Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9196. 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 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 2\Exo Product\Exo Product\Exo Oxone SM Opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full ---------------------------------------------------------------- 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 -2.41596 -0.73073 -0.58604 C -1.74443 -1.42052 0.34816 C -1.74428 1.42053 0.34856 C -2.41588 0.73107 -0.58584 H -2.99123 -1.22263 -1.36698 H -2.99107 1.22325 -1.36665 C 1.15287 -0.67207 -1.18688 H 0.62273 -1.44875 -1.69429 C 1.15294 0.67236 -1.18669 H 0.62288 1.44924 -1.69389 H -1.74171 2.50939 0.36885 H -1.74198 -2.50939 0.36815 C -0.9408 0.77117 1.43488 H 0.10864 1.13483 1.35145 H -1.3093 1.13774 2.41556 C -0.94085 -0.77155 1.43463 H 0.10856 -1.13525 1.35103 H -1.3093 -1.13841 2.41523 O 2.08038 1.1661 -0.25271 O 2.08026 -1.16615 -0.25302 C 2.71578 -0.00014 0.3477 H 2.4968 -0.00028 1.42271 H 3.77733 -0.00016 0.06772 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415964 -0.730729 -0.586037 2 6 0 -1.744429 -1.420523 0.348159 3 6 0 -1.744282 1.420529 0.348558 4 6 0 -2.415880 0.731067 -0.585837 5 1 0 -2.991227 -1.222630 -1.366978 6 1 0 -2.991072 1.223247 -1.366654 7 6 0 1.152866 -0.672065 -1.186877 8 1 0 0.622732 -1.448752 -1.694285 9 6 0 1.152935 0.672357 -1.186694 10 1 0 0.622881 1.449235 -1.693893 11 1 0 -1.741705 2.509391 0.368847 12 1 0 -1.741977 -2.509391 0.368149 13 6 0 -0.940803 0.771167 1.434876 14 1 0 0.108636 1.134831 1.351451 15 1 0 -1.309298 1.137738 2.415561 16 6 0 -0.940848 -0.771551 1.434634 17 1 0 0.108564 -1.135253 1.351028 18 1 0 -1.309301 -1.138408 2.415227 19 8 0 2.080383 1.166096 -0.252710 20 8 0 2.080262 -1.166152 -0.253024 21 6 0 2.715781 -0.000142 0.347704 22 1 0 2.496795 -0.000275 1.422708 23 1 0 3.777330 -0.000159 0.067715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439782 2.841052 0.000000 4 C 1.461796 2.439782 1.341453 0.000000 5 H 1.087549 2.129639 3.388838 2.181316 0.000000 6 H 2.181315 3.388838 2.129638 1.087549 2.445877 7 C 3.619530 3.363160 3.889727 3.881492 4.184383 8 H 3.313223 3.126632 4.243670 3.900440 3.635789 9 C 3.881556 3.889812 3.363127 3.619519 4.560434 10 H 3.900534 4.243777 3.126642 3.313249 4.506386 11 H 3.444533 3.929969 1.089054 2.127997 4.301439 12 H 2.127996 1.089054 3.929970 3.444532 2.495405 13 C 2.918198 2.574932 1.499112 2.502147 4.003730 14 H 3.688872 3.312141 2.126199 3.207693 4.749382 15 H 3.704790 3.317859 2.131123 3.224639 4.765273 16 C 2.502148 1.499111 2.574933 2.918199 3.500936 17 H 3.207663 2.126196 3.312100 3.688823 4.123578 18 H 3.224669 2.131125 3.317904 3.704840 4.140174 19 O 4.891440 4.656268 3.879990 4.529526 5.715666 20 O 4.529519 3.879998 4.656174 4.891370 5.192695 21 C 5.266919 4.680914 4.680862 5.266888 6.083137 22 H 5.357595 4.599972 4.599915 5.357564 6.276534 23 H 6.270408 5.708407 5.708365 6.270381 7.026104 6 7 8 9 10 6 H 0.000000 7 C 4.560345 0.000000 8 H 4.506273 1.068526 0.000000 9 C 4.184335 1.344422 2.244519 0.000000 10 H 3.635768 2.244518 2.897987 1.068526 0.000000 11 H 2.495405 4.573891 5.051136 3.764750 3.312113 12 H 4.301438 3.764836 3.312165 4.574011 5.051266 13 C 3.500936 3.652391 4.142986 3.356506 3.562875 14 H 4.123603 3.286092 4.026873 2.783276 3.104419 15 H 4.140148 4.723896 5.226232 4.388099 4.551698 16 C 4.003730 3.356465 3.562796 3.652418 4.143045 17 H 4.749322 2.783177 3.104284 3.286061 4.026865 18 H 4.765332 4.388040 4.551610 4.723908 5.226288 19 O 5.192667 2.260927 3.322697 1.405797 2.069176 20 O 5.715578 1.405798 2.069176 2.260927 3.322696 21 C 6.083081 2.291096 3.263287 2.291096 3.263287 22 H 6.276482 3.011209 3.914824 3.011208 3.914822 23 H 7.026052 2.985510 3.892885 2.985510 3.892885 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190727 3.541447 0.000000 14 H 2.505731 4.203808 1.113792 0.000000 15 H 2.501489 4.204837 1.109913 1.772816 0.000000 16 C 3.541448 2.190727 1.542718 2.177758 2.177925 17 H 4.203761 2.505755 2.177760 2.270084 2.882716 18 H 4.204888 2.501466 2.177925 2.882669 2.276146 19 O 4.098674 5.339017 3.483027 2.542065 4.313979 20 O 5.338892 4.098739 3.965986 3.428727 4.890641 21 C 5.115407 5.115501 3.891975 3.015440 4.666054 22 H 5.037254 5.037355 3.523117 2.645155 4.094774 23 H 6.070278 6.070359 4.972409 4.049135 5.716728 16 17 18 19 20 16 C 0.000000 17 H 1.113793 0.000000 18 H 1.109912 1.772814 0.000000 19 O 3.966036 3.428739 4.890663 0.000000 20 O 3.482959 2.541954 4.313870 2.332248 0.000000 21 C 3.891969 3.015413 4.666003 1.457511 1.457511 22 H 3.523123 2.645177 4.094729 2.083470 2.083470 23 H 4.972395 4.049096 5.716663 2.083855 2.083855 21 22 23 21 C 0.000000 22 H 1.097082 0.000000 23 H 1.097853 1.864343 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 -2.314020 -0.730823 -0.852044 2 6 0 -1.742773 -1.420522 0.146700 3 6 0 -1.742692 1.420530 0.146856 4 6 0 -2.313969 0.730973 -0.851968 5 1 0 -2.805363 -1.222804 -1.688285 6 1 0 -2.805263 1.223073 -1.688168 7 6 0 1.297830 -0.672149 -1.080295 8 1 0 0.823065 -1.448891 -1.639776 9 6 0 1.297868 0.672273 -1.080227 10 1 0 0.823148 1.449096 -1.639632 11 1 0 -1.742238 2.509394 0.167204 12 1 0 -1.742393 -2.509388 0.166935 13 6 0 -1.055954 0.771279 1.310557 14 1 0 -0.003520 1.134954 1.336162 15 1 0 -1.523973 1.137931 2.247804 16 6 0 -1.055961 -0.771439 1.310451 17 1 0 -0.003528 -1.135130 1.335939 18 1 0 -1.523922 -1.138215 2.247677 19 8 0 2.123665 1.166112 -0.055314 20 8 0 2.123598 -1.166136 -0.055428 21 6 0 2.693519 -0.000061 0.607743 22 1 0 2.364448 -0.000103 1.654309 23 1 0 3.778346 -0.000084 0.439126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406660 0.7571926 0.7189698 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.372863319225 -1.381055704677 -1.610129029728 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 -3.293363052176 -2.684397664002 0.277223631797 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 -3.293210764178 2.684412595233 0.277517181603 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 -4.372768205259 1.381338422562 -1.609986308886 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 -5.301367873027 -2.310764634415 -3.190396043555 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 -5.301179485180 2.311273090991 -3.190174415324 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 2.452542979913 -1.270177342888 -2.041461225891 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 1.555368029423 -2.738006292026 -3.098726627874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 2.452615124405 1.270412066778 -2.041333348239 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 H10 Shell 10 S 6 bf 28 - 28 1.555524524371 2.738395523032 -3.098455566453 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 -3.292352899807 4.742067062351 0.315970010326 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 -3.292646416899 -4.742056525805 0.315461899090 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 C13 Shell 13 SP 6 bf 31 - 34 -1.995464670654 1.457506080983 2.476594077188 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 H14 Shell 14 S 6 bf 35 - 35 -0.006651958260 2.144752850540 2.524980864953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -2.879891086499 2.150377357882 4.247733623052 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.995476957166 -1.457808469498 2.476393860481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.006667823003 -2.145084264002 2.524559372643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -2.879794569200 -2.150915259133 4.247493943570 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 4.013146053596 2.203631943586 -0.104528976345 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 4.013017776880 -2.203678089121 -0.104744562832 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 5.090013890303 -0.000116043174 1.148468076963 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 4.468159966633 -0.000193984646 3.126191575384 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 7.140038791860 -0.000159408389 0.829828185880 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 361.7891108436 Hartrees. Integral buffers will 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) = -0.585502205053E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9984 ********************************************************************** 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 -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 1 1 C 1S 0.00835 -0.00337 0.35556 -0.00855 0.40535 2 1PX 0.00340 -0.00138 0.06067 0.00221 -0.01029 3 1PY 0.00099 0.00203 0.04485 -0.00113 0.07202 4 1PZ 0.00352 -0.00130 0.10400 -0.00592 -0.01730 5 2 C 1S 0.01342 -0.00796 0.36771 -0.01289 0.06416 6 1PX 0.00408 -0.00215 -0.00235 0.00337 -0.11633 7 1PY 0.00449 -0.00010 0.11758 -0.00430 0.03050 8 1PZ 0.00191 -0.00046 -0.00798 -0.00604 -0.20005 9 3 C 1S 0.01342 0.00702 0.36773 -0.01289 0.06418 10 1PX 0.00408 0.00216 -0.00236 0.00337 -0.11633 11 1PY -0.00449 0.00020 -0.11758 0.00430 -0.03047 12 1PZ 0.00191 0.00048 -0.00799 -0.00604 -0.20005 13 4 C 1S 0.00835 0.00245 0.35557 -0.00855 0.40536 14 1PX 0.00340 0.00122 0.06067 0.00221 -0.01029 15 1PY -0.00099 0.00214 -0.04486 0.00113 -0.07201 16 1PZ 0.00352 0.00103 0.10400 -0.00592 -0.01731 17 5 H 1S 0.00203 -0.00129 0.10757 -0.00174 0.17954 18 6 H 1S 0.00203 0.00101 0.10758 -0.00174 0.17954 19 7 C 1S 0.29910 -0.15412 0.01046 0.46531 -0.00894 20 1PX 0.11358 -0.09075 -0.02006 -0.03773 0.01112 21 1PY 0.07633 0.11712 0.00263 0.12856 -0.00597 22 1PZ 0.14119 -0.11273 -0.00538 -0.04650 -0.00081 23 8 H 1S 0.06380 -0.06227 0.01278 0.18853 -0.00306 24 9 C 1S 0.29910 0.15409 0.01085 0.46531 -0.00894 25 1PX 0.11357 0.09081 -0.01983 -0.03774 0.01112 26 1PY -0.07635 0.11711 -0.00232 -0.12856 0.00597 27 1PZ 0.14118 0.11275 -0.00509 -0.04651 -0.00081 28 10 H 1S 0.06380 0.06224 0.01294 0.18854 -0.00306 29 11 H 1S 0.00463 0.00359 0.11779 -0.00341 0.01212 30 12 H 1S 0.00463 -0.00389 0.11778 -0.00341 0.01211 31 13 C 1S 0.02420 0.00683 0.36370 -0.02442 -0.39665 32 1PX 0.00621 0.00235 -0.04162 0.00420 -0.03853 33 1PY -0.00329 0.00428 -0.05160 0.00406 0.07256 34 1PZ -0.00375 -0.00157 -0.07209 -0.00316 -0.06505 35 14 H 1S 0.02261 0.01007 0.13797 -0.00805 -0.18559 36 15 H 1S 0.00798 0.00258 0.13819 -0.01241 -0.18732 37 16 C 1S 0.02420 -0.00777 0.36368 -0.02442 -0.39666 38 1PX 0.00621 -0.00225 -0.04163 0.00420 -0.03853 39 1PY 0.00329 0.00415 0.05162 -0.00406 -0.07255 40 1PZ -0.00375 0.00176 -0.07207 -0.00316 -0.06506 41 17 H 1S 0.02261 -0.01043 0.13794 -0.00805 -0.18559 42 18 H 1S 0.00798 -0.00293 0.13818 -0.01241 -0.18733 43 19 O 1S 0.47964 0.62806 -0.03346 -0.14056 0.02566 44 1PX -0.04119 -0.03951 -0.00889 -0.17220 0.01009 45 1PY -0.21731 -0.09051 0.01176 0.05822 -0.00298 46 1PZ -0.05406 -0.05198 0.00120 -0.20946 -0.00570 47 20 O 1S 0.47964 -0.62798 -0.03508 -0.14056 0.02567 48 1PX -0.04117 0.03952 -0.00879 -0.17220 0.01009 49 1PY 0.21731 -0.09048 -0.01200 -0.05819 0.00298 50 1PZ -0.05404 0.05196 0.00133 -0.20947 -0.00570 51 21 C 1S 0.33042 0.00003 -0.02301 -0.42724 0.00295 52 1PX -0.12759 0.00001 0.00175 -0.01766 0.00433 53 1PY 0.00001 0.24724 0.00032 0.00000 0.00000 54 1PZ -0.14976 -0.00001 0.01334 -0.02679 -0.01505 55 22 H 1S 0.10205 0.00000 -0.00078 -0.19753 -0.01229 56 23 H 1S 0.10192 0.00001 -0.01005 -0.19306 0.00429 6 7 8 9 10 O O O O O Eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 1 1 C 1S 0.26655 0.00600 -0.03306 0.28311 -0.21070 2 1PX 0.05483 0.00098 0.00133 -0.00247 0.11719 3 1PY -0.18186 0.00275 0.02120 -0.17946 -0.24173 4 1PZ 0.09482 -0.00585 -0.00504 -0.00433 0.20510 5 2 C 1S 0.46965 -0.00907 -0.01861 0.02480 0.36061 6 1PX -0.01395 -0.00008 0.02041 -0.15988 0.00704 7 1PY 0.00191 -0.00063 -0.00197 0.01562 -0.14669 8 1PZ -0.02748 -0.00882 0.02038 -0.27689 0.01335 9 3 C 1S -0.46964 -0.00907 0.01861 -0.02480 0.36062 10 1PX 0.01395 -0.00008 -0.02041 0.15987 0.00705 11 1PY 0.00190 0.00063 -0.00196 0.01558 0.14668 12 1PZ 0.02747 -0.00882 -0.02039 0.27690 0.01337 13 4 C 1S -0.26653 0.00600 0.03306 -0.28311 -0.21070 14 1PX -0.05484 0.00098 -0.00133 0.00246 0.11721 15 1PY -0.18185 -0.00275 0.02120 -0.17946 0.24171 16 1PZ -0.09484 -0.00585 0.00504 0.00431 0.20512 17 5 H 1S 0.11431 0.00437 -0.01824 0.17633 -0.15811 18 6 H 1S -0.11430 0.00437 0.01824 -0.17633 -0.15811 19 7 C 1S 0.01001 0.21572 0.35510 0.03110 0.00144 20 1PX -0.00759 -0.09865 -0.00702 0.00344 0.00131 21 1PY -0.00788 0.21919 -0.26059 -0.02271 -0.00228 22 1PZ -0.00186 -0.12550 -0.00592 -0.00337 -0.00722 23 8 H 1S 0.01347 0.07720 0.26959 0.02423 0.00524 24 9 C 1S -0.01001 0.21572 -0.35510 -0.03110 0.00143 25 1PX 0.00760 -0.09866 0.00700 -0.00344 0.00131 26 1PY -0.00788 -0.21917 -0.26059 -0.02271 0.00228 27 1PZ 0.00186 -0.12552 0.00590 0.00336 -0.00722 28 10 H 1S -0.01347 0.07720 -0.26959 -0.02423 0.00524 29 11 H 1S -0.21525 -0.00386 0.00616 0.00261 0.25234 30 12 H 1S 0.21525 -0.00386 -0.00616 -0.00261 0.25234 31 13 C 1S -0.23118 -0.01864 -0.02207 0.35683 -0.14488 32 1PX 0.04255 0.00805 -0.00811 0.01540 -0.09677 33 1PY -0.13961 0.00223 -0.01187 0.19642 0.16511 34 1PZ 0.07283 -0.00187 -0.00217 0.02831 -0.16290 35 14 H 1S -0.10485 0.00066 -0.01960 0.20125 -0.08944 36 15 H 1S -0.10529 -0.01069 -0.01115 0.20537 -0.09050 37 16 C 1S 0.23116 -0.01864 0.02207 -0.35683 -0.14488 38 1PX -0.04255 0.00805 0.00811 -0.01540 -0.09678 39 1PY -0.13960 -0.00223 -0.01187 0.19643 -0.16509 40 1PZ -0.07285 -0.00187 0.00217 -0.02828 -0.16292 41 17 H 1S 0.10484 0.00066 0.01960 -0.20125 -0.08944 42 18 H 1S 0.10529 -0.01069 0.01115 -0.20537 -0.09050 43 19 O 1S 0.01696 -0.36626 0.13417 0.00446 0.00192 44 1PX 0.00840 0.09960 0.25628 0.01463 0.01229 45 1PY -0.00382 -0.17185 -0.06513 -0.00423 -0.00203 46 1PZ 0.00326 0.11644 0.31013 0.03388 -0.00382 47 20 O 1S -0.01695 -0.36627 -0.13416 -0.00445 0.00192 48 1PX -0.00840 0.09961 -0.25629 -0.01463 0.01229 49 1PY -0.00382 0.17183 -0.06509 -0.00423 0.00203 50 1PZ -0.00326 0.11645 -0.31013 -0.03389 -0.00382 51 21 C 1S 0.00000 0.47910 0.00000 0.00000 0.00973 52 1PX 0.00000 0.08352 0.00001 0.00000 0.01338 53 1PY 0.01070 -0.00001 0.29933 0.02505 0.00000 54 1PZ 0.00000 0.09809 0.00001 0.00000 -0.01028 55 22 H 1S 0.00000 0.25176 0.00000 0.00000 -0.00743 56 23 H 1S 0.00000 0.25001 0.00000 0.00000 0.01285 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 1 1 C 1S -0.00049 -0.01384 -0.03427 0.23565 -0.00170 2 1PX -0.00291 0.04101 0.16713 -0.09654 -0.01530 3 1PY 0.01000 0.07922 0.17555 -0.11087 -0.00408 4 1PZ 0.02731 0.10728 0.26239 -0.16901 -0.00661 5 2 C 1S 0.00594 -0.01398 -0.02295 -0.23799 -0.00110 6 1PX -0.01548 -0.01700 0.02410 -0.03804 -0.01707 7 1PY 0.02272 0.13761 0.32149 0.20809 -0.00894 8 1PZ 0.01281 0.03378 -0.00229 -0.07161 0.01563 9 3 C 1S 0.00594 -0.01399 -0.02294 0.23799 -0.00106 10 1PX -0.01549 -0.01701 0.02408 0.03809 -0.01707 11 1PY -0.02273 -0.13762 -0.32149 0.20808 0.00897 12 1PZ 0.01280 0.03376 -0.00232 0.07161 0.01564 13 4 C 1S -0.00049 -0.01383 -0.03428 -0.23565 -0.00173 14 1PX -0.00291 0.04100 0.16712 0.09654 -0.01529 15 1PY -0.01000 -0.07923 -0.17559 -0.11090 0.00407 16 1PZ 0.02731 0.10727 0.26237 0.16898 -0.00658 17 5 H 1S -0.01604 -0.09466 -0.24857 0.27134 0.00894 18 6 H 1S -0.01604 -0.09465 -0.24857 -0.27134 0.00890 19 7 C 1S -0.10247 0.01326 0.00312 -0.00041 0.02213 20 1PX 0.18010 0.13514 -0.07697 -0.00463 -0.19980 21 1PY 0.28380 -0.03118 0.00382 0.00051 0.21391 22 1PZ 0.19037 -0.14281 0.03924 0.00429 -0.26079 23 8 H 1S -0.29581 0.02916 0.00707 -0.00108 0.05599 24 9 C 1S -0.10247 0.01326 0.00312 0.00040 0.02213 25 1PX 0.18009 0.13515 -0.07697 0.00466 -0.19982 26 1PY -0.28383 0.03119 -0.00382 0.00053 -0.21386 27 1PZ 0.19034 -0.14281 0.03924 -0.00425 -0.26082 28 10 H 1S -0.29581 0.02916 0.00707 0.00107 0.05600 29 11 H 1S -0.01256 -0.09529 -0.22090 0.26603 0.00595 30 12 H 1S -0.01256 -0.09528 -0.22090 -0.26603 0.00591 31 13 C 1S 0.00599 0.02210 -0.02241 -0.19195 0.00559 32 1PX -0.03512 -0.12735 -0.05428 -0.10261 -0.06490 33 1PY -0.01263 -0.07290 -0.13141 -0.06664 -0.00054 34 1PZ -0.00115 -0.02799 -0.20328 -0.17373 0.04133 35 14 H 1S -0.02787 -0.10634 -0.06847 -0.17268 -0.04359 36 15 H 1S 0.00882 0.01312 -0.13991 -0.17640 0.04554 37 16 C 1S 0.00599 0.02210 -0.02241 0.19195 0.00562 38 1PX -0.03512 -0.12736 -0.05427 0.10271 -0.06489 39 1PY 0.01263 0.07290 0.13144 -0.06667 0.00052 40 1PZ -0.00115 -0.02798 -0.20326 0.17366 0.04136 41 17 H 1S -0.02787 -0.10634 -0.06846 0.17274 -0.04357 42 18 H 1S 0.00882 0.01311 -0.13992 0.17635 0.04557 43 19 O 1S -0.18734 0.01991 0.01357 0.00275 0.17365 44 1PX 0.00007 0.28129 -0.10445 0.01486 0.27883 45 1PY -0.33582 0.03894 0.00839 -0.00056 0.02774 46 1PZ -0.05024 -0.23106 0.10844 -0.01338 0.34477 47 20 O 1S -0.18734 0.01991 0.01357 -0.00278 0.17365 48 1PX 0.00009 0.28129 -0.10445 -0.01488 0.27882 49 1PY 0.33582 -0.03894 -0.00840 -0.00055 -0.02779 50 1PZ -0.05020 -0.23106 0.10844 0.01332 0.34476 51 21 C 1S -0.11673 0.01876 -0.00105 0.00001 -0.14580 52 1PX -0.18227 0.43448 -0.16936 0.00003 -0.22011 53 1PY 0.00002 0.00000 0.00000 -0.00109 0.00002 54 1PZ -0.28510 -0.31598 0.14343 -0.00001 -0.23736 55 22 H 1S -0.20862 -0.27315 0.11930 -0.00001 -0.19732 56 23 H 1S -0.15521 0.31806 -0.12384 0.00003 -0.20834 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 1 1 C 1S 0.00344 -0.00082 0.00518 0.02932 -0.00164 2 1PX -0.00636 0.10521 -0.10471 0.16474 0.01218 3 1PY -0.00179 -0.00598 0.34871 0.02493 0.00018 4 1PZ 0.00697 -0.08496 -0.18137 0.27999 -0.00443 5 2 C 1S 0.00621 -0.00052 0.02683 0.07510 -0.00438 6 1PX -0.01314 0.17574 0.20319 -0.00961 0.00576 7 1PY 0.00349 -0.01191 -0.03273 0.45991 0.00297 8 1PZ 0.00819 -0.09079 0.35641 -0.03194 -0.00626 9 3 C 1S -0.00621 -0.00057 0.02683 -0.07510 -0.00438 10 1PX 0.01313 0.17574 0.20318 0.00963 0.00576 11 1PY 0.00349 0.01187 0.03268 0.45991 -0.00300 12 1PZ -0.00819 -0.09079 0.35642 0.03199 -0.00626 13 4 C 1S -0.00344 -0.00077 0.00518 -0.02932 -0.00163 14 1PX 0.00636 0.10518 -0.10474 -0.16473 0.01219 15 1PY -0.00179 0.00600 -0.34868 0.02497 -0.00018 16 1PZ -0.00696 -0.08500 -0.18141 -0.27999 -0.00441 17 5 H 1S 0.00006 0.01378 0.02853 -0.20443 -0.00201 18 6 H 1S -0.00006 0.01385 0.02853 0.20443 -0.00202 19 7 C 1S -0.19625 -0.01781 0.00014 0.00393 -0.03874 20 1PX 0.20513 -0.02410 -0.00532 0.00272 -0.06941 21 1PY 0.13675 0.02661 -0.00476 -0.00098 -0.43485 22 1PZ 0.25399 -0.02407 0.00639 -0.00163 -0.07010 23 8 H 1S -0.33251 -0.00174 0.00160 0.00065 0.26610 24 9 C 1S 0.19625 -0.01780 0.00014 -0.00393 -0.03874 25 1PX -0.20512 -0.02411 -0.00532 -0.00272 -0.06938 26 1PY 0.13679 -0.02660 0.00476 -0.00095 0.43487 27 1PZ -0.25396 -0.02408 0.00639 0.00162 -0.07006 28 10 H 1S 0.33251 -0.00172 0.00160 -0.00063 0.26610 29 11 H 1S 0.00043 0.00667 0.04749 0.30448 -0.00348 30 12 H 1S -0.00043 0.00672 0.04749 -0.30448 -0.00346 31 13 C 1S -0.00367 0.00888 -0.00556 -0.04248 0.00025 32 1PX 0.01239 0.43091 -0.14637 0.08616 -0.01618 33 1PY -0.00195 -0.00146 0.28647 0.01229 -0.00543 34 1PZ -0.00398 -0.25758 -0.23435 0.15957 0.01160 35 14 H 1S 0.00854 0.27343 -0.03876 0.04500 -0.01230 36 15 H 1S -0.00796 -0.27409 -0.03364 0.05466 0.01121 37 16 C 1S 0.00367 0.00885 -0.00556 0.04248 0.00024 38 1PX -0.01240 0.43087 -0.14637 -0.08618 -0.01617 39 1PY -0.00195 0.00151 -0.28643 0.01232 0.00543 40 1PZ 0.00399 -0.25763 -0.23439 -0.15955 0.01161 41 17 H 1S -0.00855 0.27340 -0.03875 -0.04501 -0.01229 42 18 H 1S 0.00797 -0.27412 -0.03365 -0.05466 0.01121 43 19 O 1S -0.08613 0.01055 -0.00202 0.00313 -0.13874 44 1PX 0.23448 0.09641 -0.00945 -0.01043 -0.00991 45 1PY -0.12814 -0.01234 -0.00349 0.01050 -0.33299 46 1PZ 0.27540 0.00455 0.00360 0.00934 -0.00912 47 20 O 1S 0.08613 0.01055 -0.00202 -0.00313 -0.13874 48 1PX -0.23450 0.09639 -0.00946 0.01043 -0.00989 49 1PY -0.12810 0.01233 0.00349 0.01053 0.33299 50 1PZ -0.27543 0.00455 0.00360 -0.00934 -0.00910 51 21 C 1S 0.00000 -0.03482 0.00483 0.00000 0.07684 52 1PX 0.00001 0.07706 -0.00550 -0.00001 -0.25774 53 1PY 0.37482 0.00001 0.00000 -0.00566 0.00002 54 1PZ 0.00003 -0.16733 0.00620 -0.00001 -0.30338 55 22 H 1S 0.00001 -0.13724 0.00428 0.00000 -0.12652 56 23 H 1S 0.00000 0.05327 -0.00212 -0.00001 -0.12138 21 22 23 24 25 O O O O O Eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 1 1 C 1S 0.00064 -0.06575 0.00541 0.00560 0.00516 2 1PX -0.00816 -0.12637 -0.06519 0.00390 0.06568 3 1PY -0.00097 -0.26789 -0.00125 0.02493 -0.00054 4 1PZ -0.00296 -0.19967 0.01573 0.01303 -0.08326 5 2 C 1S -0.00005 0.01880 -0.00172 0.00347 -0.00166 6 1PX -0.00781 0.04840 -0.11114 0.00365 0.19653 7 1PY -0.00706 0.04538 0.00741 -0.00789 0.00051 8 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261016 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851397 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862476 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.261019 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851393 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862477 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.402993 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402994 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870987 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868004 Mulliken charges: 1 1 C -0.177685 2 C -0.120623 3 C -0.120624 4 C -0.177684 5 H 0.140184 6 H 0.140183 7 C -0.017777 8 H 0.191559 9 C -0.017777 10 H 0.191558 11 H 0.132651 12 H 0.132651 13 C -0.261016 14 H 0.148603 15 H 0.137524 16 C -0.261019 17 H 0.148607 18 H 0.137523 19 O -0.402993 20 O -0.402994 21 C 0.198142 22 H 0.129013 23 H 0.131996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037501 2 C 0.012028 3 C 0.012028 4 C -0.037501 7 C 0.173781 9 C 0.173781 13 C 0.025111 16 C 0.025111 19 O -0.402993 20 O -0.402994 21 C 0.459150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2391 Y= 0.0000 Z= 0.3944 Tot= 0.4612 N-N= 3.617891108436D+02 E-N=-6.474863403636D+02 KE=-3.714476117424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181810 -1.009054 2 O -1.071363 -0.858129 3 O -1.071137 -1.114487 4 O -0.979094 -0.925787 5 O -0.952699 -0.998356 6 O -0.949683 -0.984774 7 O -0.886481 -0.795769 8 O -0.813322 -0.718471 9 O -0.797136 -0.824492 10 O -0.760617 -0.785300 11 O -0.659851 -0.595855 12 O -0.639945 -0.585718 13 O -0.630511 -0.636383 14 O -0.588084 -0.652112 15 O -0.583026 -0.459976 16 O -0.577081 -0.509532 17 O -0.567026 -0.600575 18 O -0.534150 -0.496594 19 O -0.511673 -0.531435 20 O -0.507444 -0.438662 21 O -0.495153 -0.324223 22 O -0.483286 -0.508371 23 O -0.470433 -0.379393 24 O -0.466817 -0.436560 25 O -0.451550 -0.428856 26 O -0.427178 -0.445186 27 O -0.416831 -0.443097 28 O -0.414498 -0.447731 29 O -0.322165 -0.378875 30 O -0.322067 -0.258628 31 V 0.021109 -0.299154 32 V 0.029793 -0.254010 33 V 0.048934 -0.179868 34 V 0.070660 -0.142410 35 V 0.079815 -0.258060 36 V 0.099431 -0.125476 37 V 0.148259 -0.216102 38 V 0.151852 -0.098805 39 V 0.154064 -0.223901 40 V 0.168930 -0.200639 41 V 0.171700 -0.217101 42 V 0.172950 -0.268138 43 V 0.179982 -0.240941 44 V 0.182762 -0.195034 45 V 0.200152 -0.274937 46 V 0.204476 -0.224117 47 V 0.206037 -0.250964 48 V 0.210519 -0.214740 49 V 0.216809 -0.251406 50 V 0.220903 -0.256697 51 V 0.222264 -0.250881 52 V 0.229731 -0.263691 53 V 0.232583 -0.243019 54 V 0.238070 -0.260327 55 V 0.240838 -0.189516 56 V 0.242254 -0.228702 Total kinetic energy from orbitals=-3.714476117424D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|SP|RPM6|ZDO|C9H12O2|BHTTH|24-Mar -2018|0||# pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull||Title Card Required||0,1|C,0,-2.415964,-0.730729,-0.586037|C,0,-1 .744429,-1.420523,0.348159|C,0,-1.744282,1.420529,0.348558|C,0,-2.4158 8,0.731067,-0.585837|H,0,-2.991227,-1.22263,-1.366978|H,0,-2.991072,1. 223247,-1.366654|C,0,1.152866,-0.672065,-1.186877|H,0,0.622732,-1.4487 52,-1.694285|C,0,1.152935,0.672357,-1.186694|H,0,0.622881,1.449235,-1. 693893|H,0,-1.741705,2.509391,0.368847|H,0,-1.741977,-2.509391,0.36814 9|C,0,-0.940803,0.771167,1.434876|H,0,0.108636,1.134831,1.351451|H,0,- 1.309298,1.137738,2.415561|C,0,-0.940848,-0.771551,1.434634|H,0,0.1085 64,-1.135253,1.351028|H,0,-1.309301,-1.138408,2.415227|O,0,2.080383,1. 166096,-0.25271|O,0,2.080262,-1.166152,-0.253024|C,0,2.715781,-0.00014 2,0.347704|H,0,2.496795,-0.000275,1.422708|H,0,3.77733,-0.000159,0.067 715||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0585502|RMSD=9.541e-009| Dipole=0.1096274,-0.000027,0.1446121|PG=C01 [X(C9H12O2)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 15:08:04 2018.