Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11420. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\SP Ecalc.chk 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 1.15276 -0.67143 -1.18722 C 1.15319 0.67299 -1.18624 H 0.62242 -1.44768 -1.69508 H 0.62334 1.4503 -1.69299 O 2.08001 -1.16631 -0.25363 O 2.08078 1.16594 -0.25199 C 2.71586 -0.00082 0.34776 H 3.77741 -0.00097 0.06777 H 2.49687 -0.00151 1.42276 C -1.74536 -1.42048 0.34758 C -2.41662 -0.72992 -0.58626 C -2.41539 0.73187 -0.58569 C -1.74348 1.42057 0.34904 C -0.94091 0.77031 1.43549 C -0.94085 -0.77241 1.4339 H -1.74375 -2.50935 0.36728 H -2.9925 -1.22118 -1.36715 H -2.99 1.2247 -1.36653 H -1.74007 2.50943 0.36961 H 0.10858 1.13409 1.35337 H -1.30831 -1.14013 2.41453 H 0.10851 -1.136 1.34896 H -1.31037 1.13602 2.41614 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152761 -0.671433 -1.187215 2 6 0 1.153190 0.672989 -1.186241 3 1 0 0.622422 -1.447682 -1.695078 4 1 0 0.623341 1.450304 -1.692985 5 8 0 2.080014 -1.166312 -0.253632 6 8 0 2.080783 1.165936 -0.251989 7 6 0 2.715857 -0.000820 0.347761 8 1 0 3.777406 -0.000970 0.067771 9 1 0 2.496869 -0.001505 1.422764 10 6 0 -1.745363 -1.420477 0.347576 11 6 0 -2.416622 -0.729921 -0.586256 12 6 0 -2.415393 0.731874 -0.585694 13 6 0 -1.743483 1.420574 0.349038 14 6 0 -0.940906 0.770311 1.435487 15 6 0 -0.940849 -0.772407 1.433896 16 1 0 -1.743746 -2.509351 0.367278 17 1 0 -2.992497 -1.221177 -1.367154 18 1 0 -2.990000 1.224699 -1.366534 19 1 0 -1.740067 2.509429 0.369613 20 1 0 0.108583 1.134085 1.353365 21 1 0 -1.308311 -1.140125 2.414530 22 1 0 0.108510 -1.135995 1.348964 23 1 0 -1.310368 1.136019 2.416138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344422 0.000000 3 H 1.068526 2.244521 0.000000 4 H 2.244517 1.068526 2.897987 0.000000 5 O 1.405802 2.260927 2.069181 3.322697 0.000000 6 O 2.260928 1.405792 3.322698 2.069172 2.332249 7 C 2.291101 2.291093 3.263291 3.263285 1.457512 8 H 2.985510 2.985511 3.892883 3.892889 2.083857 9 H 3.011216 3.011200 3.914833 3.914811 2.083470 10 C 3.363893 3.890605 3.127232 4.244530 3.880665 11 C 3.620092 3.882228 3.313677 3.901231 4.529990 12 C 3.881085 3.619241 3.899938 3.313026 4.891018 13 C 3.889061 3.362541 4.242972 3.126115 4.655569 14 C 3.652483 3.356809 4.142937 3.563228 3.966055 15 C 3.356132 3.652299 3.562343 4.143008 3.482603 16 H 3.766184 4.575254 3.313488 5.052391 4.100052 17 H 4.185422 4.561504 3.636823 4.507467 5.193583 18 H 4.559599 4.183648 4.505458 3.635065 5.714939 19 H 4.572751 3.763526 5.050053 3.310854 5.337839 20 H 3.287058 2.784495 4.027723 3.105675 3.429403 21 H 4.387381 4.723550 4.550956 5.226211 4.312832 22 H 2.781813 3.284972 3.102813 4.025847 2.540878 23 H 4.724197 4.388696 5.226211 4.552241 4.891124 6 7 8 9 10 6 O 0.000000 7 C 1.457511 0.000000 8 H 2.083854 1.097853 0.000000 9 H 2.083469 1.097081 1.864345 0.000000 10 C 4.657081 4.681657 5.709139 4.600657 0.000000 11 C 4.892102 5.267477 6.270973 5.358092 1.341454 12 C 4.529389 5.266679 6.270154 5.357431 2.439784 13 C 3.879573 4.680393 5.707899 4.599541 2.841052 14 C 3.483489 3.892262 4.972725 3.523373 2.574928 15 C 3.966061 3.891855 4.972257 3.523112 1.499109 16 H 5.340248 5.116754 6.071639 5.038468 1.089053 17 H 5.716649 6.084037 7.027055 6.277291 2.129639 18 H 5.192158 6.082558 7.025474 6.276105 3.388842 19 H 4.097592 5.114400 6.069244 5.036422 3.929971 20 H 2.543177 3.016144 4.049860 2.645428 3.312780 21 H 4.890215 4.665134 5.715721 4.093831 2.131176 22 H 3.428090 3.014845 4.048523 2.645141 2.126159 23 H 4.315055 4.667020 5.717781 4.095828 3.317204 11 12 13 14 15 11 C 0.000000 12 C 1.461796 0.000000 13 C 2.439779 1.341452 0.000000 14 C 2.918198 2.502151 1.499114 0.000000 15 C 2.502144 2.918199 2.574938 1.542719 0.000000 16 H 2.127994 3.444533 3.929967 3.541441 2.190729 17 H 1.087551 2.181315 3.388835 4.003729 3.500933 18 H 2.181315 1.087548 2.129638 3.500939 4.003731 19 H 3.444532 2.127999 1.089055 2.190725 3.541454 20 H 3.689622 3.208143 2.126240 1.113779 2.177729 21 H 3.225110 3.705584 3.318556 2.177907 1.109904 22 H 3.207221 3.688078 3.311461 2.177788 1.113806 23 H 3.704038 3.224191 2.131071 1.109919 2.177942 16 17 18 19 20 16 H 0.000000 17 H 2.495401 0.000000 18 H 4.301440 2.445877 0.000000 19 H 5.018782 4.301437 2.495410 0.000000 20 H 4.204535 4.750282 4.123988 2.505363 0.000000 21 H 2.501125 4.140554 4.766227 4.205632 2.881960 22 H 2.506126 4.123202 4.748428 4.203032 2.270084 23 H 4.204089 4.764371 4.139763 2.501831 1.772826 21 22 23 21 H 0.000000 22 H 1.772803 0.000000 23 H 2.276145 2.883422 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 1.297704 -0.671297 -1.080839 2 6 0 1.298056 0.673125 -1.079643 3 1 0 0.822741 -1.447461 -1.640952 4 1 0 0.823495 1.450525 -1.638381 5 8 0 2.123381 -1.166331 -0.056397 6 8 0 2.124020 1.165916 -0.054366 7 6 0 2.693612 -0.000941 0.607713 8 1 0 3.778432 -0.001089 0.439056 9 1 0 2.364576 -0.001762 1.654289 10 6 0 -1.743674 -1.420449 0.145766 11 6 0 -2.314701 -0.729747 -0.852411 12 6 0 -2.313509 0.732048 -0.851526 13 6 0 -1.741901 1.420601 0.147801 14 6 0 -1.056051 0.770167 1.311368 15 6 0 -1.055859 -0.772551 1.309581 16 1 0 -1.744125 -2.509326 0.165381 17 1 0 -2.806701 -1.220879 -1.688766 18 1 0 -2.804235 1.224997 -1.687558 19 1 0 -1.740611 2.509453 0.168768 20 1 0 -0.003690 1.133917 1.338319 21 1 0 -1.522815 -1.140388 2.246884 22 1 0 -0.003351 -1.136163 1.333625 23 1 0 -1.524984 1.135756 2.248580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8407061 0.7571572 0.7189317 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.452305660364 -1.268567326715 -2.042489536775 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 2.452970407494 1.272021763756 -2.040229012445 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 H3 Shell 3 S 6 bf 9 - 9 1.554755823577 -2.735303985318 -3.100950546236 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 H4 Shell 4 S 6 bf 10 - 10 1.556179220040 2.741095254378 -3.096091217108 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 O5 Shell 5 SP 6 bf 11 - 14 4.012607660936 -2.204046706815 -0.106575777612 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 O6 Shell 6 SP 6 bf 15 - 18 4.013816550725 2.203262782912 -0.102737158719 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 C7 Shell 7 SP 6 bf 19 - 22 5.090188713068 -0.001777592230 1.148410663373 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 7.140202422343 -0.002057061790 0.829695631105 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 4.468401835076 -0.003329396075 3.126153891814 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 -3.295067153572 -2.684260496298 0.275457410126 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 C11 Shell 11 SP 6 bf 29 - 32 -4.374150979043 -1.379021180882 -1.610823073101 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 C12 Shell 12 SP 6 bf 33 - 36 -4.371897747859 1.383370786578 -1.609150323576 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 C13 Shell 13 SP 6 bf 37 - 40 -3.291716173890 2.684547285853 0.279303962409 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 C14 Shell 14 SP 6 bf 41 - 44 -1.995646670888 1.455403978689 2.478126156096 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 C15 Shell 15 SP 6 bf 45 - 48 -1.995284509850 -1.459910116394 2.474749925442 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 49 - 49 -3.295919478022 -4.741939199791 0.312524957728 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 H17 Shell 17 S 6 bf 50 - 50 -5.303896493719 -2.307127415969 -3.191306151522 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 51 - 51 -5.299235541069 2.314908022288 -3.189023258325 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 52 - 52 -3.289278702131 4.742179612055 0.318924471121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.006973908707 2.142792056210 2.529056485900 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 H21 Shell 21 S 6 bf 54 - 54 -2.877703509193 -2.155020651124 4.245995139841 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 H22 Shell 22 S 6 bf 55 - 55 -0.006333115904 -2.147036288589 2.520186048297 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 -2.881801520512 2.146267830813 4.249201008745 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 361.7870879637 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) = -0.585504537731E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.29910 -0.15429 0.00763 0.46531 -0.00892 2 1PX 0.11359 -0.09034 -0.02172 -0.03771 0.01113 3 1PY 0.07618 0.11716 0.00478 0.12861 -0.00596 4 1PZ 0.14125 -0.11251 -0.00744 -0.04639 -0.00082 5 2 C 1S 0.29910 0.15387 0.01368 0.46532 -0.00890 6 1PX 0.11356 0.09119 -0.01816 -0.03778 0.01111 7 1PY -0.07649 0.11702 -0.00017 -0.12851 0.00597 8 1PZ 0.14111 0.11292 -0.00303 -0.04662 -0.00081 9 3 H 1S 0.06380 -0.06250 0.01163 0.18853 -0.00306 10 4 H 1S 0.06380 0.06199 0.01408 0.18854 -0.00304 11 5 O 1S 0.47964 -0.62723 -0.04659 -0.14056 0.02570 12 1PX -0.04112 0.03966 -0.00808 -0.17222 0.01010 13 1PY 0.21737 -0.09030 -0.01366 -0.05797 0.00299 14 1PZ -0.05386 0.05185 0.00227 -0.20951 -0.00571 15 6 O 1S 0.47965 0.62857 -0.02193 -0.14057 0.02562 16 1PX -0.04124 -0.03936 -0.00960 -0.17219 0.01006 17 1PY -0.21725 -0.09065 0.01010 0.05843 -0.00297 18 1PZ -0.05424 -0.05207 0.00025 -0.20941 -0.00572 19 7 C 1S 0.33041 0.00045 -0.02301 -0.42724 0.00293 20 1PX -0.12760 0.00003 0.00175 -0.01766 0.00433 21 1PY 0.00017 0.24719 0.00484 0.00002 -0.00001 22 1PZ -0.14976 -0.00005 0.01334 -0.02679 -0.01505 23 8 H 1S 0.10192 0.00020 -0.01005 -0.19306 0.00427 24 9 H 1S 0.10205 0.00001 -0.00078 -0.19753 -0.01230 25 10 C 1S 0.01342 -0.01470 0.36750 -0.01293 0.06419 26 1PX 0.00408 -0.00212 -0.00230 0.00337 -0.11636 27 1PY 0.00449 -0.00226 0.11756 -0.00430 0.03070 28 1PZ 0.00191 -0.00032 -0.00792 -0.00602 -0.19999 29 11 C 1S 0.00835 -0.00987 0.35543 -0.00861 0.40536 30 1PX 0.00340 -0.00249 0.06070 0.00220 -0.01023 31 1PY 0.00099 0.00121 0.04478 -0.00111 0.07203 32 1PZ 0.00352 -0.00320 0.10397 -0.00593 -0.01726 33 12 C 1S 0.00835 -0.00405 0.35556 -0.00855 0.40535 34 1PX 0.00340 0.00011 0.06064 0.00222 -0.01035 35 1PY -0.00100 0.00296 -0.04491 0.00116 -0.07200 36 1PZ 0.00352 -0.00088 0.10399 -0.00592 -0.01735 37 13 C 1S 0.01342 0.00028 0.36781 -0.01285 0.06415 38 1PX 0.00408 0.00220 -0.00241 0.00338 -0.11631 39 1PY -0.00450 0.00236 -0.11755 0.00431 -0.03027 40 1PZ 0.00190 0.00062 -0.00804 -0.00604 -0.20010 41 14 C 1S 0.02419 0.00014 0.36377 -0.02440 -0.39667 42 1PX 0.00620 0.00310 -0.04154 0.00420 -0.03853 43 1PY -0.00330 0.00523 -0.05144 0.00406 0.07262 44 1PZ -0.00375 -0.00024 -0.07217 -0.00316 -0.06497 45 15 C 1S 0.02421 -0.01446 0.36348 -0.02440 -0.39664 46 1PX 0.00622 -0.00149 -0.04170 0.00422 -0.03853 47 1PY 0.00329 0.00320 0.05176 -0.00405 -0.07249 48 1PZ -0.00375 0.00308 -0.07195 -0.00316 -0.06514 49 16 H 1S 0.00463 -0.00605 0.11769 -0.00344 0.01213 50 17 H 1S 0.00203 -0.00325 0.10753 -0.00177 0.17954 51 18 H 1S 0.00203 -0.00096 0.10758 -0.00174 0.17954 52 19 H 1S 0.00464 0.00143 0.11784 -0.00339 0.01211 53 20 H 1S 0.02258 0.00751 0.13812 -0.00805 -0.18563 54 21 H 1S 0.00799 -0.00547 0.13809 -0.01240 -0.18735 55 22 H 1S 0.02264 -0.01299 0.13774 -0.00801 -0.18555 56 23 H 1S 0.00798 0.00003 0.13823 -0.01240 -0.18731 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 0.01003 0.21572 -0.35510 -0.03116 0.00148 2 1PX -0.00759 -0.09860 0.00708 -0.00347 0.00133 3 1PY -0.00787 0.21931 0.26059 0.02269 -0.00231 4 1PZ -0.00186 -0.12531 0.00613 0.00340 -0.00722 5 2 C 1S -0.00998 0.21571 0.35510 0.03109 0.00139 6 1PX 0.00760 -0.09872 -0.00694 0.00341 0.00130 7 1PY -0.00788 -0.21904 0.26060 0.02276 0.00225 8 1PZ 0.00186 -0.12570 -0.00569 -0.00333 -0.00722 9 3 H 1S 0.01347 0.07720 -0.26958 -0.02424 0.00527 10 4 H 1S -0.01346 0.07720 0.26959 0.02425 0.00521 11 5 O 1S -0.01696 -0.36627 0.13416 0.00447 0.00191 12 1PX -0.00842 0.09966 0.25632 0.01463 0.01226 13 1PY -0.00383 0.17171 0.06477 0.00418 0.00202 14 1PZ -0.00328 0.11659 0.31018 0.03395 -0.00388 15 6 O 1S 0.01695 -0.36626 -0.13417 -0.00445 0.00193 16 1PX 0.00837 0.09957 -0.25627 -0.01468 0.01232 17 1PY -0.00381 -0.17197 0.06545 0.00429 -0.00204 18 1PZ 0.00324 0.11630 -0.31006 -0.03386 -0.00376 19 7 C 1S -0.00006 0.47911 0.00001 0.00000 0.00972 20 1PX 0.00000 0.08352 -0.00008 -0.00003 0.01338 21 1PY 0.01070 -0.00010 -0.29933 -0.02507 0.00005 22 1PZ 0.00001 0.09809 -0.00026 0.00001 -0.01028 23 8 H 1S -0.00003 0.25001 0.00001 -0.00001 0.01284 24 9 H 1S -0.00002 0.25176 0.00000 0.00002 -0.00743 25 10 C 1S 0.46965 -0.00905 0.01867 -0.02479 0.36061 26 1PX -0.01392 -0.00009 -0.02042 0.16002 0.00694 27 1PY 0.00194 -0.00062 0.00197 -0.01590 -0.14670 28 1PZ -0.02748 -0.00881 -0.02038 0.27680 0.01326 29 11 C 1S 0.26653 0.00600 0.03303 -0.28311 -0.21070 30 1PX 0.05474 0.00098 -0.00133 0.00264 0.11705 31 1PY -0.18196 0.00275 -0.02125 0.17945 -0.24194 32 1PZ 0.09470 -0.00584 0.00505 0.00441 0.20493 33 12 C 1S -0.26655 0.00599 -0.03312 0.28310 -0.21070 34 1PX -0.05494 0.00098 0.00133 -0.00229 0.11736 35 1PY -0.18175 -0.00275 -0.02117 0.17947 0.24150 36 1PZ -0.09496 -0.00585 -0.00503 -0.00422 0.20528 37 13 C 1S -0.46964 -0.00908 -0.01856 0.02480 0.36062 38 1PX 0.01398 -0.00008 0.02043 -0.15976 0.00715 39 1PY 0.00188 0.00063 0.00197 -0.01529 0.14667 40 1PZ 0.02747 -0.00882 0.02042 -0.27697 0.01346 41 14 C 1S -0.23115 -0.01866 0.02210 -0.35682 -0.14488 42 1PX 0.04248 0.00805 0.00808 -0.01536 -0.09668 43 1PY -0.13969 0.00222 0.01189 -0.19639 0.16528 44 1PZ 0.07273 -0.00187 0.00218 -0.02853 -0.16278 45 15 C 1S 0.23119 -0.01862 -0.02209 0.35683 -0.14488 46 1PX -0.04263 0.00805 -0.00814 0.01545 -0.09688 47 1PY -0.13952 -0.00224 0.01188 -0.19645 -0.16493 48 1PZ -0.07295 -0.00188 -0.00216 0.02806 -0.16302 49 16 H 1S 0.21525 -0.00385 0.00620 0.00262 0.25234 50 17 H 1S 0.11430 0.00437 0.01822 -0.17633 -0.15811 51 18 H 1S -0.11431 0.00437 -0.01827 0.17632 -0.15811 52 19 H 1S -0.21525 -0.00386 -0.00612 -0.00261 0.25235 53 20 H 1S -0.10485 0.00065 0.01959 -0.20126 -0.08947 54 21 H 1S 0.10531 -0.01067 -0.01115 0.20538 -0.09052 55 22 H 1S 0.10484 0.00067 -0.01964 0.20124 -0.08942 56 23 H 1S -0.10527 -0.01070 0.01117 -0.20536 -0.09047 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 -0.10247 0.01327 0.00313 -0.00054 0.02210 2 1PX 0.18018 0.13514 -0.07699 -0.00412 -0.19974 3 1PY 0.28360 -0.03110 0.00380 0.00007 0.21419 4 1PZ 0.19060 -0.14285 0.03923 0.00482 -0.26057 5 2 C 1S -0.10247 0.01325 0.00312 0.00027 0.02216 6 1PX 0.18003 0.13515 -0.07694 0.00516 -0.19990 7 1PY -0.28403 0.03127 -0.00384 0.00097 -0.21358 8 1PZ 0.19010 -0.14277 0.03926 -0.00373 -0.26103 9 3 H 1S -0.29580 0.02916 0.00709 -0.00126 0.05594 10 4 H 1S -0.29581 0.02914 0.00704 0.00090 0.05604 11 5 O 1S -0.18734 0.01991 0.01356 -0.00320 0.17366 12 1PX 0.00017 0.28131 -0.10443 -0.01513 0.27876 13 1PY 0.33587 -0.03880 -0.00845 -0.00043 -0.02816 14 1PZ -0.04993 -0.23111 0.10847 0.01236 0.34472 15 6 O 1S -0.18735 0.01991 0.01357 0.00233 0.17364 16 1PX -0.00003 0.28127 -0.10447 0.01462 0.27892 17 1PY -0.33577 0.03907 0.00833 -0.00068 0.02737 18 1PZ -0.05051 -0.23103 0.10841 -0.01433 0.34479 19 7 C 1S -0.11673 0.01876 -0.00105 0.00025 -0.14580 20 1PX -0.18229 0.43447 -0.16936 0.00103 -0.22011 21 1PY 0.00029 0.00014 -0.00011 -0.00109 0.00032 22 1PZ -0.28509 -0.31600 0.14343 -0.00016 -0.23736 23 8 H 1S -0.15521 0.31805 -0.12384 0.00086 -0.20834 24 9 H 1S -0.20862 -0.27316 0.11930 -0.00013 -0.19733 25 10 C 1S 0.00596 -0.01387 -0.02302 -0.23799 -0.00168 26 1PX -0.01544 -0.01684 0.02430 -0.03737 -0.01716 27 1PY 0.02268 0.13752 0.32153 0.20811 -0.00844 28 1PZ 0.01285 0.03395 -0.00215 -0.07177 0.01549 29 11 C 1S -0.00054 -0.01396 -0.03420 0.23565 -0.00112 30 1PX -0.00289 0.04113 0.16729 -0.09642 -0.01556 31 1PY 0.01001 0.07919 0.17523 -0.11072 -0.00434 32 1PZ 0.02732 0.10737 0.26242 -0.16925 -0.00704 33 12 C 1S -0.00044 -0.01371 -0.03435 -0.23564 -0.00231 34 1PX -0.00293 0.04091 0.16698 0.09668 -0.01503 35 1PY -0.00998 -0.07926 -0.17590 -0.11105 0.00381 36 1PZ 0.02729 0.10717 0.26233 0.16872 -0.00615 37 13 C 1S 0.00591 -0.01409 -0.02287 0.23799 -0.00048 38 1PX -0.01553 -0.01716 0.02387 0.03876 -0.01697 39 1PY -0.02276 -0.13772 -0.32144 0.20805 0.00947 40 1PZ 0.01275 0.03358 -0.00246 0.07145 0.01578 41 14 C 1S 0.00600 0.02215 -0.02245 -0.19192 0.00512 42 1PX -0.03511 -0.12730 -0.05436 -0.10106 -0.06514 43 1PY -0.01263 -0.07287 -0.13121 -0.06646 -0.00075 44 1PZ -0.00116 -0.02803 -0.20340 -0.17469 0.04087 45 15 C 1S 0.00599 0.02204 -0.02237 0.19198 0.00609 46 1PX -0.03513 -0.12740 -0.05421 0.10427 -0.06462 47 1PY 0.01262 0.07293 0.13164 -0.06685 0.00030 48 1PZ -0.00113 -0.02794 -0.20313 0.17268 0.04182 49 16 H 1S -0.01251 -0.09516 -0.22098 -0.26600 0.00527 50 17 H 1S -0.01607 -0.09477 -0.24849 0.27138 0.00963 51 18 H 1S -0.01600 -0.09455 -0.24864 -0.27129 0.00822 52 19 H 1S -0.01260 -0.09540 -0.22082 0.26605 0.00660 53 20 H 1S -0.02785 -0.10627 -0.06868 -0.17183 -0.04398 54 21 H 1S 0.00880 0.01300 -0.14001 0.17551 0.04599 55 22 H 1S -0.02789 -0.10641 -0.06825 0.17359 -0.04316 56 23 H 1S 0.00884 0.01322 -0.13981 -0.17724 0.04510 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 -0.19625 -0.01785 0.00012 0.00390 -0.03873 2 1PX 0.20520 -0.02409 -0.00531 0.00270 -0.06949 3 1PY 0.13646 0.02665 -0.00475 -0.00132 -0.43478 4 1PZ 0.25414 -0.02400 0.00641 -0.00170 -0.07046 5 2 C 1S 0.19624 -0.01777 0.00016 -0.00396 -0.03874 6 1PX -0.20508 -0.02413 -0.00533 -0.00274 -0.06930 7 1PY 0.13708 -0.02655 0.00477 -0.00061 0.43494 8 1PZ -0.25379 -0.02412 0.00638 0.00155 -0.06970 9 3 H 1S -0.33252 -0.00177 0.00158 0.00086 0.26610 10 4 H 1S 0.33250 -0.00168 0.00163 -0.00042 0.26611 11 5 O 1S 0.08610 0.01056 -0.00201 -0.00325 -0.13875 12 1PX -0.23459 0.09634 -0.00947 0.01042 -0.00979 13 1PY -0.12781 0.01228 0.00346 0.01081 0.33303 14 1PZ -0.27557 0.00456 0.00360 -0.00935 -0.00884 15 6 O 1S -0.08615 0.01054 -0.00204 0.00301 -0.13873 16 1PX 0.23440 0.09643 -0.00943 -0.01044 -0.01000 17 1PY -0.12842 -0.01239 -0.00351 0.01022 -0.33295 18 1PZ 0.27525 0.00453 0.00361 0.00933 -0.00937 19 7 C 1S 0.00003 -0.03482 0.00483 0.00007 0.07684 20 1PX 0.00013 0.07705 -0.00551 -0.00028 -0.25775 21 1PY 0.37482 0.00016 0.00003 -0.00566 0.00033 22 1PZ 0.00038 -0.16733 0.00620 -0.00020 -0.30337 23 8 H 1S 0.00003 0.05327 -0.00212 -0.00015 -0.12138 24 9 H 1S 0.00004 -0.13723 0.00428 -0.00005 -0.12652 25 10 C 1S 0.00620 0.00021 0.02683 0.07509 -0.00444 26 1PX -0.01314 0.17570 0.20341 -0.00931 0.00576 27 1PY 0.00353 -0.01246 -0.03307 0.45995 0.00259 28 1PZ 0.00818 -0.09082 0.35625 -0.03167 -0.00622 29 11 C 1S 0.00343 -0.00151 0.00518 0.02932 -0.00165 30 1PX -0.00634 0.10559 -0.10442 0.16490 0.01203 31 1PY -0.00178 -0.00569 0.34889 0.02462 0.00015 32 1PZ 0.00700 -0.08427 -0.18118 0.27993 -0.00466 33 12 C 1S -0.00343 -0.00008 0.00518 -0.02933 -0.00161 34 1PX 0.00637 0.10480 -0.10504 -0.16460 0.01233 35 1PY -0.00179 0.00629 -0.34850 0.02528 -0.00021 36 1PZ -0.00693 -0.08569 -0.18159 -0.28003 -0.00417 37 13 C 1S -0.00623 -0.00130 0.02683 -0.07511 -0.00432 38 1PX 0.01312 0.17577 0.20300 0.00994 0.00575 39 1PY 0.00344 0.01132 0.03234 0.45987 -0.00337 40 1PZ -0.00820 -0.09079 0.35656 0.03225 -0.00630 41 14 C 1S -0.00366 0.00944 -0.00556 -0.04248 0.00029 42 1PX 0.01235 0.43136 -0.14638 0.08584 -0.01626 43 1PY -0.00201 -0.00094 0.28670 0.01211 -0.00545 44 1PZ -0.00396 -0.25688 -0.23405 0.15977 0.01147 45 15 C 1S 0.00368 0.00828 -0.00555 0.04248 0.00020 46 1PX -0.01244 0.43039 -0.14638 -0.08651 -0.01608 47 1PY -0.00190 0.00203 -0.28620 0.01250 0.00540 48 1PZ 0.00402 -0.25836 -0.23467 -0.15935 0.01174 49 16 H 1S -0.00045 0.00743 0.04747 -0.30449 -0.00321 50 17 H 1S 0.00003 0.01281 0.02853 -0.20443 -0.00184 51 18 H 1S -0.00008 0.01482 0.02854 0.20443 -0.00220 52 19 H 1S 0.00039 0.00596 0.04751 0.30447 -0.00373 53 20 H 1S 0.00850 0.27391 -0.03889 0.04489 -0.01233 54 21 H 1S 0.00798 -0.27455 -0.03378 -0.05454 0.01124 55 22 H 1S -0.00859 0.27291 -0.03862 -0.04512 -0.01225 56 23 H 1S -0.00794 -0.27366 -0.03351 0.05477 0.01119 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 0.07329 0.00217 0.00289 0.00078 -0.01149 2 1PX 0.13668 0.01491 0.11670 0.36464 0.09046 3 1PY 0.03633 -0.00394 -0.00805 -0.00998 0.00660 4 1PZ 0.14905 -0.00911 -0.11728 -0.29498 -0.05934 5 2 C 1S -0.07328 0.00217 -0.00287 0.00078 0.01147 6 1PX -0.13664 0.01488 -0.11482 0.36544 -0.08966 7 1PY 0.03661 0.00393 -0.00816 0.01034 0.00650 8 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0.00791 0.21934 -0.00924 0.02791 35 1PY 0.00259 -0.00245 0.06200 -0.10960 0.13368 36 1PZ 0.00384 0.01757 0.37998 -0.01775 0.07656 37 13 C 1S -0.00123 -0.02014 -0.36139 -0.07191 -0.29863 38 1PX -0.00045 -0.00367 0.07199 -0.04348 0.12255 39 1PY -0.00401 -0.00886 0.17141 -0.37650 0.03903 40 1PZ 0.00293 0.00627 0.12583 -0.08784 0.17665 41 14 C 1S -0.00780 -0.00664 0.06779 -0.17887 0.15379 42 1PX -0.01056 0.00557 -0.05500 -0.05128 -0.07173 43 1PY 0.00178 -0.00171 0.04245 -0.06473 -0.00612 44 1PZ 0.00513 -0.01248 -0.10333 -0.04681 0.08567 45 15 C 1S 0.00780 -0.00666 0.06780 -0.17894 -0.15339 46 1PX 0.01047 0.00553 -0.05532 -0.04823 0.07154 47 1PY 0.00178 0.00175 -0.04222 0.06487 -0.00607 48 1PZ -0.00512 -0.01251 -0.10323 -0.04848 -0.08555 49 16 H 1S -0.00083 0.01984 0.10761 0.39385 -0.18721 50 17 H 1S -0.00408 0.02097 0.28718 0.18478 0.28342 51 18 H 1S 0.00418 0.02098 0.28722 0.18480 -0.28384 52 19 H 1S 0.00096 0.01987 0.10764 0.39392 0.18664 53 20 H 1S 0.01212 -0.00329 -0.01173 0.18041 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0.15107 36 1PZ 0.00180 -0.08436 -0.14714 -0.07336 -0.38471 37 13 C 1S 0.06979 -0.21467 0.20648 0.13987 0.14312 38 1PX 0.02826 0.00955 0.03428 -0.07344 -0.03753 39 1PY -0.00570 -0.21021 0.28085 0.09581 -0.30516 40 1PZ -0.07975 0.01370 0.06033 -0.11897 -0.06986 41 14 C 1S -0.01398 0.22638 -0.09109 0.38231 -0.07653 42 1PX -0.39852 0.06642 -0.02375 0.12374 0.05755 43 1PY 0.00361 0.14362 -0.12560 0.02312 0.05363 44 1PZ 0.24063 0.09675 -0.02641 0.17019 0.10343 45 15 C 1S 0.01523 0.22625 0.09118 -0.38209 0.07628 46 1PX 0.39859 0.06666 0.02370 -0.12399 -0.05756 47 1PY 0.00383 -0.14374 -0.12571 0.02334 0.05401 48 1PZ -0.24091 0.09616 0.02622 -0.16992 -0.10342 49 16 H 1S 0.04205 0.33145 0.37160 0.15673 -0.15074 50 17 H 1S -0.07223 -0.24296 0.26721 -0.01716 0.32739 51 18 H 1S 0.07106 -0.24269 -0.26739 0.01768 -0.32758 52 19 H 1S -0.04511 0.33156 -0.37135 -0.15684 0.15073 53 20 H 1S 0.36814 -0.23149 0.11440 -0.34153 -0.00972 54 21 H 1S 0.34108 -0.21580 -0.10319 0.30918 0.01478 55 22 H 1S -0.36954 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0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.120632 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.260987 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.261049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867350 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859818 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867348 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851433 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862488 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.851357 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862465 Mulliken charges: 1 1 C -0.017801 2 C -0.017755 3 H 0.191563 4 H 0.191555 5 O -0.403002 6 O -0.402986 7 C 0.198142 8 H 0.131996 9 H 0.129013 10 C -0.120619 11 C -0.177684 12 C -0.177682 13 C -0.120632 14 C -0.260987 15 C -0.261049 16 H 0.132650 17 H 0.140186 18 H 0.140182 19 H 0.132652 20 H 0.148567 21 H 0.137512 22 H 0.148643 23 H 0.137535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.173761 2 C 0.173800 5 O -0.403002 6 O -0.402986 7 C 0.459151 10 C 0.012031 11 C -0.037498 12 C -0.037500 13 C 0.012020 14 C 0.025115 15 C 0.025107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2391 Y= -0.0003 Z= 0.3944 Tot= 0.4612 N-N= 3.617870879637D+02 E-N=-6.474823183569D+02 KE=-3.714471819018D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181810 -1.009052 2 O -1.071364 -0.858227 3 O -1.071137 -1.114388 4 O -0.979094 -0.925786 5 O -0.952699 -0.998356 6 O -0.949683 -0.984773 7 O -0.886481 -0.795768 8 O -0.813322 -0.718472 9 O -0.797136 -0.824490 10 O -0.760617 -0.785300 11 O -0.659851 -0.595854 12 O -0.639945 -0.585716 13 O -0.630511 -0.636382 14 O -0.588085 -0.652110 15 O -0.583027 -0.459975 16 O -0.577081 -0.509531 17 O -0.567027 -0.600577 18 O -0.534150 -0.496594 19 O -0.511674 -0.531434 20 O -0.507445 -0.438661 21 O -0.495154 -0.324222 22 O -0.483286 -0.508371 23 O -0.470433 -0.379388 24 O -0.466817 -0.436558 25 O -0.451551 -0.428860 26 O -0.427179 -0.445185 27 O -0.416831 -0.443096 28 O -0.414498 -0.447731 29 O -0.322166 -0.378347 30 O -0.322068 -0.259155 31 V 0.021108 -0.299153 32 V 0.029792 -0.254009 33 V 0.048934 -0.179868 34 V 0.070660 -0.142409 35 V 0.079814 -0.258059 36 V 0.099430 -0.125475 37 V 0.148259 -0.216102 38 V 0.151852 -0.098805 39 V 0.154064 -0.223900 40 V 0.168929 -0.200637 41 V 0.171699 -0.217101 42 V 0.172950 -0.268137 43 V 0.179981 -0.240940 44 V 0.182762 -0.195034 45 V 0.200152 -0.274937 46 V 0.204475 -0.224117 47 V 0.206036 -0.250963 48 V 0.210518 -0.214739 49 V 0.216809 -0.251406 50 V 0.220903 -0.256697 51 V 0.222264 -0.250880 52 V 0.229731 -0.263691 53 V 0.232583 -0.243018 54 V 0.238070 -0.260327 55 V 0.240838 -0.189515 56 V 0.242254 -0.228701 Total kinetic energy from orbitals=-3.714471819018D+01 1|1| IMPERIAL COLLEGE-CHWS-149|SP|RPM6|ZDO|C9H12O2|AMS1015|12-Feb-2018 |0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint|| Title Card Required||0,1|C,0,1.152761,-0.671433,-1.187215|C,0,1.15319, 0.672989,-1.186241|H,0,0.622422,-1.447682,-1.695078|H,0,0.623341,1.450 304,-1.692985|O,0,2.080014,-1.166312,-0.253632|O,0,2.080783,1.165936,- 0.251989|C,0,2.715857,-0.00082,0.347761|H,0,3.777406,-0.00097,0.067771 |H,0,2.496869,-0.001505,1.422764|C,0,-1.745363,-1.420477,0.347576|C,0, -2.416622,-0.729921,-0.586256|C,0,-2.415393,0.731874,-0.585694|C,0,-1. 743483,1.420574,0.349038|C,0,-0.940906,0.770311,1.435487|C,0,-0.940849 ,-0.772407,1.433896|H,0,-1.743746,-2.509351,0.367278|H,0,-2.992497,-1. 221177,-1.367154|H,0,-2.99,1.224699,-1.366534|H,0,-1.740067,2.509429,0 .369613|H,0,0.108583,1.134085,1.353365|H,0,-1.308311,-1.140125,2.41453 |H,0,0.10851,-1.135995,1.348964|H,0,-1.310368,1.136019,2.416138||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0585505|RMSD=2.422e-009|Dipole=0.1 096316,-0.0001057,0.1446065|PG=C01 [X(C9H12O2)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." 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 Mon Feb 12 18:21:38 2018.