Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. 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=H:\3rd year\Transition States\Ex 2\energy-calc-pop.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 -1.74448 -1.42036 0.34796 C -2.41596 -0.73048 -0.5862 C -2.41591 0.73132 -0.58583 C -1.7443 1.42069 0.34863 H -1.742 -2.50923 0.36782 H -2.99114 -1.2223 -1.36725 H -2.99115 1.22358 -1.36656 H -1.74174 2.50955 0.36905 C -0.94103 -0.7715 1.4346 H 0.10835 -1.13537 1.35125 H -1.30977 -1.13829 2.41511 C -0.94073 0.77122 1.43482 H 0.10875 1.13472 1.35119 H -1.30898 1.13786 2.41557 C 2.7158 -0.00031 0.3478 C 1.15302 0.67219 -1.18668 C 1.1529 -0.67224 -1.1868 H 2.49678 -0.00039 1.42279 H 0.62301 1.44906 -1.69392 H 0.62275 -1.44892 -1.69419 H 3.77735 -0.00038 0.06784 O 2.08025 -1.16632 -0.2529 O 2.08046 1.16593 -0.25268 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744476 -1.420364 0.347962 2 6 0 -2.415956 -0.730475 -0.586203 3 6 0 -2.415910 0.731321 -0.585826 4 6 0 -1.744296 1.420688 0.348629 5 1 0 -1.741999 -2.509234 0.367824 6 1 0 -2.991142 -1.222296 -1.367251 7 1 0 -2.991145 1.223581 -1.366562 8 1 0 -1.741744 2.509547 0.369046 9 6 0 -0.941027 -0.771503 1.434601 10 1 0 0.108346 -1.135367 1.351249 11 1 0 -1.309774 -1.138288 2.415113 12 6 0 -0.940734 0.771216 1.434818 13 1 0 0.108748 1.134717 1.351189 14 1 0 -1.308980 1.137858 2.415568 15 6 0 2.715795 -0.000307 0.347796 16 6 0 1.153016 0.672186 -1.186675 17 6 0 1.152895 -0.672236 -1.186798 18 1 0 2.496779 -0.000388 1.422793 19 1 0 0.623005 1.449063 -1.693921 20 1 0 0.622746 -1.448924 -1.694188 21 1 0 3.777352 -0.000375 0.067835 22 8 0 2.080250 -1.166318 -0.252902 23 8 0 2.080456 1.165930 -0.252684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439781 1.461796 0.000000 4 C 2.841052 2.439783 1.341454 0.000000 5 H 1.089054 2.127997 3.444532 3.929970 0.000000 6 H 2.129639 1.087549 2.181315 3.388840 2.495406 7 H 3.388838 2.181316 1.087549 2.129639 4.301438 8 H 3.929969 3.444533 2.127996 1.089053 5.018781 9 C 1.499111 2.502149 2.918199 2.574933 2.190726 10 H 2.126207 3.207765 3.688991 3.312242 2.505676 11 H 2.131114 3.224569 3.704674 3.317759 2.501540 12 C 2.574933 2.918198 2.502147 1.499111 3.541448 13 H 3.312000 3.688707 3.207593 2.126189 4.203647 14 H 3.318004 3.704955 3.224738 2.131133 4.205002 15 C 4.680874 5.266913 5.267003 4.680987 5.115373 16 C 3.889645 3.881441 3.619634 3.363306 4.573731 17 C 3.363026 3.619503 3.881689 3.889933 3.764548 18 H 4.599982 5.357617 5.357654 4.600000 5.037311 19 H 4.243567 3.900347 3.313311 3.126808 5.050956 20 H 3.126489 3.313232 3.900688 4.243897 3.311823 21 H 5.708364 6.270397 6.270498 5.708490 6.070223 22 O 3.879962 4.529560 4.891557 4.656350 4.098574 23 O 4.656157 4.891350 4.529589 3.880104 5.338822 6 7 8 9 10 6 H 0.000000 7 H 2.445877 0.000000 8 H 4.301439 2.495405 0.000000 9 C 3.500937 4.003731 3.541447 0.000000 10 H 4.123666 4.749524 4.203921 1.113790 0.000000 11 H 4.140089 4.765134 4.204722 1.109914 1.772817 12 C 4.003730 3.500935 2.190726 1.542719 2.177754 13 H 4.749184 4.123518 2.505810 2.177765 2.270084 14 H 4.765471 4.140234 2.501413 2.177922 2.882558 15 C 6.083073 6.083263 5.115611 3.892073 3.015637 16 C 4.560232 4.184551 3.765076 3.652443 3.286281 17 C 4.184277 4.560647 4.574203 3.356501 2.783389 18 H 6.276518 6.276616 5.037384 3.523247 2.645356 19 H 4.506099 3.635944 3.312476 4.143037 4.027060 20 H 3.635717 4.506643 5.051459 3.562809 3.104450 21 H 7.026028 7.026245 6.070491 4.972503 4.049316 22 O 5.192680 5.715847 5.339142 3.483053 2.542177 23 O 5.715504 5.192801 4.098911 3.966098 3.428963 11 12 13 14 15 11 H 0.000000 12 C 2.177929 0.000000 13 H 2.882827 1.113795 0.000000 14 H 2.276146 1.109911 1.772813 0.000000 15 C 4.666263 3.891924 3.015256 4.665824 0.000000 16 C 4.723984 3.356460 2.783017 4.387987 2.291097 17 C 4.388132 3.652356 3.285833 4.723802 2.291097 18 H 4.095041 3.523069 2.645049 4.094509 1.097081 19 H 5.226297 3.562831 3.104186 4.551628 3.263288 20 H 4.551646 4.142966 4.026626 5.226194 3.263287 21 H 5.716941 4.972357 4.048961 5.716485 1.097853 22 O 4.314088 3.965953 3.428511 4.890485 1.457511 23 O 4.890830 3.482966 2.541853 4.313772 1.457512 16 17 18 19 20 16 C 0.000000 17 C 1.344422 0.000000 18 H 3.011209 3.011207 0.000000 19 H 1.068526 2.244519 3.914824 0.000000 20 H 2.244519 1.068526 3.914821 2.897987 0.000000 21 H 2.985511 2.985511 1.864344 3.892886 3.892886 22 O 2.260927 1.405797 2.083469 3.322697 2.069176 23 O 1.405798 2.260927 2.083470 2.069177 3.322697 21 22 23 21 H 0.000000 22 O 2.083855 0.000000 23 O 2.083856 2.332248 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 1.742635 1.420531 0.146826 2 6 0 2.313945 0.730982 -0.851985 3 6 0 2.314113 -0.730814 -0.852003 4 6 0 1.742864 -1.420521 0.146734 5 1 0 1.742097 2.509396 0.167134 6 1 0 2.805179 1.223089 -1.688216 7 1 0 2.805544 -1.222788 -1.688198 8 1 0 1.742568 -2.509386 0.167009 9 6 0 1.055999 0.771271 1.310582 10 1 0 0.003590 1.135003 1.336344 11 1 0 1.524167 1.137857 2.247781 12 6 0 1.055914 -0.771448 1.310408 13 1 0 0.003455 -1.135081 1.335708 14 1 0 1.523696 -1.138289 2.247696 15 6 0 -2.693548 -0.000180 0.607734 16 6 0 -1.297832 -0.672047 -1.080371 17 6 0 -1.297884 0.672375 -1.080139 18 1 0 -2.364488 -0.000345 1.654303 19 1 0 -0.823052 -1.448715 -1.639941 20 1 0 -0.823168 1.449272 -1.639444 21 1 0 -3.778373 -0.000195 0.439104 22 8 0 -2.123701 1.166079 -0.055176 23 8 0 -2.123605 -1.166169 -0.055573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406783 0.7571816 0.7189579 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.293103520814 2.684414652988 0.277461079804 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 4.372722912047 1.381356014922 -1.610018393068 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 4.373039300564 -1.381038162124 -1.610053132505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.293535299965 -2.684395694873 0.277287762534 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 3.292085859905 4.742070265011 0.315838083542 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 5.301019552016 2.311304039538 -3.190266703075 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 5.301710617882 -2.310733776778 -3.190231064931 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 3.292975521894 -4.742051594624 0.315601796515 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 1.995548979168 1.457491460305 2.476640808484 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 0.006784938678 2.144844578177 2.525325043212 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 2.880258872230 2.150237759949 4.247691124611 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 1.995388049194 -1.457825008127 2.476311978390 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 0.006528752665 -2.144992373039 2.524122528831 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 2.879367942077 -2.151055070874 4.247530117007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -5.090068122878 -0.000340364656 1.148451001878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -2.452546891465 -1.269984944162 -2.041604611004 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -2.452646223017 1.270604424247 -2.041167528693 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 -4.468234940130 -0.000651838086 3.126179264355 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 -1.555343478484 -2.737674883557 -3.099039512595 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 47 - 47 -1.555561385546 2.738726843381 -3.098100504184 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 48 - 48 -7.140090383213 -0.000369337215 0.829786773353 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 O22 Shell 22 SP 6 bf 49 - 52 -4.013212956918 2.203570676238 -0.104268019541 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 O23 Shell 23 SP 6 bf 53 - 56 -4.013032395124 -2.203739286613 -0.105018323154 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 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 361.7884769861 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) = -0.585502920169E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 0.01342 0.00673 0.36774 -0.01287 0.06419 2 1PX -0.00408 -0.00216 0.00236 -0.00337 0.11632 3 1PY -0.00449 0.00029 -0.11758 0.00430 -0.03047 4 1PZ 0.00191 0.00048 -0.00798 -0.00604 -0.20006 5 2 C 1S 0.00835 0.00217 0.35557 -0.00855 0.40537 6 1PX -0.00340 -0.00117 -0.06067 -0.00222 0.01029 7 1PY -0.00099 0.00218 -0.04486 0.00114 -0.07200 8 1PZ 0.00352 0.00095 0.10401 -0.00592 -0.01730 9 3 C 1S 0.00835 -0.00365 0.35555 -0.00857 0.40534 10 1PX -0.00340 0.00143 -0.06068 -0.00221 0.01028 11 1PY 0.00099 0.00199 0.04485 -0.00113 0.07203 12 1PZ 0.00352 -0.00138 0.10400 -0.00593 -0.01731 13 4 C 1S 0.01342 -0.00825 0.36771 -0.01291 0.06414 14 1PX -0.00408 0.00215 0.00235 -0.00337 0.11633 15 1PY 0.00449 -0.00020 0.11758 -0.00430 0.03050 16 1PZ 0.00191 -0.00045 -0.00798 -0.00604 -0.20004 17 5 H 1S 0.00463 0.00350 0.11780 -0.00341 0.01213 18 6 H 1S 0.00203 0.00092 0.10758 -0.00174 0.17954 19 7 H 1S 0.00203 -0.00137 0.10757 -0.00175 0.17953 20 8 H 1S 0.00463 -0.00399 0.11778 -0.00342 0.01211 21 9 C 1S 0.02420 0.00654 0.36371 -0.02441 -0.39664 22 1PX -0.00621 -0.00238 0.04161 -0.00420 0.03853 23 1PY -0.00329 0.00433 -0.05159 0.00407 0.07257 24 1PZ -0.00375 -0.00151 -0.07209 -0.00316 -0.06505 25 10 H 1S 0.02260 0.00996 0.13798 -0.00804 -0.18559 26 11 H 1S 0.00798 0.00247 0.13819 -0.01240 -0.18732 27 12 C 1S 0.02420 -0.00806 0.36368 -0.02442 -0.39667 28 1PX -0.00621 0.00221 0.04164 -0.00420 0.03852 29 1PY 0.00329 0.00411 0.05162 -0.00406 -0.07254 30 1PZ -0.00375 0.00182 -0.07207 -0.00316 -0.06506 31 13 H 1S 0.02262 -0.01054 0.13794 -0.00804 -0.18559 32 14 H 1S 0.00799 -0.00304 0.13818 -0.01241 -0.18734 33 15 C 1S 0.33042 0.00005 -0.02301 -0.42724 0.00294 34 1PX 0.12760 -0.00001 -0.00175 0.01766 -0.00433 35 1PY 0.00003 0.24724 0.00051 0.00000 0.00000 36 1PZ -0.14976 0.00001 0.01334 -0.02679 -0.01505 37 16 C 1S 0.29910 -0.15413 0.01033 0.46531 -0.00893 38 1PX -0.11358 0.09073 0.02013 0.03773 -0.01112 39 1PY 0.07631 0.11713 0.00272 0.12857 -0.00597 40 1PZ 0.14120 -0.11271 -0.00547 -0.04648 -0.00081 41 17 C 1S 0.29910 0.15409 0.01098 0.46531 -0.00893 42 1PX -0.11357 -0.09083 0.01976 0.03774 -0.01112 43 1PY -0.07636 0.11709 -0.00223 -0.12855 0.00597 44 1PZ 0.14117 0.11277 -0.00500 -0.04653 -0.00081 45 18 H 1S 0.10205 0.00000 -0.00078 -0.19753 -0.01229 46 19 H 1S 0.06380 -0.06228 0.01273 0.18853 -0.00306 47 20 H 1S 0.06380 0.06223 0.01299 0.18854 -0.00305 48 21 H 1S 0.10192 0.00002 -0.01005 -0.19306 0.00428 49 22 O 1S 0.47964 0.62809 -0.03296 -0.14056 0.02566 50 1PX 0.04119 0.03950 0.00892 0.17220 -0.01009 51 1PY -0.21730 -0.09051 0.01169 0.05824 -0.00298 52 1PZ -0.05409 -0.05199 0.00116 -0.20945 -0.00571 53 23 O 1S 0.47964 -0.62795 -0.03558 -0.14056 0.02567 54 1PX 0.04117 -0.03953 0.00876 0.17220 -0.01009 55 1PY 0.21732 -0.09048 -0.01207 -0.05816 0.00298 56 1PZ -0.05401 0.05195 0.00137 -0.20947 -0.00571 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 -0.46964 -0.00907 0.01860 -0.02480 0.36062 2 1PX -0.01395 0.00008 0.02042 -0.15986 -0.00706 3 1PY 0.00190 0.00063 -0.00197 0.01557 0.14668 4 1PZ 0.02746 -0.00882 -0.02039 0.27691 0.01336 5 2 C 1S -0.26652 0.00600 0.03307 -0.28311 -0.21070 6 1PX 0.05485 -0.00098 0.00133 -0.00244 -0.11722 7 1PY -0.18186 -0.00275 0.02120 -0.17946 0.24170 8 1PZ -0.09484 -0.00585 0.00504 0.00432 0.20512 9 3 C 1S 0.26656 0.00599 -0.03306 0.28311 -0.21070 10 1PX -0.05483 -0.00098 -0.00133 0.00249 -0.11718 11 1PY -0.18186 0.00275 0.02121 -0.17946 -0.24174 12 1PZ 0.09482 -0.00585 -0.00504 -0.00432 0.20510 13 4 C 1S 0.46965 -0.00907 -0.01862 0.02480 0.36061 14 1PX 0.01395 0.00008 -0.02042 0.15991 -0.00703 15 1PY 0.00191 -0.00063 -0.00196 0.01562 -0.14668 16 1PZ -0.02749 -0.00881 0.02039 -0.27688 0.01336 17 5 H 1S -0.21525 -0.00386 0.00615 0.00261 0.25234 18 6 H 1S -0.11430 0.00437 0.01824 -0.17633 -0.15811 19 7 H 1S 0.11432 0.00436 -0.01824 0.17633 -0.15811 20 8 H 1S 0.21525 -0.00386 -0.00617 -0.00261 0.25234 21 9 C 1S -0.23119 -0.01865 -0.02208 0.35683 -0.14488 22 1PX -0.04254 -0.00805 0.00811 -0.01539 0.09676 23 1PY -0.13960 0.00223 -0.01188 0.19642 0.16511 24 1PZ 0.07283 -0.00187 -0.00217 0.02832 -0.16290 25 10 H 1S -0.10486 0.00065 -0.01960 0.20125 -0.08945 26 11 H 1S -0.10530 -0.01069 -0.01115 0.20536 -0.09049 27 12 C 1S 0.23115 -0.01864 0.02208 -0.35683 -0.14488 28 1PX 0.04256 -0.00805 -0.00811 0.01542 0.09679 29 1PY -0.13960 -0.00223 -0.01187 0.19642 -0.16509 30 1PZ -0.07285 -0.00187 0.00217 -0.02827 -0.16291 31 13 H 1S 0.10483 0.00067 0.01960 -0.20125 -0.08944 32 14 H 1S 0.10528 -0.01068 0.01115 -0.20537 -0.09050 33 15 C 1S -0.00002 0.47910 0.00000 0.00001 0.00973 34 1PX 0.00000 -0.08352 -0.00001 -0.00001 -0.01338 35 1PY 0.01070 -0.00002 0.29933 0.02505 0.00001 36 1PZ 0.00000 0.09809 0.00005 0.00000 -0.01028 37 16 C 1S 0.01002 0.21572 0.35510 0.03112 0.00144 38 1PX 0.00759 0.09865 0.00702 -0.00344 -0.00131 39 1PY -0.00787 0.21920 -0.26059 -0.02271 -0.00228 40 1PZ -0.00186 -0.12547 -0.00595 -0.00337 -0.00722 41 17 C 1S -0.00999 0.21571 -0.35510 -0.03110 0.00143 42 1PX -0.00760 0.09867 -0.00700 0.00344 -0.00131 43 1PY -0.00788 -0.21915 -0.26060 -0.02272 0.00227 44 1PZ 0.00186 -0.12554 0.00587 0.00336 -0.00722 45 18 H 1S -0.00001 0.25176 0.00000 0.00000 -0.00743 46 19 H 1S 0.01347 0.07720 0.26959 0.02424 0.00524 47 20 H 1S -0.01346 0.07720 -0.26959 -0.02424 0.00523 48 21 H 1S -0.00001 0.25001 0.00000 0.00001 0.01284 49 22 O 1S 0.01695 -0.36626 0.13416 0.00445 0.00192 50 1PX -0.00839 -0.09960 -0.25628 -0.01465 -0.01230 51 1PY -0.00382 -0.17186 -0.06517 -0.00424 -0.00203 52 1PZ 0.00325 0.11642 0.31012 0.03389 -0.00381 53 23 O 1S -0.01696 -0.36627 -0.13416 -0.00446 0.00192 54 1PX 0.00841 -0.09962 0.25629 0.01463 -0.01228 55 1PY -0.00382 0.17182 -0.06505 -0.00422 0.00203 56 1PZ -0.00326 0.11647 -0.31014 -0.03390 -0.00383 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 0.00593 0.01401 -0.02293 0.23799 -0.00097 2 1PX 0.01549 -0.01703 -0.02406 -0.03818 0.01705 3 1PY -0.02273 0.13763 -0.32148 0.20809 0.00905 4 1PZ 0.01280 -0.03374 -0.00230 0.07156 0.01566 5 2 C 1S -0.00048 0.01381 -0.03429 -0.23565 -0.00182 6 1PX 0.00292 0.04099 -0.16711 -0.09657 0.01525 7 1PY -0.00999 0.07922 -0.17560 -0.11090 0.00402 8 1PZ 0.02731 -0.10726 0.26239 0.16895 -0.00651 9 3 C 1S -0.00050 0.01386 -0.03426 0.23565 -0.00161 10 1PX 0.00291 0.04103 -0.16715 0.09651 0.01534 11 1PY 0.01000 -0.07923 0.17554 -0.11088 -0.00412 12 1PZ 0.02731 -0.10728 0.26237 -0.16903 -0.00667 13 4 C 1S 0.00594 0.01396 -0.02296 -0.23799 -0.00119 14 1PX 0.01548 -0.01698 -0.02412 0.03795 0.01709 15 1PY 0.02272 -0.13760 0.32150 0.20808 -0.00886 16 1PZ 0.01281 -0.03379 -0.00231 -0.07166 0.01561 17 5 H 1S -0.01257 0.09531 -0.22089 0.26603 0.00606 18 6 H 1S -0.01603 0.09464 -0.24858 -0.27133 0.00879 19 7 H 1S -0.01604 0.09468 -0.24855 0.27135 0.00905 20 8 H 1S -0.01255 0.09526 -0.22091 -0.26602 0.00581 21 9 C 1S 0.00600 -0.02211 -0.02242 -0.19195 0.00552 22 1PX 0.03512 -0.12734 0.05429 0.10237 0.06494 23 1PY -0.01263 0.07290 -0.13141 -0.06664 -0.00057 24 1PZ -0.00115 0.02799 -0.20328 -0.17387 0.04126 25 10 H 1S -0.02787 0.10632 -0.06851 -0.17255 -0.04365 26 11 H 1S 0.00883 -0.01314 -0.13990 -0.17653 0.04547 27 12 C 1S 0.00599 -0.02209 -0.02240 0.19196 0.00570 28 1PX 0.03512 -0.12737 0.05427 -0.10295 0.06485 29 1PY 0.01262 -0.07290 0.13144 -0.06667 0.00049 30 1PZ -0.00115 0.02799 -0.20326 0.17352 0.04143 31 13 H 1S -0.02787 0.10635 -0.06843 0.17287 -0.04350 32 14 H 1S 0.00882 -0.01310 -0.13993 0.17622 0.04564 33 15 C 1S -0.11673 -0.01876 -0.00105 0.00004 -0.14580 34 1PX 0.18228 0.43448 0.16936 -0.00019 0.22011 35 1PY 0.00005 -0.00003 -0.00002 -0.00109 0.00006 36 1PZ -0.28510 0.31598 0.14343 -0.00003 -0.23736 37 16 C 1S -0.10247 -0.01326 0.00312 -0.00043 0.02212 38 1PX -0.18011 0.13514 0.07697 0.00454 0.19980 39 1PY 0.28378 0.03117 0.00381 0.00044 0.21394 40 1PZ 0.19040 0.14282 0.03924 0.00437 -0.26076 41 17 C 1S -0.10247 -0.01326 0.00312 0.00038 0.02213 42 1PX -0.18009 0.13515 0.07696 -0.00474 0.19983 43 1PY -0.28386 -0.03120 -0.00382 0.00060 -0.21383 44 1PZ 0.19030 0.14280 0.03924 -0.00417 -0.26085 45 18 H 1S -0.20862 0.27315 0.11930 -0.00002 -0.19733 46 19 H 1S -0.29581 -0.02916 0.00707 -0.00111 0.05598 47 20 H 1S -0.29581 -0.02915 0.00706 0.00104 0.05600 48 21 H 1S -0.15521 -0.31806 -0.12384 0.00016 -0.20834 49 22 O 1S -0.18734 -0.01991 0.01357 0.00269 0.17365 50 1PX -0.00006 0.28129 0.10446 -0.01483 -0.27884 51 1PY -0.33581 -0.03897 0.00838 -0.00058 0.02769 52 1PZ -0.05028 0.23105 0.10843 -0.01353 0.34477 53 23 O 1S -0.18734 -0.01991 0.01357 -0.00284 0.17365 54 1PX -0.00009 0.28130 0.10445 0.01492 -0.27881 55 1PY 0.33583 0.03891 -0.00841 -0.00054 -0.02784 56 1PZ -0.05016 0.23107 0.10845 0.01317 0.34476 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 -0.00621 0.00068 0.02683 -0.07510 -0.00437 2 1PX -0.01314 0.17575 -0.20315 -0.00966 -0.00576 3 1PY 0.00348 -0.01179 0.03268 0.45991 -0.00307 4 1PZ -0.00820 0.09079 0.35644 0.03197 -0.00627 5 2 C 1S -0.00343 0.00067 0.00518 -0.02932 -0.00163 6 1PX -0.00636 0.10513 0.10477 0.16471 -0.01222 7 1PY -0.00179 -0.00604 -0.34868 0.02498 -0.00019 8 1PZ -0.00696 0.08511 -0.18139 -0.28000 -0.00437 9 3 C 1S 0.00343 0.00092 0.00518 0.02932 -0.00164 10 1PX 0.00635 0.10527 0.10468 -0.16477 -0.01215 11 1PY -0.00178 0.00594 0.34871 0.02492 0.00017 12 1PZ 0.00697 0.08485 -0.18138 0.27998 -0.00447 13 4 C 1S 0.00621 0.00041 0.02683 0.07510 -0.00439 14 1PX 0.01313 0.17573 -0.20323 0.00958 -0.00575 15 1PY 0.00350 0.01200 -0.03273 0.45991 0.00290 16 1PZ 0.00818 0.09080 0.35639 -0.03195 -0.00625 17 5 H 1S 0.00042 -0.00656 0.04749 0.30448 -0.00352 18 6 H 1S -0.00006 -0.01400 0.02854 0.20443 -0.00206 19 7 H 1S 0.00006 -0.01363 0.02853 -0.20443 -0.00198 20 8 H 1S -0.00043 -0.00683 0.04749 -0.30448 -0.00341 21 9 C 1S -0.00367 -0.00897 -0.00556 -0.04248 0.00025 22 1PX -0.01241 0.43097 0.14638 -0.08611 0.01619 23 1PY -0.00196 0.00140 0.28647 0.01229 -0.00543 24 1PZ -0.00399 0.25748 -0.23434 0.15960 0.01157 25 10 H 1S 0.00855 -0.27350 -0.03878 0.04498 -0.01230 26 11 H 1S -0.00797 0.27402 -0.03362 0.05468 0.01121 27 12 C 1S 0.00367 -0.00876 -0.00555 0.04248 0.00024 28 1PX 0.01238 0.43080 0.14636 0.08623 0.01616 29 1PY -0.00194 -0.00157 -0.28643 0.01233 0.00542 30 1PZ 0.00398 0.25774 -0.23440 -0.15952 0.01163 31 13 H 1S -0.00854 -0.27332 -0.03873 -0.04503 -0.01229 32 14 H 1S 0.00795 0.27418 -0.03367 -0.05464 0.01122 33 15 C 1S 0.00000 0.03482 0.00483 0.00002 0.07684 34 1PX -0.00002 0.07706 0.00551 0.00006 0.25774 35 1PY 0.37482 -0.00002 0.00000 -0.00566 0.00006 36 1PZ 0.00007 0.16733 0.00620 -0.00004 -0.30338 37 16 C 1S -0.19625 0.01780 0.00014 0.00393 -0.03873 38 1PX -0.20514 -0.02411 0.00532 -0.00271 0.06941 39 1PY 0.13671 -0.02661 -0.00476 -0.00104 -0.43485 40 1PZ 0.25401 0.02407 0.00640 -0.00164 -0.07015 41 17 C 1S 0.19625 0.01781 0.00014 -0.00394 -0.03874 42 1PX 0.20512 -0.02410 0.00532 0.00273 0.06938 43 1PY 0.13683 0.02660 0.00476 -0.00089 0.43487 44 1PZ -0.25394 0.02407 0.00639 0.00161 -0.07000 45 18 H 1S 0.00000 0.13723 0.00428 -0.00001 -0.12652 46 19 H 1S -0.33252 0.00172 0.00160 0.00069 0.26610 47 20 H 1S 0.33251 0.00174 0.00161 -0.00060 0.26610 48 21 H 1S 0.00001 -0.05327 -0.00212 -0.00003 -0.12138 49 22 O 1S -0.08613 -0.01055 -0.00202 0.00310 -0.13874 50 1PX -0.23448 0.09639 0.00945 0.01044 0.00991 51 1PY -0.12818 0.01233 -0.00349 0.01045 -0.33299 52 1PZ 0.27538 -0.00454 0.00360 0.00934 -0.00916 53 23 O 1S 0.08612 -0.01055 -0.00202 -0.00316 -0.13874 54 1PX 0.23450 0.09640 0.00946 -0.01043 0.00988 55 1PY -0.12806 -0.01233 0.00348 0.01058 0.33299 56 1PZ -0.27544 -0.00455 0.00360 -0.00934 -0.00905 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 0.00005 0.01880 -0.00173 -0.00347 -0.00164 2 1PX -0.00782 -0.04839 0.11117 0.00363 -0.19653 3 1PY -0.00706 -0.04540 -0.00743 -0.00789 -0.00048 4 1PZ -0.00691 0.09841 0.08662 0.00353 -0.06903 5 2 C 1S -0.00064 -0.06575 0.00541 -0.00560 0.00516 6 1PX -0.00816 0.12632 0.06520 0.00389 -0.06566 7 1PY -0.00098 0.26792 0.00132 0.02493 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0.000000 0.000000 0.000000 0.000000 13 H 0.851390 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862479 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.801858 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.017780 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017775 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870987 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808441 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808442 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868004 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.402994 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.402995 Mulliken charges: 1 1 C -0.120628 2 C -0.177682 3 C -0.177686 4 C -0.120620 5 H 0.132651 6 H 0.140183 7 H 0.140184 8 H 0.132651 9 C -0.261013 10 H 0.148600 11 H 0.137526 12 C -0.261022 13 H 0.148610 14 H 0.137521 15 C 0.198142 16 C -0.017780 17 C -0.017775 18 H 0.129013 19 H 0.191559 20 H 0.191558 21 H 0.131996 22 O -0.402994 23 O -0.402995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012024 2 C -0.037499 3 C -0.037502 4 C 0.012031 9 C 0.025113 12 C 0.025109 15 C 0.459151 16 C 0.173780 17 C 0.173783 22 O -0.402994 23 O -0.402995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2391 Y= 0.0000 Z= 0.3944 Tot= 0.4612 N-N= 3.617884769861D+02 E-N=-6.474850825176D+02 KE=-3.714474692739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181809 -1.009053 2 O -1.071363 -0.858130 3 O -1.071137 -1.114486 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 -0.718472 9 O -0.797136 -0.824491 10 O -0.760617 -0.785300 11 O -0.659851 -0.595855 12 O -0.639945 -0.585717 13 O -0.630511 -0.636383 14 O -0.588084 -0.652112 15 O -0.583026 -0.459975 16 O -0.577081 -0.509532 17 O -0.567027 -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 -0.379392 24 O -0.466817 -0.436560 25 O -0.451550 -0.428856 26 O -0.427179 -0.445186 27 O -0.416831 -0.443097 28 O -0.414498 -0.447731 29 O -0.322165 -0.378851 30 O -0.322068 -0.258652 31 V 0.021108 -0.299154 32 V 0.029793 -0.254010 33 V 0.048934 -0.179868 34 V 0.070660 -0.142410 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 0.154065 -0.223900 40 V 0.168930 -0.200638 41 V 0.171700 -0.217101 42 V 0.172950 -0.268138 43 V 0.179981 -0.240940 44 V 0.182762 -0.195034 45 V 0.200151 -0.274937 46 V 0.204476 -0.224117 47 V 0.206036 -0.250963 48 V 0.210519 -0.214739 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 -0.260326 55 V 0.240838 -0.189515 56 V 0.242254 -0.228702 Total kinetic energy from orbitals=-3.714474692739D+01 1|1| IMPERIAL COLLEGE-CHWS-261|SP|RPM6|ZDO|C9H12O2|AC4515|12-Feb-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,-1.744476,-1.420364,0.347962|C,0,-2.415956 ,-0.730475,-0.586203|C,0,-2.41591,0.731321,-0.585826|C,0,-1.744296,1.4 20688,0.348629|H,0,-1.741999,-2.509234,0.367824|H,0,-2.991142,-1.22229 6,-1.367251|H,0,-2.991145,1.223581,-1.366562|H,0,-1.741744,2.509547,0. 369046|C,0,-0.941027,-0.771503,1.434601|H,0,0.108346,-1.135367,1.35124 9|H,0,-1.309774,-1.138288,2.415113|C,0,-0.940734,0.771216,1.434818|H,0 ,0.108748,1.134717,1.351189|H,0,-1.30898,1.137858,2.415568|C,0,2.71579 5,-0.000307,0.347796|C,0,1.153016,0.672186,-1.186675|C,0,1.152895,-0.6 72236,-1.186798|H,0,2.496779,-0.000388,1.422793|H,0,0.623005,1.449063, -1.693921|H,0,0.622746,-1.448924,-1.694188|H,0,3.777352,-0.000375,0.06 7835|O,0,2.08025,-1.166318,-0.252902|O,0,2.080456,1.16593,-0.252684||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0585503|RMSD=1.833e-009|Dipole =0.1096246,-0.0000563,0.1446134|PG=C01 [X(C9H12O2)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 15:31:42 2018.