Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12292. 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 20-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_e nergy_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity gfprint integral=grid=ultrafine 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 -0.78704 0.18519 0. C 0.43618 -0.33827 0.80245 C 0.43647 2.2665 0.8012 C -0.7869 1.74254 -0.00069 H -0.84059 -0.26737 -1.00866 H -0.84046 2.19421 -1.00975 H 0.46196 3.37327 0.78917 H 0.46142 -1.44506 0.7915 C 0.35921 1.73689 2.2566 H 1.21472 2.12434 2.83615 H -0.55242 2.13175 2.73993 C 0.35902 0.19276 2.25734 H 1.21441 -0.19434 2.83728 H -0.55273 -0.2014 2.74104 O -2.03463 2.12256 0.61834 O -2.0349 -0.19406 0.61924 C -2.65039 0.96455 1.20928 H -3.70728 0.96455 0.90613 H -2.46842 0.96495 2.29318 C 1.6547 1.63468 0.15288 H 2.42901 2.27172 -0.24346 C 1.65456 0.29265 0.15354 H 2.42873 -0.34494 -0.24218 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787037 0.185185 0.000000 2 6 0 0.436184 -0.338267 0.802452 3 6 0 0.436474 2.266495 0.801197 4 6 0 -0.786899 1.742540 -0.000692 5 1 0 -0.840590 -0.267373 -1.008662 6 1 0 -0.840461 2.194209 -1.009751 7 1 0 0.461964 3.373269 0.789170 8 1 0 0.461422 -1.445058 0.791502 9 6 0 0.359212 1.736894 2.256599 10 1 0 1.214718 2.124342 2.836148 11 1 0 -0.552423 2.131754 2.739934 12 6 0 0.359016 0.192763 2.257339 13 1 0 1.214410 -0.194344 2.837282 14 1 0 -0.552728 -0.201401 2.741036 15 8 0 -2.034631 2.122559 0.618341 16 8 0 -2.034895 -0.194060 0.619242 17 6 0 -2.650388 0.964548 1.209281 18 1 0 -3.707280 0.964547 0.906129 19 1 0 -2.468422 0.964954 2.293183 20 6 0 1.654701 1.634682 0.152884 21 1 0 2.429008 2.271718 -0.243461 22 6 0 1.654559 0.292645 0.153542 23 1 0 2.428729 -0.344945 -0.242177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553770 0.000000 3 C 2.543766 2.604762 0.000000 4 C 1.557355 2.543763 1.553768 0.000000 5 H 1.106831 2.217050 3.365556 2.249141 0.000000 6 H 2.249140 3.365611 2.217052 1.106831 2.461582 7 H 3.513783 3.711649 1.107133 2.200640 4.264167 8 H 2.200640 1.107133 3.711650 3.513781 2.514511 9 C 2.968826 2.535106 1.550691 2.531593 4.014790 10 H 3.976316 3.287321 2.183322 3.492836 4.972641 11 H 3.369186 3.291228 2.180544 2.778038 4.459913 12 C 2.531615 1.550691 2.535096 2.968777 3.509636 13 H 3.492850 2.183319 3.287333 3.976286 4.361152 14 H 2.778062 2.180547 3.291201 3.369097 3.761310 15 O 2.385845 3.492061 2.482038 1.443763 3.128042 16 O 1.443758 2.482054 3.492149 2.385840 2.020349 17 C 2.354112 3.374872 3.374954 2.354124 3.116451 18 H 3.155360 4.344694 4.344741 3.155348 3.660869 19 H 2.948522 3.515309 3.515459 2.948563 3.882093 20 C 2.843677 2.408163 1.517753 2.448802 3.345666 21 H 3.841333 3.446346 2.249784 3.268184 4.209844 22 C 2.448778 1.517752 2.408168 2.843713 2.808933 23 H 3.268155 2.249784 3.446350 3.841376 3.358863 6 7 8 9 10 6 H 0.000000 7 H 2.514480 0.000000 8 H 4.264232 4.818328 0.000000 9 C 3.509615 2.200370 3.504536 0.000000 10 H 4.361144 2.513280 4.181943 1.103578 0.000000 11 H 3.761250 2.525039 4.197363 1.104810 1.769774 12 C 4.014774 3.504531 2.200369 1.544131 2.190489 13 H 4.972660 4.181961 2.513263 2.190488 2.318686 14 H 4.459836 4.197338 2.525048 2.196202 2.922669 15 O 2.020361 2.797578 4.357540 2.926279 3.934074 16 O 3.127958 4.357639 2.797547 3.484432 4.566141 17 C 3.116409 3.957924 3.957790 3.278885 4.350961 18 H 3.660781 4.816453 4.816369 4.353923 5.412593 19 H 3.882100 4.080343 4.080097 2.931338 3.899296 20 C 2.809025 2.202309 3.364007 2.472722 2.762835 21 H 3.358963 2.479718 4.330931 3.289436 3.313640 22 C 3.345792 3.364008 2.202313 2.861228 3.277949 23 H 4.209997 4.330930 2.479725 3.854975 4.128836 11 12 13 14 15 11 H 0.000000 12 C 2.196202 0.000000 13 H 2.922654 1.103578 0.000000 14 H 2.333155 1.104810 1.769771 0.000000 15 O 2.588085 3.484246 4.565962 3.478888 0.000000 16 O 3.479148 2.926398 3.934169 2.588220 2.316619 17 C 2.847231 3.278809 4.350871 2.847084 1.438526 18 H 3.831232 4.353870 5.412524 3.831125 2.054646 19 H 2.287370 2.931206 3.899137 2.287103 2.081663 20 C 3.436758 2.861234 3.277985 3.865550 3.750446 21 H 4.220091 3.854987 4.128885 4.890224 4.548519 22 C 3.865555 2.472725 2.762852 3.436760 4.144243 23 H 4.890224 3.289441 3.313656 4.220101 5.172103 16 17 18 19 20 16 O 0.000000 17 C 1.438524 0.000000 18 H 2.054640 1.099510 0.000000 19 H 2.081667 1.099070 1.859755 0.000000 20 C 4.144262 4.483174 5.455942 4.693566 0.000000 21 H 5.172112 5.442372 6.378423 5.668070 1.078172 22 C 3.750444 4.483147 5.455929 4.693510 1.342037 23 H 4.548489 5.442328 6.378400 5.667978 2.161970 21 22 23 21 H 0.000000 22 C 2.161970 0.000000 23 H 2.616663 1.078171 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 0.417802 0.778736 -0.849526 2 6 0 -0.793545 1.302392 -0.029390 3 6 0 -0.793637 -1.302370 -0.029672 4 6 0 0.417783 -0.778619 -0.849636 5 1 0 0.456498 1.230922 -1.859033 6 1 0 0.456558 -1.230660 -1.859205 7 1 0 -0.819209 -2.409150 -0.040912 8 1 0 -0.819034 2.409177 -0.040380 9 6 0 -0.695053 -0.772220 1.424241 10 1 0 -1.541923 -1.159519 2.016436 11 1 0 0.223615 -1.166829 1.894282 12 6 0 -0.694974 0.771911 1.424404 13 1 0 -1.541791 1.159168 2.016703 14 1 0 0.223742 1.166326 1.894512 15 8 0 1.674504 -1.158310 -0.248854 16 8 0 1.674588 1.158309 -0.248818 17 6 0 2.298777 -0.000031 0.332549 18 1 0 3.351103 -0.000061 0.013907 19 1 0 2.132749 -0.000047 1.419006 20 6 0 -2.021307 -0.670894 -0.660259 21 1 0 -2.801298 -1.308137 -1.044952 22 6 0 -2.021267 0.671144 -0.660102 23 1 0 -2.801218 1.308526 -1.044645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952564 1.1843037 1.0814008 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.789531262854 1.471597951051 -1.605370695267 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 -1.499583617517 2.461164729455 -0.055538970643 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 -1.499756965255 -2.461122661789 -0.056072268047 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 0.789496105079 -1.471376785042 -1.605580277612 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 0.862655905529 2.326105533967 -3.513064158056 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 0.862768871391 -2.325610748566 -3.513388855781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.548080704779 -4.552634480912 -0.077312539270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.547749258743 4.552685030183 -0.076306384987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.313459574963 -1.459284779909 2.691425742016 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 25 - 25 -2.913811889999 -2.191172510718 3.810511899448 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 26 - 26 0.422571362920 -2.204987456368 3.579674333610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.313311414040 1.458700261964 2.691733702393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.913562920546 2.190509543930 3.811017050972 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 0.422811501305 2.204037020718 3.580108938328 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 O15 Shell 15 SP 6 bf 33 - 36 3.164353573739 -2.188889041165 -0.470265586690 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 O16 Shell 16 SP 6 bf 37 - 40 3.164513262579 2.188886779171 -0.470198020490 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 C17 Shell 17 SP 6 bf 41 - 44 4.344058736589 -0.000058632859 0.628425693076 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 6.332666254419 -0.000115192353 0.026280846538 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 4.030311957153 -0.000088656813 2.681533046733 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 C20 Shell 20 SP 6 bf 47 - 50 -3.819716277446 -1.267805041685 -1.247707935352 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 H21 Shell 21 S 6 bf 51 - 51 -5.293686421405 -2.472021583934 -1.974673349386 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 C22 Shell 22 SP 6 bf 52 - 55 -3.819640659218 1.268277649080 -1.247411433726 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 H23 Shell 23 S 6 bf 56 - 56 -5.293534924290 2.472755455209 -1.974093311730 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 389.1427375833 Hartrees. Integral buffers will 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) = -0.113669730517 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.16214 -1.10539 -1.04690 -0.97049 -0.95944 Alpha occ. eigenvalues -- -0.94998 -0.85910 -0.80713 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66510 -0.64924 -0.63600 -0.61517 -0.56573 Alpha occ. eigenvalues -- -0.56264 -0.55659 -0.51807 -0.51797 -0.50276 Alpha occ. eigenvalues -- -0.49222 -0.48775 -0.47057 -0.46941 -0.43640 Alpha occ. eigenvalues -- -0.41416 -0.41370 -0.38126 -0.38056 -0.35616 Alpha virt. eigenvalues -- 0.02850 0.05987 0.08031 0.11095 0.12193 Alpha virt. eigenvalues -- 0.12544 0.13411 0.13940 0.14484 0.14686 Alpha virt. eigenvalues -- 0.15439 0.16569 0.17460 0.18625 0.19254 Alpha virt. eigenvalues -- 0.19596 0.20210 0.20284 0.20507 0.20910 Alpha virt. eigenvalues -- 0.22152 0.22237 0.22340 0.22460 0.23389 Alpha virt. eigenvalues -- 0.23440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16214 -1.10539 -1.04690 -0.97049 -0.95944 1 1 C 1S 0.33316 -0.05037 -0.18528 -0.33176 -0.17883 2 1PX 0.05390 0.18252 -0.11151 -0.00980 0.11419 3 1PY -0.06843 0.00094 -0.10305 0.04509 -0.10179 4 1PZ 0.08284 0.00661 -0.06887 0.06372 -0.02699 5 2 C 1S 0.22578 -0.27835 -0.10783 0.00122 -0.43371 6 1PX 0.03591 0.04867 -0.04213 -0.05445 0.00433 7 1PY -0.07642 0.08340 -0.00673 -0.00054 -0.02852 8 1PZ -0.00673 0.00101 0.00811 0.16232 0.00342 9 3 C 1S 0.22578 -0.27836 0.10782 0.00118 0.43371 10 1PX 0.03591 0.04866 0.04214 -0.05445 -0.00430 11 1PY 0.07642 -0.08340 -0.00673 0.00051 -0.02852 12 1PZ -0.00671 0.00099 -0.00810 0.16231 -0.00339 13 4 C 1S 0.33315 -0.05038 0.18528 -0.33178 0.17884 14 1PX 0.05389 0.18251 0.11151 -0.00979 -0.11419 15 1PY 0.06842 -0.00094 -0.10306 -0.04509 -0.10180 16 1PZ 0.08286 0.00661 0.06887 0.06371 0.02698 17 5 H 1S 0.10457 -0.02330 -0.07332 -0.16591 -0.08729 18 6 H 1S 0.10457 -0.02330 0.07332 -0.16592 0.08729 19 7 H 1S 0.06961 -0.08779 0.05262 0.00073 0.20925 20 8 H 1S 0.06961 -0.08778 -0.05263 0.00075 -0.20924 21 9 C 1S 0.17707 -0.22220 0.04490 0.36528 0.20635 22 1PX 0.01153 0.02556 0.00825 -0.00677 -0.00764 23 1PY 0.03033 -0.03668 -0.02673 0.07152 -0.12059 24 1PZ -0.06262 0.06955 -0.02127 0.04189 -0.07924 25 10 H 1S 0.05863 -0.08883 0.01676 0.16822 0.09721 26 11 H 1S 0.07550 -0.06734 0.02810 0.16446 0.09403 27 12 C 1S 0.17707 -0.22219 -0.04490 0.36531 -0.20625 28 1PX 0.01153 0.02556 -0.00825 -0.00677 0.00764 29 1PY -0.03032 0.03667 -0.02673 -0.07151 -0.12063 30 1PZ -0.06263 0.06955 0.02127 0.04187 0.07922 31 13 H 1S 0.05863 -0.08883 -0.01676 0.16824 -0.09717 32 14 H 1S 0.07551 -0.06733 -0.02809 0.16448 -0.09398 33 15 O 1S 0.36548 0.34062 0.60504 0.01356 -0.18614 34 1PX -0.08374 0.02138 -0.07533 0.16677 -0.08903 35 1PY 0.16394 0.13491 0.08075 0.05641 -0.04204 36 1PZ -0.00401 0.01596 -0.00667 0.13327 -0.03563 37 16 O 1S 0.36550 0.34066 -0.60501 0.01356 0.18614 38 1PX -0.08376 0.02136 0.07534 0.16677 0.08900 39 1PY -0.16393 -0.13492 0.08073 -0.05642 -0.04203 40 1PZ -0.00401 0.01596 0.00666 0.13326 0.03561 41 17 C 1S 0.26351 0.27615 0.00002 0.31936 -0.00003 42 1PX -0.13149 -0.08038 -0.00001 0.02985 0.00000 43 1PY 0.00001 0.00001 -0.25373 0.00000 0.12587 44 1PZ -0.08628 -0.08730 -0.00001 0.03518 0.00000 45 18 H 1S 0.07399 0.09738 0.00001 0.14777 -0.00001 46 19 H 1S 0.09554 0.08339 0.00000 0.16527 -0.00001 47 20 C 1S 0.15841 -0.30144 0.02460 -0.04975 0.18325 48 1PX 0.06569 -0.07880 0.01575 -0.01951 0.07481 49 1PY 0.03790 -0.07245 -0.01990 -0.01485 -0.13849 50 1PZ 0.02869 -0.04324 0.00573 0.04631 0.03713 51 21 H 1S 0.04020 -0.08880 0.01118 -0.01993 0.09235 52 22 C 1S 0.15841 -0.30144 -0.02463 -0.04974 -0.18336 53 1PX 0.06569 -0.07880 -0.01576 -0.01950 -0.07481 54 1PY -0.03791 0.07247 -0.01989 0.01485 -0.13844 55 1PZ 0.02868 -0.04322 -0.00573 0.04632 -0.03715 56 23 H 1S 0.04020 -0.08880 -0.01119 -0.01992 -0.09240 6 7 8 9 10 O O O O O Eigenvalues -- -0.94998 -0.85910 -0.80713 -0.77378 -0.76134 1 1 C 1S -0.17241 0.18975 0.32450 -0.15578 -0.07149 2 1PX -0.02807 -0.16193 0.03785 -0.10720 -0.06238 3 1PY 0.00588 -0.13158 0.16951 0.18623 -0.03726 4 1PZ -0.01845 -0.05527 -0.05068 0.14203 -0.02846 5 2 C 1S -0.02379 0.07930 -0.05852 0.34796 0.07212 6 1PX -0.14677 0.08023 0.13283 -0.00741 -0.18131 7 1PY -0.02463 -0.01649 -0.00841 0.12766 0.00443 8 1PZ -0.09325 -0.06746 -0.16716 -0.01013 -0.19232 9 3 C 1S -0.02367 0.07931 0.05851 0.34794 -0.07216 10 1PX -0.14677 0.08023 -0.13284 -0.00740 0.18131 11 1PY 0.02465 0.01650 -0.00844 -0.12765 0.00440 12 1PZ -0.09325 -0.06747 0.16715 -0.01013 0.19233 13 4 C 1S -0.17236 0.18977 -0.32449 -0.15579 0.07151 14 1PX -0.02810 -0.16192 -0.03786 -0.10721 0.06238 15 1PY -0.00591 0.13158 0.16951 -0.18625 -0.03724 16 1PZ -0.01845 -0.05527 0.05069 0.14200 0.02844 17 5 H 1S -0.06599 0.08269 0.20854 -0.10228 -0.02591 18 6 H 1S -0.06597 0.08270 -0.20853 -0.10228 0.02592 19 7 H 1S -0.02098 0.02362 0.03284 0.23065 -0.03816 20 8 H 1S -0.02104 0.02362 -0.03284 0.23065 0.03813 21 9 C 1S -0.25460 -0.09671 0.24726 -0.15326 0.29030 22 1PX -0.03825 0.03799 -0.02411 -0.00999 0.03714 23 1PY -0.04266 -0.02390 -0.13461 -0.13144 -0.15435 24 1PZ -0.02686 -0.04426 0.00684 -0.17880 0.04862 25 10 H 1S -0.10019 -0.06949 0.15102 -0.09563 0.16097 26 11 H 1S -0.12668 -0.02603 0.12955 -0.09063 0.19246 27 12 C 1S -0.25466 -0.09669 -0.24725 -0.15331 -0.29028 28 1PX -0.03824 0.03799 0.02410 -0.00998 -0.03715 29 1PY 0.04264 0.02392 -0.13462 0.13146 -0.15436 30 1PZ -0.02683 -0.04425 -0.00687 -0.17878 -0.04863 31 13 H 1S -0.10022 -0.06948 -0.15101 -0.09565 -0.16096 32 14 H 1S -0.12670 -0.02601 -0.12955 -0.09066 -0.19245 33 15 O 1S 0.04485 -0.34418 0.09114 0.15482 -0.04681 34 1PX 0.14860 0.10697 0.25792 0.03372 -0.13208 35 1PY 0.06821 0.14240 0.05831 -0.09968 -0.02588 36 1PZ 0.07854 0.09731 0.18190 0.07730 -0.06113 37 16 O 1S 0.04488 -0.34417 -0.09116 0.15482 0.04678 38 1PX 0.14862 0.10697 -0.25792 0.03375 0.13208 39 1PY -0.06823 -0.14241 0.05833 0.09967 -0.02591 40 1PZ 0.07854 0.09731 -0.18187 0.07732 0.06112 41 17 C 1S 0.27522 0.44097 0.00002 -0.02405 0.00001 42 1PX 0.03366 0.10768 -0.00001 0.00002 0.00001 43 1PY 0.00001 0.00000 -0.23155 0.00001 0.10917 44 1PZ -0.01529 0.10028 0.00000 0.01149 -0.00001 45 18 H 1S 0.13812 0.23829 0.00001 -0.01236 0.00001 46 19 H 1S 0.10117 0.24134 0.00001 -0.01192 0.00000 47 20 C 1S 0.43810 -0.16414 0.07030 -0.11521 -0.31697 48 1PX -0.04512 0.09097 -0.00612 0.15233 0.00222 49 1PY 0.14778 -0.07012 -0.05157 -0.16629 0.22797 50 1PZ -0.03067 0.00228 0.03046 0.08164 0.01680 51 21 H 1S 0.18200 -0.09100 0.04646 -0.07539 -0.23255 52 22 C 1S 0.43805 -0.16415 -0.07031 -0.11517 0.31698 53 1PX -0.04515 0.09098 0.00612 0.15234 -0.00222 54 1PY -0.14781 0.07010 -0.05156 0.16628 0.22795 55 1PZ -0.03072 0.00229 -0.03047 0.08167 -0.01675 56 23 H 1S 0.18198 -0.09100 -0.04647 -0.07537 0.23255 11 12 13 14 15 O O O O O Eigenvalues -- -0.66510 -0.64924 -0.63600 -0.61517 -0.56573 1 1 C 1S -0.04225 0.03186 0.02129 -0.02652 0.00368 2 1PX -0.03940 0.03657 -0.21935 0.16283 0.19113 3 1PY -0.14489 0.14270 0.01247 -0.16569 0.06213 4 1PZ 0.30442 0.09232 0.05274 0.06511 -0.04037 5 2 C 1S -0.03293 -0.01050 0.21954 0.06429 -0.02132 6 1PX 0.08923 0.14136 0.15387 -0.10022 -0.16820 7 1PY -0.21758 0.19412 0.07077 0.16450 -0.01509 8 1PZ 0.03819 -0.02320 -0.05826 0.11619 0.06396 9 3 C 1S -0.03296 -0.01047 -0.21953 0.06431 -0.02143 10 1PX 0.08921 0.14136 -0.15387 -0.10023 -0.16817 11 1PY 0.21757 -0.19413 0.07069 -0.16453 0.01519 12 1PZ 0.03825 -0.02323 0.05828 0.11614 0.06386 13 4 C 1S -0.04227 0.03187 -0.02128 -0.02650 0.00386 14 1PX -0.03937 0.03654 0.21939 0.16279 0.19101 15 1PY 0.14486 -0.14272 0.01245 0.16567 -0.06219 16 1PZ 0.30444 0.09230 -0.05274 0.06510 -0.04062 17 5 H 1S -0.24044 0.00531 -0.02098 -0.09760 0.04954 18 6 H 1S -0.24045 0.00531 0.02100 -0.09756 0.04982 19 7 H 1S -0.15847 0.12020 -0.14641 0.14026 -0.01933 20 8 H 1S -0.15845 0.12019 0.14647 0.14025 -0.01921 21 9 C 1S -0.04828 -0.01081 0.13896 -0.01461 -0.02878 22 1PX 0.10699 0.19371 -0.04051 -0.10464 -0.32800 23 1PY 0.07364 -0.09527 -0.06367 -0.12413 -0.01887 24 1PZ -0.14262 0.09883 0.12579 -0.03494 -0.02395 25 10 H 1S -0.14218 -0.04157 0.14476 0.06564 0.15685 26 11 H 1S -0.01615 0.16410 0.09028 -0.05060 -0.18685 27 12 C 1S -0.04830 -0.01080 -0.13895 -0.01461 -0.02887 28 1PX 0.10700 0.19373 0.04048 -0.10463 -0.32800 29 1PY -0.07364 0.09523 -0.06361 0.12415 0.01887 30 1PZ -0.14265 0.09887 -0.12576 -0.03491 -0.02408 31 13 H 1S -0.14220 -0.04156 -0.14472 0.06564 0.15674 32 14 H 1S -0.01616 0.16412 -0.09027 -0.05060 -0.18694 33 15 O 1S -0.05696 -0.05764 0.03755 -0.20494 -0.04341 34 1PX -0.15276 -0.22487 -0.19469 -0.06668 -0.24969 35 1PY 0.10105 -0.07656 -0.06838 0.36423 -0.05945 36 1PZ 0.17966 0.10768 -0.21884 -0.06118 -0.00848 37 16 O 1S -0.05697 -0.05765 -0.03758 -0.20493 -0.04335 38 1PX -0.15270 -0.22488 0.19469 -0.06677 -0.24993 39 1PY -0.10107 0.07657 -0.06843 -0.36421 0.05959 40 1PZ 0.17970 0.10769 0.21880 -0.06123 -0.00851 41 17 C 1S -0.07731 0.07923 0.00001 -0.02823 0.10302 42 1PX -0.27539 -0.07782 0.00002 -0.21765 -0.03826 43 1PY 0.00004 -0.00001 0.23843 -0.00002 -0.00012 44 1PZ 0.11585 0.34926 -0.00002 -0.23795 0.40325 45 18 H 1S -0.22712 -0.06771 0.00002 -0.11472 -0.05125 46 19 H 1S 0.05459 0.28428 -0.00001 -0.16303 0.32078 47 20 C 1S -0.00697 0.06036 0.21997 0.00942 0.00140 48 1PX 0.06317 -0.23712 -0.14323 -0.13318 0.07858 49 1PY 0.15226 -0.06094 -0.15239 -0.17672 0.03189 50 1PZ 0.03557 -0.16214 -0.04804 0.02339 0.17114 51 21 H 1S -0.09865 0.19932 0.24842 0.13332 -0.09333 52 22 C 1S -0.00701 0.06039 -0.21996 0.00946 0.00137 53 1PX 0.06318 -0.23713 0.14316 -0.13320 0.07860 54 1PY -0.15230 0.06101 -0.15237 0.17675 -0.03195 55 1PZ 0.03554 -0.16213 0.04798 0.02343 0.17117 56 23 H 1S -0.09869 0.19935 -0.24836 0.13336 -0.09337 16 17 18 19 20 O O O O O Eigenvalues -- -0.56264 -0.55659 -0.51807 -0.51797 -0.50276 1 1 C 1S 0.19896 -0.00234 -0.07477 0.06110 0.05542 2 1PX -0.14303 0.17930 0.07970 -0.09047 -0.10517 3 1PY 0.06740 0.07263 0.00681 -0.10149 0.01470 4 1PZ -0.26971 0.12661 -0.28520 0.08674 0.29267 5 2 C 1S -0.12222 0.02422 0.02445 -0.00944 -0.00889 6 1PX 0.04466 0.09521 -0.18784 0.02543 0.17554 7 1PY -0.11917 -0.03259 0.25145 -0.14229 0.03492 8 1PZ -0.11985 0.21918 0.04149 -0.00575 -0.18724 9 3 C 1S 0.12220 0.02423 -0.02470 -0.00877 -0.00888 10 1PX -0.04485 0.09521 0.18845 0.02024 0.17556 11 1PY -0.11919 0.03254 0.25527 0.13529 -0.03483 12 1PZ 0.11987 0.21920 -0.04155 -0.00459 -0.18726 13 4 C 1S -0.19895 -0.00236 0.07643 0.05902 0.05543 14 1PX 0.14319 0.17929 -0.08217 -0.08825 -0.10523 15 1PY 0.06733 -0.07265 0.00963 0.10125 -0.01474 16 1PZ 0.26970 0.12663 0.28745 0.07882 0.29266 17 5 H 1S 0.29311 -0.05845 0.15892 -0.05797 -0.17495 18 6 H 1S -0.29307 -0.05847 -0.16046 -0.05355 -0.17496 19 7 H 1S 0.14336 -0.01302 -0.20703 -0.10288 0.01850 20 8 H 1S -0.14336 -0.01302 0.20411 -0.10855 0.01854 21 9 C 1S -0.09761 0.01165 0.02673 0.03804 -0.03550 22 1PX -0.01750 0.08282 0.15880 -0.15693 -0.24290 23 1PY 0.03651 -0.01485 0.01342 0.25901 -0.08745 24 1PZ -0.15250 -0.24418 -0.03837 -0.12905 0.25438 25 10 H 1S -0.10481 -0.12769 -0.09236 -0.00717 0.24708 26 11 H 1S -0.11137 -0.02327 0.10056 -0.18329 -0.07157 27 12 C 1S 0.09758 0.01166 -0.02567 0.03876 -0.03551 28 1PX 0.01718 0.08282 -0.16307 -0.15250 -0.24293 29 1PY 0.03651 0.01490 0.00630 -0.25924 0.08743 30 1PZ 0.15251 -0.24417 0.03478 -0.13012 0.25441 31 13 H 1S 0.10498 -0.12768 0.09213 -0.00973 0.24711 32 14 H 1S 0.11119 -0.02327 -0.10558 -0.18045 -0.07160 33 15 O 1S 0.07872 -0.07634 -0.08448 0.06932 -0.01453 34 1PX -0.26499 -0.13966 -0.22630 0.02246 -0.09921 35 1PY -0.13842 -0.04415 0.15242 -0.13762 -0.00793 36 1PZ -0.09055 -0.26236 0.26797 0.05498 0.02088 37 16 O 1S -0.07877 -0.07633 0.08637 0.06696 -0.01453 38 1PX 0.26475 -0.13967 0.22683 0.01619 -0.09923 39 1PY -0.13842 0.04417 0.15616 0.13335 0.00793 40 1PZ 0.09052 -0.26236 -0.26634 0.06238 0.02087 41 17 C 1S 0.00005 0.08751 -0.00015 -0.01130 0.02083 42 1PX -0.00001 0.42830 0.00156 0.11416 0.20825 43 1PY 0.28677 -0.00002 -0.09076 0.00125 -0.00001 44 1PZ 0.00017 -0.08433 0.00093 0.06530 -0.13977 45 18 H 1S -0.00002 0.36288 0.00088 0.06483 0.20090 46 19 H 1S 0.00013 -0.05163 0.00020 0.01256 -0.13670 47 20 C 1S -0.04274 0.00314 0.08439 -0.03948 -0.00893 48 1PX 0.02558 -0.12917 -0.07039 -0.18456 0.01880 49 1PY 0.01998 0.13718 -0.04635 -0.38390 0.11326 50 1PZ 0.04577 0.05089 -0.05932 -0.06039 -0.13035 51 21 H 1S -0.05563 -0.00368 0.12161 0.26173 -0.03245 52 22 C 1S 0.04274 0.00314 -0.08544 -0.03714 -0.00894 53 1PX -0.02551 -0.12918 0.06526 -0.18642 0.01877 54 1PY 0.02002 -0.13719 -0.03570 0.38506 -0.11323 55 1PZ -0.04562 0.05086 0.05764 -0.06192 -0.13038 56 23 H 1S 0.05557 -0.00368 -0.11431 0.26500 -0.03245 21 22 23 24 25 O O O O O Eigenvalues -- -0.49222 -0.48775 -0.47057 -0.46941 -0.43640 1 1 C 1S 0.07046 -0.02823 -0.04790 0.04178 0.01095 2 1PX -0.13870 0.01623 -0.20674 0.04688 -0.05449 3 1PY -0.11842 0.02841 0.05102 -0.37417 0.02448 4 1PZ -0.09373 -0.00032 0.00382 0.04711 0.10445 5 2 C 1S -0.00494 -0.08891 -0.00126 -0.01423 -0.04472 6 1PX 0.19012 0.16534 0.08974 -0.17600 -0.04723 7 1PY 0.02978 0.40628 -0.10830 -0.07083 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1PZ -0.59348 0.12856 0.02564 0.06689 -0.00251 51 21 H 1S 0.00176 0.02471 0.01298 0.04854 0.01384 52 22 C 1S -0.00276 0.04007 0.06406 0.04721 -0.00585 53 1PX -0.28746 0.13290 0.10007 0.08210 -0.01306 54 1PY 0.00982 0.04036 0.04484 0.03757 0.00840 55 1PZ 0.59349 -0.12856 0.02564 0.06689 0.00249 56 23 H 1S -0.00176 -0.02471 0.01298 0.04854 -0.01386 36 37 38 39 40 V V V V V Eigenvalues -- 0.12544 0.13411 0.13940 0.14484 0.14686 1 1 C 1S 0.11999 -0.14940 0.27311 0.00436 0.11290 2 1PX -0.14565 -0.06269 -0.30969 0.10310 -0.00230 3 1PY 0.10231 -0.11099 -0.01375 -0.12810 0.06011 4 1PZ 0.22643 -0.21606 0.14699 -0.08911 0.15496 5 2 C 1S -0.02769 0.03977 -0.11255 -0.05550 -0.11041 6 1PX -0.13855 0.35826 -0.41263 0.12540 0.13394 7 1PY 0.02633 -0.03859 0.09620 0.09891 0.14596 8 1PZ 0.42402 0.23659 0.08369 -0.28010 0.31100 9 3 C 1S -0.02767 0.03971 0.11256 0.05549 0.11040 10 1PX -0.13854 0.35809 0.41279 -0.12543 -0.13390 11 1PY -0.02640 0.03848 0.09620 0.09885 0.14603 12 1PZ 0.42399 0.23668 -0.08359 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0.09965 52 22 C 1S 0.03614 0.08883 -0.07767 0.01478 0.12975 53 1PX 0.08271 0.20948 -0.08418 -0.01893 0.23054 54 1PY 0.02619 0.07528 -0.08486 0.06608 0.24426 55 1PZ -0.01708 0.11262 -0.13928 0.11582 0.05055 56 23 H 1S 0.01540 0.12137 0.00322 -0.03417 -0.09964 41 42 43 44 45 V V V V V Eigenvalues -- 0.15439 0.16569 0.17460 0.18625 0.19254 1 1 C 1S -0.10087 -0.10774 -0.11813 -0.05978 -0.20853 2 1PX 0.14435 -0.29311 0.10616 0.03762 -0.03931 3 1PY -0.05571 -0.13433 0.01769 -0.03253 -0.13908 4 1PZ -0.06084 -0.20520 0.02364 0.07373 0.23729 5 2 C 1S 0.35980 -0.00462 0.25029 -0.00882 -0.06564 6 1PX -0.11329 0.15648 -0.04076 0.02910 -0.00094 7 1PY -0.32646 0.01380 -0.22867 -0.02411 -0.01910 8 1PZ 0.01716 0.18409 0.10346 -0.00990 -0.05607 9 3 C 1S 0.35980 0.00456 -0.25029 -0.00883 -0.06564 10 1PX -0.11329 -0.15648 0.04074 0.02909 -0.00092 11 1PY 0.32647 0.01381 -0.22866 0.02410 0.01911 12 1PZ 0.01720 -0.18410 -0.10352 -0.00990 -0.05605 13 4 C 1S -0.10086 0.10776 0.11814 -0.05976 -0.20852 14 1PX 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-0.24346 0.10145 -0.06730 0.01296 -0.00501 54 1PY -0.11396 0.10896 -0.25206 -0.00277 0.01127 55 1PZ -0.13623 0.05313 -0.06493 0.00480 0.00888 56 23 H 1S -0.02722 -0.02938 0.12783 0.01948 -0.01796 46 47 48 49 50 V V V V V Eigenvalues -- 0.19596 0.20210 0.20284 0.20507 0.20910 1 1 C 1S 0.14942 0.09764 0.19555 -0.09175 0.10853 2 1PX 0.04216 0.01107 0.05195 -0.08308 -0.00610 3 1PY 0.10382 0.06533 0.16481 -0.03550 0.10480 4 1PZ -0.09766 -0.09051 -0.31402 0.19234 -0.04264 5 2 C 1S 0.05575 0.07876 -0.06790 -0.25319 -0.24513 6 1PX -0.02786 -0.06034 0.05555 0.05055 -0.07032 7 1PY 0.05715 0.05226 -0.08346 -0.07165 -0.28631 8 1PZ 0.03407 0.04127 0.06187 -0.01546 0.01201 9 3 C 1S 0.05575 0.07879 0.06782 0.25322 -0.24512 10 1PX -0.02786 -0.06038 -0.05553 -0.05055 -0.07029 11 1PY -0.05715 -0.05231 -0.08339 -0.07167 0.28631 12 1PZ 0.03406 0.04121 -0.06192 0.01545 0.01207 13 4 C 1S 0.14944 0.09752 -0.19560 0.09174 0.10856 14 1PX 0.04217 0.01105 -0.05197 0.08309 -0.00610 15 1PY -0.10381 -0.06522 0.16480 -0.03547 -0.10481 16 1PZ -0.09771 -0.09032 0.31410 -0.19235 -0.04271 17 5 H 1S -0.21672 -0.15640 -0.44374 0.22333 -0.14103 18 6 H 1S -0.21677 -0.15612 0.44383 -0.22333 -0.14109 19 7 H 1S -0.09684 -0.10725 -0.14146 -0.26063 0.43312 20 8 H 1S -0.09685 -0.10718 0.14157 0.26059 0.43313 21 9 C 1S 0.02396 -0.02042 0.01108 -0.03272 -0.04888 22 1PX -0.02124 0.36848 0.00424 -0.01327 0.08584 23 1PY -0.00532 0.01968 0.02249 0.04523 0.00165 24 1PZ 0.04170 -0.00082 -0.03351 0.10178 -0.06223 25 10 H 1S -0.06021 0.32452 0.02067 -0.02023 0.12528 26 11 H 1S -0.00697 -0.32184 0.01066 0.01986 -0.01556 27 12 C 1S 0.02397 -0.02043 -0.01107 0.03272 -0.04888 28 1PX -0.02123 0.36849 -0.00444 0.01328 0.08586 29 1PY 0.00531 -0.01970 0.02250 0.04525 -0.00164 30 1PZ 0.04170 -0.00081 0.03350 -0.10176 -0.06224 31 13 H 1S -0.06021 0.32452 -0.02085 0.02023 0.12530 32 14 H 1S -0.00698 -0.32187 -0.01048 -0.01987 -0.01558 33 15 O 1S -0.00762 -0.00398 -0.01121 0.00243 -0.00261 34 1PX 0.10331 0.00805 -0.04258 0.01471 0.04062 35 1PY 0.02751 0.00638 -0.02778 0.00106 0.02152 36 1PZ 0.00103 0.04228 -0.06246 0.03913 0.01610 37 16 O 1S -0.00762 -0.00397 0.01121 -0.00242 -0.00261 38 1PX 0.10331 0.00807 0.04260 -0.01473 0.04062 39 1PY -0.02752 -0.00640 -0.02779 0.00107 -0.02152 40 1PZ 0.00102 0.04231 0.06243 -0.03913 0.01609 41 17 C 1S -0.19344 -0.11700 0.00002 0.00001 -0.04471 42 1PX -0.41928 0.05192 -0.00004 0.00001 -0.01670 43 1PY 0.00001 -0.00003 -0.09528 0.03666 0.00000 44 1PZ 0.36224 -0.17518 0.00007 -0.00002 0.03821 45 18 H 1S 0.57814 -0.01566 0.00004 -0.00002 0.04751 46 19 H 1S -0.25052 0.25617 -0.00009 0.00001 -0.00859 47 20 C 1S 0.01772 0.04943 -0.19667 -0.38010 -0.13164 48 1PX -0.01779 -0.06913 -0.05170 -0.02079 0.09910 49 1PY -0.00749 -0.03400 -0.20606 -0.27891 0.08747 50 1PZ -0.01666 -0.03749 -0.02253 -0.03312 0.04133 51 21 H 1S -0.03554 -0.11861 -0.00326 0.12614 0.22190 52 22 C 1S 0.01772 0.04953 0.19663 0.38011 -0.13163 53 1PX -0.01779 -0.06910 0.05174 0.02076 0.09908 54 1PY 0.00751 0.03391 -0.20610 -0.27891 -0.08749 55 1PZ -0.01666 -0.03747 0.02251 0.03305 0.04130 56 23 H 1S -0.03554 -0.11860 0.00335 -0.12616 0.22189 51 52 53 54 55 V V V V V Eigenvalues -- 0.22152 0.22237 0.22340 0.22460 0.23389 1 1 C 1S -0.00342 -0.02509 -0.00903 0.01060 -0.01069 2 1PX 0.00794 0.01570 -0.03368 -0.02395 0.01579 3 1PY -0.01121 -0.01567 0.05417 -0.04863 -0.00812 4 1PZ 0.02477 -0.00244 0.03888 0.03478 0.02595 5 2 C 1S 0.13910 -0.01313 -0.23097 0.02472 -0.05495 6 1PX -0.09391 0.07675 -0.00177 0.03740 -0.01326 7 1PY 0.17047 -0.01513 -0.22563 0.26140 -0.04003 8 1PZ -0.04411 -0.00657 -0.01496 0.00818 -0.10480 9 3 C 1S 0.13910 0.01314 0.23097 -0.02472 -0.05499 10 1PX -0.09391 -0.07677 0.00175 -0.03738 -0.01325 11 1PY -0.17047 -0.01513 -0.22563 0.26140 0.04015 12 1PZ -0.04415 0.00657 0.01491 -0.00812 -0.10465 13 4 C 1S -0.00342 0.02510 0.00903 -0.01059 -0.01068 14 1PX 0.00794 -0.01570 0.03369 0.02395 0.01576 15 1PY 0.01121 -0.01568 0.05417 -0.04863 0.00808 16 1PZ 0.02478 0.00243 -0.03887 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1PZ 0.00176 0.00252 0.00391 0.00946 0.01411 37 16 O 1S -0.00249 -0.00064 -0.00006 0.00118 -0.00563 38 1PX 0.00142 -0.00257 0.00700 -0.00435 0.00045 39 1PY 0.00718 -0.00157 -0.00929 0.00594 0.00810 40 1PZ 0.00176 -0.00252 -0.00391 -0.00946 0.01412 41 17 C 1S -0.00135 0.00001 0.00000 0.00000 -0.04864 42 1PX -0.00295 0.00000 0.00000 0.00000 -0.01297 43 1PY 0.00000 -0.00189 -0.00713 0.01031 0.00001 44 1PZ -0.00976 0.00002 0.00000 0.00000 -0.06375 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.02172 46 19 H 1S 0.01001 -0.00003 0.00000 0.00000 0.11290 47 20 C 1S -0.27524 -0.02627 0.29285 -0.02443 -0.02374 48 1PX 0.16224 -0.00325 -0.22915 -0.29179 0.00426 49 1PY 0.24860 0.03651 0.14056 -0.32974 0.02192 50 1PZ 0.07775 -0.00140 -0.11371 -0.14998 0.01973 51 21 H 1S 0.45129 0.03500 -0.31019 -0.37737 0.03463 52 22 C 1S -0.27524 0.02624 -0.29285 0.02442 -0.02370 53 1PX 0.16221 0.00327 0.22916 0.29177 0.00421 54 1PY -0.24862 0.03648 0.14052 -0.32980 -0.02200 55 1PZ 0.07769 0.00141 0.11374 0.14990 0.01974 56 23 H 1S 0.45128 -0.03496 0.31019 0.37739 0.03462 56 V Eigenvalues -- 0.23440 1 1 C 1S 0.00356 2 1PX -0.01582 3 1PY 0.01617 4 1PZ -0.01075 5 2 C 1S -0.01802 6 1PX 0.00578 7 1PY -0.03932 8 1PZ 0.06026 9 3 C 1S 0.01790 10 1PX -0.00581 11 1PY -0.03922 12 1PZ -0.06051 13 4 C 1S -0.00358 14 1PX 0.01585 15 1PY 0.01619 16 1PZ 0.01081 17 5 H 1S -0.01303 18 6 H 1S 0.01308 19 7 H 1S -0.03209 20 8 H 1S 0.03224 21 9 C 1S 0.40525 22 1PX 0.03384 23 1PY -0.06447 24 1PZ 0.22875 25 10 H 1S -0.35121 26 11 H 1S -0.38256 27 12 C 1S -0.40439 28 1PX -0.03378 29 1PY -0.06391 30 1PZ -0.22839 31 13 H 1S 0.35046 32 14 H 1S 0.38171 33 15 O 1S -0.00200 34 1PX -0.00361 35 1PY -0.00706 36 1PZ 0.00673 37 16 O 1S 0.00198 38 1PX 0.00361 39 1PY -0.00704 40 1PZ -0.00670 41 17 C 1S -0.00004 42 1PX -0.00001 43 1PY -0.01151 44 1PZ -0.00006 45 18 H 1S 0.00002 46 19 H 1S 0.00010 47 20 C 1S 0.01878 48 1PX -0.02027 49 1PY 0.03248 50 1PZ 0.00951 51 21 H 1S -0.00464 52 22 C 1S -0.01883 53 1PX 0.02028 54 1PY 0.03243 55 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0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866184 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859018 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.487244 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.487236 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.770054 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868163 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.888428 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.172546 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853446 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.172546 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853446 Mulliken charges: 1 1 C 0.102808 2 C -0.121986 3 C -0.121984 4 C 0.102812 5 H 0.137601 6 H 0.137596 7 H 0.139889 8 H 0.139890 9 C -0.256559 10 H 0.133815 11 H 0.140987 12 C -0.256560 13 H 0.133816 14 H 0.140982 15 O -0.487244 16 O -0.487236 17 C 0.229946 18 H 0.131837 19 H 0.111572 20 C -0.172546 21 H 0.146554 22 C -0.172546 23 H 0.146554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240409 2 C 0.017904 3 C 0.017905 4 C 0.240408 9 C 0.018244 12 C 0.018238 15 O -0.487244 16 O -0.487236 17 C 0.473356 20 C -0.025992 22 C -0.025992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5915 Y= 0.0000 Z= 0.3992 Tot= 1.6408 N-N= 3.891427375833D+02 E-N=-7.018403007327D+02 KE=-3.769823721604D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162142 -1.094231 2 O -1.105387 -1.059306 3 O -1.046903 -0.881976 4 O -0.970491 -0.983354 5 O -0.959441 -0.976157 6 O -0.949977 -0.960809 7 O -0.859098 -0.813245 8 O -0.807127 -0.777502 9 O -0.773777 -0.781781 10 O -0.761339 -0.786000 11 O -0.665105 -0.657211 12 O -0.649235 -0.634843 13 O -0.635997 -0.623934 14 O -0.615171 -0.556102 15 O -0.565732 -0.555805 16 O -0.562636 -0.550472 17 O -0.556591 -0.521140 18 O -0.518074 -0.489087 19 O -0.517971 -0.521200 20 O -0.502758 -0.524960 21 O -0.492218 -0.459341 22 O -0.487747 -0.515423 23 O -0.470573 -0.349490 24 O -0.469409 -0.462449 25 O -0.436401 -0.439726 26 O -0.414156 -0.436455 27 O -0.413702 -0.434091 28 O -0.381261 -0.379944 29 O -0.380556 -0.322387 30 O -0.356162 -0.300698 31 V 0.028501 -0.286013 32 V 0.059874 -0.202314 33 V 0.080312 -0.165516 34 V 0.110950 -0.172315 35 V 0.121927 -0.226907 36 V 0.125438 -0.213440 37 V 0.134109 -0.204947 38 V 0.139397 -0.229541 39 V 0.144837 -0.210613 40 V 0.146857 -0.197210 41 V 0.154387 -0.242800 42 V 0.165686 -0.116085 43 V 0.174598 -0.234558 44 V 0.186246 -0.276520 45 V 0.192538 -0.271163 46 V 0.195963 -0.249831 47 V 0.202104 -0.273172 48 V 0.202842 -0.250577 49 V 0.205071 -0.251663 50 V 0.209098 -0.272266 51 V 0.221520 -0.255638 52 V 0.222367 -0.252586 53 V 0.223399 -0.246738 54 V 0.224601 -0.216089 55 V 0.233891 -0.269875 56 V 0.234395 -0.279212 Total kinetic energy from orbitals=-3.769823721604D+01 1|1| IMPERIAL COLLEGE-CHWS-131|SP|RPM6|ZDO|C9H12O2|ZX2015|20-Nov-2017| 0||# pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||T itle Card Required||0,1|C,0,-0.78703707,0.18518518,0.|C,0,0.43618393,- 0.33826682,0.802452|C,0,0.43647393,2.26649518,0.801197|C,0,-0.78689907 ,1.74254018,-0.000692|H,0,-0.84059007,-0.26737282,-1.008662|H,0,-0.840 46107,2.19420918,-1.009751|H,0,0.46196393,3.37326918,0.78917|H,0,0.461 42193,-1.44505782,0.791502|C,0,0.35921193,1.73689418,2.256599|H,0,1.21 471793,2.12434218,2.836148|H,0,-0.55242307,2.13175418,2.739934|C,0,0.3 5901593,0.19276318,2.257339|H,0,1.21440993,-0.19434382,2.837282|H,0,-0 .55272807,-0.20140082,2.741036|O,0,-2.03463107,2.12255918,0.618341|O,0 ,-2.03489507,-0.19405982,0.619242|C,0,-2.65038807,0.96454818,1.209281| H,0,-3.70728007,0.96454718,0.906129|H,0,-2.46842207,0.96495418,2.29318 3|C,0,1.65470093,1.63468218,0.152884|H,0,2.42900793,2.27171818,-0.2434 61|C,0,1.65455893,0.29264518,0.153542|H,0,2.42872893,-0.34494482,-0.24 2177||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136697|RMSD=2.723e-009 |Dipole=0.6283989,-0.0000091,0.1478291|PG=C01 [X(C9H12O2)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 13:57:01 2017.