212 4.260199 5.184777 4.704012 22 H 4.460709 5.149641 4.406218 3.564489 2.739087 23 H 3.414365 4.405974 5.149829 5.220888 3.754296 11 12 13 14 15 11 H 0.000000 12 H 2.503601 0.000000 13 H 2.878363 4.205204 0.000000 14 H 1.768108 2.508908 2.268895 0.000000 15 C 3.619392 4.625487 4.682188 4.997846 0.000000 16 C 3.168564 3.826471 4.997566 4.682508 1.345450 17 C 4.946782 4.760709 6.039294 6.039383 2.288862 18 H 5.929787 5.721971 7.101760 7.101873 3.013982 19 H 5.054294 4.466119 5.849074 5.849035 2.972723 20 O 4.704733 5.184582 5.374219 5.846288 1.403493 21 O 4.102009 3.894365 5.846149 5.374408 2.260472 22 H 3.755043 5.220751 4.391992 5.086389 1.067295 23 H 2.739675 3.564196 5.086057 4.392402 2.244999 16 17 18 19 20 16 C 0.000000 17 C 2.288862 0.000000 18 H 3.013983 1.096786 0.000000 19 H 2.972722 1.098360 1.869129 0.000000 20 O 2.260472 1.458408 2.082351 2.083536 0.000000 21 O 1.403493 1.458408 2.082350 2.083537 2.333747 22 H 2.244999 3.259491 3.922422 3.871505 2.064846 23 H 1.067295 3.259492 3.922426 3.871502 3.321128 21 22 23 21 O 0.000000 22 H 3.321128 0.000000 23 H 2.064847 2.899328 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): 1.7437871 0.7851934 0.7609880 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 361.7114469997 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560975395487E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166982 -0.000000060 0.000083678 2 6 0.000167558 0.000000015 0.000084105 3 6 0.000159655 0.000000211 0.000077201 4 6 0.000135379 0.000000401 0.000059960 5 6 0.000136509 -0.000000338 0.000060796 6 6 0.000159113 -0.000000256 0.000076887 7 1 0.000015032 0.000000006 0.000007497 8 1 0.000015174 -0.000000022 0.000007573 9 1 0.000013973 -0.000000107 0.000006902 10 1 0.000010040 -0.000000312 0.000006415 11 1 0.000010364 0.000000147 0.000006318 12 1 0.000013858 0.000000087 0.000006825 13 1 0.000010668 -0.000000010 0.000002664 14 1 0.000010908 0.000000105 0.000002999 15 6 -0.000230757 0.000000242 -0.000121011 16 6 -0.000230659 -0.000000178 -0.000120944 17 6 -0.000095923 0.000000018 -0.000029904 18 1 -0.000001207 -0.000000004 0.000005359 19 1 -0.000004233 0.000000008 -0.000012427 20 8 -0.000206758 -0.000004346 -0.000094321 21 8 -0.000206554 0.000004395 -0.000094214 22 1 -0.000024570 -0.000001251 -0.000011182 23 1 -0.000024550 0.000001246 -0.000011178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230757 RMS 0.000078874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009468532 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08729 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872747 -0.730890 1.555308 2 6 0 0.872934 0.730974 1.555359 3 6 0 1.548588 1.420951 0.624697 4 6 0 2.351319 0.771451 -0.462903 5 6 0 2.351552 -0.771605 -0.462639 6 6 0 1.548377 -1.420976 0.624710 7 1 0 0.299172 -1.225324 2.336129 8 1 0 0.299623 1.225499 2.336315 9 1 0 1.552154 2.509609 0.607446 10 1 0 1.978655 1.136672 -1.442531 11 1 0 1.979637 -1.137262 -1.442384 12 1 0 1.551672 -2.509634 0.607388 13 1 0 3.398628 1.134603 -0.388897 14 1 0 3.398923 -1.134428 -0.387828 15 6 0 -1.174585 0.672719 -1.395511 16 6 0 -1.174587 -0.672738 -1.395464 17 6 0 -2.501274 0.000054 0.344108 18 1 0 -3.595516 0.000055 0.269550 19 1 0 -2.074707 0.000087 1.356275 20 8 0 -1.992909 1.166898 -0.367963 21 8 0 -1.992918 -1.166842 -0.367886 22 1 0 -0.716858 1.449608 -1.966546 23 1 0 -0.716849 -1.449667 -1.966436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439922 1.341159 0.000000 4 C 2.918283 2.502127 1.499701 0.000000 5 C 2.502125 2.918281 2.575724 1.543056 0.000000 6 C 1.341159 2.439922 2.841928 2.575724 1.499700 7 H 1.087720 2.183095 3.390105 4.004122 3.500175 8 H 2.183095 1.087720 2.127851 3.500177 4.004120 9 H 3.443961 2.126833 1.088800 2.192146 3.542666 10 H 3.701062 3.220955 2.130541 1.109927 2.177330 11 H 3.221257 3.701561 3.317089 2.177319 1.109922 12 H 2.126833 3.443961 3.930624 3.542665 2.192147 13 H 3.693247 3.212814 2.128854 1.110951 2.176106 14 H 3.212504 3.692738 3.313444 2.176117 1.110956 15 C 3.856037 3.592125 3.472285 3.648494 3.923005 16 C 3.591937 3.856177 3.985005 3.922673 3.648779 17 C 3.658593 3.658778 4.301053 4.979355 4.979580 18 H 4.706679 4.706867 5.348540 6.041224 6.041455 19 H 3.043259 3.043422 3.960091 4.847073 4.847238 20 O 3.938598 3.478829 3.686749 4.363222 4.758266 21 O 3.478615 3.938741 4.497127 4.757983 4.363440 22 H 4.436764 3.930355 3.442036 3.483469 4.075619 23 H 3.930157 4.436850 4.481810 4.075247 3.483713 6 7 8 9 10 6 C 0.000000 7 H 2.127850 0.000000 8 H 3.390105 2.450823 0.000000 9 H 3.930625 4.302096 2.491337 0.000000 10 H 3.316654 4.762139 4.136027 2.503850 0.000000 11 H 2.130577 4.136288 4.762736 4.205260 2.273934 12 H 1.088800 2.491336 4.302096 5.019242 4.204763 13 H 3.313882 4.754119 4.127818 2.508547 1.768184 14 H 2.128817 4.127548 4.753512 4.204775 2.878795 15 C 3.984894 4.438431 4.050355 3.849819 3.187536 16 C 3.472103 4.049951 4.438780 4.644792 3.635810 17 C 4.300900 3.648589 3.649058 4.774672 4.955173 18 H 5.348374 4.576123 4.576607 5.736771 5.940918 19 H 3.959968 2.845532 2.845971 4.473540 5.055184 20 O 4.497021 4.276503 3.545737 3.914303 4.114478 21 O 3.686543 3.545249 4.276884 5.199528 4.715340 22 H 4.481759 5.167262 4.426971 3.591303 2.763749 23 H 3.441818 4.426589 5.167533 5.239190 3.772184 11 12 13 14 15 11 H 0.000000 12 H 2.503622 0.000000 13 H 2.878323 4.205269 0.000000 14 H 1.768182 2.508780 2.269031 0.000000 15 C 3.636942 4.644508 4.705410 5.019779 0.000000 16 C 3.188591 3.849427 5.019358 4.705898 1.345457 17 C 4.956168 4.774330 6.052548 6.052694 2.288855 18 H 5.941931 5.736394 7.116095 7.116275 3.014268 19 H 5.056061 4.473271 5.855779 5.855736 2.972369 20 O 4.716424 5.199255 5.391674 5.862452 1.403468 21 O 4.115411 3.913869 5.862240 5.391975 2.260457 22 H 3.773292 5.238985 4.418759 5.109721 1.067310 23 H 2.764645 3.590862 5.109230 4.419384 2.244995 16 17 18 19 20 16 C 0.000000 17 C 2.288855 0.000000 18 H 3.014270 1.096779 0.000000 19 H 2.972368 1.098381 1.869179 0.000000 20 O 2.260458 1.458426 2.082378 2.083539 0.000000 21 O 1.403467 1.458426 2.082377 2.083540 2.333740 22 H 2.244995 3.259520 3.922755 3.871176 2.064872 23 H 1.067311 3.259521 3.922761 3.871172 3.321123 21 22 23 21 O 0.000000 22 H 3.321122 0.000000 23 H 2.064874 2.899276 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): 1.7412947 0.7782127 0.7548993 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 361.2180244900 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561424811356E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136777 -0.000000066 0.000068025 2 6 0.000137677 0.000000005 0.000068692 3 6 0.000132012 0.000000220 0.000063532 4 6 0.000113546 0.000000353 0.000050462 5 6 0.000115293 -0.000000239 0.000051753 6 6 0.000131168 -0.000000280 0.000063048 7 1 0.000012173 -0.000000023 0.000006000 8 1 0.000012393 -0.000000002 0.000006119 9 1 0.000011523 -0.000000094 0.000005668 10 1 0.000008680 -0.000000308 0.000005354 11 1 0.000009181 0.000000052 0.000005197 12 1 0.000011344 0.000000063 0.000005548 13 1 0.000008894 0.000000017 0.000002390 14 1 0.000009270 0.000000130 0.000002906 15 6 -0.000194302 0.000000272 -0.000100205 16 6 -0.000194179 -0.000000193 -0.000100112 17 6 -0.000077402 0.000000029 -0.000024642 18 1 0.000000394 -0.000000003 0.000004505 19 1 -0.000003872 0.000000010 -0.000011419 20 8 -0.000169275 -0.000004450 -0.000077626 21 8 -0.000168986 0.000004520 -0.000077474 22 1 -0.000021168 -0.000001357 -0.000008861 23 1 -0.000021141 0.000001346 -0.000008859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194302 RMS 0.000065362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011385667 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34517 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882469 -0.730891 1.560068 2 6 0 0.882750 0.730967 1.560189 3 6 0 1.558046 1.420944 0.629275 4 6 0 2.359550 0.771448 -0.459216 5 6 0 2.359967 -0.771605 -0.458818 6 6 0 1.557755 -1.420974 0.629225 7 1 0 0.309394 -1.225273 2.341284 8 1 0 0.310092 1.225439 2.341654 9 1 0 1.562033 2.509608 0.612308 10 1 0 1.985331 1.136473 -1.438356 11 1 0 1.987004 -1.137317 -1.438171 12 1 0 1.561335 -2.509637 0.612086 13 1 0 3.406881 1.134791 -0.386735 14 1 0 3.407417 -1.134365 -0.385021 15 6 0 -1.188343 0.672726 -1.403116 16 6 0 -1.188332 -0.672738 -1.403060 17 6 0 -2.506946 0.000057 0.342632 18 1 0 -3.601542 0.000048 0.273524 19 1 0 -2.075281 0.000099 1.352655 20 8 0 -2.002109 1.166898 -0.371985 21 8 0 -2.002098 -1.166836 -0.371895 22 1 0 -0.733272 1.449590 -1.976334 23 1 0 -0.733228 -1.449640 -1.976200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918270 2.502114 1.499688 0.000000 5 C 2.502111 2.918267 2.575712 1.543053 0.000000 6 C 1.341154 2.439913 2.841918 2.575712 1.499687 7 H 1.087716 2.183054 3.390070 4.004102 3.500176 8 H 2.183053 1.087716 2.127876 3.500180 4.004099 9 H 3.443965 2.126844 1.088804 2.192122 3.542650 10 H 3.700527 3.220464 2.130397 1.109954 2.177294 11 H 3.220965 3.701355 3.317083 2.177275 1.109946 12 H 2.126844 3.443965 3.930620 3.542648 2.192123 13 H 3.693707 3.213226 2.128931 1.110933 2.176137 14 H 3.212713 3.692864 3.313392 2.176155 1.110942 15 C 3.877998 3.615798 3.497585 3.672634 3.945668 16 C 3.615484 3.878223 4.007054 3.945122 3.673118 17 C 3.674857 3.675149 4.315698 4.992073 4.992457 18 H 4.721845 4.722142 5.363474 6.055294 6.055689 19 H 3.053792 3.054044 3.967763 4.852379 4.852667 20 O 3.956668 3.499391 3.706989 4.380418 4.774205 21 O 3.499036 3.956887 4.513710 4.773735 4.380796 22 H 4.457718 3.954104 3.469893 3.510993 4.099352 23 H 3.953766 4.457856 4.503186 4.098750 3.511415 6 7 8 9 10 6 C 0.000000 7 H 2.127874 0.000000 8 H 3.390070 2.450712 0.000000 9 H 3.930621 4.302069 2.491402 0.000000 10 H 3.316361 4.761543 4.135555 2.503977 0.000000 11 H 2.130456 4.135988 4.762534 4.205369 2.273791 12 H 1.088803 2.491400 4.302070 5.019245 4.204546 13 H 3.314118 4.754620 4.128247 2.508320 1.768251 14 H 2.128870 4.127802 4.753614 4.204598 2.878984 15 C 4.006875 4.457147 4.071130 3.873066 3.207571 16 C 3.497290 4.070454 4.457716 4.664069 3.653304 17 C 4.315467 3.664399 3.665154 4.788232 4.964264 18 H 5.363224 4.590476 4.591255 5.751102 5.952743 19 H 3.967587 2.857551 2.858248 4.480602 5.056644 20 O 4.513550 4.292710 3.565604 3.933803 4.127680 21 O 3.706667 3.564793 4.293314 5.214204 4.726750 22 H 4.503096 5.184966 4.447906 3.618443 2.788954 23 H 3.469533 4.447255 5.185405 5.257779 3.790491 11 12 13 14 15 11 H 0.000000 12 H 2.503599 0.000000 13 H 2.878202 4.205418 0.000000 14 H 1.768249 2.508707 2.269157 0.000000 15 C 3.655177 4.663604 4.728913 5.042133 0.000000 16 C 3.209335 3.872426 5.041434 4.729737 1.345464 17 C 4.965931 4.787701 6.065719 6.065977 2.288850 18 H 5.954440 5.750517 7.130328 7.130643 3.014490 19 H 5.058120 4.480200 5.862345 5.862294 2.972097 20 O 4.728550 5.213773 5.409105 5.878685 1.403443 21 O 4.129256 3.933114 5.878330 5.409628 2.260443 22 H 3.792310 5.257434 4.445986 5.133654 1.067326 23 H 2.790463 3.617712 5.132853 4.447042 2.244993 16 17 18 19 20 16 C 0.000000 17 C 2.288851 0.000000 18 H 3.014491 1.096775 0.000000 19 H 2.972096 1.098399 1.869224 0.000000 20 O 2.260444 1.458443 2.082404 2.083544 0.000000 21 O 1.403442 1.458444 2.082404 2.083546 2.333734 22 H 2.244994 3.259550 3.923010 3.870940 2.064896 23 H 1.067326 3.259552 3.923019 3.870933 3.321119 21 22 23 21 O 0.000000 22 H 3.321118 0.000000 23 H 2.064898 2.899230 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): 1.7388698 0.7713264 0.7488688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7291976295 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561795292288E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109595 -0.000000067 0.000053996 2 6 0.000111129 -0.000000029 0.000055133 3 6 0.000107694 0.000000236 0.000051661 4 6 0.000093828 0.000000319 0.000041864 5 6 0.000096807 -0.000000109 0.000044061 6 6 0.000106246 -0.000000326 0.000050827 7 1 0.000009564 -0.000000053 0.000004655 8 1 0.000009936 0.000000010 0.000004856 9 1 0.000009402 -0.000000088 0.000004620 10 1 0.000007349 -0.000000355 0.000004439 11 1 0.000008204 -0.000000080 0.000004167 12 1 0.000009097 0.000000035 0.000004415 13 1 0.000007260 0.000000072 0.000002038 14 1 0.000007905 0.000000176 0.000002918 15 6 -0.000162390 0.000000321 -0.000081860 16 6 -0.000162199 -0.000000208 -0.000081710 17 6 -0.000060129 0.000000050 -0.000019625 18 1 0.000002124 -0.000000002 0.000003885 19 1 -0.000003459 0.000000016 -0.000010768 20 8 -0.000135955 -0.000004719 -0.000063171 21 8 -0.000135513 0.000004828 -0.000062925 22 1 -0.000018267 -0.000001521 -0.000006737 23 1 -0.000018228 0.000001494 -0.000006739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162390 RMS 0.000053415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014357212 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60305 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636900 -0.698315 1.451553 2 6 0 0.636969 0.698407 1.451514 3 6 0 1.016081 1.352745 0.274089 4 6 0 2.119614 0.771331 -0.578430 5 6 0 2.119590 -0.771460 -0.578329 6 6 0 1.015905 -1.352734 0.274116 7 1 0 0.187192 -1.251867 2.270588 8 1 0 0.187268 1.252038 2.270505 9 1 0 0.872522 2.428970 0.184602 10 1 0 2.060164 1.156517 -1.613466 11 1 0 2.060308 -1.156776 -1.613321 12 1 0 0.872286 -2.428960 0.184698 13 1 0 3.090902 1.137670 -0.183531 14 1 0 3.090801 -1.137757 -0.183198 15 6 0 -0.571965 0.706673 -0.948482 16 6 0 -0.571972 -0.706730 -0.948422 17 6 0 -2.365329 0.000045 0.323591 18 1 0 -3.410894 0.000062 -0.009076 19 1 0 -2.199700 0.000084 1.408908 20 8 0 -1.711303 1.163858 -0.248646 21 8 0 -1.711362 -1.163825 -0.248569 22 1 0 -0.272013 1.407566 -1.706370 23 1 0 -0.272159 -1.407632 -1.706378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396722 0.000000 3 C 2.395213 1.399362 0.000000 4 C 2.911895 2.514802 1.510833 0.000000 5 C 2.514785 2.911861 2.540983 1.542791 0.000000 6 C 1.399381 2.395211 2.705479 2.540996 1.510848 7 H 1.086036 2.162580 3.384829 3.993055 3.475813 8 H 2.162574 1.086040 2.163966 3.475841 3.993027 9 H 3.382394 2.157637 1.089439 2.210254 3.518521 10 H 3.854922 3.410198 2.165982 1.105984 2.189094 11 H 3.410239 3.854972 3.309143 2.189090 1.105980 12 H 2.157651 3.382399 3.785494 3.518531 2.210268 13 H 3.473682 2.981293 2.135545 1.110652 2.178093 14 H 2.981133 3.473482 3.273557 2.178080 1.110654 15 C 3.032411 2.687299 2.105703 2.717668 3.092953 16 C 2.687252 3.032432 2.873654 3.092926 2.717657 17 C 3.282283 3.282334 3.642277 4.639315 4.639308 18 H 4.359564 4.359611 4.637677 5.612980 5.612981 19 H 2.921622 2.921671 3.668618 4.816722 4.816706 20 O 3.445638 2.936251 2.783443 3.865069 4.304635 21 O 2.936230 3.445700 3.747699 4.304651 3.865086 22 H 3.902991 3.361754 2.363137 2.719729 3.426426 23 H 3.361852 3.903101 3.633387 3.426474 2.719866 6 7 8 9 10 6 C 0.000000 7 H 2.163987 0.000000 8 H 3.384825 2.503905 0.000000 9 H 3.785479 4.285974 2.491130 0.000000 10 H 3.309045 4.939049 4.313014 2.502535 0.000000 11 H 2.166008 4.313044 4.939106 4.183413 2.313293 12 H 1.089443 2.491152 4.285975 4.857930 4.183311 13 H 3.273707 4.490447 3.803480 2.593104 1.762807 14 H 2.135543 3.803292 4.490243 4.216347 2.893366 15 C 2.873540 3.843776 3.351975 2.517286 2.751848 16 C 2.105534 3.351944 3.843788 3.633583 3.292736 17 C 3.642143 3.445786 3.445824 4.050021 4.967354 18 H 4.637543 4.439642 4.439673 4.927956 5.817554 19 H 3.668513 2.829687 2.829726 4.103286 5.349628 20 O 3.747556 3.973229 3.155704 2.909358 4.010829 21 O 2.783321 3.155695 3.973275 4.446602 4.633718 22 H 3.633224 4.806210 4.006328 2.434954 2.347490 23 H 2.363150 4.006435 4.806299 4.427823 3.467452 11 12 13 14 15 11 H 0.000000 12 H 2.502543 0.000000 13 H 2.893252 4.216479 0.000000 14 H 1.762818 2.593138 2.275427 0.000000 15 C 3.292919 3.633477 3.766630 4.171743 0.000000 16 C 2.752004 2.517125 4.171751 3.766597 1.413403 17 C 4.967507 4.049877 5.596590 5.596498 2.309469 18 H 5.817726 4.927812 6.602873 6.602802 3.072670 19 H 5.349754 4.103175 5.640960 5.640823 2.950607 20 O 4.633868 4.446466 4.802717 5.325591 1.413110 21 O 4.010997 2.909214 5.325678 4.802679 2.299319 22 H 3.467598 4.427696 3.701497 4.484110 1.074996 23 H 2.347763 2.434961 4.484172 3.701676 2.265960 16 17 18 19 20 16 C 0.000000 17 C 2.309476 0.000000 18 H 3.072688 1.097212 0.000000 19 H 2.950609 1.097882 1.864851 0.000000 20 O 2.299318 1.452469 2.073746 2.083360 0.000000 21 O 1.413132 1.452458 2.073740 2.083360 2.327682 22 H 2.265990 3.237875 3.835942 3.924531 2.062986 23 H 1.075011 3.237853 3.835896 3.924550 3.287655 21 22 23 21 O 0.000000 22 H 3.287699 0.000000 23 H 2.062997 2.815199 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): 1.9575018 1.0843990 0.9967761 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 382.2996348379 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= -0.012767 0.000001 -0.007452 Rot= 0.999999 -0.000003 0.001651 0.000001 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736998709573E-02 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001383932 0.005133471 0.003342510 2 6 -0.001386286 -0.005136317 0.003349877 3 6 -0.010139598 -0.002741267 -0.011319039 4 6 0.000694781 0.000106117 0.000137776 5 6 0.000692103 -0.000106664 0.000140666 6 6 -0.010138503 0.002745962 -0.011317222 7 1 0.000801545 -0.000160868 0.000281242 8 1 0.000803264 0.000160558 0.000282511 9 1 -0.000008332 -0.000072715 0.000067941 10 1 0.000224490 -0.000033429 -0.000025321 11 1 0.000223111 0.000032634 -0.000024878 12 1 -0.000008164 0.000073778 0.000068043 13 1 -0.000087631 0.000051943 0.000175199 14 1 -0.000088285 -0.000053349 0.000173863 15 6 0.010709329 0.007318901 0.009127820 16 6 0.010713089 -0.007320989 0.009126512 17 6 0.000661722 0.000001047 -0.000315754 18 1 0.000063035 0.000000065 -0.000045824 19 1 0.000007427 0.000000020 -0.000017374 20 8 -0.000026968 -0.000483540 -0.000689758 21 8 -0.000023591 0.000483474 -0.000692398 22 1 -0.001151897 -0.000728059 -0.000915964 23 1 -0.001150708 0.000729228 -0.000910429 ------------------------------------------------------------------- Cartesian Forces: Max 0.011319039 RMS 0.003936324 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 = 0.000016779 at pt 43 Maximum DWI gradient std dev = 0.027268394 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635343 -0.692432 1.455320 2 6 0 0.635412 0.692524 1.455286 3 6 0 1.004140 1.349449 0.261006 4 6 0 2.120483 0.771458 -0.578247 5 6 0 2.120456 -0.771588 -0.578144 6 6 0 1.003966 -1.349435 0.261033 7 1 0 0.198290 -1.254579 2.275134 8 1 0 0.198385 1.254746 2.275066 9 1 0 0.872728 2.428505 0.185730 10 1 0 2.063287 1.155971 -1.614005 11 1 0 2.063414 -1.156236 -1.613857 12 1 0 0.872496 -2.428492 0.185828 13 1 0 3.089882 1.138418 -0.181222 14 1 0 3.089779 -1.138519 -0.180904 15 6 0 -0.559517 0.714845 -0.937644 16 6 0 -0.559520 -0.714902 -0.937582 17 6 0 -2.364525 0.000046 0.323214 18 1 0 -3.410072 0.000062 -0.009708 19 1 0 -2.199597 0.000084 1.408670 20 8 0 -1.711372 1.163446 -0.249246 21 8 0 -1.711429 -1.163412 -0.249170 22 1 0 -0.287457 1.399804 -1.721976 23 1 0 -0.287579 -1.399879 -1.721949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384956 0.000000 3 C 2.394092 1.412025 0.000000 4 C 2.912733 2.519310 1.511503 0.000000 5 C 2.519287 2.912699 2.539515 1.543046 0.000000 6 C 1.412040 2.394090 2.698884 2.539525 1.511515 7 H 1.085872 2.157414 3.389258 3.992673 3.474076 8 H 2.157410 1.085875 2.171323 3.474107 3.992642 9 H 3.377641 2.163729 1.089631 2.210511 3.518654 10 H 3.856991 3.416747 2.162151 1.106308 2.189008 11 H 3.416775 3.857038 3.303882 2.189007 1.106305 12 H 2.163736 3.377642 3.780982 3.518660 2.210518 13 H 3.472038 2.983523 2.142527 1.109965 2.178407 14 H 2.983367 3.471852 3.276456 2.178401 1.109966 15 C 3.022316 2.674783 2.069905 2.704584 3.085608 16 C 2.674731 3.022338 2.853628 3.085581 2.704567 17 C 3.280304 3.280356 3.629416 4.639289 4.639280 18 H 4.357893 4.357941 4.623786 5.612961 5.612959 19 H 2.918670 2.918719 3.660853 4.817255 4.817236 20 O 3.443385 2.938467 2.769288 3.865878 4.305280 21 O 2.938443 3.443448 3.734845 4.305295 3.865889 22 H 3.914616 3.383330 2.367060 2.738816 3.438218 23 H 3.383386 3.914700 3.627596 3.438244 2.738918 6 7 8 9 10 6 C 0.000000 7 H 2.171339 0.000000 8 H 3.389254 2.509325 0.000000 9 H 3.780968 4.287841 2.489533 0.000000 10 H 3.303784 4.941090 4.314219 2.505159 0.000000 11 H 2.162168 4.314234 4.941142 4.184091 2.312207 12 H 1.089635 2.489543 4.287841 4.856997 4.183988 13 H 3.276591 4.485691 3.795740 2.591283 1.762689 14 H 2.142524 3.795563 4.485495 4.215851 2.893467 15 C 2.853516 3.843806 3.344759 2.499985 2.744295 16 C 2.069734 3.344708 3.843831 3.632379 3.291934 17 C 3.629283 3.457181 3.457239 4.049213 4.969356 18 H 4.623653 4.451393 4.451447 4.927262 5.819583 19 H 3.660749 2.841619 2.841678 4.102681 5.352085 20 O 3.734704 3.983233 3.166647 2.909838 4.013811 21 O 2.769166 3.166615 3.983296 4.446221 4.635816 22 H 3.627452 4.822716 4.029072 2.458373 2.365821 23 H 2.367034 4.029125 4.822791 4.431938 3.474275 11 12 13 14 15 11 H 0.000000 12 H 2.505153 0.000000 13 H 2.893358 4.215967 0.000000 14 H 1.762695 2.591306 2.276938 0.000000 15 C 3.292107 3.632274 3.750960 4.162328 0.000000 16 C 2.744432 2.499822 4.162333 3.750919 1.429747 17 C 4.969494 4.049071 5.594721 5.594631 2.314898 18 H 5.819739 4.927118 6.601112 6.601040 3.081824 19 H 5.352196 4.102569 5.639340 5.639207 2.950582 20 O 4.635957 4.446085 4.801801 5.324919 1.414887 21 O 4.013958 2.909693 5.325001 4.801757 2.308408 22 H 3.474424 4.431823 3.721379 4.497078 1.076273 23 H 2.366054 2.458339 4.497114 3.721514 2.271814 16 17 18 19 20 16 C 0.000000 17 C 2.314908 0.000000 18 H 3.081845 1.097272 0.000000 19 H 2.950585 1.097915 1.864684 0.000000 20 O 2.308410 1.451832 2.072781 2.083377 0.000000 21 O 1.414909 1.451824 2.072777 2.083378 2.326858 22 H 2.271844 3.233625 3.826468 3.926377 2.062118 23 H 1.076279 3.233602 3.826430 3.926383 3.281261 21 22 23 21 O 0.000000 22 H 3.281300 0.000000 23 H 2.062121 2.799683 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): 1.9604926 1.0870192 0.9989669 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 382.4144466571 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= -0.000035 0.000000 -0.000187 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112067676392E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002618463 0.008985134 0.006242052 2 6 -0.002618263 -0.008985013 0.006244944 3 6 -0.021207613 -0.005905735 -0.022600865 4 6 0.001432786 0.000197334 0.000264597 5 6 0.001430798 -0.000198437 0.000264763 6 6 -0.021207238 0.005907376 -0.022602317 7 1 0.001692177 -0.000392724 0.000634427 8 1 0.001693173 0.000392375 0.000635108 9 1 0.000004401 -0.000134312 0.000151089 10 1 0.000489928 -0.000088304 -0.000079507 11 1 0.000488999 0.000088121 -0.000079444 12 1 0.000004938 0.000134294 0.000151463 13 1 -0.000188770 0.000130684 0.000378423 14 1 -0.000188965 -0.000131301 0.000377685 15 6 0.021912633 0.014023711 0.018824490 16 6 0.021915599 -0.014022916 0.018827851 17 6 0.001491077 0.000000185 -0.000687447 18 1 0.000130855 -0.000000057 -0.000097216 19 1 0.000018475 -0.000000006 -0.000032285 20 8 -0.000053884 -0.000991211 -0.001417759 21 8 -0.000051802 0.000991523 -0.001418885 22 1 -0.002286158 -0.001354363 -0.001991214 23 1 -0.002284683 0.001353643 -0.001989955 ------------------------------------------------------------------- Cartesian Forces: Max 0.022602317 RMS 0.007939626 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 = 0.000013100 at pt 13 Maximum DWI gradient std dev = 0.010879117 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633858 -0.687406 1.458863 2 6 0 0.633927 0.687497 1.458830 3 6 0 0.991829 1.346042 0.247988 4 6 0 2.121282 0.771561 -0.578090 5 6 0 2.121254 -0.771691 -0.577988 6 6 0 0.991655 -1.346027 0.248014 7 1 0 0.210033 -1.257517 2.279758 8 1 0 0.210133 1.257682 2.279693 9 1 0 0.872783 2.427812 0.186704 10 1 0 2.066711 1.155333 -1.614582 11 1 0 2.066833 -1.155599 -1.614433 12 1 0 0.872554 -2.427799 0.186804 13 1 0 3.088505 1.139393 -0.178519 14 1 0 3.088400 -1.139497 -0.178205 15 6 0 -0.546889 0.722809 -0.926719 16 6 0 -0.546891 -0.722865 -0.926656 17 6 0 -2.363629 0.000046 0.322815 18 1 0 -3.409151 0.000062 -0.010400 19 1 0 -2.199461 0.000084 1.408444 20 8 0 -1.711381 1.163007 -0.249855 21 8 0 -1.711437 -1.162974 -0.249780 22 1 0 -0.302646 1.391191 -1.736329 23 1 0 -0.302760 -1.391268 -1.736293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374904 0.000000 3 C 2.393590 1.424048 0.000000 4 C 2.913794 2.523556 1.512646 0.000000 5 C 2.523532 2.913761 2.538234 1.543252 0.000000 6 C 1.424063 2.393589 2.692070 2.538245 1.512658 7 H 1.085598 2.153298 3.393791 3.992158 3.472104 8 H 2.153294 1.085601 2.178689 3.472137 3.992128 9 H 3.373434 2.168883 1.090024 2.210617 3.518558 10 H 3.859380 3.423098 2.158913 1.106604 2.188818 11 H 3.423123 3.859426 3.298857 2.188817 1.106601 12 H 2.168888 3.373435 3.776222 3.518564 2.210623 13 H 3.470376 2.984975 2.149573 1.109269 2.178851 14 H 2.984821 3.470192 3.279506 2.178846 1.109269 15 C 3.012286 2.662033 2.033718 2.691293 3.078008 16 C 2.661978 3.012308 2.833342 3.077980 2.691274 17 C 3.278433 3.278484 3.616130 4.639105 4.639095 18 H 4.356290 4.356338 4.609452 5.612768 5.612765 19 H 2.915970 2.916019 3.652752 4.817709 4.817689 20 O 3.441495 2.940439 2.754758 3.866558 4.305789 21 O 2.940413 3.441558 3.721637 4.305804 3.866567 22 H 3.925156 3.403144 2.369644 2.756970 3.448928 23 H 3.403189 3.925234 3.620248 3.448948 2.757062 6 7 8 9 10 6 C 0.000000 7 H 2.178704 0.000000 8 H 3.393789 2.515199 0.000000 9 H 3.776208 4.289728 2.487753 0.000000 10 H 3.298759 4.943175 4.315407 2.507847 0.000000 11 H 2.158930 4.315416 4.943226 4.184577 2.310933 12 H 1.090029 2.487760 4.289727 4.855611 4.184476 13 H 3.279638 4.480391 3.787061 2.588983 1.762553 14 H 2.149572 3.786886 4.480196 4.215188 2.893661 15 C 2.833230 3.843971 3.337702 2.482381 2.736994 16 C 2.033544 3.337645 3.843999 3.630676 3.291168 17 C 3.615997 3.469125 3.469189 4.048078 4.971530 18 H 4.609319 4.463722 4.463782 4.926233 5.821779 19 H 3.652648 2.854192 2.854256 4.101853 5.354765 20 O 3.721495 3.993709 3.178017 2.910020 4.017028 21 O 2.754635 3.177979 3.993775 4.445498 4.638063 22 H 3.620109 4.838124 4.050827 2.480780 2.384177 23 H 2.369606 4.050866 4.838197 4.434545 3.480572 11 12 13 14 15 11 H 0.000000 12 H 2.507838 0.000000 13 H 2.893554 4.215301 0.000000 14 H 1.762558 2.589001 2.278890 0.000000 15 C 3.291338 3.630576 3.734894 4.152563 0.000000 16 C 2.737124 2.482220 4.152568 3.734850 1.445674 17 C 4.971663 4.047939 5.592424 5.592334 2.320402 18 H 5.821930 4.926093 6.598929 6.598857 3.091043 19 H 5.354872 4.101743 5.637292 5.637160 2.950646 20 O 4.638201 4.445366 4.800474 5.323960 1.417025 21 O 4.017170 2.909879 5.324041 4.800428 2.317454 22 H 3.480722 4.434436 3.740331 4.509027 1.077895 23 H 2.384399 2.480739 4.509055 3.740453 2.276912 16 17 18 19 20 16 C 0.000000 17 C 2.320413 0.000000 18 H 3.091064 1.097337 0.000000 19 H 2.950650 1.097971 1.864528 0.000000 20 O 2.317457 1.451157 2.071763 2.083403 0.000000 21 O 1.417047 1.451149 2.071759 2.083405 2.325981 22 H 2.276941 3.228469 3.816339 3.927172 2.060633 23 H 1.077903 3.228446 3.816303 3.927176 3.273841 21 22 23 21 O 0.000000 22 H 3.273878 0.000000 23 H 2.060634 2.782459 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): 1.9635157 1.0897380 1.0011885 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 382.5406846767 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173333557852E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.67D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003414682 0.010455108 0.007907500 2 6 -0.003414171 -0.010454706 0.007910196 3 6 -0.030331394 -0.008575178 -0.030996356 4 6 0.001778356 0.000213639 0.000292730 5 6 0.001776238 -0.000214897 0.000292511 6 6 -0.030331084 0.008576222 -0.030998424 7 1 0.002462662 -0.000605230 0.000906900 8 1 0.002463468 0.000604873 0.000907512 9 1 -0.000029572 -0.000206013 0.000165227 10 1 0.000747081 -0.000141947 -0.000125419 11 1 0.000746255 0.000141813 -0.000125354 12 1 -0.000028813 0.000205921 0.000165761 13 1 -0.000339654 0.000227988 0.000611601 14 1 -0.000339930 -0.000228458 0.000610975 15 6 0.030737189 0.018570966 0.026398596 16 6 0.030739938 -0.018570020 0.026402016 17 6 0.002325553 0.000000039 -0.001006225 18 1 0.000198825 -0.000000082 -0.000147329 19 1 0.000030923 0.000000000 -0.000044943 20 8 0.000147839 -0.001448423 -0.001981889 21 8 0.000149958 0.001448722 -0.001982636 22 1 -0.003038148 -0.001940371 -0.002582212 23 1 -0.003036837 0.001940036 -0.002580739 ------------------------------------------------------------------- Cartesian Forces: Max 0.030998424 RMS 0.010987840 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 = 0.000017665 at pt 28 Maximum DWI gradient std dev = 0.006640237 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632482 -0.683354 1.462001 2 6 0 0.632551 0.683446 1.461969 3 6 0 0.979003 1.342392 0.235123 4 6 0 2.121953 0.771634 -0.577987 5 6 0 2.121924 -0.771764 -0.577884 6 6 0 0.978830 -1.342377 0.235148 7 1 0 0.222487 -1.260705 2.284384 8 1 0 0.222590 1.260869 2.284322 9 1 0 0.872443 2.426799 0.187307 10 1 0 2.070601 1.154609 -1.615216 11 1 0 2.070719 -1.154876 -1.615067 12 1 0 0.872218 -2.426787 0.187411 13 1 0 3.086579 1.140649 -0.175197 14 1 0 3.086472 -1.140755 -0.174885 15 6 0 -0.534021 0.730326 -0.915609 16 6 0 -0.534022 -0.730382 -0.915545 17 6 0 -2.362602 0.000046 0.322385 18 1 0 -3.408104 0.000061 -0.011163 19 1 0 -2.199289 0.000084 1.408214 20 8 0 -1.711283 1.162538 -0.250476 21 8 0 -1.711339 -1.162505 -0.250401 22 1 0 -0.317122 1.381773 -1.749047 23 1 0 -0.317230 -1.381851 -1.749005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366800 0.000000 3 C 2.393524 1.435058 0.000000 4 C 2.914972 2.527353 1.514347 0.000000 5 C 2.527328 2.914939 2.537106 1.543398 0.000000 6 C 1.435073 2.393523 2.684769 2.537116 1.514359 7 H 1.085239 2.150405 3.398221 3.991433 3.469798 8 H 2.150401 1.085241 2.185869 3.469833 3.991402 9 H 3.369789 2.172923 1.090679 2.210548 3.518171 10 H 3.862067 3.429147 2.156525 1.106866 2.188517 11 H 3.429170 3.862112 3.294145 2.188516 1.106863 12 H 2.172927 3.369790 3.770994 3.518177 2.210553 13 H 3.468428 2.985230 2.156603 1.108564 2.179459 14 H 2.985077 3.468246 3.282614 2.179454 1.108565 15 C 3.002041 2.648767 1.997011 2.677666 3.069915 16 C 2.648710 3.002062 2.812415 3.069886 2.677644 17 C 3.276627 3.276679 3.602198 4.638669 4.638658 18 H 4.354721 4.354770 4.594477 5.612320 5.612316 19 H 2.913573 2.913622 3.644102 4.818031 4.818010 20 O 3.439932 2.942033 2.739671 3.867010 4.306066 21 O 2.942006 3.439995 3.707854 4.306081 3.867018 22 H 3.934123 3.420551 2.370321 2.773579 3.458076 23 H 3.420586 3.934195 3.610885 3.458092 2.773663 6 7 8 9 10 6 C 0.000000 7 H 2.185885 0.000000 8 H 3.398220 2.521574 0.000000 9 H 3.770980 4.291603 2.485794 0.000000 10 H 3.294047 4.945316 4.316576 2.510606 0.000000 11 H 2.156543 4.316582 4.945365 4.184832 2.309485 12 H 1.090684 2.485798 4.291603 4.853586 4.184732 13 H 3.282743 4.474266 3.777051 2.586115 1.762402 14 H 2.156603 3.776877 4.474071 4.214327 2.894001 15 C 2.812304 3.844017 3.330690 2.464262 2.730114 16 C 1.996835 3.330629 3.844046 3.627978 3.290410 17 C 3.602065 3.481611 3.481679 4.046343 4.973993 18 H 4.594344 4.476635 4.476698 4.924584 5.824275 19 H 3.643999 2.867449 2.867515 4.100622 5.357801 20 O 3.707713 4.004634 3.189786 2.909579 4.020600 21 O 2.739547 3.189743 4.004703 4.444167 4.640561 22 H 3.610750 4.852055 4.071114 2.501322 2.402236 23 H 2.370273 4.071142 4.852123 4.435138 3.486154 11 12 13 14 15 11 H 0.000000 12 H 2.510596 0.000000 13 H 2.893895 4.214437 0.000000 14 H 1.762407 2.586128 2.281404 0.000000 15 C 3.290577 3.627881 3.718241 4.142172 0.000000 16 C 2.730239 2.464105 4.142176 3.718194 1.460708 17 C 4.974123 4.046207 5.589466 5.589375 2.325864 18 H 5.824422 4.924447 6.596116 6.596043 3.100268 19 H 5.357904 4.100514 5.634579 5.634447 2.950683 20 O 4.640696 4.444039 4.798502 5.322531 1.419562 21 O 4.020738 2.909442 5.322611 4.798455 2.326239 22 H 3.486305 4.435034 3.757702 4.519468 1.079837 23 H 2.402449 2.501276 4.519491 3.757815 2.280973 16 17 18 19 20 16 C 0.000000 17 C 2.325876 0.000000 18 H 3.100290 1.097419 0.000000 19 H 2.950687 1.098042 1.864367 0.000000 20 O 2.326243 1.450439 2.070706 2.083436 0.000000 21 O 1.419584 1.450432 2.070702 2.083438 2.325044 22 H 2.281002 3.222420 3.805724 3.926821 2.058510 23 H 1.079846 3.222397 3.805690 3.926821 3.265408 21 22 23 21 O 0.000000 22 H 3.265445 0.000000 23 H 2.058510 2.763624 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): 1.9668264 1.0926546 1.0035149 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 382.6902954447 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250519323579E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003732008 0.009910772 0.008208545 2 6 -0.003731226 -0.009910402 0.008211393 3 6 -0.037041648 -0.010710503 -0.036078575 4 6 0.001671934 0.000166169 0.000204227 5 6 0.001669569 -0.000167485 0.000203835 6 6 -0.037040442 0.010711035 -0.036080182 7 1 0.003055080 -0.000771154 0.001065147 8 1 0.003055807 0.000770754 0.001065710 9 1 -0.000138330 -0.000308226 0.000092292 10 1 0.000989360 -0.000180375 -0.000156478 11 1 0.000988577 0.000180233 -0.000156390 12 1 -0.000137438 0.000308103 0.000092918 13 1 -0.000536610 0.000331963 0.000874127 14 1 -0.000536963 -0.000332351 0.000873561 15 6 0.036740796 0.020589124 0.031579241 16 6 0.036742424 -0.020587534 0.031582132 17 6 0.003114657 0.000000008 -0.001268174 18 1 0.000264166 -0.000000096 -0.000190367 19 1 0.000045422 -0.000000001 -0.000055134 20 8 0.000623875 -0.001818043 -0.002363901 21 8 0.000626192 0.001818305 -0.002364462 22 1 -0.003347274 -0.002416161 -0.002670479 23 1 -0.003345919 0.002415864 -0.002668985 ------------------------------------------------------------------- Cartesian Forces: Max 0.037041648 RMS 0.012959916 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 = 0.000015454 at pt 45 Maximum DWI gradient std dev = 0.004610034 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631217 -0.680176 1.464702 2 6 0 0.631287 0.680268 1.464671 3 6 0 0.965690 1.338499 0.222441 4 6 0 2.122450 0.771676 -0.577939 5 6 0 2.122420 -0.771807 -0.577837 6 6 0 0.965517 -1.338483 0.222466 7 1 0 0.235616 -1.264109 2.288918 8 1 0 0.235722 1.264271 2.288858 9 1 0 0.871573 2.425433 0.187416 10 1 0 2.075002 1.153848 -1.615880 11 1 0 2.075117 -1.154116 -1.615731 12 1 0 0.871351 -2.425422 0.187522 13 1 0 3.084014 1.142177 -0.171148 14 1 0 3.083906 -1.142284 -0.170839 15 6 0 -0.520960 0.737339 -0.904326 16 6 0 -0.520961 -0.737394 -0.904261 17 6 0 -2.361431 0.000046 0.321922 18 1 0 -3.406918 0.000061 -0.012001 19 1 0 -2.199074 0.000084 1.407976 20 8 0 -1.711046 1.162040 -0.251105 21 8 0 -1.711101 -1.162007 -0.251030 22 1 0 -0.330510 1.371691 -1.759886 23 1 0 -0.330613 -1.371771 -1.759838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360444 0.000000 3 C 2.393770 1.445071 0.000000 4 C 2.916167 2.530648 1.516572 0.000000 5 C 2.530622 2.916134 2.536111 1.543483 0.000000 6 C 1.445087 2.393771 2.676983 2.536122 1.516585 7 H 1.084809 2.148613 3.402485 3.990417 3.467084 8 H 2.148610 1.084811 2.192817 3.467120 3.990386 9 H 3.366607 2.175942 1.091563 2.210288 3.517467 10 H 3.864990 3.434878 2.155015 1.107081 2.188134 11 H 3.434899 3.865033 3.289807 2.188133 1.107078 12 H 2.175945 3.366608 3.765265 3.517473 2.210292 13 H 3.466005 2.984147 2.163504 1.107860 2.180227 14 H 2.983994 3.465823 3.285695 2.180223 1.107861 15 C 2.991513 2.634972 1.959879 2.663705 3.061303 16 C 2.634914 2.991534 2.790864 3.061274 2.663682 17 C 3.274842 3.274895 3.587630 4.637925 4.637914 18 H 4.353149 4.353199 4.578874 5.611559 5.611554 19 H 2.911446 2.911496 3.634912 4.818172 4.818151 20 O 3.438597 2.943215 2.724023 3.867156 4.306040 21 O 2.943187 3.438661 3.693496 4.306055 3.867162 22 H 3.941198 3.435242 2.368724 2.788194 3.465356 23 H 3.435269 3.941265 3.599360 3.465366 2.788271 6 7 8 9 10 6 C 0.000000 7 H 2.192832 0.000000 8 H 3.402486 2.528380 0.000000 9 H 3.765252 4.293423 2.483680 0.000000 10 H 3.289709 4.947454 4.317653 2.513373 0.000000 11 H 2.155033 4.317655 4.947503 4.184857 2.307964 12 H 1.091569 2.483681 4.293422 4.850855 4.184759 13 H 3.285823 4.467159 3.765542 2.582675 1.762240 14 H 2.163505 3.765369 4.466964 4.213238 2.894521 15 C 2.790755 3.843827 3.323650 2.445550 2.723749 16 C 1.959703 3.323587 3.843858 3.624140 3.289715 17 C 3.587498 3.494541 3.494611 4.043873 4.976774 18 H 4.578741 4.490035 4.490101 4.922163 5.827101 19 H 3.634809 2.881312 2.881381 4.098898 5.361213 20 O 3.693356 4.015895 3.201839 2.908330 4.024529 21 O 2.723899 3.201792 4.015966 4.442090 4.643336 22 H 3.599229 4.864232 4.089558 2.519397 2.419644 23 H 2.368668 4.089576 4.864297 4.433487 3.490910 11 12 13 14 15 11 H 0.000000 12 H 2.513363 0.000000 13 H 2.894417 4.213345 0.000000 14 H 1.762245 2.582685 2.284461 0.000000 15 C 3.289880 3.624047 3.700984 4.131107 0.000000 16 C 2.723870 2.445396 4.131112 3.700933 1.474733 17 C 4.976901 4.043741 5.585736 5.585645 2.331227 18 H 5.827245 4.922029 6.592568 6.592494 3.109434 19 H 5.361314 4.098792 5.631077 5.630945 2.950652 20 O 4.643469 4.441965 4.795768 5.320519 1.422453 21 O 4.024663 2.908197 5.320598 4.795718 2.334683 22 H 3.491063 4.433389 3.773027 4.528065 1.081969 23 H 2.419850 2.519347 4.528083 3.773131 2.283960 16 17 18 19 20 16 C 0.000000 17 C 2.331238 0.000000 18 H 3.109456 1.097519 0.000000 19 H 2.950657 1.098122 1.864194 0.000000 20 O 2.334687 1.449687 2.069625 2.083474 0.000000 21 O 1.422476 1.449680 2.069622 2.083476 2.324047 22 H 2.283990 3.215583 3.794834 3.925326 2.055785 23 H 1.081979 3.215560 3.794801 3.925325 3.256081 21 22 23 21 O 0.000000 22 H 3.256118 0.000000 23 H 2.055784 2.743462 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): 1.9705075 1.0957999 1.0059729 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 382.8679693272 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337457713972E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003725992 0.008409049 0.007606075 2 6 -0.003724918 -0.008408814 0.007609021 3 6 -0.041700220 -0.012342781 -0.038686477 4 6 0.001219862 0.000086982 0.000055347 5 6 0.001217273 -0.000088308 0.000054856 6 6 -0.041697382 0.012342656 -0.038686984 7 1 0.003492242 -0.000890831 0.001127267 8 1 0.003492936 0.000890392 0.001127796 9 1 -0.000301637 -0.000422203 -0.000041434 10 1 0.001208685 -0.000198394 -0.000171386 11 1 0.001207907 0.000198231 -0.000171261 12 1 -0.000300662 0.000422063 -0.000040760 13 1 -0.000757714 0.000428252 0.001147712 14 1 -0.000758129 -0.000428570 0.001147164 15 6 0.040444621 0.020815636 0.034871163 16 6 0.040444584 -0.020813178 0.034872991 17 6 0.003838841 0.000000020 -0.001476855 18 1 0.000324795 -0.000000101 -0.000226198 19 1 0.000061933 -0.000000006 -0.000063453 20 8 0.001313537 -0.002104604 -0.002597344 21 8 0.001316058 0.002104838 -0.002597824 22 1 -0.003309021 -0.002755240 -0.002430436 23 1 -0.003307599 0.002754912 -0.002428980 ------------------------------------------------------------------- Cartesian Forces: Max 0.041700220 RMS 0.014122492 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 = 0.000011427 at pt 45 Maximum DWI gradient std dev = 0.003373882 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630061 -0.677729 1.466963 2 6 0 0.630132 0.677821 1.466933 3 6 0 0.951938 1.334386 0.209957 4 6 0 2.122734 0.771689 -0.577945 5 6 0 2.122704 -0.771820 -0.577843 6 6 0 0.951766 -1.334370 0.209982 7 1 0 0.249399 -1.267690 2.293279 8 1 0 0.249508 1.267850 2.293222 9 1 0 0.870072 2.423710 0.186949 10 1 0 2.079926 1.153103 -1.616537 11 1 0 2.080038 -1.153370 -1.616387 12 1 0 0.869854 -2.423699 0.187058 13 1 0 3.080748 1.143951 -0.166304 14 1 0 3.080638 -1.144060 -0.165997 15 6 0 -0.507770 0.743827 -0.892891 16 6 0 -0.507771 -0.743882 -0.892825 17 6 0 -2.360110 0.000046 0.321427 18 1 0 -3.405582 0.000061 -0.012913 19 1 0 -2.198805 0.000084 1.407724 20 8 0 -1.710640 1.161512 -0.251739 21 8 0 -1.710694 -1.161478 -0.251664 22 1 0 -0.342515 1.361114 -1.768755 23 1 0 -0.342613 -1.361194 -1.768701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355550 0.000000 3 C 2.394217 1.454175 0.000000 4 C 2.917282 2.533416 1.519270 0.000000 5 C 2.533390 2.917248 2.535237 1.543509 0.000000 6 C 1.454191 2.394220 2.668756 2.535247 1.519285 7 H 1.084323 2.147748 3.406552 3.989032 3.463885 8 H 2.147744 1.084326 2.199506 3.463921 3.989001 9 H 3.363773 2.178086 1.092638 2.209842 3.516448 10 H 3.868078 3.440288 2.154368 1.107241 2.187703 11 H 3.440307 3.868120 3.285891 2.187702 1.107238 12 H 2.178088 3.363774 3.759052 3.516453 2.209844 13 H 3.462939 2.981654 2.170178 1.107167 2.181145 14 H 2.981501 3.462758 3.288678 2.181141 1.107167 15 C 2.980670 2.620676 1.922441 2.649437 3.052185 16 C 2.620618 2.980691 2.768768 3.052157 2.649413 17 C 3.273034 3.273088 3.572471 4.636830 4.636818 18 H 4.351535 4.351585 4.562683 5.610433 5.610427 19 H 2.909541 2.909591 3.625216 4.818086 4.818065 20 O 3.437386 2.943977 2.707835 3.866928 4.305652 21 O 2.943948 3.437450 3.678592 4.305667 3.866932 22 H 3.946220 3.447116 2.364662 2.800519 3.470588 23 H 3.447135 3.946282 3.585680 3.470595 2.800588 6 7 8 9 10 6 C 0.000000 7 H 2.199521 0.000000 8 H 3.406553 2.535541 0.000000 9 H 3.759039 4.295149 2.481430 0.000000 10 H 3.285793 4.949518 4.318543 2.516099 0.000000 11 H 2.154387 4.318542 4.949565 4.184680 2.306473 12 H 1.092645 2.481429 4.295148 4.847410 4.184584 13 H 3.288804 4.458935 3.752404 2.578693 1.762074 14 H 2.170179 3.752231 4.458741 4.211907 2.895246 15 C 2.768660 3.843330 3.316532 2.426213 2.717966 16 C 1.922266 3.316466 3.843362 3.619117 3.289147 17 C 3.572339 3.507833 3.507906 4.040583 4.979876 18 H 4.562551 4.503844 4.503913 4.918866 5.830259 19 H 3.625114 2.895715 2.895786 4.096616 5.364993 20 O 3.678453 4.027393 3.214080 2.906143 4.028788 21 O 2.707712 3.214029 4.027465 4.439179 4.646392 22 H 3.585554 4.874535 4.105952 2.534612 2.436116 23 H 2.364598 4.105960 4.874597 4.429523 3.494787 11 12 13 14 15 11 H 0.000000 12 H 2.516087 0.000000 13 H 2.895143 4.212012 0.000000 14 H 1.762079 2.578699 2.288012 0.000000 15 C 3.289309 3.619028 3.683135 4.119365 0.000000 16 C 2.718083 2.426064 4.119371 3.683083 1.487709 17 C 4.980001 4.040454 5.581159 5.581066 2.336438 18 H 5.830400 4.918736 6.588209 6.588134 3.118472 19 H 5.365091 4.096514 5.626693 5.626561 2.950523 20 O 4.646524 4.439058 4.792182 5.317834 1.425634 21 O 4.028918 2.906013 5.317914 4.792130 2.342731 22 H 3.494941 4.429430 3.785993 4.534613 1.084200 23 H 2.436314 2.534559 4.534626 3.786087 2.285921 16 17 18 19 20 16 C 0.000000 17 C 2.336450 0.000000 18 H 3.118495 1.097632 0.000000 19 H 2.950527 1.098207 1.864006 0.000000 20 O 2.342736 1.448908 2.068535 2.083516 0.000000 21 O 1.425657 1.448901 2.068531 2.083518 2.322990 22 H 2.285950 3.208123 3.783890 3.922784 2.052545 23 H 1.084209 3.208100 3.783859 3.922780 3.246031 21 22 23 21 O 0.000000 22 H 3.246066 0.000000 23 H 2.052543 2.722308 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): 1.9746027 1.0991914 1.0085805 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 383.0765623135 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000064 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429761235671E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003537207 0.006708357 0.006536946 2 6 -0.003535888 -0.006708291 0.006539881 3 6 -0.044690086 -0.013483677 -0.039615685 4 6 0.000534042 -0.000000503 -0.000101048 5 6 0.000531309 -0.000000805 -0.000101598 6 6 -0.044685065 0.013482716 -0.039614619 7 1 0.003807363 -0.000969779 0.001117613 8 1 0.003808049 0.000969306 0.001118108 9 1 -0.000493873 -0.000529452 -0.000205685 10 1 0.001397448 -0.000195453 -0.000169730 11 1 0.001396644 0.000195266 -0.000169566 12 1 -0.000492845 0.000529293 -0.000204984 13 1 -0.000984161 0.000507478 0.001414768 14 1 -0.000984608 -0.000507730 0.001414204 15 6 0.042376589 0.019980207 0.036738753 16 6 0.042374542 -0.019976735 0.036739154 17 6 0.004488428 0.000000056 -0.001635909 18 1 0.000380328 -0.000000100 -0.000255970 19 1 0.000080450 -0.000000014 -0.000070187 20 8 0.002147185 -0.002320434 -0.002718197 21 8 0.002149863 0.002320669 -0.002718670 22 1 -0.003034979 -0.002961349 -0.002019461 23 1 -0.003033527 0.002960975 -0.002018117 ------------------------------------------------------------------- Cartesian Forces: Max 0.044690086 RMS 0.014711459 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 = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542757 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54699 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629009 -0.675863 1.468799 2 6 0 0.629080 0.675954 1.468770 3 6 0 0.937804 1.330088 0.197677 4 6 0 2.122774 0.771675 -0.577996 5 6 0 2.122743 -0.771806 -0.577894 6 6 0 0.937634 -1.330073 0.197703 7 1 0 0.263834 -1.271414 2.297401 8 1 0 0.263945 1.271572 2.297345 9 1 0 0.867877 2.421654 0.185871 10 1 0 2.085369 1.152421 -1.617148 11 1 0 2.085477 -1.152689 -1.616998 12 1 0 0.867663 -2.421644 0.185982 13 1 0 3.076738 1.145939 -0.160618 14 1 0 3.076627 -1.146049 -0.160313 15 6 0 -0.494515 0.749802 -0.881332 16 6 0 -0.494518 -0.749855 -0.881266 17 6 0 -2.358630 0.000046 0.320902 18 1 0 -3.404083 0.000060 -0.013905 19 1 0 -2.198471 0.000084 1.407456 20 8 0 -1.710038 1.160953 -0.252376 21 8 0 -1.710092 -1.160920 -0.252301 22 1 0 -0.352948 1.350205 -1.775698 23 1 0 -0.353040 -1.350287 -1.775639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351817 0.000000 3 C 2.394774 1.462491 0.000000 4 C 2.918230 2.535653 1.522383 0.000000 5 C 2.535625 2.918197 2.534473 1.543481 0.000000 6 C 1.462507 2.394778 2.660161 2.534484 1.522398 7 H 1.083797 2.147621 3.410409 3.987202 3.460126 8 H 2.147618 1.083799 2.205927 3.460163 3.987170 9 H 3.361186 2.179523 1.093867 2.209229 3.515140 10 H 3.871262 3.445386 2.154544 1.107341 2.187258 11 H 3.445403 3.871304 3.282436 2.187257 1.107338 12 H 2.179524 3.361187 3.752406 3.515145 2.209230 13 H 3.459095 2.977721 2.176540 1.106493 2.182195 14 H 2.977568 3.458915 3.291501 2.182191 1.106493 15 C 2.969502 2.605935 1.884816 2.634900 3.042599 16 C 2.605877 2.969524 2.746239 3.042572 2.634876 17 C 3.271163 3.271218 3.556778 4.635344 4.635331 18 H 4.349841 4.349892 4.545957 5.608898 5.608892 19 H 2.907802 2.907852 3.615065 4.817731 4.817708 20 O 3.436201 2.944324 2.691138 3.866267 4.304850 21 O 2.944293 3.436265 3.663189 4.304865 3.866270 22 H 3.949171 3.456236 2.358103 2.810407 3.473717 23 H 3.456248 3.949229 3.569967 3.473720 2.810469 6 7 8 9 10 6 C 0.000000 7 H 2.205942 0.000000 8 H 3.410413 2.542986 0.000000 9 H 3.752394 4.296764 2.479061 0.000000 10 H 3.282340 4.951430 4.319148 2.518753 0.000000 11 H 2.154564 4.319143 4.951475 4.184354 2.305110 12 H 1.093874 2.479058 4.296763 4.843297 4.184259 13 H 3.291625 4.449481 3.737535 2.574213 1.761913 14 H 2.176541 3.737363 4.449287 4.210335 2.896191 15 C 2.746133 3.842493 3.309304 2.406268 2.712809 16 C 1.884644 3.309237 3.842526 3.612945 3.288767 17 C 3.556649 3.521431 3.521507 4.036429 4.983285 18 H 4.545827 4.518009 4.518081 4.914638 5.833730 19 H 3.614965 2.910611 2.910684 4.093746 5.369114 20 O 3.663052 4.039053 3.226442 2.902942 4.033335 21 O 2.691016 3.226387 4.039126 4.435397 4.649717 22 H 3.569846 4.882975 4.120245 2.546795 2.451457 23 H 2.358034 4.120244 4.883034 4.423313 3.497786 11 12 13 14 15 11 H 0.000000 12 H 2.518740 0.000000 13 H 2.896089 4.210438 0.000000 14 H 1.761917 2.574215 2.291988 0.000000 15 C 3.288927 3.612859 3.664725 4.106967 0.000000 16 C 2.712923 2.406124 4.106974 3.664672 1.499657 17 C 4.983407 4.036304 5.575676 5.575582 2.341457 18 H 5.833868 4.914511 6.582979 6.582902 3.127319 19 H 5.369210 4.093646 5.621358 5.621225 2.950269 20 O 4.649847 4.435279 4.787680 5.314405 1.429030 21 O 4.033462 2.902816 5.314485 4.787626 2.350353 22 H 3.497940 4.423225 3.796439 4.539023 1.086470 23 H 2.451648 2.546739 4.539033 3.796526 2.286958 16 17 18 19 20 16 C 0.000000 17 C 2.341469 0.000000 18 H 3.127341 1.097756 0.000000 19 H 2.950273 1.098294 1.863804 0.000000 20 O 2.350358 1.448110 2.067445 2.083561 0.000000 21 O 1.429053 1.448104 2.067441 2.083563 2.321873 22 H 2.286986 3.200222 3.773093 3.919343 2.048907 23 H 1.086480 3.200200 3.773064 3.919338 3.235445 21 22 23 21 O 0.000000 22 H 3.235479 0.000000 23 H 2.048905 2.700493 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): 1.9791219 1.1028373 1.0113486 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 383.3173745890 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524303614307E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.33D-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 -0.003249272 0.005164120 0.005275218 2 6 -0.003247799 -0.005164244 0.005277983 3 6 -0.046273300 -0.014144109 -0.039359897 4 6 -0.000297424 -0.000082933 -0.000232521 5 6 -0.000300187 0.000081662 -0.000233112 6 6 -0.046265670 0.014142148 -0.039356880 7 1 0.004025685 -0.001013926 0.001056151 8 1 0.004026373 0.001013435 0.001056611 9 1 -0.000694480 -0.000617501 -0.000376358 10 1 0.001550622 -0.000173849 -0.000152218 11 1 0.001549772 0.000173640 -0.000152016 12 1 -0.000693422 0.000617307 -0.000375644 13 1 -0.001202780 0.000564852 0.001662210 14 1 -0.001203228 -0.000565035 0.001661597 15 6 0.042895278 0.018548510 0.037476916 16 6 0.042891054 -0.018543944 0.037475626 17 6 0.005060105 0.000000093 -0.001749836 18 1 0.000430801 -0.000000092 -0.000280819 19 1 0.000100890 -0.000000025 -0.000075630 20 8 0.003064078 -0.002473724 -0.002753127 21 8 0.003066801 0.002474003 -0.002753632 22 1 -0.002617655 -0.003050497 -0.001545888 23 1 -0.002616244 0.003050110 -0.001544732 ------------------------------------------------------------------- Cartesian Forces: Max 0.046273300 RMS 0.014867435 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 = 0.000006536 at pt 45 Maximum DWI gradient std dev = 0.002017028 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80482 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628055 -0.674440 1.470235 2 6 0 0.628126 0.674531 1.470207 3 6 0 0.923345 1.325649 0.185602 4 6 0 2.122542 0.771637 -0.578082 5 6 0 2.122509 -0.771769 -0.577980 6 6 0 0.923178 -1.325634 0.185629 7 1 0 0.278951 -1.275255 2.301235 8 1 0 0.279065 1.275411 2.301181 9 1 0 0.864945 2.419306 0.184177 10 1 0 2.091319 1.151848 -1.617673 11 1 0 2.091424 -1.152117 -1.617522 12 1 0 0.864735 -2.419297 0.184291 13 1 0 3.071947 1.148101 -0.154054 14 1 0 3.071834 -1.148211 -0.153752 15 6 0 -0.481262 0.755287 -0.869677 16 6 0 -0.481266 -0.755339 -0.869612 17 6 0 -2.356982 0.000046 0.320347 18 1 0 -3.402404 0.000060 -0.014982 19 1 0 -2.198057 0.000083 1.407170 20 8 0 -1.709217 1.160365 -0.253013 21 8 0 -1.709270 -1.160331 -0.252939 22 1 0 -0.361711 1.339100 -1.780848 23 1 0 -0.361798 -1.339183 -1.780786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348971 0.000000 3 C 2.395377 1.470142 0.000000 4 C 2.918943 2.537359 1.525849 0.000000 5 C 2.537331 2.918909 2.533814 1.543405 0.000000 6 C 1.470158 2.395383 2.651283 2.533826 1.525864 7 H 1.083243 2.148068 3.414066 3.984853 3.455732 8 H 2.148066 1.083245 2.212080 3.455770 3.984821 9 H 3.358769 2.180412 1.095216 2.208484 3.513589 10 H 3.874486 3.450183 2.155498 1.107378 2.186832 11 H 3.450198 3.874526 3.279480 2.186832 1.107375 12 H 2.180412 3.358770 3.745405 3.513594 2.208484 13 H 3.454356 2.972331 2.182517 1.105846 2.183356 14 H 2.972179 3.454177 3.294108 2.183352 1.105846 15 C 2.958021 2.590814 1.847118 2.620131 3.032591 16 C 2.590757 2.958045 2.723402 3.032566 2.620108 17 C 3.269193 3.269248 3.540610 4.633428 4.633415 18 H 4.348037 4.348089 4.528744 5.606910 5.606902 19 H 2.906177 2.906229 3.604511 4.817062 4.817039 20 O 3.434958 2.944265 2.673965 3.865120 4.303588 21 O 2.944233 3.435022 3.647339 4.303603 3.865122 22 H 3.950129 3.462772 2.349144 2.817831 3.474768 23 H 3.462777 3.950183 3.552408 3.474766 2.817887 6 7 8 9 10 6 C 0.000000 7 H 2.212094 0.000000 8 H 3.414071 2.550666 0.000000 9 H 3.745394 4.298268 2.476582 0.000000 10 H 3.279385 4.953115 4.319369 2.521330 0.000000 11 H 2.155519 4.319361 4.953158 4.183950 2.303965 12 H 1.095224 2.476576 4.298267 4.838603 4.183856 13 H 3.294231 4.438685 3.720830 2.569284 1.761768 14 H 2.182517 3.720658 4.438491 4.208531 2.897368 15 C 2.723298 3.841316 3.301964 2.385758 2.708308 16 C 1.846952 3.301896 3.841351 3.605707 3.288639 17 C 3.540484 3.535315 3.535393 4.031399 4.986978 18 H 4.528617 4.532513 4.532587 4.909449 5.837485 19 H 3.604414 2.925989 2.926064 4.090273 5.373544 20 O 3.647205 4.050833 3.238891 2.898686 4.038124 21 O 2.673846 3.238833 4.050907 4.430740 4.653295 22 H 3.552292 4.889653 4.132507 2.555945 2.465572 23 H 2.349071 4.132498 4.889710 4.414999 3.499946 11 12 13 14 15 11 H 0.000000 12 H 2.521317 0.000000 13 H 2.897268 4.208632 0.000000 14 H 1.761772 2.569284 2.296312 0.000000 15 C 3.288796 3.605626 3.645780 4.093940 0.000000 16 C 2.708420 2.385621 4.093950 3.645727 1.510625 17 C 4.987097 4.031277 5.569233 5.569139 2.346246 18 H 5.837619 4.909325 6.576820 6.576743 3.135911 19 H 5.373637 4.090175 5.615007 5.614874 2.949872 20 O 4.653422 4.430626 4.782204 5.310163 1.432563 21 O 4.038247 2.898563 5.310243 4.782149 2.357533 22 H 3.500102 4.414917 3.804332 4.541298 1.088744 23 H 2.465756 2.555886 4.541304 3.804411 2.287181 16 17 18 19 20 16 C 0.000000 17 C 2.346256 0.000000 18 H 3.135932 1.097886 0.000000 19 H 2.949876 1.098381 1.863591 0.000000 20 O 2.357537 1.447301 2.066361 2.083609 0.000000 21 O 1.432585 1.447295 2.066358 2.083611 2.320696 22 H 2.287207 3.192051 3.762595 3.915174 2.044994 23 H 1.088754 3.192029 3.762568 3.915168 3.224495 21 22 23 21 O 0.000000 22 H 3.224528 0.000000 23 H 2.044990 2.678283 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): 1.9840514 1.1067422 1.0142847 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 383.5907645326 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618657661406E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.56D-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 -0.002904101 0.003888063 0.003974450 2 6 -0.002902581 -0.003888374 0.003976899 3 6 -0.046600172 -0.014330945 -0.038179942 4 6 -0.001207515 -0.000153324 -0.000321306 5 6 -0.001210169 0.000152098 -0.000321914 6 6 -0.046589647 0.014327817 -0.038174722 7 1 0.004162964 -0.001028333 0.000958155 8 1 0.004163661 0.001027835 0.000958561 9 1 -0.000887758 -0.000678316 -0.000536029 10 1 0.001664894 -0.000136990 -0.000120273 11 1 0.001663981 0.000136764 -0.000120039 12 1 -0.000886673 0.000678075 -0.000535303 13 1 -0.001404098 0.000598273 0.001880390 14 1 -0.001404509 -0.000598383 0.001879700 15 6 0.042212631 0.016777470 0.037242846 16 6 0.042206115 -0.016771760 0.037239669 17 6 0.005552599 0.000000145 -0.001823053 18 1 0.000476134 -0.000000078 -0.000301470 19 1 0.000123042 -0.000000037 -0.000079985 20 8 0.004011447 -0.002567742 -0.002719816 21 8 0.004014119 0.002568109 -0.002720401 22 1 -0.002127835 -0.003041742 -0.001078664 23 1 -0.002126530 0.003041375 -0.001077750 ------------------------------------------------------------------- Cartesian Forces: Max 0.046600172 RMS 0.014661978 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= -0.0010598139 Current lowest Hessian eigenvalue = 0.0005782228 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685599 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627194 -0.673350 1.471295 2 6 0 0.627266 0.673441 1.471268 3 6 0 0.908612 1.321114 0.173733 4 6 0 2.122007 0.771578 -0.578189 5 6 0 2.121974 -0.771710 -0.578088 6 6 0 0.908449 -1.321101 0.173762 7 1 0 0.294821 -1.279199 2.304749 8 1 0 0.294938 1.279354 2.304696 9 1 0 0.861242 2.416721 0.181877 10 1 0 2.097772 1.151424 -1.618071 11 1 0 2.097874 -1.151694 -1.617919 12 1 0 0.861037 -2.416713 0.181994 13 1 0 3.066326 1.150398 -0.146567 14 1 0 3.066212 -1.150508 -0.146267 15 6 0 -0.468071 0.760310 -0.857955 16 6 0 -0.468077 -0.760360 -0.857892 17 6 0 -2.355149 0.000046 0.319761 18 1 0 -3.400523 0.000060 -0.016157 19 1 0 -2.197545 0.000083 1.406863 20 8 0 -1.708151 1.159747 -0.253652 21 8 0 -1.708203 -1.159714 -0.253577 22 1 0 -0.368788 1.327883 -1.784394 23 1 0 -0.368870 -1.327968 -1.784329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346791 0.000000 3 C 2.395986 1.477238 0.000000 4 C 2.919361 2.538535 1.529610 0.000000 5 C 2.538506 2.919328 2.533258 1.543288 0.000000 6 C 1.477253 2.395993 2.642215 2.533271 1.529625 7 H 1.082668 2.148957 3.417542 3.981913 3.450620 8 H 2.148954 1.082670 2.217959 3.450659 3.981880 9 H 3.356474 2.180894 1.096661 2.207652 3.511850 10 H 3.877703 3.454688 2.157188 1.107350 2.186457 11 H 3.454700 3.877742 3.277063 2.186457 1.107347 12 H 2.180893 3.356476 3.738139 3.511855 2.207651 13 H 3.448608 2.965449 2.188028 1.105233 2.184607 14 H 2.965298 3.448430 3.296446 2.184603 1.105234 15 C 2.946251 2.575381 1.809458 2.605168 3.022209 16 C 2.575326 2.946277 2.700381 3.022185 2.605146 17 C 3.267088 3.267144 3.524015 4.631037 4.631023 18 H 4.346090 4.346143 4.511085 5.604414 5.604406 19 H 2.904620 2.904672 3.593597 4.816032 4.816009 20 O 3.433588 2.943809 2.656340 3.863433 4.301819 21 O 2.943776 3.433652 3.631091 4.301833 3.863433 22 H 3.949231 3.466952 2.337961 2.822847 3.473811 23 H 3.466952 3.949283 3.533214 3.473807 2.822897 6 7 8 9 10 6 C 0.000000 7 H 2.217972 0.000000 8 H 3.417549 2.558553 0.000000 9 H 3.738129 4.299679 2.473998 0.000000 10 H 3.276971 4.954500 4.319106 2.523846 0.000000 11 H 2.157209 4.319094 4.954541 4.183553 2.303119 12 H 1.096668 2.473990 4.299679 4.833434 4.183462 13 H 3.296566 4.426413 3.702150 2.563951 1.761653 14 H 2.188027 3.701979 4.426218 4.206506 2.898788 15 C 2.700281 3.839830 3.294533 2.364746 2.704496 16 C 1.809299 3.294466 3.839868 3.597507 3.288826 17 C 3.523892 3.549506 3.549585 4.025482 4.990929 18 H 4.510961 4.547381 4.547459 4.903276 5.841491 19 H 3.593503 2.941879 2.941956 4.086185 5.378249 20 O 3.630962 4.062729 3.251432 2.893346 4.043113 21 O 2.656225 3.251371 4.062805 4.425218 4.657107 22 H 3.533104 4.894726 4.142891 2.562180 2.478451 23 H 2.337886 4.142876 4.894782 4.404752 3.501336 11 12 13 14 15 11 H 0.000000 12 H 2.523831 0.000000 13 H 2.898690 4.206606 0.000000 14 H 1.761657 2.563948 2.300905 0.000000 15 C 3.288979 3.597429 3.626321 4.080304 0.000000 16 C 2.704606 2.364617 4.080317 3.626269 1.520670 17 C 4.991044 4.025364 5.561759 5.561664 2.350761 18 H 5.841622 4.903157 6.569659 6.569581 3.144181 19 H 5.378338 4.086090 5.607558 5.607425 2.949309 20 O 4.657232 4.425108 4.775687 5.305031 1.436151 21 O 4.043231 2.893227 5.305110 4.775630 2.364252 22 H 3.501491 4.404674 3.809723 4.541487 1.091003 23 H 2.478627 2.562121 4.541490 3.809793 2.286681 16 17 18 19 20 16 C 0.000000 17 C 2.350770 0.000000 18 H 3.144200 1.098020 0.000000 19 H 2.949313 1.098467 1.863368 0.000000 20 O 2.364254 1.446484 2.065285 2.083659 0.000000 21 O 1.436172 1.446478 2.065282 2.083662 2.319461 22 H 2.286706 3.183748 3.752492 3.910438 2.040916 23 H 1.091012 3.183727 3.752467 3.910431 3.213311 21 22 23 21 O 0.000000 22 H 3.213343 0.000000 23 H 2.040912 2.655851 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): 1.9893642 1.1109123 1.0173967 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 383.8967667653 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710725719337E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002518950 0.002879602 0.002719854 2 6 -0.002517506 -0.002880104 0.002721832 3 6 -0.045736490 -0.014041515 -0.036192785 4 6 -0.002143499 -0.000207823 -0.000357031 5 6 -0.002145889 0.000206638 -0.000357635 6 6 -0.045722934 0.014037112 -0.036185215 7 1 0.004227352 -0.001016629 0.000835374 8 1 0.004228058 0.001016140 0.000835708 9 1 -0.001061378 -0.000706450 -0.000672300 10 1 0.001737629 -0.000088475 -0.000075629 11 1 0.001736640 0.000088240 -0.000075373 12 1 -0.001060271 0.000706148 -0.000671563 13 1 -0.001580155 0.000606792 0.002061360 14 1 -0.001580488 -0.000606823 0.002060567 15 6 0.040436140 0.014795654 0.036098226 16 6 0.040427358 -0.014788818 0.036093065 17 6 0.005963283 0.000000208 -0.001858726 18 1 0.000515928 -0.000000059 -0.000318132 19 1 0.000146632 -0.000000050 -0.000083364 20 8 0.004940726 -0.002601818 -0.002629130 21 8 0.004943244 0.002602330 -0.002629831 22 1 -0.001618286 -0.002952924 -0.000659955 23 1 -0.001617144 0.002952623 -0.000659319 ------------------------------------------------------------------- Cartesian Forces: Max 0.045736490 RMS 0.014124296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487224 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32049 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626427 -0.672508 1.472001 2 6 0 0.626499 0.672599 1.471975 3 6 0 0.893645 1.316535 0.162080 4 6 0 2.121136 0.771501 -0.578304 5 6 0 2.121102 -0.771634 -0.578203 6 6 0 0.893487 -1.316524 0.162112 7 1 0 0.311575 -1.283247 2.307921 8 1 0 0.311694 1.283399 2.307869 9 1 0 0.856727 2.413962 0.178987 10 1 0 2.104742 1.151192 -1.618293 11 1 0 2.104839 -1.151463 -1.618140 12 1 0 0.856525 -2.413955 0.179107 13 1 0 3.059804 1.152792 -0.138079 14 1 0 3.059689 -1.152902 -0.137783 15 6 0 -0.455005 0.764891 -0.846199 16 6 0 -0.455015 -0.764938 -0.846137 17 6 0 -2.353105 0.000046 0.319140 18 1 0 -3.398405 0.000060 -0.017447 19 1 0 -2.196912 0.000083 1.406530 20 8 0 -1.706807 1.159099 -0.254292 21 8 0 -1.706858 -1.159065 -0.254217 22 1 0 -0.374212 1.316588 -1.786552 23 1 0 -0.374291 -1.316673 -1.786484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345107 0.000000 3 C 2.396580 1.483862 0.000000 4 C 2.919430 2.539166 1.533612 0.000000 5 C 2.539137 2.919396 2.532809 1.543134 0.000000 6 C 1.483876 2.396588 2.633059 2.532822 1.533627 7 H 1.082079 2.150190 3.420863 3.978290 3.444684 8 H 2.150187 1.082081 2.223551 3.444723 3.978257 9 H 3.354284 2.181092 1.098177 2.206785 3.509986 10 H 3.880878 3.458903 2.159588 1.107254 2.186164 11 H 3.458912 3.880915 3.275239 2.186164 1.107251 12 H 2.181091 3.354286 3.730714 3.509991 2.206783 13 H 3.441715 2.956997 2.192979 1.104663 2.185929 14 H 2.956848 3.441538 3.298452 2.185925 1.104663 15 C 2.934223 2.559706 1.771946 2.590041 3.011488 16 C 2.559654 2.934251 2.677297 3.011467 2.590022 17 C 3.264817 3.264873 3.507021 4.628107 4.628093 18 H 4.343970 4.344024 4.492998 5.601340 5.601332 19 H 2.903086 2.903139 3.582352 4.814581 4.814557 20 O 3.432033 2.942957 2.638276 3.861134 4.299480 21 O 2.942922 3.432097 3.614487 4.299495 3.861133 22 H 3.946638 3.469026 2.324785 2.825552 3.470932 23 H 3.469022 3.946687 3.512599 3.470925 2.825596 6 7 8 9 10 6 C 0.000000 7 H 2.223562 0.000000 8 H 3.420871 2.566646 0.000000 9 H 3.730705 4.301034 2.471309 0.000000 10 H 3.275149 4.955512 4.318246 2.526330 0.000000 11 H 2.159610 4.318231 4.955550 4.183265 2.302655 12 H 1.098185 2.471299 4.301034 4.827916 4.183176 13 H 3.298570 4.412478 3.681281 2.558248 1.761585 14 H 2.192976 3.681112 4.412284 4.204272 2.900463 15 C 2.677201 3.838096 3.287069 2.343306 2.701419 16 C 1.771798 3.287003 3.838136 3.588447 3.289397 17 C 3.506903 3.564072 3.564153 4.018663 4.995116 18 H 4.492880 4.562692 4.562772 4.896086 5.845720 19 H 3.582261 2.958369 2.958449 4.081468 5.383199 20 O 3.614364 4.074782 3.264118 2.886886 4.048267 21 O 2.638165 3.264054 4.074859 4.418841 4.661146 22 H 3.512496 4.898383 4.151609 2.565694 2.490156 23 H 2.324712 4.151588 4.898437 4.392735 3.502035 11 12 13 14 15 11 H 0.000000 12 H 2.526315 0.000000 13 H 2.900367 4.204370 0.000000 14 H 1.761589 2.558242 2.305693 0.000000 15 C 3.289546 3.588373 3.606354 4.066062 0.000000 16 C 2.701526 2.343186 4.066078 3.606304 1.529829 17 C 4.995227 4.018549 5.553148 5.553054 2.354949 18 H 5.845847 4.895971 6.561388 6.561309 3.152047 19 H 5.383285 4.081375 5.598895 5.598762 2.948551 20 O 4.661269 4.418735 4.768032 5.298906 1.439708 21 O 4.048380 2.886772 5.298985 4.767973 2.370482 22 H 3.502190 4.392662 3.812711 4.539658 1.093235 23 H 2.490325 2.565635 4.539659 3.812775 2.285511 16 17 18 19 20 16 C 0.000000 17 C 2.354956 0.000000 18 H 3.152062 1.098155 0.000000 19 H 2.948554 1.098550 1.863141 0.000000 20 O 2.370482 1.445659 2.064213 2.083711 0.000000 21 O 1.439728 1.445653 2.064210 2.083713 2.318165 22 H 2.285533 3.175412 3.742823 3.905278 2.036770 23 H 1.093243 3.175392 3.742799 3.905270 3.201978 21 22 23 21 O 0.000000 22 H 3.202008 0.000000 23 H 2.036767 2.633261 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): 1.9950264 1.1153601 1.0206965 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 384.2355631786 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798513881703E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.87D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002096670 0.002097384 0.001561943 2 6 -0.002095427 -0.002098072 0.001563301 3 6 -0.043686528 -0.013261949 -0.033431496 4 6 -0.003060366 -0.000243541 -0.000331582 5 6 -0.003062336 0.000242389 -0.000332159 6 6 -0.043670017 0.013256224 -0.033421607 7 1 0.004220953 -0.000980512 0.000697158 8 1 0.004221660 0.000980049 0.000697395 9 1 -0.001204970 -0.000697985 -0.000776086 10 1 0.001765860 -0.000031787 -0.000019959 11 1 0.001764793 0.000031551 -0.000019695 12 1 -0.001203840 0.000697615 -0.000775333 13 1 -0.001723080 0.000589563 0.002197241 14 1 -0.001723293 -0.000589512 0.002196323 15 6 0.037601828 0.012658460 0.034039807 16 6 0.037590965 -0.012650597 0.034032700 17 6 0.006285332 0.000000292 -0.001857882 18 1 0.000549266 -0.000000033 -0.000330425 19 1 0.000171419 -0.000000066 -0.000085744 20 8 0.005803550 -0.002571805 -0.002486880 21 8 0.005805825 0.002572521 -0.002487741 22 1 -0.001127929 -0.002798407 -0.000314812 23 1 -0.001126992 0.002798216 -0.000314469 ------------------------------------------------------------------- Cartesian Forces: Max 0.043686528 RMS 0.013258047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401497 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57833 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625761 -0.671852 1.472366 2 6 0 0.625833 0.671943 1.472340 3 6 0 0.878475 1.311974 0.150659 4 6 0 2.119875 0.771409 -0.578406 5 6 0 2.119841 -0.771542 -0.578305 6 6 0 0.878323 -1.311964 0.150695 7 1 0 0.329431 -1.287409 2.310743 8 1 0 0.329554 1.287560 2.310692 9 1 0 0.851330 2.411100 0.175514 10 1 0 2.112267 1.151199 -1.618281 11 1 0 2.112360 -1.151471 -1.618127 12 1 0 0.851133 -2.411095 0.175637 13 1 0 3.052268 1.155242 -0.128462 14 1 0 3.052152 -1.155352 -0.128170 15 6 0 -0.442138 0.769035 -0.834447 16 6 0 -0.442152 -0.769079 -0.834388 17 6 0 -2.350805 0.000046 0.318480 18 1 0 -3.395999 0.000059 -0.018878 19 1 0 -2.196122 0.000083 1.406164 20 8 0 -1.705141 1.158419 -0.254936 21 8 0 -1.705192 -1.158385 -0.254862 22 1 0 -0.378050 1.305189 -1.787553 23 1 0 -0.378125 -1.305275 -1.787484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343794 0.000000 3 C 2.397152 1.490070 0.000000 4 C 2.919083 2.539216 1.537798 0.000000 5 C 2.539186 2.919050 2.532472 1.542951 0.000000 6 C 1.490083 2.397162 2.623938 2.532486 1.537812 7 H 1.081480 2.151705 3.424063 3.973866 3.437774 8 H 2.151703 1.081481 2.228824 3.437813 3.973832 9 H 3.352208 2.181118 1.099743 2.205945 3.508073 10 H 3.883982 3.462818 2.162693 1.107086 2.185987 11 H 3.462825 3.884016 3.274085 2.185988 1.107083 12 H 2.181116 3.352211 3.723253 3.508079 2.205942 13 H 3.433491 2.946817 2.197237 1.104144 2.187299 14 H 2.946670 3.433317 3.300048 2.187295 1.104145 15 C 2.921977 2.543866 1.734714 2.574777 3.000454 16 C 2.543817 2.922008 2.654271 3.000436 2.574761 17 C 3.262337 3.262394 3.489637 4.624542 4.624527 18 H 4.341638 4.341692 4.474481 5.597581 5.597572 19 H 2.901534 2.901587 3.570783 4.812618 4.812594 20 O 3.430243 2.941697 2.619762 3.858129 4.296487 21 O 2.941661 3.430306 3.597562 4.296502 3.858127 22 H 3.942511 3.469248 2.309884 2.826055 3.466201 23 H 3.469241 3.942559 3.490763 3.466192 2.826096 6 7 8 9 10 6 C 0.000000 7 H 2.228833 0.000000 8 H 3.424071 2.574969 0.000000 9 H 3.723245 4.302390 2.468518 0.000000 10 H 3.273998 4.956061 4.316653 2.528837 0.000000 11 H 2.162715 4.316635 4.956097 4.183211 2.302670 12 H 1.099750 2.468506 4.302390 4.822195 4.183125 13 H 3.300163 4.396602 3.657890 2.552197 1.761585 14 H 2.197232 3.657724 4.396409 4.201836 2.902412 15 C 2.654181 3.836209 3.279676 2.321521 2.699153 16 C 1.734579 3.279613 3.836252 3.578623 3.290442 17 C 3.489526 3.579152 3.579236 4.010896 4.999520 18 H 4.474370 4.578596 4.578678 4.887812 5.850145 19 H 3.570697 2.975621 2.975703 4.076085 5.388371 20 O 3.597446 4.087086 3.277058 2.879243 4.053562 21 O 2.619659 3.276991 4.087164 4.411604 4.665413 22 H 3.490668 4.900829 4.158921 2.566719 2.500808 23 H 2.309814 4.158897 4.900883 4.379082 3.502134 11 12 13 14 15 11 H 0.000000 12 H 2.528821 0.000000 13 H 2.902319 4.201932 0.000000 14 H 1.761589 2.552190 2.310595 0.000000 15 C 3.290586 3.578554 3.585867 4.051192 0.000000 16 C 2.699259 2.321412 4.051212 3.585821 1.538114 17 C 4.999628 4.010788 5.543233 5.543139 2.358727 18 H 5.850268 4.887702 6.551839 6.551761 3.159394 19 H 5.388453 4.075995 5.588834 5.588702 2.947555 20 O 4.665532 4.411503 4.759091 5.291639 1.443132 21 O 4.053670 2.879133 5.291718 4.759032 2.376167 22 H 3.502288 4.379015 3.813417 4.535868 1.095436 23 H 2.500970 2.566663 4.535868 3.813476 2.283668 16 17 18 19 20 16 C 0.000000 17 C 2.358732 0.000000 18 H 3.159405 1.098289 0.000000 19 H 2.947557 1.098628 1.862914 0.000000 20 O 2.376164 1.444824 2.063134 2.083760 0.000000 21 O 1.443149 1.444818 2.063131 2.083762 2.316804 22 H 2.283686 3.167101 3.733575 3.899809 2.032640 23 H 1.095443 3.167082 3.733554 3.899802 3.190527 21 22 23 21 O 0.000000 22 H 3.190555 0.000000 23 H 2.032637 2.610464 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010001 1.1201099 1.0242041 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 384.6079272655 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879999575389E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001630491 0.001491834 0.000536075 2 6 -0.001629577 -0.001492713 0.000536668 3 6 -0.040412441 -0.011969633 -0.029883455 4 6 -0.003915244 -0.000257130 -0.000235522 5 6 -0.003916639 0.000255999 -0.000236055 6 6 -0.040393381 0.011962676 -0.029871514 7 1 0.004140279 -0.000919446 0.000551306 8 1 0.004140973 0.000919031 0.000551422 9 1 -0.001308908 -0.000649837 -0.000839988 10 1 0.001745472 0.000029665 0.000045153 11 1 0.001744331 -0.000029890 0.000045409 12 1 -0.001307762 0.000649396 -0.000839222 13 1 -0.001823329 0.000545226 0.002278662 14 1 -0.001823377 -0.000545091 0.002277604 15 6 0.033700811 0.010383355 0.031020337 16 6 0.033688340 -0.010374695 0.031011547 17 6 0.006504631 0.000000397 -0.001818409 18 1 0.000574471 -0.000000003 -0.000337217 19 1 0.000197251 -0.000000082 -0.000086919 20 8 0.006546422 -0.002469449 -0.002294747 21 8 0.006548368 0.002470432 -0.002295812 22 1 -0.000685455 -0.002587714 -0.000057689 23 1 -0.000684745 0.002587673 -0.000057631 ------------------------------------------------------------------- Cartesian Forces: Max 0.040412441 RMS 0.012052259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440283 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625217 -0.671336 1.472390 2 6 0 0.625290 0.671426 1.472364 3 6 0 0.863123 1.307510 0.139507 4 6 0 2.118146 0.771306 -0.578464 5 6 0 2.118111 -0.771439 -0.578363 6 6 0 0.862979 -1.307504 0.139548 7 1 0 0.348753 -1.291711 2.313218 8 1 0 0.348878 1.291860 2.313168 9 1 0 0.844931 2.408230 0.171446 10 1 0 2.120430 1.151508 -1.617949 11 1 0 2.120518 -1.151781 -1.617794 12 1 0 0.844740 -2.408227 0.171573 13 1 0 3.043534 1.157699 -0.117497 14 1 0 3.043418 -1.157808 -0.117210 15 6 0 -0.429569 0.772720 -0.822759 16 6 0 -0.429588 -0.772761 -0.822704 17 6 0 -2.348178 0.000047 0.317768 18 1 0 -3.393221 0.000060 -0.020488 19 1 0 -2.195114 0.000082 1.405754 20 8 0 -1.703086 1.157705 -0.255588 21 8 0 -1.703136 -1.157671 -0.255514 22 1 0 -0.380376 1.293599 -1.787642 23 1 0 -0.380448 -1.293685 -1.787573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342762 0.000000 3 C 2.397709 1.495886 0.000000 4 C 2.918228 2.538601 1.542103 0.000000 5 C 2.538571 2.918195 2.532265 1.542745 0.000000 6 C 1.495898 2.397720 2.615014 2.532278 1.542114 7 H 1.080875 2.153467 3.427178 3.968453 3.429659 8 H 2.153465 1.080876 2.233717 3.429697 3.968418 9 H 3.350292 2.181082 1.101333 2.205212 3.506208 10 H 3.886981 3.466405 2.166521 1.106837 2.185972 11 H 3.466409 3.887013 3.273723 2.185972 1.106834 12 H 2.181080 3.350296 3.715921 3.506215 2.205210 13 H 3.423648 2.934625 2.200610 1.103691 2.188694 14 H 2.934482 3.423477 3.301119 2.188690 1.103692 15 C 2.909567 2.527959 1.697943 2.559401 2.989119 16 C 2.527916 2.909602 2.631441 2.989104 2.559389 17 C 3.259599 3.259655 3.471843 4.620186 4.620171 18 H 4.339043 4.339097 4.455501 5.592970 5.592961 19 H 2.899915 2.899968 3.558871 4.810002 4.809977 20 O 3.428162 2.940003 2.600763 3.854265 4.292706 21 O 2.939967 3.428225 3.580342 4.292720 3.854262 22 H 3.937003 3.467867 2.293553 2.824449 3.459650 23 H 3.467858 3.937050 3.467899 3.459639 2.824487 6 7 8 9 10 6 C 0.000000 7 H 2.233724 0.000000 8 H 3.427188 2.583572 0.000000 9 H 3.715915 4.303830 2.465628 0.000000 10 H 3.273640 4.956031 4.314137 2.531439 0.000000 11 H 2.166542 4.314115 4.956062 4.183561 2.303290 12 H 1.101340 2.465615 4.303830 4.816457 4.183478 13 H 3.301230 4.378337 3.631433 2.545814 1.761680 14 H 2.200601 3.631272 4.378146 4.199202 2.904663 15 C 2.631359 3.834321 3.272541 2.299497 2.697833 16 C 1.697825 3.272481 3.834366 3.568114 3.292084 17 C 3.471741 3.594982 3.595068 4.002088 5.004131 18 H 4.455398 4.595348 4.595433 4.878325 5.854747 19 H 3.558791 2.993907 2.993992 4.069959 5.393745 20 O 3.580234 4.099811 3.290450 2.870289 4.058983 21 O 2.600668 3.290380 4.099889 4.403475 4.669925 22 H 3.467814 4.902297 4.165147 2.565502 2.510581 23 H 2.293490 4.165120 4.902350 4.363884 3.501733 11 12 13 14 15 11 H 0.000000 12 H 2.531422 0.000000 13 H 2.904574 4.199295 0.000000 14 H 1.761684 2.545806 2.315507 0.000000 15 C 3.292222 3.568050 3.564835 4.035638 0.000000 16 C 2.697937 2.299402 4.035662 3.564794 1.545481 17 C 5.004233 4.001985 5.531742 5.531649 2.361967 18 H 5.854864 4.878221 6.540745 6.540667 3.166050 19 H 5.393822 4.069874 5.577079 5.576948 2.946250 20 O 4.670040 4.403380 4.748628 5.282996 1.446285 21 O 4.059085 2.870186 5.283073 4.748569 2.381207 22 H 3.501886 4.363823 3.811956 4.530133 1.097604 23 H 2.510735 2.565452 4.530131 3.812012 2.281076 16 17 18 19 20 16 C 0.000000 17 C 2.361969 0.000000 18 H 3.166058 1.098422 0.000000 19 H 2.946251 1.098701 1.862693 0.000000 20 O 2.381201 1.443972 2.062031 2.083804 0.000000 21 O 1.446301 1.443967 2.062028 2.083806 2.315375 22 H 2.281090 3.158840 3.724689 3.894129 2.028600 23 H 1.097610 3.158823 3.724669 3.894122 3.178940 21 22 23 21 O 0.000000 22 H 3.178967 0.000000 23 H 2.028597 2.587284 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072422 1.1252064 1.0279540 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 385.0156982113 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953064376771E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.92D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001105712 0.001017850 -0.000325239 2 6 -0.001105254 -0.001018924 -0.000325525 3 6 -0.035855894 -0.010140693 -0.025520621 4 6 -0.004660615 -0.000243510 -0.000055018 5 6 -0.004661288 0.000242384 -0.000055495 6 6 -0.035835172 0.010132782 -0.025507254 7 1 0.003975446 -0.000830113 0.000404940 8 1 0.003976104 0.000829766 0.000404909 9 1 -0.001363014 -0.000559736 -0.000856898 10 1 0.001670176 0.000092174 0.000118134 11 1 0.001668979 -0.000092375 0.000118360 12 1 -0.001361866 0.000559238 -0.000856127 13 1 -0.001867882 0.000471355 0.002292629 14 1 -0.001867724 -0.000471141 0.002291426 15 6 0.028708399 0.007976781 0.026966780 16 6 0.028695199 -0.007967748 0.026956900 17 6 0.006595158 0.000000530 -0.001733596 18 1 0.000588665 0.000000031 -0.000336290 19 1 0.000224062 -0.000000096 -0.000086446 20 8 0.007102725 -0.002280668 -0.002050561 21 8 0.007104283 0.002281980 -0.002051876 22 1 -0.000312632 -0.002324453 0.000103529 23 1 -0.000312145 0.002324587 0.000103337 ------------------------------------------------------------------- Cartesian Forces: Max 0.035855894 RMS 0.010491251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655692 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624847 -0.670931 1.472057 2 6 0 0.624920 0.671021 1.472030 3 6 0 0.847605 1.303273 0.128698 4 6 0 2.115806 0.771199 -0.578422 5 6 0 2.115771 -0.771333 -0.578321 6 6 0 0.847472 -1.303271 0.128745 7 1 0 0.370145 -1.296185 2.315366 8 1 0 0.370274 1.296332 2.315315 9 1 0 0.837312 2.405484 0.166744 10 1 0 2.129383 1.152219 -1.617156 11 1 0 2.129464 -1.152493 -1.616999 12 1 0 0.837127 -2.405484 0.166875 13 1 0 3.033301 1.160078 -0.104808 14 1 0 3.033186 -1.160185 -0.104529 15 6 0 -0.417458 0.775880 -0.811245 16 6 0 -0.417483 -0.775917 -0.811195 17 6 0 -2.345101 0.000047 0.316989 18 1 0 -3.389934 0.000060 -0.022336 19 1 0 -2.193781 0.000082 1.405285 20 8 0 -1.700531 1.156955 -0.256255 21 8 0 -1.700581 -1.156920 -0.256181 22 1 0 -0.381251 1.281658 -1.787102 23 1 0 -0.381321 -1.281743 -1.787035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.398274 1.501291 0.000000 4 C 2.916704 2.537150 1.546433 0.000000 5 C 2.537121 2.916670 2.532215 1.542532 0.000000 6 C 1.501300 2.398285 2.606544 2.532229 1.546442 7 H 1.080271 2.155464 3.430258 3.961744 3.419957 8 H 2.155462 1.080272 2.238122 3.419994 3.961708 9 H 3.348628 2.181110 1.102915 2.204701 3.504532 10 H 3.889825 3.469586 2.171123 1.106494 2.186187 11 H 3.469587 3.889853 3.274356 2.186189 1.106491 12 H 2.181108 3.348632 3.708968 3.504540 2.204699 13 H 3.411706 2.919913 2.202792 1.103328 2.190074 14 H 2.919775 3.411539 3.301482 2.190070 1.103329 15 C 2.897090 2.512149 1.661933 2.543945 2.977477 16 C 2.512113 2.897128 2.609000 2.977466 2.543939 17 C 3.256530 3.256586 3.453582 4.614773 4.614758 18 H 4.336116 4.336170 4.435980 5.587223 5.587213 19 H 2.898169 2.898222 3.546550 4.806481 4.806456 20 O 3.425728 2.937826 2.581201 3.849290 4.287912 21 O 2.937790 3.425790 3.562856 4.287924 3.849286 22 H 3.930261 3.465141 2.276147 2.820775 3.451238 23 H 3.465133 3.930307 3.444212 3.451226 2.820811 6 7 8 9 10 6 C 0.000000 7 H 2.238125 0.000000 8 H 3.430268 2.592517 0.000000 9 H 3.708963 4.305481 2.462660 0.000000 10 H 3.274278 4.955232 4.310401 2.534249 0.000000 11 H 2.171142 4.310376 4.955259 4.184567 2.304712 12 H 1.102921 2.462647 4.305483 4.810967 4.184488 13 H 3.301587 4.356933 3.601010 2.539123 1.761909 14 H 2.202779 3.600857 4.356744 4.196361 2.907252 15 C 2.608926 3.832684 3.266002 2.277393 2.697688 16 C 1.661836 3.265949 3.832733 3.556991 3.294511 17 C 3.453490 3.611964 3.612052 3.992048 5.008934 18 H 4.435888 4.613382 4.613469 4.867383 5.859503 19 H 3.546477 3.013680 3.013768 4.062938 5.399289 20 O 3.562760 4.113250 3.304637 2.859790 4.064519 21 O 2.581116 3.304566 4.113329 4.394370 4.674719 22 H 3.444138 4.903072 4.170711 2.562303 2.519706 23 H 2.276095 4.170684 4.903125 4.347178 3.500952 11 12 13 14 15 11 H 0.000000 12 H 2.534231 0.000000 13 H 2.907168 4.196453 0.000000 14 H 1.761914 2.539115 2.320263 0.000000 15 C 3.294643 3.556934 3.543218 4.019296 0.000000 16 C 2.697789 2.277313 4.019324 3.543184 1.551797 17 C 5.009030 3.991953 5.518223 5.518133 2.364453 18 H 5.859614 4.867287 6.527663 6.527587 3.171733 19 H 5.399359 4.062857 5.563125 5.562998 2.944520 20 O 4.674830 4.394283 4.736255 5.272593 1.448969 21 O 4.064614 2.859695 5.272668 4.736197 2.385418 22 H 3.501102 4.347124 3.808419 4.522393 1.099736 23 H 2.519853 2.562260 4.522390 3.808473 2.277561 16 17 18 19 20 16 C 0.000000 17 C 2.364451 0.000000 18 H 3.171735 1.098552 0.000000 19 H 2.944520 1.098766 1.862494 0.000000 20 O 2.385407 1.443092 2.060875 2.083834 0.000000 21 O 1.448981 1.443088 2.060873 2.083836 2.313875 22 H 2.277569 3.150624 3.716055 3.888321 2.024734 23 H 1.099741 3.150608 3.716037 3.888315 3.167152 21 22 23 21 O 0.000000 22 H 3.167178 0.000000 23 H 2.024733 2.563401 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136926 1.1307292 1.0320054 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 385.4623482774 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101550351085 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.69D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499406 0.000638201 -0.000981950 2 6 -0.000499524 -0.000639476 -0.000983178 3 6 -0.029975096 -0.007768252 -0.020337962 4 6 -0.005233634 -0.000194662 0.000231271 5 6 -0.005233486 0.000193532 0.000230845 6 6 -0.029954259 0.007759956 -0.020324267 7 1 0.003707554 -0.000705386 0.000265054 8 1 0.003708140 0.000705127 0.000264858 9 1 -0.001354881 -0.000427128 -0.000818579 10 1 0.001529982 0.000150815 0.000197080 11 1 0.001528763 -0.000150977 0.000197250 12 1 -0.001353760 0.000426605 -0.000817821 13 1 -0.001837532 0.000364207 0.002219185 14 1 -0.001837137 -0.000363929 0.002217850 15 6 0.022632002 0.005465427 0.021806715 16 6 0.022619508 -0.005456723 0.021796792 17 6 0.006510718 0.000000683 -0.001589627 18 1 0.000586889 0.000000068 -0.000323554 19 1 0.000251739 -0.000000105 -0.000083428 20 8 0.007378351 -0.001982515 -0.001747874 21 8 0.007379496 0.001984218 -0.001749479 22 1 -0.000027362 -0.002004933 0.000165595 23 1 -0.000027068 0.002005246 0.000165222 ------------------------------------------------------------------- Cartesian Forces: Max 0.029975096 RMS 0.008569791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175308 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35177 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624778 -0.670622 1.471316 2 6 0 0.624851 0.670711 1.471288 3 6 0 0.831942 1.299495 0.118386 4 6 0 2.112593 0.771106 -0.578157 5 6 0 2.112559 -0.771240 -0.578057 6 6 0 0.831821 -1.299498 0.118441 7 1 0 0.394673 -1.300845 2.317245 8 1 0 0.394806 1.300992 2.317192 9 1 0 0.828059 2.403089 0.161332 10 1 0 2.139374 1.153505 -1.615633 11 1 0 2.139446 -1.153780 -1.615475 12 1 0 0.827882 -2.403093 0.161468 13 1 0 3.021066 1.162201 -0.089738 14 1 0 3.020955 -1.162306 -0.089468 15 6 0 -0.406104 0.778369 -0.800154 16 6 0 -0.406136 -0.778401 -0.800110 17 6 0 -2.341353 0.000047 0.316119 18 1 0 -3.385895 0.000060 -0.024507 19 1 0 -2.191905 0.000081 1.404731 20 8 0 -1.697286 1.156177 -0.256943 21 8 0 -1.697335 -1.156141 -0.256870 22 1 0 -0.380707 1.269126 -1.786321 23 1 0 -0.380775 -1.269207 -1.786256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398895 1.506187 0.000000 4 C 2.914192 2.534499 1.550624 0.000000 5 C 2.534471 2.914158 2.532382 1.542346 0.000000 6 C 1.506194 2.398907 2.598993 2.532396 1.550631 7 H 1.079688 2.157698 3.433360 3.953174 3.407989 8 H 2.157696 1.079689 2.241838 3.408023 3.953137 9 H 3.347399 2.181378 1.104436 2.204596 3.503285 10 H 3.892389 3.472168 2.176583 1.106030 2.186762 11 H 3.472166 3.892412 3.276340 2.186763 1.106027 12 H 2.181377 3.347405 3.702841 3.503293 2.204594 13 H 3.396810 2.901760 2.203276 1.103101 2.191354 14 H 2.901631 3.396649 3.300825 2.191351 1.103102 15 C 2.884765 2.496779 1.627283 2.528473 2.965516 16 C 2.496753 2.884806 2.587301 2.965507 2.528475 17 C 3.253031 3.253086 3.434744 4.607808 4.607794 18 H 4.332759 4.332812 4.415779 5.579822 5.579814 19 H 2.896201 2.896254 3.533669 4.801566 4.801541 20 O 3.422872 2.935094 2.560939 3.842738 4.281702 21 O 2.935058 3.422933 3.545168 4.281713 3.842734 22 H 3.922476 3.461396 2.258174 2.815001 3.440839 23 H 3.461390 3.922520 3.420026 3.440824 2.815037 6 7 8 9 10 6 C 0.000000 7 H 2.241838 0.000000 8 H 3.433370 2.601837 0.000000 9 H 3.702837 4.307542 2.459687 0.000000 10 H 3.276268 4.953317 4.304926 2.537442 0.000000 11 H 2.176600 4.304899 4.953337 4.186658 2.307285 12 H 1.104440 2.459673 4.307545 4.806182 4.186584 13 H 3.300923 4.331062 3.565083 2.532216 1.762331 14 H 2.203260 3.564943 4.330878 4.193296 2.910214 15 C 2.587239 3.831782 3.260742 2.255511 2.699110 16 C 1.627211 3.260697 3.831834 3.545347 3.298024 17 C 3.434665 3.630794 3.630883 3.980420 5.013885 18 H 4.415701 4.633450 4.633538 4.854533 5.864360 19 H 3.533605 3.035701 3.035791 4.054710 5.404902 20 O 3.545085 4.127916 3.320239 2.847299 4.070136 21 O 2.560867 3.320167 4.127996 4.384134 4.679855 22 H 3.419966 4.903593 4.176273 2.557409 2.528500 23 H 2.258137 4.176248 4.903645 4.328989 3.499971 11 12 13 14 15 11 H 0.000000 12 H 2.537422 0.000000 13 H 2.910136 4.193385 0.000000 14 H 1.762336 2.532210 2.324506 0.000000 15 C 3.298148 3.545298 3.521010 4.002003 0.000000 16 C 2.699208 2.255450 4.002034 3.520987 1.556770 17 C 5.013974 3.980333 5.501895 5.501809 2.365805 18 H 5.864463 4.854447 6.511833 6.511762 3.175932 19 H 5.404965 4.054635 5.546082 5.545961 2.942165 20 O 4.679960 4.384055 4.721317 5.259772 1.450850 21 O 4.070222 2.847212 5.259843 4.721263 2.388465 22 H 3.500119 4.328944 3.802878 4.512479 1.101822 23 H 2.528638 2.557378 4.512476 3.802931 2.272797 16 17 18 19 20 16 C 0.000000 17 C 2.365800 0.000000 18 H 3.175929 1.098679 0.000000 19 H 2.942164 1.098823 1.862347 0.000000 20 O 2.388449 1.442171 2.059620 2.083835 0.000000 21 O 1.450859 1.442167 2.059619 2.083835 2.312318 22 H 2.272801 3.142442 3.707515 3.882490 2.021172 23 H 1.101826 3.142428 3.707499 3.882485 3.155073 21 22 23 21 O 0.000000 22 H 3.155099 0.000000 23 H 2.021172 2.538333 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202335 1.1368191 1.0364598 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 385.9533935135 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106517294870 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.67D-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 0.000219062 0.000324214 -0.001373168 2 6 0.000218274 -0.000325674 -0.001375285 3 6 -0.022831428 -0.004910434 -0.014431768 4 6 -0.005534148 -0.000099050 0.000654127 5 6 -0.005533177 0.000097928 0.000653696 6 6 -0.022812824 0.004902695 -0.014419403 7 1 0.003303191 -0.000532783 0.000138469 8 1 0.003303649 0.000532622 0.000138104 9 1 -0.001267460 -0.000256353 -0.000714255 10 1 0.001308866 0.000197182 0.000278742 11 1 0.001307691 -0.000197284 0.000278820 12 1 -0.001266424 0.000255864 -0.000713553 13 1 -0.001702663 0.000219628 0.002025607 14 1 -0.001702029 -0.000219322 0.002024197 15 6 0.015618556 0.002953390 0.015531773 16 6 0.015608796 -0.002946048 0.015523392 17 6 0.006168595 0.000000843 -0.001360819 18 1 0.000560255 0.000000100 -0.000291262 19 1 0.000279592 -0.000000106 -0.000076209 20 8 0.007223208 -0.001539190 -0.001375410 21 8 0.007223985 0.001541331 -0.001377337 22 1 0.000153129 -0.001616136 0.000130988 23 1 0.000153304 0.001616584 0.000130551 ------------------------------------------------------------------- Cartesian Forces: Max 0.022831428 RMS 0.006327487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003330277 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60943 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625352 -0.670415 1.470072 2 6 0 0.625424 0.670502 1.470043 3 6 0 0.816220 1.296681 0.108952 4 6 0 2.107973 0.771074 -0.577350 5 6 0 2.107940 -0.771210 -0.577250 6 6 0 0.816112 -1.296689 0.109016 7 1 0 0.424264 -1.305580 2.319041 8 1 0 0.424400 1.305726 2.318984 9 1 0 0.816383 2.401510 0.155135 10 1 0 2.150747 1.155690 -1.612803 11 1 0 2.150809 -1.155966 -1.612645 12 1 0 0.816215 -2.401518 0.155278 13 1 0 3.006028 1.163611 -0.071149 14 1 0 3.005924 -1.163713 -0.070894 15 6 0 -0.396167 0.779894 -0.790167 16 6 0 -0.396205 -0.779921 -0.790128 17 6 0 -2.336511 0.000048 0.315137 18 1 0 -3.380658 0.000062 -0.027084 19 1 0 -2.188982 0.000080 1.404058 20 8 0 -1.693007 1.155421 -0.257652 21 8 0 -1.693057 -1.155383 -0.257581 22 1 0 -0.378765 1.255772 -1.785984 23 1 0 -0.378831 -1.255849 -1.785924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399697 1.510321 0.000000 4 C 2.909982 2.529799 1.554316 0.000000 5 C 2.529774 2.909948 2.532901 1.542285 0.000000 6 C 1.510325 2.399708 2.593370 2.532913 1.554319 7 H 1.079176 2.160131 3.436552 3.941631 3.392465 8 H 2.160130 1.079176 2.244515 3.392495 3.941591 9 H 3.346980 2.182163 1.105794 2.205235 3.502951 10 H 3.894305 3.473609 2.182953 1.105406 2.187955 11 H 3.473604 3.894322 3.280320 2.187957 1.105403 12 H 2.182163 3.346987 3.698489 3.502960 2.205233 13 H 3.377370 2.878490 2.201228 1.103099 2.192312 14 H 2.878375 3.377219 3.298588 2.192309 1.103101 15 C 2.873252 2.482773 1.595421 2.513183 2.953271 16 C 2.482756 2.873295 2.567216 2.953264 2.513192 17 C 3.249004 3.249057 3.415184 4.598309 4.598297 18 H 4.328872 4.328922 4.394714 5.569769 5.569762 19 H 2.893856 2.893908 3.519903 4.794188 4.794164 20 O 3.419575 2.931757 2.539798 3.833716 4.273318 21 O 2.931723 3.419633 3.527525 4.273326 3.833712 22 H 3.914122 3.457260 2.240635 2.807061 3.428322 23 H 3.457257 3.914163 3.396191 3.428303 2.807098 6 7 8 9 10 6 C 0.000000 7 H 2.244512 0.000000 8 H 3.436562 2.611306 0.000000 9 H 3.698487 4.310310 2.456957 0.000000 10 H 3.280256 4.949546 4.296713 2.541299 0.000000 11 H 2.182965 4.296685 4.949558 4.190629 2.311656 12 H 1.105797 2.456945 4.310314 4.803029 4.190563 13 H 3.298677 4.298305 3.521043 2.525499 1.763027 14 H 2.201210 3.520921 4.298129 4.189988 2.913493 15 C 2.567168 3.832686 3.258320 2.234617 2.702726 16 C 1.595376 3.258285 3.832740 3.533468 3.303082 17 C 3.415120 3.652694 3.652783 3.966530 5.018759 18 H 4.394652 4.656869 4.656958 4.838937 5.869108 19 H 3.519849 3.061209 3.061301 4.044613 5.410188 20 O 3.527459 4.144721 3.338421 2.831991 4.075645 21 O 2.539742 3.338351 4.144800 4.372541 4.685351 22 H 3.396147 4.904754 4.183101 2.551281 2.537408 23 H 2.240615 4.183082 4.904805 4.309585 3.499180 11 12 13 14 15 11 H 0.000000 12 H 2.541277 0.000000 13 H 2.913425 4.190071 0.000000 14 H 1.763031 2.525498 2.327324 0.000000 15 C 3.303197 3.533429 3.498451 3.983615 0.000000 16 C 2.702818 2.234577 3.983647 3.498440 1.559815 17 C 5.018839 3.966454 5.481406 5.481329 2.365330 18 H 5.869202 4.838862 6.491960 6.491896 3.177675 19 H 5.410242 4.044544 5.524326 5.524214 2.938863 20 O 4.685449 4.372473 4.702742 5.243397 1.451340 21 O 4.075721 2.831916 5.243462 4.702695 2.389742 22 H 3.499324 4.309553 3.795520 4.500173 1.103818 23 H 2.537535 2.551266 4.500168 3.795574 2.266292 16 17 18 19 20 16 C 0.000000 17 C 2.365322 0.000000 18 H 3.177667 1.098799 0.000000 19 H 2.938861 1.098869 1.862325 0.000000 20 O 2.389722 1.441204 2.058198 2.083766 0.000000 21 O 1.451345 1.441201 2.058198 2.083766 2.310804 22 H 2.266292 3.134377 3.698906 3.876856 2.018193 23 H 1.103820 3.134364 3.698891 3.876852 3.142752 21 22 23 21 O 0.000000 22 H 3.142777 0.000000 23 H 2.018195 2.511621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265279 1.1437128 1.0414789 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 386.4939062975 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000464 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110047520039 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070738 0.000059856 -0.001397336 2 6 0.001069268 -0.000061430 -0.001400058 3 6 -0.014836605 -0.001832718 -0.008209151 4 6 -0.005373099 0.000053130 0.001240674 5 6 -0.005371521 -0.000054167 0.001240094 6 6 -0.014823121 0.001826814 -0.008200116 7 1 0.002706844 -0.000295156 0.000029101 8 1 0.002707093 0.000295082 0.000028611 9 1 -0.001076778 -0.000066878 -0.000531318 10 1 0.000983585 0.000213375 0.000354714 11 1 0.000982565 -0.000213399 0.000354652 12 1 -0.001075930 0.000066507 -0.000530743 13 1 -0.001419308 0.000040604 0.001659010 14 1 -0.001418501 -0.000040350 0.001657666 15 6 0.008243476 0.000752087 0.008405986 16 6 0.008238652 -0.000747355 0.008401041 17 6 0.005420538 0.000000942 -0.001002920 18 1 0.000492245 0.000000116 -0.000224093 19 1 0.000304373 -0.000000089 -0.000061648 20 8 0.006377568 -0.000906398 -0.000922010 21 8 0.006378105 0.000908971 -0.000924234 22 1 0.000209823 -0.001135593 0.000016204 23 1 0.000209990 0.001136050 0.000015873 ------------------------------------------------------------------- Cartesian Forces: Max 0.014836605 RMS 0.003945397 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006056368 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86661 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627601 -0.670351 1.468248 2 6 0 0.627670 0.670437 1.468214 3 6 0 0.800917 1.295985 0.101406 4 6 0 2.100959 0.771251 -0.575057 5 6 0 2.100928 -0.771389 -0.574958 6 6 0 0.800823 -1.296000 0.101480 7 1 0 0.461631 -1.309608 2.321319 8 1 0 0.461768 1.309753 2.321255 9 1 0 0.801053 2.401754 0.148498 10 1 0 2.163352 1.159221 -1.607390 11 1 0 2.163399 -1.159496 -1.607232 12 1 0 0.800898 -2.401767 0.148649 13 1 0 2.987558 1.163099 -0.047776 14 1 0 2.987465 -1.163197 -0.047541 15 6 0 -0.389206 0.780029 -0.783447 16 6 0 -0.389247 -0.780052 -0.783412 17 6 0 -2.329858 0.000049 0.314128 18 1 0 -3.373561 0.000063 -0.029767 19 1 0 -2.183740 0.000079 1.403271 20 8 0 -1.687270 1.154926 -0.258332 21 8 0 -1.687319 -1.154886 -0.258263 22 1 0 -0.375770 1.242278 -1.787600 23 1 0 -0.375834 -1.242350 -1.787543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340788 0.000000 3 C 2.400994 1.513105 0.000000 4 C 2.902429 2.521051 1.556617 0.000000 5 C 2.521029 2.902395 2.534074 1.542640 0.000000 6 C 1.513107 2.401003 2.591985 2.534084 1.556617 7 H 1.078854 2.162391 3.439803 3.925094 3.371260 8 H 2.162391 1.078854 2.245649 3.371283 3.925053 9 H 3.348083 2.183843 1.106772 2.207221 3.504554 10 H 3.894279 3.472256 2.189730 1.104593 2.190221 11 H 3.472249 3.894289 3.287125 2.190222 1.104591 12 H 2.183844 3.348089 3.698054 3.504562 2.207220 13 H 3.351009 2.847808 2.195750 1.103462 2.192322 14 H 2.847713 3.350875 3.294049 2.192318 1.103463 15 C 2.864896 2.473060 1.570212 2.498884 2.941280 16 C 2.473052 2.864936 2.551337 2.941271 2.498899 17 C 3.244687 3.244735 3.395062 4.584489 4.584479 18 H 4.324674 4.324720 4.372972 5.555397 5.555394 19 H 2.890906 2.890955 3.504625 4.781958 4.781937 20 O 3.416335 2.928248 2.518011 3.820759 4.261617 21 O 2.928219 3.416387 3.511046 4.261620 3.820756 22 H 3.907102 3.454594 2.226167 2.797555 3.414585 23 H 3.454596 3.907137 3.375798 3.414559 2.797591 6 7 8 9 10 6 C 0.000000 7 H 2.245645 0.000000 8 H 3.439811 2.619361 0.000000 9 H 3.698053 4.313997 2.455290 0.000000 10 H 3.287070 4.942239 4.283957 2.546152 0.000000 11 H 2.189736 4.283931 4.942241 4.197747 2.318718 12 H 1.106773 2.455282 4.314001 4.803521 4.197689 13 H 3.294124 4.255256 3.466039 2.520634 1.764008 14 H 2.195734 3.465945 4.255094 4.186611 2.916491 15 C 2.551306 3.837979 3.262505 2.217032 2.708915 16 C 1.570192 3.262481 3.838029 3.522664 3.309906 17 C 3.395015 3.679189 3.679274 3.949459 5.022434 18 H 4.372927 4.685247 4.685333 4.819472 5.872814 19 H 3.504582 3.091290 3.091383 4.031314 5.413400 20 O 3.510998 4.164889 3.361042 2.812800 4.080106 21 O 2.517971 3.360977 4.164965 4.359718 4.690725 22 H 3.375774 4.908827 4.193889 2.545147 2.546864 23 H 2.226164 4.193878 4.908871 4.291015 3.499637 11 12 13 14 15 11 H 0.000000 12 H 2.546128 0.000000 13 H 2.916434 4.186686 0.000000 14 H 1.764011 2.520639 2.326296 0.000000 15 C 3.310011 3.522638 3.477138 3.964794 0.000000 16 C 2.708996 2.217012 3.964821 3.477139 1.560081 17 C 5.022502 3.949397 5.455142 5.455078 2.362027 18 H 5.872896 4.819412 6.466592 6.466541 3.175336 19 H 5.413442 4.031253 5.495496 5.495401 2.934350 20 O 4.690814 4.359665 4.679575 5.222191 1.449574 21 O 4.080168 2.812741 5.222244 4.679538 2.388475 22 H 3.499776 4.290999 3.787511 4.486142 1.105521 23 H 2.546975 2.545149 4.486131 3.787565 2.257964 16 17 18 19 20 16 C 0.000000 17 C 2.362017 0.000000 18 H 3.175326 1.098899 0.000000 19 H 2.934347 1.098901 1.862599 0.000000 20 O 2.388454 1.440267 2.056581 2.083525 0.000000 21 O 1.449577 1.440265 2.056582 2.083524 2.309811 22 H 2.257962 3.127115 3.690505 3.872140 2.016512 23 H 1.105521 3.127105 3.690493 3.872137 3.131338 21 22 23 21 O 0.000000 22 H 3.131361 0.000000 23 H 2.016516 2.484628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313880 1.1515982 1.0471547 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 387.0623979174 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112170380467 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001927358 -0.000133879 -0.000934593 2 6 0.001925387 0.000132419 -0.000937191 3 6 -0.007452616 0.000588314 -0.002940891 4 6 -0.004396979 0.000227397 0.001887351 5 6 -0.004395468 -0.000228155 0.001886389 6 6 -0.007445929 -0.000591389 -0.002936263 7 1 0.001868302 -0.000003567 -0.000070104 8 1 0.001868250 0.000003532 -0.000070575 9 1 -0.000766227 0.000076548 -0.000277237 10 1 0.000550481 0.000162004 0.000394367 11 1 0.000549774 -0.000161947 0.000394123 12 1 -0.000765697 -0.000076736 -0.000276882 13 1 -0.000954615 -0.000121736 0.001075364 14 1 -0.000953841 0.000121808 0.001074355 15 6 0.002230921 -0.000413513 0.001721651 16 6 0.002231345 0.000415000 0.001721001 17 6 0.004070446 0.000000855 -0.000469690 18 1 0.000358253 0.000000091 -0.000097234 19 1 0.000313540 -0.000000047 -0.000034939 20 8 0.004483699 -0.000127297 -0.000434277 21 8 0.004484195 0.000130066 -0.000436602 22 1 0.000134580 -0.000565787 -0.000119031 23 1 0.000134842 0.000566018 -0.000119091 ------------------------------------------------------------------- Cartesian Forces: Max 0.007452616 RMS 0.001985734 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 = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012529040 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12184 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633479 -0.670453 1.466356 2 6 0 0.633542 0.670535 1.466317 3 6 0 0.787510 1.298471 0.097272 4 6 0 2.091529 0.771854 -0.569495 5 6 0 2.091501 -0.771993 -0.569399 6 6 0 0.787428 -1.298490 0.097354 7 1 0 0.504334 -1.310789 2.324822 8 1 0 0.504465 1.310934 2.324747 9 1 0 0.782650 2.404616 0.143544 10 1 0 2.173891 1.163185 -1.598250 11 1 0 2.173922 -1.163456 -1.598098 12 1 0 0.782505 -2.404633 0.143702 13 1 0 2.968717 1.159626 -0.022634 14 1 0 2.968638 -1.159724 -0.022426 15 6 0 -0.387137 0.779233 -0.784302 16 6 0 -0.387175 -0.779254 -0.784266 17 6 0 -2.321392 0.000051 0.313780 18 1 0 -3.365225 0.000065 -0.029872 19 1 0 -2.173975 0.000078 1.402789 20 8 0 -1.680989 1.155277 -0.258911 21 8 0 -1.681037 -1.155231 -0.258847 22 1 0 -0.373697 1.233300 -1.793110 23 1 0 -0.373751 -1.233370 -1.793051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340988 0.000000 3 C 2.403077 1.514032 0.000000 4 C 2.889784 2.506097 1.556396 0.000000 5 C 2.506081 2.889753 2.536072 1.543848 0.000000 6 C 1.514034 2.403082 2.596961 2.536078 1.556395 7 H 1.078737 2.163186 3.442442 3.903033 3.344536 8 H 2.163186 1.078737 2.245421 3.344550 3.902993 9 H 3.350841 2.186092 1.107123 2.210769 3.508878 10 H 3.889333 3.465104 2.194344 1.103748 2.193225 11 H 3.465097 3.889336 3.295072 2.193226 1.103747 12 H 2.186093 3.350844 3.703398 3.508884 2.210768 13 H 3.319581 2.812335 2.188907 1.104030 2.190802 14 H 2.812264 3.319469 3.288520 2.190799 1.104031 15 C 2.865084 2.473639 1.557748 2.487968 2.931916 16 C 2.473636 2.865114 2.544393 2.931900 2.487983 17 C 3.241801 3.241840 3.376099 4.566151 4.566146 18 H 4.321797 4.321835 4.352842 5.537420 5.537421 19 H 2.887118 2.887162 3.487205 4.762360 4.762343 20 O 3.415640 2.927190 2.498172 3.804651 4.247641 21 O 2.927169 3.415683 3.498743 4.247637 3.804650 22 H 3.906763 3.457615 2.219503 2.790611 3.405271 23 H 3.457619 3.906786 3.366314 3.405235 2.790639 6 7 8 9 10 6 C 0.000000 7 H 2.245419 0.000000 8 H 3.442447 2.621723 0.000000 9 H 3.703397 4.317368 2.455845 0.000000 10 H 3.295026 4.929347 4.265995 2.551577 0.000000 11 H 2.194346 4.265974 4.929341 4.207148 2.326641 12 H 1.107124 2.455842 4.317371 4.809249 4.207098 13 H 3.288579 4.205554 3.406704 2.521210 1.764745 14 H 2.188899 3.406639 4.205415 4.184568 2.917319 15 C 2.544377 3.850918 3.277781 2.207073 2.714552 16 C 1.557740 3.277766 3.850957 3.516582 3.315825 17 C 3.376065 3.707738 3.707812 3.930139 5.021584 18 H 4.352811 4.715550 4.715624 4.797583 5.873199 19 H 3.487170 3.121195 3.121280 4.013619 5.409528 20 O 3.498712 4.187218 3.387584 2.791476 4.080930 21 O 2.498144 3.387535 4.187284 4.347894 4.693562 22 H 3.366308 4.919420 4.211169 2.541604 2.555991 23 H 2.219507 4.211165 4.919452 4.280492 3.503128 11 12 13 14 15 11 H 0.000000 12 H 2.551554 0.000000 13 H 2.917276 4.184630 0.000000 14 H 1.764746 2.521224 2.319350 0.000000 15 C 3.315920 3.516568 3.462166 3.949840 0.000000 16 C 2.714618 2.207065 3.949854 3.462173 1.558486 17 C 5.021641 3.930091 5.426144 5.426097 2.356746 18 H 5.873267 4.797538 6.439212 6.439176 3.169428 19 H 5.409560 4.013566 5.461105 5.461030 2.929717 20 O 4.693642 4.347857 4.655707 5.199441 1.446201 21 O 4.080976 2.791432 5.199478 4.655684 2.385882 22 H 3.503260 4.280491 3.783087 4.475834 1.106369 23 H 2.556077 2.541614 4.475813 3.783134 2.251294 16 17 18 19 20 16 C 0.000000 17 C 2.356739 0.000000 18 H 3.169421 1.098947 0.000000 19 H 2.929714 1.098942 1.863222 0.000000 20 O 2.385867 1.439666 2.055146 2.082971 0.000000 21 O 1.446203 1.439665 2.055147 2.082970 2.310508 22 H 2.251293 3.123044 3.684985 3.869834 2.017143 23 H 1.106368 3.123039 3.684980 3.869832 3.125394 21 22 23 21 O 0.000000 22 H 3.125409 0.000000 23 H 2.017148 2.466670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322329 1.1593726 1.0526151 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 387.5229509054 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113280146131 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002082028 -0.000169053 -0.000246417 2 6 0.002080024 0.000168118 -0.000248022 3 6 -0.003199808 0.000957259 -0.000590919 4 6 -0.002522356 0.000248962 0.001958579 5 6 -0.002521744 -0.000249293 0.001957343 6 6 -0.003197314 -0.000958320 -0.000588974 7 1 0.000986716 0.000160036 -0.000141214 8 1 0.000986414 -0.000160035 -0.000141440 9 1 -0.000421391 0.000071504 -0.000071062 10 1 0.000176808 0.000044247 0.000315637 11 1 0.000176442 -0.000044159 0.000315290 12 1 -0.000421161 -0.000071569 -0.000070903 13 1 -0.000451484 -0.000117262 0.000480959 14 1 -0.000451016 0.000117145 0.000480444 15 6 -0.000045060 -0.000202126 -0.001411665 16 6 -0.000043434 0.000201898 -0.001410477 17 6 0.002372531 0.000000528 0.000124313 18 1 0.000180302 0.000000037 0.000068780 19 1 0.000284899 -0.000000013 -0.000000457 20 8 0.001957370 0.000289966 -0.000237816 21 8 0.001957669 -0.000287793 -0.000239687 22 1 0.000016649 -0.000113558 -0.000151204 23 1 0.000016916 0.000113480 -0.000151088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199808 RMS 0.001033975 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022134361 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37500 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642736 -0.670564 1.465402 2 6 0 0.642790 0.670644 1.465357 3 6 0 0.776161 1.301483 0.095297 4 6 0 2.083008 0.772647 -0.560807 5 6 0 2.082982 -0.772787 -0.560718 6 6 0 0.776088 -1.301506 0.095386 7 1 0 0.544350 -1.309822 2.328551 8 1 0 0.544461 1.309966 2.328464 9 1 0 0.764671 2.407617 0.141242 10 1 0 2.180125 1.164864 -1.587318 11 1 0 2.180138 -1.165128 -1.587178 12 1 0 0.764536 -2.407636 0.141408 13 1 0 2.954223 1.156636 -0.001268 14 1 0 2.954155 -1.156739 -0.001089 15 6 0 -0.388265 0.778958 -0.791574 16 6 0 -0.388298 -0.778982 -0.791533 17 6 0 -2.312363 0.000053 0.315926 18 1 0 -3.358441 0.000067 -0.020797 19 1 0 -2.156823 0.000078 1.403911 20 8 0 -1.677163 1.156038 -0.260529 21 8 0 -1.677211 -1.155986 -0.260471 22 1 0 -0.374163 1.231770 -1.800956 23 1 0 -0.374206 -1.231847 -1.800890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341208 0.000000 3 C 2.404987 1.514203 0.000000 4 C 2.874503 2.487966 1.554989 0.000000 5 C 2.487955 2.874479 2.537860 1.545433 0.000000 6 C 1.514204 2.404988 2.602989 2.537861 1.554988 7 H 1.078590 2.162646 3.443846 3.879759 3.317178 8 H 2.162645 1.078589 2.245171 3.317187 3.879727 9 H 3.353128 2.187512 1.107147 2.214501 3.513639 10 H 3.879622 3.453474 2.195672 1.103174 2.194957 11 H 3.453468 3.879622 3.299400 2.194958 1.103173 12 H 2.187514 3.353129 3.709424 3.513641 2.214501 13 H 3.291315 2.780270 2.185007 1.104330 2.189684 14 H 2.780219 3.291231 3.285696 2.189682 1.104331 15 C 2.873678 2.483656 1.554176 2.482033 2.927161 16 C 2.483655 2.873693 2.543770 2.927138 2.482043 17 C 3.240931 3.240959 3.358777 4.548060 4.548059 18 H 4.320642 4.320668 4.336138 5.522486 5.522490 19 H 2.879422 2.879456 3.465332 4.736364 4.736352 20 O 3.420124 2.931974 2.483257 3.791575 4.236646 21 O 2.931966 3.420156 3.490668 4.236635 3.791575 22 H 3.914339 3.466678 2.218982 2.790422 3.404996 23 H 3.466680 3.914348 3.366991 3.404952 2.790436 6 7 8 9 10 6 C 0.000000 7 H 2.245172 0.000000 8 H 3.443846 2.619788 0.000000 9 H 3.709424 4.318821 2.457086 0.000000 10 H 3.299363 4.912623 4.246152 2.556534 0.000000 11 H 2.195672 4.246136 4.912615 4.213726 2.329992 12 H 1.107147 2.457086 4.318821 4.815253 4.213686 13 H 3.285738 4.161605 3.355312 2.525748 1.764893 14 H 2.185003 3.355266 4.161499 4.185538 2.916348 15 C 2.543767 3.868844 3.299483 2.202711 2.716388 16 C 1.554173 3.299477 3.868866 3.514800 3.317922 17 C 3.358754 3.731922 3.731974 3.910884 5.016132 18 H 4.336118 4.739939 4.739990 4.777300 5.872517 19 H 3.465303 3.141199 3.141265 3.990702 5.395674 20 O 3.490650 4.209385 3.414996 2.773161 4.079108 21 O 2.483241 3.414972 4.209434 4.338597 4.693177 22 H 3.366998 4.935198 4.231087 2.540018 2.564080 23 H 2.218984 4.231088 4.935213 4.279557 3.509194 11 12 13 14 15 11 H 0.000000 12 H 2.556514 0.000000 13 H 2.916316 4.185585 0.000000 14 H 1.764894 2.525764 2.313374 0.000000 15 C 3.318004 3.514796 3.455351 3.942532 0.000000 16 C 2.716436 2.202707 3.942534 3.455357 1.557940 17 C 5.016176 3.910848 5.401409 5.401377 2.352744 18 H 5.872570 4.777267 6.417768 6.417745 3.165867 19 H 5.395697 3.990656 5.425398 5.425343 2.924826 20 O 4.693248 4.338573 4.638636 5.183179 1.444110 21 O 4.079139 2.773132 5.183202 4.638624 2.384840 22 H 3.509312 4.279566 3.784530 4.474617 1.106385 23 H 2.564137 2.540026 4.474586 3.784562 2.249945 16 17 18 19 20 16 C 0.000000 17 C 2.352741 0.000000 18 H 3.165865 1.098936 0.000000 19 H 2.924823 1.099047 1.863781 0.000000 20 O 2.384835 1.439472 2.054370 2.082470 0.000000 21 O 1.444111 1.439472 2.054370 2.082469 2.312024 22 H 2.249945 3.123289 3.686729 3.868606 2.019024 23 H 1.106384 3.123290 3.686733 3.868606 3.126084 21 22 23 21 O 0.000000 22 H 3.126085 0.000000 23 H 2.019026 2.463617 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299636 1.1649045 1.0565624 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 387.7793829779 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113821064551 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124110 -0.000106839 0.000068881 2 6 0.001122666 0.000106550 0.000068223 3 6 -0.001182297 0.000245136 -0.000121654 4 6 -0.000756733 0.000108215 0.001070973 5 6 -0.000756817 -0.000108242 0.001069960 6 6 -0.001181414 -0.000245459 -0.000120860 7 1 0.000395149 0.000115839 -0.000148355 8 1 0.000394850 -0.000115735 -0.000148322 9 1 -0.000163047 0.000002442 -0.000011309 10 1 0.000053364 -0.000008406 0.000153550 11 1 0.000053168 0.000008480 0.000153274 12 1 -0.000162960 -0.000002466 -0.000011238 13 1 -0.000149323 -0.000027586 0.000168651 14 1 -0.000149109 0.000027456 0.000168408 15 6 -0.000225008 -0.000018576 -0.000965857 16 6 -0.000224479 0.000018161 -0.000965147 17 6 0.001096375 0.000000243 0.000536276 18 1 0.000065640 0.000000025 0.000173816 19 1 0.000228358 -0.000000009 0.000009994 20 8 0.000220238 0.000045196 -0.000501577 21 8 0.000219975 -0.000044326 -0.000502476 22 1 -0.000011407 0.000005712 -0.000072643 23 1 -0.000011301 -0.000005809 -0.000072568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182297 RMS 0.000445760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032201134 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63005 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650868 -0.670612 1.465568 2 6 0 0.650909 0.670692 1.465519 3 6 0 0.768315 1.302378 0.094243 4 6 0 2.079112 0.773129 -0.552318 5 6 0 2.079083 -0.773269 -0.552242 6 6 0 0.768249 -1.302403 0.094338 7 1 0 0.574076 -1.309458 2.330944 8 1 0 0.574156 1.309605 2.330849 9 1 0 0.752221 2.408462 0.139923 10 1 0 2.186305 1.165217 -1.577515 11 1 0 2.186288 -1.165463 -1.577397 12 1 0 0.752095 -2.408483 0.140097 13 1 0 2.945551 1.155836 0.015720 14 1 0 2.945491 -1.155953 0.015858 15 6 0 -0.390355 0.778969 -0.798070 16 6 0 -0.390386 -0.778998 -0.798023 17 6 0 -2.300877 0.000055 0.326130 18 1 0 -3.354862 0.000071 0.014899 19 1 0 -2.118139 0.000077 1.410224 20 8 0 -1.679446 1.154971 -0.267885 21 8 0 -1.679498 -1.154916 -0.267831 22 1 0 -0.374271 1.232672 -1.806898 23 1 0 -0.374308 -1.232762 -1.806824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.405621 1.514334 0.000000 4 C 2.862889 2.474252 1.554456 0.000000 5 C 2.474245 2.862877 2.538576 1.546399 0.000000 6 C 1.514335 2.405621 2.604781 2.538575 1.554456 7 H 1.078377 2.162373 3.444161 3.862059 3.296256 8 H 2.162373 1.078377 2.245029 3.296263 3.862044 9 H 3.353849 2.187993 1.107144 2.216789 3.516116 10 H 3.871458 3.444133 2.196425 1.102838 2.195543 11 H 3.444129 3.871459 3.300798 2.195544 1.102838 12 H 2.187993 3.353849 3.711180 3.516116 2.216789 13 H 3.271626 2.757293 2.183574 1.104467 2.189702 14 H 2.757265 3.271583 3.284757 2.189701 1.104467 15 C 2.882618 2.493950 1.553286 2.481673 2.927115 16 C 2.493953 2.882624 2.543788 2.927097 2.481677 17 C 3.234334 3.234347 3.342119 4.533610 4.533610 18 H 4.312787 4.312799 4.324684 5.517920 5.517922 19 H 2.849612 2.849633 3.429200 4.697457 4.697447 20 O 3.430449 2.944447 2.478790 3.788597 4.233853 21 O 2.944457 3.430473 3.487289 4.233845 3.788598 22 H 3.922044 3.474986 2.219167 2.793607 3.408358 23 H 3.474988 3.922044 3.368468 3.408322 2.793606 6 7 8 9 10 6 C 0.000000 7 H 2.245030 0.000000 8 H 3.444160 2.619063 0.000000 9 H 3.711180 4.319171 2.457509 0.000000 10 H 3.300776 4.898913 4.230269 2.559658 0.000000 11 H 2.196425 4.230259 4.898909 4.216477 2.330680 12 H 1.107144 2.457510 4.319171 4.816945 4.216453 13 H 3.284777 4.130597 3.317677 2.528873 1.764919 14 H 2.183573 3.317649 4.130543 4.186989 2.915995 15 C 2.543790 3.883604 3.316925 2.200127 2.719540 16 C 1.553286 3.316927 3.883612 3.513573 3.320680 17 C 3.342104 3.741586 3.741609 3.893135 5.011613 18 H 4.324673 4.745049 4.745070 4.762784 5.881996 19 H 3.429176 3.132193 3.132231 3.956380 5.367715 20 O 3.487278 4.231511 3.443262 2.765962 4.081576 21 O 2.478787 3.443270 4.231543 4.333265 4.694967 22 H 3.368480 4.948083 4.245749 2.538027 2.571714 23 H 2.219167 4.245755 4.948085 4.279883 3.515625 11 12 13 14 15 11 H 0.000000 12 H 2.559647 0.000000 13 H 2.915978 4.187014 0.000000 14 H 1.764919 2.528884 2.311788 0.000000 15 C 3.320732 3.513574 3.454353 3.941354 0.000000 16 C 2.719564 2.200125 3.941350 3.454356 1.557968 17 C 5.011636 3.893110 5.381189 5.381171 2.349601 18 H 5.882026 4.762762 6.405545 6.405532 3.171104 19 H 5.367723 3.956340 5.377860 5.377826 2.910063 20 O 4.695011 4.333249 4.633684 5.177926 1.443685 21 O 4.081590 2.765949 5.177939 4.633681 2.383895 22 H 3.515705 4.279894 3.788015 4.477587 1.106273 23 H 2.571734 2.538031 4.477558 3.788025 2.250534 16 17 18 19 20 16 C 0.000000 17 C 2.349600 0.000000 18 H 3.171105 1.098976 0.000000 19 H 2.910059 1.099388 1.864514 0.000000 20 O 2.383895 1.439744 2.054454 2.083814 0.000000 21 O 1.443685 1.439744 2.054454 2.083815 2.309888 22 H 2.250534 3.127453 3.704345 3.861378 2.019425 23 H 1.106273 3.127459 3.704357 3.861377 3.126177 21 22 23 21 O 0.000000 22 H 3.126167 0.000000 23 H 2.019425 2.465433 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281849 1.1668906 1.0586546 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 387.8796812936 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008346345 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104019 -0.000051707 0.000076623 2 6 0.000103728 0.000051671 0.000076512 3 6 -0.000132674 -0.000002057 0.000036173 4 6 -0.000029278 0.000020864 0.000180249 5 6 -0.000029524 -0.000020698 0.000179734 6 6 -0.000132614 0.000002029 0.000036340 7 1 0.000051583 0.000052681 -0.000091180 8 1 0.000051500 -0.000052560 -0.000091040 9 1 -0.000016024 -0.000010146 0.000003672 10 1 0.000009984 -0.000005611 0.000041910 11 1 0.000009898 0.000005640 0.000041708 12 1 -0.000016004 0.000010137 0.000003691 13 1 -0.000026904 -0.000005120 0.000016103 14 1 -0.000026774 0.000005027 0.000016044 15 6 -0.000049137 0.000006665 -0.000128675 16 6 -0.000049193 -0.000006906 -0.000128523 17 6 0.000458986 0.000000033 0.000508546 18 1 0.000188993 0.000000009 0.000187869 19 1 0.000121652 -0.000000008 -0.000160062 20 8 -0.000303291 -0.000197107 -0.000395127 21 8 -0.000303490 0.000197195 -0.000395095 22 1 0.000007283 0.000000470 -0.000007749 23 1 0.000007280 -0.000000500 -0.000007724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508546 RMS 0.000140951 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.088057837 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24026 NET REACTION COORDINATE UP TO THIS POINT = 4.87031 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649320 -0.670638 1.465611 2 6 0 0.649354 0.670717 1.465563 3 6 0 0.765523 1.302363 0.094152 4 6 0 2.078423 0.773207 -0.548342 5 6 0 2.078388 -0.773344 -0.548282 6 6 0 0.765460 -1.302388 0.094246 7 1 0 0.575881 -1.309495 2.331033 8 1 0 0.575948 1.309640 2.330939 9 1 0 0.748807 2.408429 0.139863 10 1 0 2.189088 1.165281 -1.573082 11 1 0 2.189042 -1.165503 -1.572989 12 1 0 0.748689 -2.408450 0.140037 13 1 0 2.942947 1.155824 0.022636 14 1 0 2.942891 -1.155955 0.022733 15 6 0 -0.390654 0.779300 -0.801597 16 6 0 -0.390687 -0.779334 -0.801547 17 6 0 -2.285107 0.000059 0.342948 18 1 0 -3.349300 0.000076 0.068935 19 1 0 -2.063985 0.000083 1.420201 20 8 0 -1.683276 1.152363 -0.277031 21 8 0 -1.683330 -1.152307 -0.276968 22 1 0 -0.372240 1.233505 -1.809994 23 1 0 -0.372284 -1.233606 -1.809913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405646 1.514344 0.000000 4 C 2.860600 2.471549 1.554513 0.000000 5 C 2.471548 2.860598 2.538679 1.546551 0.000000 6 C 1.514344 2.405647 2.604751 2.538678 1.554513 7 H 1.078187 2.162332 3.444038 3.858249 3.291723 8 H 2.162332 1.078187 2.244818 3.291725 3.858246 9 H 3.353827 2.187924 1.107136 2.217082 3.516391 10 H 3.869772 3.442199 2.196587 1.102751 2.195617 11 H 3.442198 3.869773 3.300928 2.195617 1.102751 12 H 2.187924 3.353827 3.711135 3.516390 2.217082 13 H 3.267853 2.752805 2.183521 1.104452 2.189771 14 H 2.752798 3.267844 3.284716 2.189771 1.104452 15 C 2.885151 2.496682 1.553289 2.482038 2.927633 16 C 2.496684 2.885155 2.544123 2.927627 2.482038 17 C 3.212642 3.212648 3.326295 4.520238 4.520235 18 H 4.288301 4.288306 4.316058 5.517150 5.517149 19 H 2.795345 2.795357 3.385329 4.651067 4.651061 20 O 3.435278 2.951233 2.481309 3.790481 4.234623 21 O 2.951244 3.435294 3.487121 4.234623 3.790481 22 H 3.924147 3.477018 2.219238 2.794528 3.409536 23 H 3.477020 3.924148 3.369155 3.409520 2.794521 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444039 2.619135 0.000000 9 H 3.711135 4.319038 2.457241 0.000000 10 H 3.300923 4.895821 4.226634 2.560078 0.000000 11 H 2.196587 4.226631 4.895821 4.216767 2.330785 12 H 1.107136 2.457240 4.319038 4.816879 4.216762 13 H 3.284720 4.124257 3.309774 2.529231 1.764854 14 H 2.183521 3.309768 4.124245 4.187189 2.915987 15 C 2.544123 3.887239 3.320898 2.199722 2.720154 16 C 1.553289 3.320901 3.887244 3.513763 3.321451 17 C 3.326286 3.721917 3.721928 3.878933 5.004731 18 H 4.316052 4.715836 4.715845 4.753912 5.893018 19 H 3.385314 3.084397 3.084417 3.918060 5.329733 20 O 3.487113 4.238695 3.454032 2.768850 4.083517 21 O 2.481309 3.454043 4.238714 4.332191 4.695396 22 H 3.369161 4.951150 4.248785 2.537544 2.573165 23 H 2.219238 4.248789 4.951152 4.280524 3.517297 11 12 13 14 15 11 H 0.000000 12 H 2.560076 0.000000 13 H 2.915983 4.187195 0.000000 14 H 1.764854 2.529234 2.311779 0.000000 15 C 3.321466 3.513763 3.454566 3.941732 0.000000 16 C 2.720157 2.199722 3.941730 3.454566 1.558634 17 C 5.004733 3.878918 5.363855 5.363848 2.346519 18 H 5.893023 4.753901 6.397677 6.397672 3.180975 19 H 5.329730 3.918034 5.325251 5.325237 2.888530 20 O 4.695408 4.332181 4.635920 5.178765 1.444028 21 O 4.083516 2.768845 5.178771 4.635920 2.382719 22 H 3.517325 4.280530 3.788803 4.478671 1.106121 23 H 2.573162 2.537547 4.478658 3.788800 2.251406 16 17 18 19 20 16 C 0.000000 17 C 2.346518 0.000000 18 H 3.180976 1.098904 0.000000 19 H 2.888526 1.099713 1.864927 0.000000 20 O 2.382720 1.440270 2.055017 2.086452 0.000000 21 O 1.444028 1.440270 2.055016 2.086453 2.304670 22 H 2.251406 3.132987 3.730229 3.849349 2.018756 23 H 1.106121 3.132991 3.730236 3.849348 3.124304 21 22 23 21 O 0.000000 22 H 3.124296 0.000000 23 H 2.018755 2.467112 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267732 1.1684971 1.0611337 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 387.9873738498 Hartrees. Integral buffers will 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: "H:\YEAR 3\Transition states\Exercise 2\Endo_IRC.chk" B after Tr= 0.000697 0.000000 0.000952 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056269571 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016263 -0.000008072 -0.000003282 2 6 -0.000016337 0.000008011 -0.000003277 3 6 -0.000014373 0.000001378 -0.000009795 4 6 0.000000797 0.000001658 0.000022132 5 6 0.000000780 -0.000001590 0.000022057 6 6 -0.000014357 -0.000001395 -0.000009814 7 1 -0.000001811 0.000000758 -0.000002496 8 1 -0.000001822 -0.000000758 -0.000002485 9 1 -0.000000628 -0.000000617 -0.000000571 10 1 0.000000966 -0.000000846 0.000005117 11 1 0.000000962 0.000000845 0.000005062 12 1 -0.000000623 0.000000612 -0.000000574 13 1 -0.000003625 -0.000000744 0.000001650 14 1 -0.000003584 0.000000727 0.000001658 15 6 -0.000032558 0.000007662 -0.000036122 16 6 -0.000032569 -0.000007683 -0.000036088 17 6 0.000051114 0.000000081 0.000036733 18 1 0.000384874 0.000000008 0.000095456 19 1 -0.000055985 0.000000004 -0.000373205 20 8 -0.000126603 -0.000215994 0.000144744 21 8 -0.000126555 0.000215963 0.000144879 22 1 0.000004107 -0.000003672 -0.000000891 23 1 0.000004094 0.000003662 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384874 RMS 0.000083248 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 = 0.000000809 at pt 23 Maximum DWI gradient std dev = 0.426697276 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 5.12143 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000337 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12143 2 -0.10785 -4.87031 3 -0.10767 -4.63005 4 -0.10712 -4.37500 5 -0.10601 -4.12184 6 -0.10389 -3.86661 7 -0.10036 -3.60943 8 -0.09540 -3.35177 9 -0.08915 -3.09398 10 -0.08185 -2.83616 11 -0.07370 -2.57833 12 -0.06492 -2.32049 13 -0.05571 -2.06265 14 -0.04628 -1.80482 15 -0.03682 -1.54699 16 -0.02759 -1.28916 17 -0.01890 -1.03134 18 -0.01118 -0.77352 19 -0.00505 -0.51569 20 -0.00122 -0.25787 21 0.00000 0.00000 22 -0.00096 0.25777 23 -0.00328 0.51552 24 -0.00630 0.77328 25 -0.00961 1.03106 26 -0.01298 1.28885 27 -0.01626 1.54665 28 -0.01940 1.80447 29 -0.02234 2.06230 30 -0.02507 2.32013 31 -0.02759 2.57798 32 -0.02990 2.83582 33 -0.03201 3.09368 34 -0.03392 3.35153 35 -0.03565 3.60938 36 -0.03720 3.86723 37 -0.03860 4.12508 38 -0.03985 4.38292 39 -0.04098 4.64076 40 -0.04198 4.89859 41 -0.04288 5.15642 42 -0.04368 5.41425 43 -0.04440 5.67207 44 -0.04504 5.92990 45 -0.04562 6.18773 46 -0.04614 6.44557 47 -0.04661 6.70342 48 -0.04703 6.96128 49 -0.04741 7.21914 50 -0.04775 7.47701 51 -0.04806 7.73488 52 -0.04833 7.99275 53 -0.04858 8.25062 54 -0.04880 8.50850 55 -0.04899 8.76637 56 -0.04916 9.02425 57 -0.04931 9.28213 58 -0.04945 9.54001 59 -0.04956 9.79789 60 -0.04966 10.05577 61 -0.04975 10.31365 62 -0.04983 10.57153 63 -0.04989 10.82941 64 -0.04994 11.08729 65 -0.04999 11.34517 66 -0.05003 11.60305 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649320 -0.670638 1.465611 2 6 0 0.649354 0.670717 1.465563 3 6 0 0.765523 1.302363 0.094152 4 6 0 2.078423 0.773207 -0.548342 5 6 0 2.078388 -0.773344 -0.548282 6 6 0 0.765460 -1.302388 0.094246 7 1 0 0.575881 -1.309495 2.331033 8 1 0 0.575948 1.309640 2.330939 9 1 0 0.748807 2.408429 0.139863 10 1 0 2.189088 1.165281 -1.573082 11 1 0 2.189042 -1.165503 -1.572989 12 1 0 0.748689 -2.408450 0.140037 13 1 0 2.942947 1.155824 0.022636 14 1 0 2.942891 -1.155955 0.022733 15 6 0 -0.390654 0.779300 -0.801597 16 6 0 -0.390687 -0.779334 -0.801547 17 6 0 -2.285107 0.000059 0.342948 18 1 0 -3.349300 0.000076 0.068935 19 1 0 -2.063985 0.000083 1.420201 20 8 0 -1.683276 1.152363 -0.277031 21 8 0 -1.683330 -1.152307 -0.276968 22 1 0 -0.372240 1.233505 -1.809994 23 1 0 -0.372284 -1.233606 -1.809913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405646 1.514344 0.000000 4 C 2.860600 2.471549 1.554513 0.000000 5 C 2.471548 2.860598 2.538679 1.546551 0.000000 6 C 1.514344 2.405647 2.604751 2.538678 1.554513 7 H 1.078187 2.162332 3.444038 3.858249 3.291723 8 H 2.162332 1.078187 2.244818 3.291725 3.858246 9 H 3.353827 2.187924 1.107136 2.217082 3.516391 10 H 3.869772 3.442199 2.196587 1.102751 2.195617 11 H 3.442198 3.869773 3.300928 2.195617 1.102751 12 H 2.187924 3.353827 3.711135 3.516390 2.217082 13 H 3.267853 2.752805 2.183521 1.104452 2.189771 14 H 2.752798 3.267844 3.284716 2.189771 1.104452 15 C 2.885151 2.496682 1.553289 2.482038 2.927633 16 C 2.496684 2.885155 2.544123 2.927627 2.482038 17 C 3.212642 3.212648 3.326295 4.520238 4.520235 18 H 4.288301 4.288306 4.316058 5.517150 5.517149 19 H 2.795345 2.795357 3.385329 4.651067 4.651061 20 O 3.435278 2.951233 2.481309 3.790481 4.234623 21 O 2.951244 3.435294 3.487121 4.234623 3.790481 22 H 3.924147 3.477018 2.219238 2.794528 3.409536 23 H 3.477020 3.924148 3.369155 3.409520 2.794521 6 7 8 9 10 6 C 0.000000 7 H 2.244818 0.000000 8 H 3.444039 2.619135 0.000000 9 H 3.711135 4.319038 2.457241 0.000000 10 H 3.300923 4.895821 4.226634 2.560078 0.000000 11 H 2.196587 4.226631 4.895821 4.216767 2.330785 12 H 1.107136 2.457240 4.319038 4.816879 4.216762 13 H 3.284720 4.124257 3.309774 2.529231 1.764854 14 H 2.183521 3.309768 4.124245 4.187189 2.915987 15 C 2.544123 3.887239 3.320898 2.199722 2.720154 16 C 1.553289 3.320901 3.887244 3.513763 3.321451 17 C 3.326286 3.721917 3.721928 3.878933 5.004731 18 H 4.316052 4.715836 4.715845 4.753912 5.893018 19 H 3.385314 3.084397 3.084417 3.918060 5.329733 20 O 3.487113 4.238695 3.454032 2.768850 4.083517 21 O 2.481309 3.454043 4.238714 4.332191 4.695396 22 H 3.369161 4.951150 4.248785 2.537544 2.573165 23 H 2.219238 4.248789 4.951152 4.280524 3.517297 11 12 13 14 15 11 H 0.000000 12 H 2.560076 0.000000 13 H 2.915983 4.187195 0.000000 14 H 1.764854 2.529234 2.311779 0.000000 15 C 3.321466 3.513763 3.454566 3.941732 0.000000 16 C 2.720157 2.199722 3.941730 3.454566 1.558634 17 C 5.004733 3.878918 5.363855 5.363848 2.346519 18 H 5.893023 4.753901 6.397677 6.397672 3.180975 19 H 5.329730 3.918034 5.325251 5.325237 2.888530 20 O 4.695408 4.332181 4.635920 5.178765 1.444028 21 O 4.083516 2.768845 5.178771 4.635920 2.382719 22 H 3.517325 4.280530 3.788803 4.478671 1.106121 23 H 2.573162 2.537547 4.478658 3.788800 2.251406 16 17 18 19 20 16 C 0.000000 17 C 2.346518 0.000000 18 H 3.180976 1.098904 0.000000 19 H 2.888526 1.099713 1.864927 0.000000 20 O 2.382720 1.440270 2.055017 2.086452 0.000000 21 O 1.444028 1.440270 2.055016 2.086453 2.304670 22 H 2.251406 3.132987 3.730229 3.849349 2.018756 23 H 1.106121 3.132991 3.730236 3.849348 3.124304 21 22 23 21 O 0.000000 22 H 3.124296 0.000000 23 H 2.018755 2.467112 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267732 1.1684971 1.0611337 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 1 1 C 1S 0.18636 -0.23379 -0.03720 0.40553 -0.16680 2 1PX -0.00714 -0.02692 0.00493 0.00435 -0.00991 3 1PY 0.04464 -0.05453 0.02885 0.13048 0.12684 4 1PZ -0.07817 0.07968 0.02209 0.03202 0.07905 5 2 C 1S 0.18636 -0.23379 0.03720 0.40553 0.16682 6 1PX -0.00715 -0.02691 -0.00493 0.00434 0.00992 7 1PY -0.04464 0.05454 0.02884 -0.13048 0.12682 8 1PZ -0.07817 0.07968 -0.02209 0.03203 -0.07906 9 3 C 1S 0.23211 -0.27103 0.11100 0.00649 0.43033 10 1PX -0.03470 -0.05172 -0.04117 0.03776 0.01610 11 1PY -0.07920 0.07872 0.00673 -0.02619 0.02832 12 1PZ -0.01058 -0.00202 -0.01343 0.17164 -0.01704 13 4 C 1S 0.15686 -0.28628 0.03047 -0.07633 0.22737 14 1PX -0.05716 0.06242 -0.01676 0.01078 -0.07475 15 1PY -0.02734 0.04721 0.01896 0.00883 0.13151 16 1PZ 0.02227 -0.03399 0.00462 0.05673 0.03266 17 5 C 1S 0.15686 -0.28628 -0.03047 -0.07632 -0.22738 18 1PX -0.05716 0.06242 0.01676 0.01078 0.07475 19 1PY 0.02735 -0.04722 0.01895 -0.00883 0.13150 20 1PZ 0.02226 -0.03398 -0.00462 0.05673 -0.03267 21 6 C 1S 0.23211 -0.27102 -0.11100 0.00651 -0.43033 22 1PX -0.03470 -0.05172 0.04117 0.03776 -0.01611 23 1PY 0.07920 -0.07872 0.00673 0.02620 0.02832 24 1PZ -0.01058 -0.00201 0.01343 0.17164 0.01705 25 7 H 1S 0.04956 -0.06536 -0.01751 0.16352 -0.08314 26 8 H 1S 0.04956 -0.06536 0.01751 0.16352 0.08315 27 9 H 1S 0.07151 -0.08577 0.05453 -0.00644 0.20687 28 10 H 1S 0.05818 -0.10692 0.01545 -0.06233 0.10920 29 11 H 1S 0.05818 -0.10692 -0.01546 -0.06232 -0.10921 30 12 H 1S 0.07151 -0.08577 -0.05453 -0.00643 -0.20687 31 13 H 1S 0.05402 -0.10951 0.01240 -0.01300 0.10527 32 14 H 1S 0.05402 -0.10951 -0.01240 -0.01300 -0.10528 33 15 C 1S 0.33689 -0.03950 0.18854 -0.31428 0.17605 34 1PX -0.05474 -0.18242 -0.11479 0.00626 0.11473 35 1PY -0.06919 -0.00226 0.10436 0.03598 0.10012 36 1PZ 0.08051 0.00079 0.06287 0.07147 0.02903 37 16 C 1S 0.33690 -0.03950 -0.18854 -0.31428 -0.17605 38 1PX -0.05474 -0.18242 0.11480 0.00626 -0.11473 39 1PY 0.06919 0.00226 0.10435 -0.03598 0.10013 40 1PZ 0.08050 0.00079 -0.06287 0.07148 -0.02903 41 17 C 1S 0.25577 0.27682 0.00000 0.30447 0.00000 42 1PX 0.12899 0.08088 0.00001 -0.02957 0.00000 43 1PY -0.00001 -0.00001 0.25044 0.00000 -0.12148 44 1PZ -0.08826 -0.09114 -0.00001 0.02280 0.00000 45 18 H 1S 0.06989 0.09616 0.00000 0.14397 0.00000 46 19 H 1S 0.09313 0.08481 0.00000 0.14898 0.00000 47 20 O 1S 0.35824 0.34672 0.60363 0.01733 -0.18710 48 1PX 0.08949 -0.01295 0.08237 -0.16267 0.08213 49 1PY -0.15966 -0.13615 -0.07759 -0.05783 0.04049 50 1PZ 0.00448 0.02171 0.00265 0.12184 -0.03391 51 21 O 1S 0.35824 0.34673 -0.60363 0.01733 0.18710 52 1PX 0.08949 -0.01294 -0.08237 -0.16266 -0.08212 53 1PY 0.15966 0.13615 -0.07759 0.05784 0.04050 54 1PZ 0.00448 0.02170 -0.00265 0.12184 0.03391 55 22 H 1S 0.10649 -0.02198 0.07520 -0.16467 0.08890 56 23 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08890 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S -0.24286 -0.11356 0.09912 -0.15133 0.31420 2 1PX 0.03837 -0.02970 0.02626 0.01153 -0.01463 3 1PY -0.07583 -0.04374 -0.07198 -0.18202 -0.22666 4 1PZ -0.01201 -0.05684 -0.00639 -0.19078 0.00002 5 2 C 1S -0.24286 -0.11356 -0.09912 -0.15133 -0.31419 6 1PX 0.03837 -0.02970 -0.02627 0.01153 0.01462 7 1PY 0.07583 0.04374 -0.07198 0.18201 -0.22666 8 1PZ -0.01202 -0.05685 0.00639 -0.19079 -0.00001 9 3 C 1S -0.02883 0.08353 -0.05506 0.34754 -0.09685 10 1PX 0.15357 -0.07589 -0.18707 -0.00987 0.11767 11 1PY 0.01447 -0.02064 -0.00706 0.12656 -0.00994 12 1PZ -0.07392 -0.07125 -0.09353 0.01803 -0.23870 13 4 C 1S 0.40895 -0.14002 -0.21834 -0.11661 0.30445 14 1PX 0.06024 -0.08879 -0.02130 -0.13931 0.03993 15 1PY -0.08166 0.03759 -0.11856 0.11915 0.16061 16 1PZ -0.02959 -0.00848 -0.02723 0.08557 -0.06083 17 5 C 1S 0.40895 -0.14002 0.21834 -0.11661 -0.30445 18 1PX 0.06025 -0.08879 0.02130 -0.13932 -0.03993 19 1PY 0.08166 -0.03759 -0.11856 -0.11913 0.16062 20 1PZ -0.02960 -0.00848 0.02724 0.08558 0.06081 21 6 C 1S -0.02884 0.08353 0.05506 0.34754 0.09685 22 1PX 0.15357 -0.07589 0.18707 -0.00987 -0.11767 23 1PY -0.01448 0.02064 -0.00706 -0.12655 -0.00991 24 1PZ -0.07391 -0.07125 0.09354 0.01803 0.23870 25 7 H 1S -0.09662 -0.06186 0.06667 -0.09512 0.22656 26 8 H 1S -0.09662 -0.06186 -0.06667 -0.09512 -0.22656 27 9 H 1S -0.00815 0.02290 -0.03010 0.22986 -0.05673 28 10 H 1S 0.18850 -0.05697 -0.10732 -0.08611 0.20879 29 11 H 1S 0.18850 -0.05697 0.10732 -0.08611 -0.20879 30 12 H 1S -0.00815 0.02290 0.03011 0.22986 0.05673 31 13 H 1S 0.18764 -0.09832 -0.13922 -0.06777 0.16872 32 14 H 1S 0.18764 -0.09832 0.13922 -0.06777 -0.16872 33 15 C 1S -0.20465 0.18187 0.32928 -0.15488 0.06310 34 1PX 0.01935 0.16849 -0.04346 0.08890 -0.00315 35 1PY 0.02370 -0.12981 0.17184 0.18282 0.03091 36 1PZ -0.01494 -0.03569 -0.03850 0.16094 -0.07114 37 16 C 1S -0.20466 0.18187 -0.32928 -0.15487 -0.06310 38 1PX 0.01934 0.16850 0.04347 0.08889 0.00315 39 1PY -0.02370 0.12980 0.17184 -0.18281 0.03091 40 1PZ -0.01493 -0.03569 0.03849 0.16095 0.07114 41 17 C 1S 0.28540 0.44806 0.00000 -0.03720 0.00000 42 1PX -0.03478 -0.10159 -0.00001 0.00643 0.00000 43 1PY 0.00000 0.00001 -0.24429 0.00000 -0.02792 44 1PZ -0.01587 0.10591 0.00001 0.01452 0.00000 45 18 H 1S 0.14325 0.24088 0.00000 -0.02217 0.00000 46 19 H 1S 0.10679 0.24342 0.00000 -0.01271 0.00000 47 20 O 1S 0.05932 -0.34430 -0.11169 0.14493 0.01153 48 1PX -0.15467 -0.10683 0.28146 -0.02291 0.02041 49 1PY -0.06607 -0.14259 0.06167 0.10016 0.00764 50 1PZ 0.08368 0.10704 -0.17338 0.07486 -0.04787 51 21 O 1S 0.05932 -0.34430 0.11170 0.14493 -0.01153 52 1PX -0.15467 -0.10683 -0.28146 -0.02292 -0.02041 53 1PY 0.06608 0.14260 0.06169 -0.10015 0.00764 54 1PZ 0.08368 0.10703 0.17338 0.07487 0.04787 55 22 H 1S -0.07575 0.07404 0.20382 -0.11081 0.07557 56 23 H 1S -0.07575 0.07404 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0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85861 32 14 H 1S 0.00000 0.85861 33 15 C 1S 0.00000 0.00000 1.12688 34 1PX 0.00000 0.00000 0.00000 0.79849 35 1PY 0.00000 0.00000 0.00000 0.00000 0.96706 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12130 42 1PX 0.00000 0.98464 43 1PY 0.00000 0.00000 0.68514 44 1PZ 0.00000 0.00000 0.00000 0.98221 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.86574 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 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 46 47 48 49 50 46 19 H 1S 0.88392 47 20 O 1S 0.00000 1.85963 48 1PX 0.00000 0.00000 1.39272 49 1PY 0.00000 0.00000 0.00000 1.44180 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.78978 51 21 O 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 O 1S 1.85963 52 1PX 0.00000 1.39272 53 1PY 0.00000 0.00000 1.44179 54 1PZ 0.00000 0.00000 0.00000 1.78980 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86271 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86271 Gross orbital populations: 1 1 1 C 1S 1.11708 2 1PX 1.00856 3 1PY 1.00972 4 1PZ 1.02372 5 2 C 1S 1.11708 6 1PX 1.00856 7 1PY 1.00972 8 1PZ 1.02372 9 3 C 1S 1.09984 10 1PX 0.96461 11 1PY 1.07683 12 1PZ 0.98122 13 4 C 1S 1.09421 14 1PX 1.05252 15 1PY 1.00223 16 1PZ 1.12219 17 5 C 1S 1.09421 18 1PX 1.05252 19 1PY 1.00224 20 1PZ 1.12219 21 6 C 1S 1.09984 22 1PX 0.96461 23 1PY 1.07683 24 1PZ 0.98122 25 7 H 1S 0.85460 26 8 H 1S 0.85460 27 9 H 1S 0.85897 28 10 H 1S 0.86785 29 11 H 1S 0.86785 30 12 H 1S 0.85897 31 13 H 1S 0.85861 32 14 H 1S 0.85861 33 15 C 1S 1.12688 34 1PX 0.79849 35 1PY 0.96706 36 1PZ 1.00668 37 16 C 1S 1.12688 38 1PX 0.79848 39 1PY 0.96707 40 1PZ 1.00667 41 17 C 1S 1.12130 42 1PX 0.98464 43 1PY 0.68514 44 1PZ 0.98221 45 18 H 1S 0.86574 46 19 H 1S 0.88392 47 20 O 1S 1.85963 48 1PX 1.39272 49 1PY 1.44180 50 1PZ 1.78978 51 21 O 1S 1.85963 52 1PX 1.39272 53 1PY 1.44179 54 1PZ 1.78980 55 22 H 1S 0.86271 56 23 H 1S 0.86271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159084 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122500 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858614 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858614 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899108 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865744 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.883921 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483926 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.483925 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862709 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862709 Mulliken charges: 1 1 C -0.159085 2 C -0.159084 3 C -0.122500 4 C -0.271159 5 C -0.271159 6 C -0.122500 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.132150 11 H 0.132150 12 H 0.141026 13 H 0.141386 14 H 0.141386 15 C 0.100892 16 C 0.100892 17 C 0.226711 18 H 0.134256 19 H 0.116079 20 O -0.483926 21 O -0.483925 22 H 0.137291 23 H 0.137291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013685 2 C -0.013683 3 C 0.018526 4 C 0.002377 5 C 0.002377 6 C 0.018527 15 C 0.238183 16 C 0.238183 17 C 0.477045 20 O -0.483926 21 O -0.483925 APT charges: 1 1 C -0.159085 2 C -0.159084 3 C -0.122500 4 C -0.271159 5 C -0.271159 6 C -0.122500 7 H 0.145401 8 H 0.145401 9 H 0.141026 10 H 0.132150 11 H 0.132150 12 H 0.141026 13 H 0.141386 14 H 0.141386 15 C 0.100892 16 C 0.100892 17 C 0.226711 18 H 0.134256 19 H 0.116079 20 O -0.483926 21 O -0.483925 22 H 0.137291 23 H 0.137291 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013685 2 C -0.013683 3 C 0.018526 4 C 0.002377 5 C 0.002377 6 C 0.018527 15 C 0.238183 16 C 0.238183 17 C 0.477045 20 O -0.483926 21 O -0.483925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= -0.0001 Z= -0.0532 Tot= 2.2732 N-N= 3.879873738498D+02 E-N=-6.995769838543D+02 KE=-3.767439074946D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160866 -1.096090 2 O -1.105649 -1.060591 3 O -1.044015 -0.880838 4 O -0.965131 -0.968949 5 O -0.960599 -0.977914 6 O -0.952138 -0.970370 7 O -0.857263 -0.813600 8 O -0.802425 -0.762377 9 O -0.776100 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665870 12 O -0.639192 -0.620196 13 O -0.637547 -0.600648 14 O -0.617101 -0.571960 15 O -0.586814 -0.570277 16 O -0.558309 -0.553476 17 O -0.538779 -0.536009 18 O -0.519187 -0.512630 19 O -0.514951 -0.473704 20 O -0.509286 -0.489397 21 O -0.488228 -0.484704 22 O -0.485450 -0.504010 23 O -0.472104 -0.407362 24 O -0.469545 -0.454709 25 O -0.442201 -0.413396 26 O -0.418465 -0.423984 27 O -0.415922 -0.435090 28 O -0.380617 -0.365298 29 O -0.378899 -0.316803 30 O -0.350357 -0.319441 31 V 0.037033 -0.293500 32 V 0.061541 -0.199144 33 V 0.081772 -0.167068 34 V 0.113616 -0.178108 35 V 0.122884 -0.229320 36 V 0.126011 -0.214234 37 V 0.132962 -0.196247 38 V 0.135858 -0.212060 39 V 0.141738 -0.219163 40 V 0.148372 -0.205002 41 V 0.155023 -0.244251 42 V 0.165020 -0.119974 43 V 0.171564 -0.229256 44 V 0.190361 -0.272723 45 V 0.191049 -0.275536 46 V 0.195644 -0.269788 47 V 0.200166 -0.243904 48 V 0.203340 -0.252155 49 V 0.208833 -0.260443 50 V 0.209826 -0.273716 51 V 0.212797 -0.248365 52 V 0.224449 -0.266563 53 V 0.224962 -0.246064 54 V 0.227064 -0.257683 55 V 0.227441 -0.255292 56 V 0.230148 -0.230099 Total kinetic energy from orbitals=-3.767439074946D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 -0.001 43.106 This type of calculation cannot be archived. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 12:17:43 2018.