Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7228. 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 10-Mar-2018 ****************************************** %chk=H:\year3 lab\computational lab\exercise 2\endo\TS_SINGLE_POINT_ENERGY_PM6.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10677 -0.73072 1.38268 C -1.60205 -1.42093 0.3449 C -1.60271 1.42099 0.34471 C -1.10744 0.73114 1.38274 H -0.68459 -1.22499 2.2548 H -0.68628 1.22572 2.25518 C -2.19414 -0.77172 -0.87043 H -1.65052 -1.13793 -1.76616 H -3.23783 -1.1341 -0.98697 C -2.19303 0.77134 -0.87125 H -1.64667 1.13586 -1.76603 H -3.2359 1.13505 -0.99074 H -1.60382 2.50965 0.32729 H -1.60219 -2.50959 0.3274 C 1.4668 0.67272 -1.15586 H 1.12329 1.4496 -1.8021 C 1.46671 -0.67275 -1.15579 H 1.12304 -1.44964 -1.80195 O 2.0801 1.16686 0.00576 O 2.07996 -1.16687 0.00585 C 2.44692 0.00001 0.80008 H 3.53589 -0.00005 0.93062 H 1.83924 0.00008 1.71507 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106767 -0.730717 1.382683 2 6 0 -1.602049 -1.420931 0.344900 3 6 0 -1.602706 1.420987 0.344707 4 6 0 -1.107438 0.731142 1.382743 5 1 0 -0.684586 -1.224988 2.254798 6 1 0 -0.686284 1.225724 2.255179 7 6 0 -2.194135 -0.771718 -0.870426 8 1 0 -1.650521 -1.137932 -1.766159 9 1 0 -3.237829 -1.134104 -0.986969 10 6 0 -2.193025 0.771335 -0.871246 11 1 0 -1.646673 1.135858 -1.766027 12 1 0 -3.235903 1.135051 -0.990741 13 1 0 -1.603817 2.509651 0.327289 14 1 0 -1.602190 -2.509594 0.327403 15 6 0 1.466803 0.672715 -1.155855 16 1 0 1.123285 1.449595 -1.802104 17 6 0 1.466711 -0.672749 -1.155794 18 1 0 1.123039 -1.449635 -1.801954 19 8 0 2.080099 1.166862 0.005755 20 8 0 2.079962 -1.166872 0.005851 21 6 0 2.446915 0.000007 0.800079 22 1 0 3.535894 -0.000054 0.930621 23 1 0 1.839240 0.000083 1.715072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439914 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127873 3.390070 2.183055 0.000000 6 H 2.183052 3.390070 2.127877 1.087716 2.450713 7 C 2.502109 1.499687 2.575712 2.918265 3.500174 8 H 3.221288 2.130495 3.317545 3.701886 4.136267 9 H 3.212382 2.128831 3.312926 3.692322 4.127513 10 C 2.918272 2.575712 1.499689 2.502115 4.004103 11 H 3.699997 3.315897 2.130359 3.220143 4.760907 12 H 3.694246 3.314583 2.128970 3.213554 4.755263 13 H 3.443966 3.930622 1.088804 2.126845 4.302070 14 H 2.126843 1.088804 3.930619 3.443965 2.491397 15 C 3.877765 4.006678 3.497640 3.615883 4.456715 16 H 4.457551 4.502998 3.469963 3.954181 5.184616 17 C 3.615248 3.497020 4.007063 3.878314 4.070035 18 H 3.953579 3.469281 4.503144 4.457927 4.446933 19 O 3.956368 4.513303 3.707091 3.499477 4.292158 20 O 3.498734 3.706306 4.513744 3.956995 3.564248 21 C 3.674512 4.315132 4.315782 3.675253 3.663757 22 H 4.721497 5.362874 5.363568 4.722245 4.589810 23 H 3.053442 3.967256 3.967853 3.054145 2.856887 6 7 8 9 10 6 H 0.000000 7 C 4.004097 0.000000 8 H 4.763169 1.109940 0.000000 9 H 4.752967 1.110947 1.768247 0.000000 10 C 3.500182 1.543054 2.177264 2.176168 0.000000 11 H 4.135278 2.177306 2.273793 2.879485 1.109960 12 H 4.128532 2.176126 2.877701 2.269159 1.110929 13 H 2.491404 3.542651 4.205897 4.204072 2.192121 14 H 4.302070 2.192124 2.503357 2.508956 3.542646 15 C 4.071456 3.945925 3.656313 5.042487 3.672202 16 H 4.448169 4.099699 3.793493 5.134127 3.510619 17 C 4.458063 3.673285 3.210308 4.730121 3.944618 18 H 5.185704 3.511547 2.791250 4.447576 4.098195 19 O 3.565985 4.774396 4.729617 5.878801 4.380087 20 O 4.293729 4.380858 4.130056 5.409775 4.773297 21 C 3.665601 4.992544 4.966836 6.065976 4.991725 22 H 4.591707 6.055780 5.955358 7.130676 6.054938 23 H 2.858703 4.852689 5.058901 5.862085 4.852116 11 12 13 14 15 11 H 0.000000 12 H 1.768254 0.000000 13 H 2.504220 2.508074 0.000000 14 H 4.204016 4.205943 5.019245 0.000000 15 C 3.206329 4.728262 3.873339 4.663246 0.000000 16 H 2.787902 4.445196 3.618718 5.257204 1.067326 17 C 3.651931 5.040829 4.664263 3.871954 1.345464 18 H 3.789112 5.132158 5.257886 3.617257 2.244992 19 O 4.126621 5.408687 3.934171 5.213352 1.403443 20 O 4.725455 5.877964 5.214439 3.932498 2.260444 21 C 4.963116 6.065458 4.788556 4.787146 2.288850 22 H 5.951572 7.130030 5.751457 5.749919 3.014488 23 H 5.055653 5.862308 4.480906 4.479681 2.972098 16 17 18 19 20 16 H 0.000000 17 C 2.244995 0.000000 18 H 2.899230 1.067326 0.000000 19 O 2.064893 2.260445 3.321119 0.000000 20 O 3.321119 1.403443 2.064901 2.333734 0.000000 21 C 3.259549 2.288851 3.259553 1.458443 1.458444 22 H 3.923003 3.014492 3.923024 2.082405 2.082403 23 H 3.870944 2.972096 3.870930 2.083543 2.083547 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098399 1.869224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106767 -0.730717 1.382683 2 6 0 -1.602049 -1.420931 0.344900 3 6 0 -1.602706 1.420987 0.344707 4 6 0 -1.107438 0.731142 1.382743 5 1 0 -0.684586 -1.224988 2.254798 6 1 0 -0.686284 1.225724 2.255179 7 6 0 -2.194135 -0.771718 -0.870426 8 1 0 -1.650521 -1.137932 -1.766159 9 1 0 -3.237829 -1.134104 -0.986969 10 6 0 -2.193025 0.771335 -0.871246 11 1 0 -1.646673 1.135858 -1.766027 12 1 0 -3.235903 1.135051 -0.990741 13 1 0 -1.603817 2.509651 0.327289 14 1 0 -1.602190 -2.509594 0.327403 15 6 0 1.466803 0.672715 -1.155855 16 1 0 1.123285 1.449595 -1.802104 17 6 0 1.466711 -0.672749 -1.155794 18 1 0 1.123039 -1.449635 -1.801954 19 8 0 2.080099 1.166862 0.005755 20 8 0 2.079962 -1.166872 0.005851 21 6 0 2.446915 0.000007 0.800079 22 1 0 3.535894 -0.000054 0.930621 23 1 0 1.839240 0.000083 1.715072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388643 0.7713675 0.7489085 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.091486372591 -1.380855156659 2.612892152506 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 -3.027433634451 -2.685170644772 0.651766497141 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 -3.028675500278 2.685276067273 0.651401779998 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 -2.092754541249 1.381657998161 2.613005536074 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.293679849166 -2.314891935179 4.260950658887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.296888876432 2.316282575209 4.261670644544 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -4.146314093699 -1.458335938648 -1.644866805034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -3.119032471008 -2.150380044277 -3.337556863222 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 24 - 24 -6.118609879972 -2.143146349001 -1.865101157739 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 C10 Shell 10 SP 6 bf 25 - 28 -4.144216669136 1.457611640003 -1.646416380463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.111761057483 2.146460339845 -3.337307419373 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 -6.114970519559 2.144935154281 -1.872229204712 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 -3.030775106970 4.742552877882 0.618486530215 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 -3.027699964878 -4.742445565793 0.618701958994 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 2.771855955288 1.271247255411 -2.184249445417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 2.122700927254 2.739337655360 -3.405483069069 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 C17 Shell 17 SP 6 bf 38 - 41 2.771682249974 -1.271311226256 -2.184134172123 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 42 - 42 2.122236376751 -2.739413040913 -3.405199610149 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 O19 Shell 19 SP 6 bf 43 - 46 3.930817378779 2.205049822940 0.010875327804 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 O20 Shell 20 SP 6 bf 47 - 50 3.930558745593 -2.205068304079 0.011056741513 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 C21 Shell 21 SP 6 bf 51 - 54 4.623999289585 0.000013476907 1.511930148582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.681871364056 -0.000101675394 1.758618777421 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 3.475659961776 0.000157028576 3.241016332090 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 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7319692274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561793671417E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63379 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01108 0.34784 -0.00274 -0.07705 0.40373 2 1PX 0.00285 -0.05167 -0.00063 -0.00151 0.00710 3 1PY 0.00207 0.04416 0.00192 -0.01372 0.07112 4 1PZ -0.00296 -0.10792 0.00121 -0.00330 0.01380 5 2 C 1S 0.00803 0.36478 -0.00433 -0.01905 0.07198 6 1PX 0.00264 0.00085 -0.00139 -0.01303 0.09906 7 1PY 0.00304 0.11731 0.00001 -0.00815 0.03224 8 1PZ 0.00025 0.00315 0.00017 -0.03476 0.20447 9 3 C 1S 0.00802 0.36478 0.00431 -0.01891 0.07200 10 1PX 0.00263 0.00096 0.00138 -0.01302 0.09896 11 1PY -0.00304 -0.11731 0.00002 0.00814 -0.03216 12 1PZ 0.00024 0.00314 -0.00018 -0.03477 0.20453 13 4 C 1S 0.01107 0.34784 0.00271 -0.07698 0.40374 14 1PX 0.00284 -0.05158 0.00063 -0.00153 0.00716 15 1PY -0.00208 -0.04420 0.00192 0.01377 -0.07110 16 1PZ -0.00296 -0.10795 -0.00121 -0.00332 0.01379 17 5 H 1S 0.00529 0.10446 -0.00170 -0.03551 0.17666 18 6 H 1S 0.00528 0.10446 0.00169 -0.03546 0.17666 19 7 C 1S 0.00658 0.37396 -0.00220 0.05261 -0.38714 20 1PX 0.00215 0.03563 -0.00087 -0.00078 0.03480 21 1PY 0.00092 0.05370 0.00134 0.00915 -0.07164 22 1PZ 0.00112 0.07237 -0.00033 -0.01512 0.07084 23 8 H 1S 0.00404 0.14404 -0.00196 0.03234 -0.18357 24 9 H 1S 0.00199 0.14331 -0.00080 0.02345 -0.18357 25 10 C 1S 0.00659 0.37397 0.00219 0.05273 -0.38713 26 1PX 0.00215 0.03548 0.00087 -0.00076 0.03488 27 1PY -0.00092 -0.05367 0.00134 -0.00909 0.07168 28 1PZ 0.00112 0.07246 0.00032 -0.01510 0.07077 29 11 H 1S 0.00406 0.14409 0.00197 0.03243 -0.18348 30 12 H 1S 0.00199 0.14328 0.00080 0.02352 -0.18363 31 13 H 1S 0.00271 0.11666 0.00225 -0.00411 0.01542 32 14 H 1S 0.00271 0.11666 -0.00226 -0.00417 0.01541 33 15 C 1S 0.30206 0.00783 0.15623 0.46106 0.07846 34 1PX 0.08434 -0.01143 0.06790 -0.02866 -0.00489 35 1PY -0.07656 -0.00204 0.11882 -0.12813 -0.02539 36 1PZ 0.16129 -0.00600 0.12900 -0.06012 -0.00943 37 16 H 1S 0.06511 0.00896 0.06387 0.19029 0.02879 38 17 C 1S 0.30206 0.00781 -0.15622 0.46105 0.07848 39 1PX 0.08435 -0.01143 -0.06789 -0.02864 -0.00490 40 1PY 0.07657 0.00206 0.11882 0.12813 0.02538 41 1PZ 0.16129 -0.00600 -0.12901 -0.06013 -0.00944 42 18 H 1S 0.06510 0.00895 -0.06387 0.19028 0.02882 43 19 O 1S 0.47986 -0.01981 0.62720 -0.14665 -0.03503 44 1PX -0.03649 -0.00367 -0.03448 -0.11761 -0.02283 45 1PY -0.21683 0.00590 -0.09023 0.05707 0.00858 46 1PZ -0.06004 -0.00034 -0.05830 -0.23559 -0.03783 47 20 O 1S 0.47986 -0.01985 -0.62720 -0.14664 -0.03506 48 1PX -0.03647 -0.00367 0.03447 -0.11762 -0.02285 49 1PY 0.21683 -0.00591 -0.09023 -0.05707 -0.00859 50 1PZ -0.06006 -0.00033 0.05831 -0.23558 -0.03784 51 21 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06457 52 1PX -0.08504 -0.00156 0.00001 -0.01495 -0.00865 53 1PY 0.00000 0.00001 0.24489 0.00000 0.00001 54 1PZ -0.17702 0.00854 -0.00001 -0.02360 0.00413 55 22 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03227 56 23 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01638 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S -0.26342 -0.00829 -0.05098 -0.28163 -0.21204 2 1PX 0.04703 0.00922 0.00234 -0.00140 -0.10238 3 1PY 0.17958 0.00210 0.03244 0.17859 -0.24016 4 1PZ 0.09838 0.00663 0.00085 -0.00144 -0.21328 5 2 C 1S -0.46847 -0.01451 -0.01572 -0.03388 0.36167 6 1PX -0.01114 0.00111 -0.01773 -0.13726 -0.00823 7 1PY -0.00240 -0.00154 -0.00276 -0.01452 -0.14443 8 1PZ -0.02432 -0.00539 -0.04770 -0.28336 -0.01765 9 3 C 1S 0.46847 -0.01454 0.01578 0.03388 0.36167 10 1PX 0.01120 0.00109 0.01767 0.13693 -0.00832 11 1PY -0.00239 0.00154 -0.00273 -0.01442 0.14442 12 1PZ 0.02429 -0.00544 0.04770 0.28353 -0.01767 13 4 C 1S 0.26343 -0.00835 0.05093 0.28164 -0.21204 14 1PX -0.04708 0.00921 -0.00240 0.00116 -0.10250 15 1PY 0.17954 -0.00213 0.03248 0.17859 0.24008 16 1PZ -0.09842 0.00663 -0.00088 0.00149 -0.21330 17 5 H 1S -0.11285 0.00236 -0.03065 -0.17394 -0.15868 18 6 H 1S 0.11285 0.00231 0.03061 0.17394 -0.15868 19 7 C 1S -0.23705 0.00255 0.05159 0.35240 -0.14036 20 1PX -0.03678 0.00137 0.00053 -0.01587 0.08399 21 1PY 0.14265 0.00208 -0.02808 -0.19320 -0.16552 22 1PZ -0.07514 -0.00810 -0.00956 -0.03242 0.17359 23 8 H 1S -0.10925 0.00708 0.03650 0.20337 -0.08993 24 9 H 1S -0.10844 0.00060 0.02827 0.20239 -0.08875 25 10 C 1S 0.23705 0.00261 -0.05157 -0.35240 -0.14035 26 1PX 0.03676 0.00138 -0.00060 0.01553 0.08392 27 1PY 0.14268 -0.00206 -0.02808 -0.19319 0.16559 28 1PZ 0.07509 -0.00812 0.00963 0.03266 0.17356 29 11 H 1S 0.10922 0.00714 -0.03654 -0.20335 -0.08986 30 12 H 1S 0.10846 0.00063 -0.02826 -0.20241 -0.08882 31 13 H 1S 0.21452 -0.00579 0.00435 0.00299 0.25140 32 14 H 1S -0.21452 -0.00578 -0.00431 -0.00300 0.25140 33 15 C 1S 0.00625 0.20704 -0.35288 0.05657 0.00130 34 1PX -0.00432 -0.07664 0.00535 0.00111 0.00114 35 1PY 0.00505 -0.21836 -0.25880 0.04126 -0.00594 36 1PZ -0.00187 -0.14114 0.01341 0.00082 -0.00268 37 16 H 1S 0.00837 0.07407 -0.27248 0.03989 -0.00099 38 17 C 1S -0.00640 0.20704 0.35290 -0.05648 0.00125 39 1PX 0.00432 -0.07661 -0.00538 -0.00105 0.00113 40 1PY 0.00501 0.21836 -0.25878 0.04136 0.00597 41 1PZ 0.00188 -0.14116 -0.01339 -0.00084 -0.00269 42 18 H 1S -0.00843 0.07407 0.27247 -0.03991 -0.00102 43 19 O 1S -0.00946 -0.36202 0.13710 -0.02254 -0.00645 44 1PX -0.00391 0.06760 0.17781 -0.03197 0.00942 45 1PY 0.00207 -0.17294 -0.06398 0.01066 -0.00889 46 1PZ -0.00318 0.14492 0.35124 -0.05929 0.00350 47 20 O 1S 0.00951 -0.36201 -0.13713 0.02245 -0.00643 48 1PX 0.00396 0.06762 -0.17782 0.03201 0.00945 49 1PY 0.00209 0.17295 -0.06397 0.01073 0.00889 50 1PZ 0.00326 0.14491 -0.35123 0.05927 0.00356 51 21 C 1S 0.00008 0.48699 0.00001 0.00003 0.01463 52 1PX 0.00001 0.05383 0.00002 0.00002 0.01522 53 1PY -0.00580 0.00000 0.29338 -0.04966 -0.00003 54 1PZ 0.00000 0.11571 -0.00001 -0.00001 -0.00990 55 22 H 1S 0.00004 0.25439 0.00000 0.00002 0.01473 56 23 H 1S 0.00003 0.25276 0.00000 -0.00001 -0.01193 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63379 -0.62701 -0.58865 -0.57864 1 1 C 1S -0.00027 -0.01947 0.03677 -0.23649 0.00669 2 1PX -0.02442 -0.12747 0.06325 -0.08317 0.03718 3 1PY 0.02280 0.15526 -0.11170 0.11172 -0.00269 4 1PZ -0.02815 -0.22333 0.18924 -0.17441 -0.01514 5 2 C 1S -0.00343 -0.02455 0.01276 0.23949 -0.00225 6 1PX -0.01349 -0.01766 -0.00856 -0.03684 0.06613 7 1PY 0.04081 0.27825 -0.20977 -0.20337 -0.00440 8 1PZ 0.00482 -0.00318 0.02789 -0.08151 -0.02257 9 3 C 1S -0.00335 -0.02457 0.01277 -0.23949 -0.00042 10 1PX -0.01352 -0.01746 -0.00877 0.03914 0.06595 11 1PY -0.04075 -0.27824 0.20982 -0.20332 0.00595 12 1PZ 0.00471 -0.00325 0.02780 0.08053 -0.02297 13 4 C 1S -0.00038 -0.01949 0.03671 0.23654 0.00488 14 1PX -0.02441 -0.12722 0.06312 0.08419 0.03648 15 1PY -0.02288 -0.15537 0.11171 0.11178 0.00188 16 1PZ -0.02819 -0.22335 0.18930 0.17389 -0.01662 17 5 H 1S -0.02889 -0.20592 0.16169 -0.27061 0.00380 18 6 H 1S -0.02897 -0.20589 0.16170 0.27062 0.00161 19 7 C 1S 0.00690 -0.00575 0.00697 -0.18562 -0.00334 20 1PX -0.01821 0.06017 -0.08850 0.09207 0.17195 21 1PY 0.02261 0.12492 -0.09066 0.06268 -0.00415 22 1PZ 0.03370 0.16194 -0.12018 0.18574 -0.09675 23 8 H 1S -0.03154 -0.09947 0.05917 -0.17493 0.11494 24 9 H 1S 0.00684 -0.08037 0.08778 -0.17388 -0.10524 25 10 C 1S 0.00691 -0.00573 0.00699 0.18559 -0.00478 26 1PX -0.01826 0.06011 -0.08849 -0.08575 0.17279 27 1PY -0.02254 -0.12483 0.09067 0.06264 0.00331 28 1PZ 0.03377 0.16198 -0.12024 -0.18891 -0.09513 29 11 H 1S -0.03161 -0.09917 0.05890 0.17847 0.11369 30 12 H 1S 0.00680 -0.08065 0.08803 0.17038 -0.10652 31 13 H 1S -0.02830 -0.19263 0.14244 -0.26277 0.00397 32 14 H 1S -0.02840 -0.19264 0.14239 0.26279 0.00199 33 15 C 1S -0.09837 0.01495 -0.00168 0.01367 0.00780 34 1PX 0.12844 0.09208 0.15811 -0.01354 -0.15681 35 1PY -0.28957 0.01422 -0.02541 0.00914 -0.20710 36 1PZ 0.23228 -0.09850 -0.07949 -0.02224 -0.25169 37 16 H 1S -0.30056 0.03204 -0.01383 0.02572 0.04007 38 17 C 1S -0.09837 0.01495 -0.00168 -0.01392 0.00792 39 1PX 0.12848 0.09208 0.15811 0.01298 -0.15689 40 1PY 0.28957 -0.01424 0.02538 0.00992 0.20700 41 1PZ 0.23224 -0.09850 -0.07948 0.02166 -0.25189 42 18 H 1S -0.30055 0.03204 -0.01384 -0.02578 0.04030 43 19 O 1S -0.18728 0.02838 -0.00171 -0.00626 0.15841 44 1PX -0.01272 0.22768 0.29198 0.00922 0.17735 45 1PY -0.32948 0.03222 -0.01856 -0.00893 0.01212 46 1PZ -0.04254 -0.08448 -0.13627 0.02845 0.37350 47 20 O 1S -0.18728 0.02838 -0.00171 0.00661 0.15835 48 1PX -0.01267 0.22769 0.29197 -0.00836 0.17742 49 1PY 0.32948 -0.03226 0.01851 -0.00849 -0.01204 50 1PZ -0.04255 -0.08449 -0.13628 -0.02730 0.37372 51 21 C 1S -0.11940 0.01097 -0.01615 -0.00030 -0.14556 52 1PX -0.13099 0.34067 0.41445 -0.00004 -0.14142 53 1PY -0.00001 -0.00002 -0.00003 0.02919 -0.00012 54 1PZ -0.29713 -0.13404 -0.22218 -0.00089 -0.28759 55 22 H 1S -0.17514 0.21538 0.24232 -0.00028 -0.20436 56 23 H 1S -0.18112 -0.19498 -0.27115 -0.00066 -0.19257 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S 0.01840 0.00110 -0.00630 0.03078 -0.00775 2 1PX 0.00077 0.10661 -0.09154 -0.14021 0.01619 3 1PY -0.00811 0.00309 -0.34451 0.02463 -0.02512 4 1PZ 0.01237 -0.05235 -0.19312 -0.28750 0.01112 5 2 C 1S -0.01439 -0.00096 -0.02388 0.07354 0.00372 6 1PX -0.00788 0.16320 0.17806 0.00764 0.00483 7 1PY 0.02153 0.00384 0.03148 0.46262 0.00165 8 1PZ 0.00734 -0.08011 0.37021 0.02803 -0.01029 9 3 C 1S 0.01439 0.00156 -0.02388 -0.07355 0.00366 10 1PX 0.00798 0.16306 0.17751 -0.00795 0.00478 11 1PY 0.02153 -0.00189 -0.03138 0.46261 -0.00133 12 1PZ -0.00740 -0.08039 0.37049 -0.02800 -0.01026 13 4 C 1S -0.01840 -0.00133 -0.00630 -0.03078 -0.00776 14 1PX -0.00068 0.10555 -0.09193 0.13987 0.01623 15 1PY -0.00813 -0.00413 0.34444 0.02474 0.02516 16 1PZ -0.01242 -0.05456 -0.19308 0.28762 0.01133 17 5 H 1S 0.01849 -0.00075 -0.03219 -0.20003 0.01752 18 6 H 1S -0.01850 -0.00391 -0.03220 0.20001 0.01766 19 7 C 1S 0.02127 0.00142 0.00180 0.04453 0.01083 20 1PX -0.02042 0.43512 -0.12098 0.07701 0.02906 21 1PY -0.00828 -0.00013 0.28912 0.01143 0.03217 22 1PZ -0.00442 -0.21102 -0.24769 0.16874 0.01162 23 8 H 1S 0.00161 0.26718 0.03466 -0.05400 -0.00384 24 9 H 1S 0.02544 -0.26808 0.03443 -0.04744 -0.02352 25 10 C 1S -0.02130 -0.00049 0.00181 -0.04454 0.01083 26 1PX 0.02079 0.43629 -0.12131 -0.07627 0.02884 27 1PY -0.00820 -0.00135 -0.28921 0.01138 -0.03218 28 1PZ 0.00428 -0.20851 -0.24741 -0.16914 0.01160 29 11 H 1S -0.00131 0.26549 0.03432 0.05423 -0.00385 30 12 H 1S -0.02568 -0.26969 0.03476 0.04725 -0.02341 31 13 H 1S 0.02323 0.00029 -0.04387 0.30647 0.00024 32 14 H 1S -0.02324 -0.00227 -0.04385 -0.30648 0.00004 33 15 C 1S 0.18960 -0.02357 0.00012 -0.00476 0.04135 34 1PX -0.15744 0.06000 -0.00691 -0.00049 0.05136 35 1PY 0.13197 0.08367 0.00657 -0.00153 -0.42558 36 1PZ -0.28917 0.12162 0.00609 0.00222 0.08113 37 16 H 1S 0.33100 -0.02667 0.00227 -0.00286 -0.26193 38 17 C 1S -0.18962 -0.02323 0.00009 0.00472 0.04133 39 1PX 0.15753 0.05973 -0.00691 0.00037 0.05143 40 1PY 0.13192 -0.08390 -0.00654 -0.00186 0.42558 41 1PZ 0.28924 0.12114 0.00614 -0.00218 0.08108 42 18 H 1S -0.33103 -0.02611 0.00223 0.00304 -0.26193 43 19 O 1S -0.08019 -0.07738 -0.00284 0.00350 0.13943 44 1PX 0.15082 -0.04743 -0.01265 -0.00665 0.00987 45 1PY -0.12117 -0.03901 -0.00167 0.01058 0.33765 46 1PZ 0.33399 -0.16386 0.00133 0.00074 0.00275 47 20 O 1S 0.08013 -0.07753 -0.00283 -0.00362 0.13945 48 1PX -0.15088 -0.04722 -0.01271 0.00654 0.00987 49 1PY -0.12114 0.03921 0.00165 0.01083 -0.33771 50 1PZ -0.33410 -0.16330 0.00132 -0.00075 0.00277 51 21 C 1S 0.00002 0.05001 0.00638 0.00004 -0.07234 52 1PX 0.00004 0.09660 -0.00007 -0.00004 0.16124 53 1PY 0.37239 -0.00032 0.00002 -0.00764 0.00002 54 1PZ 0.00000 0.05321 0.00425 -0.00011 0.37260 55 22 H 1S 0.00003 0.09979 0.00419 -0.00002 0.12190 56 23 H 1S 0.00002 0.02454 0.00018 -0.00005 0.13484 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 1 1 C 1S -0.00056 -0.06451 0.00074 0.00095 -0.00276 2 1PX 0.00129 0.10485 -0.00828 -0.09414 -0.02728 3 1PY -0.00005 -0.26014 0.01352 -0.00032 0.00152 4 1PZ 0.00596 0.21478 -0.02862 0.05033 0.01297 5 2 C 1S -0.00075 0.01795 0.00304 -0.00094 -0.00045 6 1PX -0.00607 -0.04486 0.02026 -0.20408 -0.06953 7 1PY -0.00628 0.03109 0.00343 -0.00583 0.00262 8 1PZ -0.00011 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34 1PX -0.00172 0.02922 -0.00219 0.00742 -0.01234 35 1PY -0.01377 0.00377 0.00788 0.00307 0.03953 36 1PZ -0.00308 0.05497 -0.00202 -0.00493 -0.01892 37 16 H 1S -0.00595 0.04512 -0.00216 -0.00482 -0.06238 38 17 C 1S -0.01407 -0.00146 0.00413 0.00285 0.04044 39 1PX 0.00174 0.02922 0.00217 0.00742 -0.01221 40 1PY -0.01374 -0.00379 0.00782 -0.00306 -0.03918 41 1PZ 0.00312 0.05497 0.00200 -0.00493 -0.01872 42 18 H 1S 0.00601 0.04512 0.00208 -0.00482 -0.06210 43 19 O 1S 0.00036 -0.03110 0.00029 -0.00150 0.00062 44 1PX -0.00008 0.03718 -0.00012 -0.06838 0.00656 45 1PY 0.00259 0.00947 -0.00155 -0.00119 -0.00797 46 1PZ -0.00072 0.06102 -0.00067 0.03707 0.01027 47 20 O 1S -0.00037 -0.03110 -0.00029 -0.00150 0.00060 48 1PX 0.00008 0.03717 0.00014 -0.06838 0.00656 49 1PY 0.00258 -0.00947 -0.00154 0.00120 0.00790 50 1PZ 0.00073 0.06101 0.00069 0.03706 0.01029 51 21 C 1S -0.00003 -0.50586 -0.00005 -0.04341 -0.01080 52 1PX 0.00000 -0.21409 -0.00004 0.59384 -0.00434 53 1PY 0.00227 0.00000 -0.00057 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0.00183 0.03072 0.03423 36 1PZ 0.26469 0.14153 0.00031 -0.01552 -0.02486 37 16 H 1S 0.47482 0.50918 -0.00241 -0.05689 -0.05264 38 17 C 1S 0.04859 -0.30704 0.00212 0.03321 -0.00932 39 1PX -0.14107 0.07729 -0.00003 -0.00626 0.00940 40 1PY -0.41201 0.29989 -0.00190 -0.03445 0.03036 41 1PZ -0.26432 0.14216 0.00026 -0.01827 0.02287 42 18 H 1S -0.47364 0.51037 -0.00251 -0.06252 0.04554 43 19 O 1S -0.02837 -0.00146 -0.00043 0.00044 0.00220 44 1PX 0.00169 -0.04251 -0.00061 0.00564 0.00050 45 1PY 0.07063 0.05114 0.00022 -0.00506 -0.00514 46 1PZ 0.00188 -0.07930 0.00201 0.00639 0.00173 47 20 O 1S 0.02837 -0.00154 -0.00042 0.00069 -0.00215 48 1PX -0.00178 -0.04252 -0.00061 0.00566 0.00017 49 1PY 0.07051 -0.05131 -0.00021 0.00562 -0.00452 50 1PZ -0.00208 -0.07928 0.00201 0.00653 -0.00094 51 21 C 1S 0.00009 0.07478 -0.00682 0.00508 0.00026 52 1PX 0.00000 -0.00696 0.00552 -0.00813 -0.00044 53 1PY 0.05695 -0.00007 0.00000 0.00030 -0.00511 54 1PZ -0.00004 -0.03395 -0.00814 0.01830 0.00103 55 22 H 1S 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0.26916 0.07906 0.33592 18 6 H 1S 0.27163 -0.14561 -0.26928 -0.07894 -0.33608 19 7 C 1S 0.22111 0.24294 0.24932 -0.25922 0.07273 20 1PX -0.07143 -0.05605 -0.07157 0.07821 0.04812 21 1PY -0.00266 -0.16072 -0.11670 -0.03977 0.04718 22 1PZ -0.04742 -0.10217 -0.11121 0.12967 0.10175 23 8 H 1S -0.15061 -0.22560 -0.22552 0.19279 0.01110 24 9 H 1S -0.21661 -0.23482 -0.24947 0.21334 0.00909 25 10 C 1S -0.22089 0.24300 -0.24921 0.25921 -0.07282 26 1PX 0.07112 -0.05593 0.07135 -0.07796 -0.04809 27 1PY -0.00262 0.16073 -0.11662 -0.03979 0.04709 28 1PZ 0.04758 -0.10234 0.11133 -0.12979 -0.10175 29 11 H 1S 0.15052 -0.22537 0.22524 -0.19280 -0.01084 30 12 H 1S 0.21630 -0.23516 0.24952 -0.21330 -0.00921 31 13 H 1S -0.17282 0.37646 -0.22321 -0.34964 0.14319 32 14 H 1S 0.17243 0.37643 0.22333 0.34964 -0.14316 33 15 C 1S 0.00370 -0.01308 0.00480 -0.00416 0.00011 34 1PX -0.00198 0.00097 -0.00091 0.00092 0.00014 35 1PY 0.00988 -0.01320 0.00847 -0.00832 -0.00043 36 1PZ -0.00753 0.00586 -0.00652 0.00748 0.00025 37 16 H 1S -0.01582 0.02493 -0.01588 0.01645 0.00039 38 17 C 1S -0.00362 -0.01306 -0.00474 0.00411 -0.00010 39 1PX 0.00198 0.00097 0.00092 -0.00093 -0.00015 40 1PY 0.00980 0.01316 0.00842 -0.00827 -0.00044 41 1PZ 0.00750 0.00582 0.00650 -0.00746 -0.00025 42 18 H 1S 0.01568 0.02485 0.01577 -0.01635 -0.00040 43 19 O 1S 0.00063 0.00009 0.00037 -0.00053 -0.00006 44 1PX 0.00023 -0.00188 -0.00054 -0.00036 -0.00029 45 1PY -0.00159 0.00132 -0.00046 0.00130 0.00030 46 1PZ 0.00054 -0.00305 0.00120 -0.00057 0.00008 47 20 O 1S -0.00064 0.00009 -0.00037 0.00053 0.00006 48 1PX -0.00023 -0.00188 0.00055 0.00036 0.00030 49 1PY -0.00158 -0.00132 -0.00045 0.00130 0.00031 50 1PZ -0.00050 -0.00305 -0.00119 0.00055 -0.00008 51 21 C 1S -0.00004 -0.00228 0.00001 0.00001 0.00001 52 1PX 0.00002 0.00287 -0.00001 -0.00001 -0.00001 53 1PY -0.00233 0.00000 -0.00044 0.00178 0.00082 54 1PZ -0.00003 -0.00618 0.00002 0.00000 0.00001 55 22 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 56 23 H 1S 0.00007 0.01002 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0.000000 0.000000 0.000000 0.000000 13 H 0.866070 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866067 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021498 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814851 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.021463 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814847 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 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 O 6.396644 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396651 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797009 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869915 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867523 Mulliken charges: 1 1 C -0.163048 2 C -0.127558 3 C -0.127560 4 C -0.163045 5 H 0.140021 6 H 0.140022 7 C -0.254888 8 H 0.133349 9 H 0.138394 10 C -0.254867 11 H 0.133366 12 H 0.138354 13 H 0.133930 14 H 0.133933 15 C -0.021498 16 H 0.185149 17 C -0.021463 18 H 0.185153 19 O -0.396644 20 O -0.396651 21 C 0.202991 22 H 0.130085 23 H 0.132477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023027 2 C 0.006375 3 C 0.006370 4 C -0.023023 7 C 0.016855 10 C 0.016852 15 C 0.163651 17 C 0.163690 19 O -0.396644 20 O -0.396651 21 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7093 Y= -0.0002 Z= -0.9651 Tot= 1.1978 N-N= 3.607319692274D+02 E-N=-6.454769729046D+02 KE=-3.713618565628D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176864 -1.008462 2 O -1.071746 -1.115338 3 O -1.066924 -0.858717 4 O -0.975834 -0.928208 5 O -0.953993 -0.994816 6 O -0.948975 -0.985812 7 O -0.881859 -0.795645 8 O -0.810620 -0.722676 9 O -0.798770 -0.821166 10 O -0.760232 -0.786402 11 O -0.656945 -0.597411 12 O -0.633785 -0.622469 13 O -0.627013 -0.593540 14 O -0.588649 -0.651772 15 O -0.578642 -0.479485 16 O -0.574407 -0.507427 17 O -0.573373 -0.582827 18 O -0.534260 -0.496548 19 O -0.510704 -0.533134 20 O -0.503299 -0.436538 21 O -0.490192 -0.324365 22 O -0.485268 -0.506574 23 O -0.462854 -0.440629 24 O -0.462759 -0.484802 25 O -0.457231 -0.317062 26 O -0.428376 -0.446914 27 O -0.417008 -0.443575 28 O -0.412677 -0.450066 29 O -0.321350 -0.379978 30 O -0.316962 -0.255736 31 V 0.022880 -0.301519 32 V 0.032190 -0.251492 33 V 0.054581 -0.180188 34 V 0.076583 -0.141257 35 V 0.082435 -0.261577 36 V 0.104518 -0.126048 37 V 0.145731 -0.211861 38 V 0.152717 -0.222088 39 V 0.157019 -0.099339 40 V 0.169963 -0.200896 41 V 0.170991 -0.218041 42 V 0.179717 -0.268847 43 V 0.182635 -0.196445 44 V 0.187451 -0.243368 45 V 0.194274 -0.268780 46 V 0.204925 -0.217733 47 V 0.206470 -0.247368 48 V 0.212130 -0.216000 49 V 0.216762 -0.259436 50 V 0.217195 -0.243612 51 V 0.221946 -0.265445 52 V 0.228780 -0.257970 53 V 0.232440 -0.255523 54 V 0.236016 -0.236384 55 V 0.242284 -0.194120 56 V 0.242383 -0.226677 Total kinetic energy from orbitals=-3.713618565628D+01 1|1| IMPERIAL COLLEGE-CHWS-269|SP|RPM6|ZDO|C9H12O2|MG5715|10-Mar-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,-1.106767,-0.730717,1.382683|C,0,-1.602049 ,-1.420931,0.3449|C,0,-1.602706,1.420987,0.344707|C,0,-1.107438,0.7311 42,1.382743|H,0,-0.684586,-1.224988,2.254798|H,0,-0.686284,1.225724,2. 255179|C,0,-2.194135,-0.771718,-0.870426|H,0,-1.650521,-1.137932,-1.76 6159|H,0,-3.237829,-1.134104,-0.986969|C,0,-2.193025,0.771335,-0.87124 6|H,0,-1.646673,1.135858,-1.766027|H,0,-3.235903,1.135051,-0.990741|H, 0,-1.603817,2.509651,0.327289|H,0,-1.60219,-2.509594,0.327403|C,0,1.46 6803,0.672715,-1.155855|H,0,1.123285,1.449595,-1.802104|C,0,1.466711,- 0.672749,-1.155794|H,0,1.123039,-1.449635,-1.801954|O,0,2.080099,1.166 862,0.005755|O,0,2.079962,-1.166872,0.005851|C,0,2.446915,0.000007,0.8 00079|H,0,3.535894,-0.000054,0.930621|H,0,1.83924,0.000083,1.715072||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0561794|RMSD=4.112e-009|Dipole =-0.2790794,-0.0000949,-0.3797074|PG=C01 [X(C9H12O2)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 12:17:05 2018.