Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Transition Strucutures Laboratory Wr ite Up\Exercise 2\mhardst_exosinglepointenergy_attempt1.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 -2.25558 -0.73183 -0.6258 C -1.66392 -1.42033 0.35959 C -1.66085 1.42114 0.35859 C -2.25545 0.72939 -0.62693 H -2.77219 -1.2234 -1.446 H -2.77938 1.2211 -1.44136 C 1.08697 -0.67274 -1.24124 H 0.5948 -1.44991 -1.78213 C 1.08881 0.67195 -1.24172 H 0.59352 1.45246 -1.78105 H -1.66846 2.51046 0.37996 H -1.66416 -2.50959 0.38055 C -0.93907 0.7726 1.50089 H 0.11165 1.12936 1.48654 H -1.37436 1.14761 2.44365 C -0.95104 -0.77001 1.50891 H 0.10195 -1.14491 1.50621 H -1.40159 -1.12741 2.46499 O 1.94914 -1.1663 -0.24733 O 1.9499 1.16544 -0.24592 C 2.55383 -0.0011 0.3846 H 2.28879 -0.00143 1.44758 H 3.62799 -0.00103 0.15525 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255575 -0.731829 -0.625798 2 6 0 -1.663923 -1.420327 0.359586 3 6 0 -1.660854 1.421141 0.358586 4 6 0 -2.255453 0.729386 -0.626933 5 1 0 -2.772188 -1.223404 -1.445998 6 1 0 -2.779381 1.221104 -1.441358 7 6 0 1.086970 -0.672743 -1.241240 8 1 0 0.594802 -1.449910 -1.782127 9 6 0 1.088813 0.671949 -1.241715 10 1 0 0.593517 1.452464 -1.781050 11 1 0 -1.668461 2.510456 0.379960 12 1 0 -1.664163 -2.509592 0.380547 13 6 0 -0.939065 0.772604 1.500890 14 1 0 0.111652 1.129361 1.486540 15 1 0 -1.374358 1.147606 2.443654 16 6 0 -0.951040 -0.770010 1.508905 17 1 0 0.101951 -1.144906 1.506206 18 1 0 -1.401587 -1.127412 2.464993 19 8 0 1.949135 -1.166303 -0.247333 20 8 0 1.949903 1.165444 -0.245920 21 6 0 2.553834 -0.001099 0.384598 22 1 0 2.288785 -0.001432 1.447575 23 1 0 3.627992 -0.001029 0.155245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339800 0.000000 3 C 2.440898 2.841470 0.000000 4 C 1.461215 2.438113 1.342878 0.000000 5 H 1.086859 2.127713 3.388983 2.179741 0.000000 6 H 2.180243 3.385972 2.128595 1.086083 2.444523 7 C 3.399245 3.269394 3.807142 3.676293 3.903621 8 H 3.158700 3.112820 4.232443 3.769318 3.391299 9 C 3.678978 3.810425 3.268474 3.400790 4.305975 10 H 3.771348 4.234535 3.108249 3.157762 4.312830 11 H 3.445093 3.930838 1.089551 2.128521 4.300470 12 H 2.126720 1.089467 3.930796 3.443199 2.493645 13 C 2.918787 2.576226 1.498812 2.502474 4.003566 14 H 3.678283 3.305087 2.121130 3.198427 4.738335 15 H 3.705449 3.319860 2.122360 3.221761 4.764977 16 C 2.502044 1.500683 2.574531 2.917445 3.500514 17 H 3.205308 2.123418 3.317998 3.690611 4.120964 18 H 3.230909 2.141812 3.316518 3.706318 4.145312 19 O 4.244006 3.672474 4.482636 4.627774 4.871442 20 O 4.629255 4.484706 3.669928 4.245037 5.426318 21 C 4.968428 4.450203 4.448262 4.968505 5.762953 22 H 5.048125 4.338304 4.336964 5.048542 5.956461 23 H 5.980005 5.482748 5.480493 5.979986 6.709731 6 7 8 9 10 6 H 0.000000 7 C 4.309916 0.000000 8 H 4.316891 1.067135 0.000000 9 C 3.912078 1.344693 2.244633 0.000000 10 H 3.397846 2.247531 2.902374 1.070236 0.000000 11 H 2.492744 4.511479 5.047918 3.689512 3.302402 12 H 4.298970 3.684147 3.301970 4.509192 5.046534 13 C 3.499248 3.703123 4.250943 3.412375 3.685397 14 H 4.115711 3.411687 4.191689 2.933845 3.318695 15 H 4.131926 4.790642 5.336844 4.458184 4.670503 16 C 4.001427 3.424360 3.699025 3.715664 4.260147 17 H 4.752706 2.956630 3.339021 3.438885 4.218296 18 H 4.761662 4.487293 4.703999 4.814507 5.353978 19 O 5.429942 1.405269 2.066457 2.260115 3.323842 20 O 4.878350 2.261470 3.322094 1.405924 2.068523 21 C 5.768109 2.290446 3.260607 2.290016 3.262778 22 H 5.960439 3.020719 3.924110 3.020870 3.925782 23 H 6.715443 2.976267 3.879808 2.975202 3.881999 11 12 13 14 15 11 H 0.000000 12 H 5.020050 0.000000 13 C 2.192859 3.543127 0.000000 14 H 2.510128 4.197466 1.109724 0.000000 15 H 2.490520 4.208978 1.104043 1.767661 0.000000 16 C 3.542692 2.192688 1.542681 2.176563 2.174903 17 H 4.214791 2.499727 2.181877 2.274373 2.883385 18 H 4.201508 2.514813 2.180248 2.887955 2.275281 19 O 5.196061 3.905711 3.893243 3.413610 4.862221 20 O 3.910670 5.192285 3.398795 2.526240 4.276077 21 C 4.912810 4.907551 3.747675 2.908001 4.581477 22 H 4.807201 4.801584 3.319788 2.453593 3.966242 23 H 5.866044 5.860935 4.823617 3.926165 5.619580 16 17 18 19 20 16 C 0.000000 17 H 1.117741 0.000000 18 H 1.115721 1.783313 0.000000 19 O 3.413566 2.547046 4.311098 0.000000 20 O 3.903955 3.438399 4.882491 2.331748 0.000000 21 C 3.760244 2.928827 4.608902 1.456948 1.457089 22 H 3.330306 2.468444 3.990215 2.084466 2.084314 23 H 4.836451 3.945442 5.648039 2.082905 2.082685 21 22 23 21 C 0.000000 22 H 1.095523 0.000000 23 H 1.098371 1.861073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117963 -0.730049 -0.926565 2 6 0 -1.655372 -1.419744 0.124812 3 6 0 -1.651180 1.421722 0.126992 4 6 0 -2.117174 0.731167 -0.926243 5 1 0 -2.527340 -1.220615 -1.805779 6 1 0 -2.534182 1.223891 -1.799685 7 6 0 1.275499 -0.671996 -1.116079 8 1 0 0.855091 -1.448425 -1.715406 9 6 0 1.277870 0.672695 -1.115000 10 1 0 0.854724 1.453948 -1.711653 11 1 0 -1.661027 2.511020 0.148306 12 1 0 -1.658641 -2.509028 0.144507 13 6 0 -1.079237 0.771779 1.350468 14 1 0 -0.034951 1.128045 1.468913 15 1 0 -1.629664 1.146116 2.231271 16 6 0 -1.092680 -0.770836 1.355399 17 1 0 -0.047868 -1.146234 1.484970 18 1 0 -1.660181 -1.128908 2.246780 19 8 0 2.005446 -1.166891 -0.021987 20 8 0 2.006867 1.164853 -0.018202 21 6 0 2.526161 -0.002564 0.682212 22 1 0 2.129348 -0.003756 1.703343 23 1 0 3.620651 -0.002797 0.589968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7695578 0.8156170 0.7846282 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.002369807684 -1.379591979082 -1.750953888692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.128198989220 -2.682927572384 0.235859858597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.120278723524 2.686664804862 0.239980826701 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -4.000879050443 1.381704565262 -1.750344985230 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 -4.775981115333 -2.306627527932 -3.412428374397 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 -4.788910583037 2.312818992698 -3.400912113861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.410343174597 -1.269887980136 -2.109083791913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 1.615888600135 -2.737125632691 -3.241647615304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 2.414824076266 1.271209408679 -2.107043924397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.615193536583 2.747562649386 -3.234556321537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.138886913959 4.745140139616 0.280258253990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.134377014920 -4.741375507863 0.273079465974 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -2.039462317877 1.458451467024 2.552015384103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.066047771226 2.131696489077 2.775842532383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -3.079618317484 2.165844454224 4.216490962225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -2.064866327557 -1.456668121570 2.561332454346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.090458344242 -2.166068623249 2.806186934077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -3.137286944465 -2.133326879645 4.245798694066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.789742907561 -2.205104580792 -0.041549603132 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.792429233126 2.201253084659 -0.034397179567 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.773752109703 -0.004845288830 1.289193527358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 4.023883723442 -0.007097353122 3.218851910577 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 6.842039153443 -0.005285054382 1.114877168153 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 364.9128079160 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) = -0.577220448472E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -- -1.18066 -1.07079 -1.07015 -0.97836 -0.95246 Alpha occ. eigenvalues -- -0.94886 -0.88541 -0.81210 -0.79698 -0.76010 Alpha occ. eigenvalues -- -0.65909 -0.63962 -0.63011 -0.58768 -0.58209 Alpha occ. eigenvalues -- -0.57583 -0.56526 -0.53358 -0.51107 -0.50638 Alpha occ. eigenvalues -- -0.49398 -0.48276 -0.46988 -0.46609 -0.45058 Alpha occ. eigenvalues -- -0.42659 -0.41647 -0.41375 -0.32152 -0.32028 Alpha virt. eigenvalues -- 0.02191 0.03158 0.05038 0.07216 0.08045 Alpha virt. eigenvalues -- 0.10087 0.14860 0.15339 0.15424 0.17023 Alpha virt. eigenvalues -- 0.17219 0.17366 0.18058 0.18316 0.20058 Alpha virt. eigenvalues -- 0.20564 0.20726 0.21102 0.21734 0.22147 Alpha virt. eigenvalues -- 0.22259 0.23003 0.23311 0.23798 0.24139 Alpha virt. eigenvalues -- 0.24288 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18066 -1.07079 -1.07015 -0.97836 -0.95246 1 1 C 1S 0.01034 0.35389 -0.04131 0.04034 0.46739 2 1PX 0.00399 0.04882 -0.00671 0.00476 0.00541 3 1PY 0.00131 0.04483 -0.00215 0.00606 0.00832 4 1PZ 0.00424 0.10878 -0.01291 -0.00623 0.01659 5 2 C 1S 0.01513 0.36332 -0.04696 0.00089 0.21599 6 1PX 0.00435 -0.00233 -0.00207 -0.00610 -0.09285 7 1PY 0.00524 0.11697 -0.01235 0.00037 0.03008 8 1PZ 0.00167 -0.00956 0.00096 -0.02920 -0.20512 9 3 C 1S 0.01539 0.36744 -0.03033 -0.00429 -0.09303 10 1PX 0.00446 -0.00083 0.00257 -0.00626 -0.08730 11 1PY -0.00527 -0.11687 0.01237 -0.00024 -0.02773 12 1PZ 0.00181 -0.00736 0.00112 -0.02928 -0.18848 13 4 C 1S 0.01036 0.35425 -0.03401 0.03773 0.29413 14 1PX 0.00401 0.04912 -0.00365 0.00424 -0.02414 15 1PY -0.00129 -0.04449 0.00735 -0.00783 -0.12656 16 1PZ 0.00427 0.10914 -0.01012 -0.00728 -0.04909 17 5 H 1S 0.00268 0.10737 -0.01298 0.01933 0.20570 18 6 H 1S 0.00268 0.10766 -0.00994 0.01822 0.13174 19 7 C 1S 0.29851 -0.00908 -0.15429 0.46132 -0.05640 20 1PX 0.10123 -0.02911 -0.07766 -0.03195 0.00706 21 1PY 0.07557 0.01427 0.11627 0.12574 -0.02309 22 1PZ 0.15061 -0.02011 -0.11839 -0.04866 0.00539 23 8 H 1S 0.06390 0.00528 -0.06361 0.18786 -0.01728 24 9 C 1S 0.29779 0.02328 0.15195 0.46026 -0.06273 25 1PX 0.10048 -0.01232 0.08219 -0.03206 0.01273 26 1PY -0.07658 0.01040 0.11644 -0.12621 0.01798 27 1PZ 0.15027 0.00519 0.12088 -0.04797 0.00720 28 10 H 1S 0.06327 0.01846 0.06047 0.18618 -0.02620 29 11 H 1S 0.00525 0.11794 -0.00822 -0.00186 -0.05853 30 12 H 1S 0.00516 0.11590 -0.01652 0.00047 0.08233 31 13 C 1S 0.02554 0.36483 -0.03083 -0.06776 -0.44826 32 1PX 0.00647 -0.03474 0.00608 -0.00294 -0.01770 33 1PY -0.00343 -0.04942 0.00946 0.01051 0.02031 34 1PZ -0.00397 -0.07502 0.00620 -0.01052 -0.03970 35 14 H 1S 0.02290 0.14012 -0.00468 -0.03432 -0.20893 36 15 H 1S 0.00838 0.14001 -0.01188 -0.03227 -0.21221 37 16 C 1S 0.02489 0.35789 -0.04477 -0.06432 -0.29068 38 1PX 0.00634 -0.03320 0.00136 -0.00354 -0.04182 39 1PY 0.00364 0.05323 -0.00131 -0.01247 -0.11472 40 1PZ -0.00395 -0.07563 0.00979 -0.01096 -0.08832 41 17 H 1S 0.02198 0.13449 -0.02362 -0.03252 -0.13594 42 18 H 1S 0.00799 0.13467 -0.01677 -0.03021 -0.13778 43 19 O 1S 0.48047 -0.10232 -0.61972 -0.13579 0.03259 44 1PX -0.03448 -0.00455 0.03427 -0.15270 0.02455 45 1PY 0.21771 -0.02151 -0.08831 -0.05749 0.00729 46 1PZ -0.05790 0.00922 0.05542 -0.22353 0.01986 47 20 O 1S 0.47873 0.02940 0.62928 -0.13245 0.04534 48 1PX -0.03433 -0.01177 -0.03200 -0.15177 0.03026 49 1PY -0.21723 0.00254 -0.09169 0.05775 -0.01016 50 1PZ -0.05816 -0.00236 -0.05578 -0.22239 0.02162 51 21 C 1S 0.33168 -0.01925 0.00334 -0.42566 0.04978 52 1PX -0.11537 0.00007 -0.00001 -0.01428 0.00893 53 1PY 0.00008 0.02598 0.24646 0.00108 0.00365 54 1PZ -0.15923 0.01623 -0.00153 -0.03201 -0.01197 55 22 H 1S 0.10231 0.00398 0.00012 -0.20063 0.00689 56 23 H 1S 0.10302 -0.00884 0.00146 -0.19140 0.02644 6 7 8 9 10 O O O O O Eigenvalues -- -0.94886 -0.88541 -0.81210 -0.79698 -0.76010 1 1 C 1S -0.11996 0.00557 -0.00073 -0.28721 -0.20835 2 1PX -0.04558 0.00231 -0.00285 0.00398 0.09566 3 1PY 0.19637 0.00375 0.00006 0.17905 -0.24308 4 1PZ -0.10144 -0.00810 0.00600 0.00685 0.21634 5 2 C 1S -0.42386 -0.01301 0.01557 -0.02274 0.35969 6 1PX -0.02045 0.00117 -0.00338 0.13216 0.00406 7 1PY 0.00787 -0.00072 0.00026 -0.01552 -0.14592 8 1PZ -0.04102 -0.00956 0.01288 0.29415 0.01173 9 3 C 1S 0.46260 -0.01276 -0.01512 0.03025 0.36204 10 1PX -0.04256 0.00113 0.00349 -0.13223 0.00564 11 1PY -0.01138 0.00072 0.00026 -0.01556 0.14630 12 1PZ -0.09696 -0.00967 -0.01267 -0.28941 0.01592 13 4 C 1S 0.38490 0.00579 0.00027 0.28182 -0.21218 14 1PX 0.03804 0.00233 0.00301 -0.00234 0.09663 15 1PY 0.14841 -0.00360 0.00030 0.18206 0.24043 16 1PZ 0.08737 -0.00801 -0.00560 -0.00095 0.21663 17 5 H 1S -0.04925 0.00492 -0.00291 -0.17950 -0.15718 18 6 H 1S 0.16817 0.00498 0.00250 0.17524 -0.15957 19 7 C 1S -0.02806 0.21827 -0.35493 0.01191 0.00068 20 1PX 0.01099 -0.08609 0.00612 -0.00194 0.00132 21 1PY 0.00128 0.21936 0.26251 -0.00858 -0.00080 22 1PZ 0.00447 -0.13472 0.00745 0.00250 -0.00474 23 8 H 1S -0.01994 0.07853 -0.27114 0.00679 0.00320 24 9 C 1S -0.00839 0.21769 0.35730 -0.01168 0.00053 25 1PX -0.00443 -0.08635 -0.00585 0.00220 0.00132 26 1PY 0.01433 -0.21931 0.26027 -0.00880 0.00070 27 1PZ -0.00057 -0.13482 -0.00609 -0.00276 -0.00472 28 10 H 1S 0.00688 0.07760 0.27062 -0.00675 0.00310 29 11 H 1S 0.20653 -0.00558 -0.00607 0.00029 0.25280 30 12 H 1S -0.19968 -0.00569 0.00625 0.00364 0.25130 31 13 C 1S 0.08595 -0.01993 -0.02132 -0.35303 -0.14223 32 1PX -0.04328 0.01040 0.00417 -0.01502 -0.08016 33 1PY 0.15557 0.00199 -0.01208 -0.19778 0.16668 34 1PZ -0.09438 0.00035 -0.00073 -0.03144 -0.17206 35 14 H 1S 0.03742 0.00272 -0.00870 -0.20141 -0.08804 36 15 H 1S 0.03788 -0.01142 -0.01323 -0.20581 -0.08888 37 16 C 1S -0.34808 -0.02010 0.02170 0.36140 -0.14746 38 1PX 0.02239 0.01008 -0.00413 0.01169 -0.07989 39 1PY 0.10679 -0.00206 -0.01204 -0.19539 -0.16314 40 1PZ 0.05094 0.00054 0.00033 0.02797 -0.17123 41 17 H 1S -0.15973 0.00234 0.00896 0.20369 -0.08957 42 18 H 1S -0.15886 -0.01129 0.01300 0.20494 -0.09222 43 19 O 1S 0.03002 -0.36705 0.13255 -0.01086 -0.00164 44 1PX 0.01670 0.08974 0.22843 -0.01692 0.01280 45 1PY 0.00641 0.17089 0.06532 -0.00378 0.00476 46 1PZ 0.00931 0.12203 0.33227 -0.00689 -0.00205 47 20 O 1S -0.00440 -0.36703 -0.13388 0.01080 -0.00156 48 1PX 0.00049 0.08961 -0.22870 0.01754 0.01295 49 1PY 0.00128 -0.17129 0.06526 -0.00409 -0.00480 50 1PZ 0.00248 0.12193 -0.33313 0.00662 -0.00195 51 21 C 1S 0.01453 0.47662 -0.00064 0.00028 0.01387 52 1PX 0.00300 0.07701 -0.00046 0.00032 0.01616 53 1PY -0.01040 -0.00008 -0.30026 0.01235 0.00008 54 1PZ -0.00440 0.10441 -0.00105 -0.00019 -0.01082 55 22 H 1S 0.00106 0.25171 -0.00057 -0.00010 -0.00850 56 23 H 1S 0.00794 0.24907 -0.00047 0.00031 0.01604 11 12 13 14 15 O O O O O Eigenvalues -- -0.65909 -0.63962 -0.63011 -0.58768 -0.58209 1 1 C 1S -0.00149 -0.01023 -0.03310 0.23451 -0.00996 2 1PX 0.00623 0.02277 0.14411 -0.08244 -0.01363 3 1PY -0.01877 0.07396 0.17693 -0.11118 -0.00002 4 1PZ -0.03543 0.10400 0.27775 -0.17965 0.00203 5 2 C 1S -0.00360 -0.01455 -0.02518 -0.23823 0.00642 6 1PX 0.01824 -0.02571 0.02746 -0.03343 -0.02540 7 1PY -0.03501 0.13093 0.32410 0.20500 -0.01294 8 1PZ -0.01363 0.03261 -0.00221 -0.07305 0.01900 9 3 C 1S -0.00418 -0.01112 -0.02247 0.23880 -0.00727 10 1PX 0.01793 -0.02458 0.02966 0.02319 -0.02793 11 1PY 0.03441 -0.12829 -0.32282 0.20854 0.00100 12 1PZ -0.01446 0.03565 -0.00138 0.07810 0.01589 13 4 C 1S -0.00066 -0.01411 -0.03533 -0.23494 0.00377 14 1PX 0.00606 0.02383 0.14603 0.07635 -0.01908 15 1PY 0.01922 -0.07600 -0.17821 -0.10989 0.00647 16 1PZ -0.03554 0.10559 0.27841 0.17727 -0.00853 17 5 H 1S 0.02217 -0.08601 -0.24947 0.27294 -0.00213 18 6 H 1S 0.02268 -0.08951 -0.25191 -0.27001 0.01411 19 7 C 1S 0.10204 0.01428 0.00542 0.01071 0.02768 20 1PX -0.16375 0.14188 -0.08189 -0.01832 -0.17870 21 1PY -0.28222 -0.04605 -0.00114 -0.00204 0.20650 22 1PZ -0.20242 -0.13200 0.02631 -0.01625 -0.28362 23 8 H 1S 0.29462 0.03860 0.01251 0.01808 0.06573 24 9 C 1S 0.10222 0.01442 0.00527 -0.00863 0.01882 25 1PX -0.16258 0.14261 -0.08210 0.00727 -0.17134 26 1PY 0.28327 0.04589 0.00129 -0.01128 -0.21169 27 1PZ -0.20015 -0.13090 0.02604 0.00488 -0.27182 28 10 H 1S 0.29369 0.03760 0.01279 -0.01455 0.05069 29 11 H 1S 0.02071 -0.08767 -0.22157 0.26672 -0.00268 30 12 H 1S 0.02149 -0.09127 -0.22367 -0.26379 0.01259 31 13 C 1S -0.00696 0.02399 -0.02247 -0.18949 0.01106 32 1PX 0.04183 -0.13546 -0.02831 -0.10058 -0.08982 33 1PY 0.01767 -0.06975 -0.13214 -0.06724 0.00207 34 1PZ 0.01004 -0.03084 -0.21248 -0.17436 0.05007 35 14 H 1S 0.03468 -0.11271 -0.06360 -0.17997 -0.05321 36 15 H 1S -0.00751 0.02272 -0.14561 -0.16634 0.06417 37 16 C 1S -0.00708 0.02552 -0.02375 0.19282 0.00055 38 1PX 0.04093 -0.13136 -0.02785 0.07087 -0.09268 39 1PY -0.01830 0.07145 0.13217 -0.06520 0.00333 40 1PZ 0.01003 -0.02964 -0.20999 0.19016 0.03839 41 17 H 1S 0.03415 -0.10932 -0.06664 0.16510 -0.06111 42 18 H 1S -0.00757 0.02394 -0.14291 0.18434 0.05310 43 19 O 1S 0.18616 0.02232 0.01806 -0.00216 0.17103 44 1PX -0.01085 0.29637 -0.10497 -0.00325 0.25054 45 1PY -0.33440 -0.05081 -0.01623 0.00351 -0.02612 46 1PZ 0.05340 -0.20856 0.09572 0.03532 0.37218 47 20 O 1S 0.18607 0.02235 0.01811 0.01065 0.17492 48 1PX -0.01283 0.29604 -0.10478 0.00686 0.23943 49 1PY 0.33452 0.05100 0.01614 0.00496 0.03113 50 1PZ 0.05144 -0.20940 0.09590 -0.01360 0.36027 51 21 C 1S 0.11470 0.02681 0.00235 -0.00249 -0.14071 52 1PX 0.14918 0.46632 -0.16085 -0.01059 -0.20121 53 1PY -0.00210 -0.00025 -0.00004 -0.01771 -0.00806 54 1PZ 0.30600 -0.27191 0.12800 -0.00037 -0.24721 55 22 H 1S 0.21746 -0.26511 0.11399 0.00031 -0.19471 56 23 H 1S 0.14573 0.32877 -0.10983 -0.00870 -0.20472 16 17 18 19 20 O O O O O Eigenvalues -- -0.57583 -0.56526 -0.53358 -0.51107 -0.50638 1 1 C 1S 0.01627 0.00585 0.00517 0.03040 -0.00393 2 1PX -0.01289 0.10617 -0.08586 0.13575 0.01660 3 1PY -0.00811 -0.00871 0.34913 0.02841 -0.00250 4 1PZ -0.00100 -0.08513 -0.19085 0.29649 -0.01020 5 2 C 1S -0.00424 -0.00745 0.02705 0.07442 -0.00327 6 1PX -0.01698 0.18133 0.16319 -0.00393 0.01369 7 1PY 0.01451 -0.01122 -0.03492 0.45919 0.00663 8 1PZ 0.00277 -0.06733 0.37584 -0.03308 -0.00180 9 3 C 1S 0.00420 0.00697 0.02709 -0.07486 -0.00452 10 1PX 0.01545 0.18352 0.16507 0.00330 0.01360 11 1PY 0.01512 0.01845 0.03078 0.46058 -0.00075 12 1PZ -0.00203 -0.06814 0.37464 0.03581 -0.00113 13 4 C 1S -0.01639 -0.00642 0.00515 -0.02966 -0.00407 14 1PX 0.01192 0.11320 -0.08509 -0.13818 0.01447 15 1PY -0.00774 0.00286 -0.34935 0.02037 0.00294 16 1PZ 0.00060 -0.07065 -0.18869 -0.29229 -0.01446 17 5 H 1S 0.01375 0.02596 0.02865 -0.20612 0.00122 18 6 H 1S -0.01330 0.00706 0.02631 0.20183 0.00429 19 7 C 1S -0.19464 -0.01423 0.00093 0.00536 -0.04060 20 1PX 0.17501 -0.01209 -0.00872 0.00298 -0.06842 21 1PY 0.14161 0.03985 -0.00202 0.00184 -0.43487 22 1PZ 0.26479 -0.04998 0.00775 0.00052 -0.07304 23 8 H 1S -0.33035 -0.00078 0.00019 -0.00140 0.26601 24 9 C 1S 0.19728 -0.01492 0.00100 -0.00490 -0.03819 25 1PX -0.18362 -0.01239 -0.00859 -0.00184 -0.06599 26 1PY 0.13160 -0.04023 0.00208 -0.00347 0.43552 27 1PZ -0.27879 -0.04899 0.00752 -0.00046 -0.07072 28 10 H 1S 0.33353 -0.00173 0.00032 -0.00166 0.26649 29 11 H 1S 0.01386 0.01433 0.04568 0.30530 -0.00190 30 12 H 1S -0.01351 0.00252 0.04912 -0.30440 -0.00559 31 13 C 1S -0.01127 0.00800 -0.00646 -0.04333 0.00343 32 1PX 0.00590 0.44794 -0.12582 0.07248 -0.01786 33 1PY -0.00434 -0.00488 0.28889 0.01713 -0.01191 34 1PZ -0.00871 -0.21874 -0.24564 0.16784 0.00063 35 14 H 1S -0.00031 0.26854 -0.04037 0.04634 -0.01527 36 15 H 1S -0.01316 -0.27514 -0.02983 0.05531 0.00592 37 16 C 1S 0.01169 0.01484 -0.00611 0.04153 0.00389 38 1PX -0.01064 0.44706 -0.12407 -0.06231 -0.01813 39 1PY -0.00433 -0.00610 -0.28848 0.00743 0.01244 40 1PZ 0.01124 -0.20331 -0.24524 -0.16778 -0.00192 41 17 H 1S -0.00238 0.27152 -0.03714 -0.03956 -0.01560 42 18 H 1S 0.01636 -0.26334 -0.03271 -0.05665 0.00490 43 19 O 1S 0.09141 0.01911 -0.00040 -0.00457 -0.13705 44 1PX -0.20887 0.12141 -0.01300 0.01007 -0.01248 45 1PY -0.13029 0.00673 -0.00089 0.01477 0.32695 46 1PZ -0.28170 0.01720 0.00525 -0.00745 -0.00714 47 20 O 1S -0.08172 0.01907 -0.00039 0.00629 -0.14122 48 1PX 0.22088 0.11929 -0.01216 -0.00871 -0.01122 49 1PY -0.12635 -0.00667 0.00075 0.01885 -0.33810 50 1PZ 0.29880 0.01826 0.00481 0.00748 -0.01027 51 21 C 1S -0.00320 -0.04764 0.00594 -0.00076 0.07837 52 1PX -0.00295 0.08840 -0.00155 0.00194 -0.23291 53 1PY 0.37464 -0.00002 0.00007 -0.00913 0.00373 54 1PZ -0.00391 -0.17793 0.00960 0.00101 -0.32080 55 22 H 1S -0.00402 -0.14876 0.00474 0.00008 -0.12811 56 23 H 1S -0.00369 0.04711 0.00171 0.00103 -0.11827 21 22 23 24 25 O O O O O Eigenvalues -- -0.49398 -0.48276 -0.46988 -0.46609 -0.45058 1 1 C 1S 0.00124 -0.06616 0.00461 0.00279 -0.00520 2 1PX -0.01125 -0.10754 -0.07381 -0.03642 -0.07274 3 1PY -0.00183 -0.26629 -0.00262 0.00958 -0.00049 4 1PZ -0.00735 -0.20564 0.01660 0.01659 0.07405 5 2 C 1S -0.00111 0.01983 0.00040 0.00600 0.00160 6 1PX -0.01057 0.03546 -0.13339 -0.01668 -0.19427 7 1PY -0.01061 0.04865 0.01133 -0.00054 0.00261 8 1PZ 0.00810 0.10297 0.07903 0.01538 0.04711 9 3 C 1S 0.00108 0.01792 0.00054 0.00641 -0.00107 10 1PX 0.01063 0.03651 0.12796 -0.02250 0.18952 11 1PY -0.01070 -0.04208 0.01021 -0.00037 0.00084 12 1PZ -0.00796 0.10822 -0.07428 0.01771 -0.04445 13 4 C 1S -0.00137 -0.06635 -0.00538 0.00258 0.00507 14 1PX 0.01130 -0.11346 0.06496 -0.03849 0.06468 15 1PY -0.00139 0.26678 0.00094 -0.00974 0.00246 16 1PZ 0.00682 -0.21376 -0.01663 0.01894 -0.07196 17 5 H 1S 0.00868 0.21782 0.01518 -0.00210 -0.02951 18 6 H 1S -0.00831 0.22494 -0.01208 -0.00291 0.03103 19 7 C 1S 0.07243 0.00247 -0.00094 0.00175 0.01169 20 1PX 0.12593 -0.00836 0.12371 0.38922 -0.09995 21 1PY 0.03204 0.00702 -0.00885 -0.01542 -0.00510 22 1PZ 0.15725 0.01053 -0.10847 -0.26015 0.05445 23 8 H 1S -0.08560 -0.00423 0.01102 0.00350 0.01328 24 9 C 1S -0.07326 0.00249 0.00053 0.00290 -0.01134 25 1PX -0.12836 -0.00719 -0.11191 0.39100 0.10499 26 1PY 0.04091 -0.00694 -0.00752 0.01585 -0.00526 27 1PZ -0.15783 0.00957 0.10042 -0.26293 -0.05829 28 10 H 1S 0.09086 -0.00413 -0.01032 0.00394 -0.01336 29 11 H 1S -0.00713 -0.02346 0.00682 0.00285 -0.00276 30 12 H 1S 0.00701 -0.02777 -0.00788 0.00317 0.00064 31 13 C 1S -0.00116 0.08897 -0.01251 0.00428 0.01167 32 1PX 0.01500 -0.14460 0.27620 0.03414 0.33408 33 1PY -0.00167 -0.36556 -0.00731 -0.00128 0.01075 34 1PZ -0.01087 -0.28794 -0.12192 -0.02380 -0.18639 35 14 H 1S 0.01176 -0.16596 0.19707 0.02097 0.22433 36 15 H 1S -0.01321 -0.16806 -0.18983 -0.02771 -0.24127 37 16 C 1S 0.00136 0.08725 0.01396 0.00347 -0.01053 38 1PX -0.01639 -0.13770 -0.28292 0.04645 -0.33684 39 1PY -0.00118 0.36733 -0.00650 0.00064 0.00588 40 1PZ 0.01082 -0.29184 0.11768 -0.02956 0.18436 41 17 H 1S -0.01256 -0.16872 -0.19883 0.02936 -0.22234 42 18 H 1S 0.01377 -0.16898 0.19226 -0.03669 0.24572 43 19 O 1S -0.19652 0.00433 0.01644 -0.00564 0.00003 44 1PX -0.02691 -0.01748 0.44163 0.25424 -0.34378 45 1PY 0.59786 -0.00760 -0.06295 0.00696 0.02714 46 1PZ -0.15330 0.00716 -0.28862 -0.17631 0.24266 47 20 O 1S 0.19400 0.00446 -0.01693 -0.00454 -0.00003 48 1PX 0.02623 -0.01335 -0.43476 0.26346 0.34818 49 1PY 0.59147 0.00789 -0.06412 -0.00278 0.02813 50 1PZ 0.15499 0.00437 0.28258 -0.18107 -0.24415 51 21 C 1S 0.00089 0.00806 0.00003 -0.00460 -0.00032 52 1PX -0.00125 -0.00889 -0.00496 -0.33387 -0.00139 53 1PY -0.23251 -0.00008 0.01621 -0.00067 -0.00815 54 1PZ -0.00356 0.03184 0.00318 0.22926 0.00061 55 22 H 1S -0.00163 0.01927 0.00427 0.29517 0.00106 56 23 H 1S -0.00018 -0.00470 -0.00449 -0.30949 -0.00147 26 27 28 29 30 O O O O O Eigenvalues -- -0.42659 -0.41647 -0.41375 -0.32152 -0.32028 1 1 C 1S 0.03389 0.00899 0.00275 -0.00169 0.00295 2 1PX -0.13137 -0.03315 0.50080 -0.38387 0.02627 3 1PY 0.01515 0.34746 0.02416 0.00244 0.00061 4 1PZ -0.25605 0.04134 -0.22992 0.17543 -0.00997 5 2 C 1S 0.03204 0.00901 0.00334 0.00011 0.00328 6 1PX 0.13276 -0.04939 0.33616 -0.45631 0.01164 7 1PY 0.09913 -0.31242 -0.02948 0.00549 0.00102 8 1PZ 0.34816 -0.01524 -0.14643 0.19949 -0.00512 9 3 C 1S -0.03163 0.00958 0.00047 -0.00040 0.00328 10 1PX -0.14556 -0.04805 0.33300 0.45636 0.02492 11 1PY 0.10392 0.30925 0.03624 0.00920 -0.00073 12 1PZ -0.34280 -0.00664 -0.15559 -0.20355 -0.01093 13 4 C 1S -0.03423 0.01007 0.00386 0.00283 0.00310 14 1PX 0.12040 -0.03569 0.50071 0.38537 0.03737 15 1PY 0.01094 -0.34795 -0.02260 0.00184 -0.00051 16 1PZ 0.26021 0.03558 -0.22942 -0.17769 -0.01534 17 5 H 1S 0.23751 -0.14974 -0.01041 0.00052 -0.00112 18 6 H 1S -0.23833 -0.14449 -0.01344 -0.00237 -0.00112 19 7 C 1S 0.00149 0.00124 -0.00974 0.00951 -0.00012 20 1PX -0.01724 -0.00924 0.02251 0.00250 0.40088 21 1PY -0.00097 -0.00088 0.01834 -0.00698 -0.00648 22 1PZ 0.00709 0.00485 0.00620 -0.00867 -0.27020 23 8 H 1S 0.00317 0.00139 -0.01699 0.00461 -0.00073 24 9 C 1S -0.00118 0.00125 -0.00984 -0.00961 0.00106 25 1PX 0.01628 -0.00919 0.02301 -0.01455 0.40068 26 1PY -0.00053 0.00091 -0.01850 -0.00738 0.00578 27 1PZ -0.00703 0.00479 0.00617 0.01692 -0.27022 28 10 H 1S -0.00272 0.00143 -0.01716 -0.00460 -0.00140 29 11 H 1S 0.06464 0.28296 0.02715 0.00089 0.00025 30 12 H 1S -0.05981 0.28492 0.02491 -0.00007 0.00026 31 13 C 1S -0.00707 0.00323 0.00072 -0.00191 0.00253 32 1PX 0.18790 0.03806 -0.14019 -0.16087 -0.00526 33 1PY -0.03151 -0.39617 -0.04207 -0.00084 -0.00425 34 1PZ 0.34517 0.04271 0.06883 0.07147 -0.00209 35 14 H 1S 0.15951 -0.06801 -0.11699 -0.14521 -0.00140 36 15 H 1S 0.13757 -0.09740 0.09678 0.13843 0.00022 37 16 C 1S 0.00729 0.00086 0.00192 0.00259 0.00267 38 1PX -0.18718 0.03906 -0.15237 0.16167 -0.00042 39 1PY -0.02125 0.39688 0.04502 0.00204 0.00436 40 1PZ -0.34788 0.05095 0.06222 -0.06980 -0.00404 41 17 H 1S -0.16381 -0.07264 -0.12629 0.14373 0.00264 42 18 H 1S -0.14104 -0.08917 0.09968 -0.14093 -0.00369 43 19 O 1S 0.00234 0.00088 0.00254 -0.00315 0.00040 44 1PX -0.04903 -0.00897 0.03560 0.00959 -0.39789 45 1PY 0.00262 0.00023 -0.00393 -0.00445 0.00504 46 1PZ 0.03666 0.00562 -0.03475 -0.00267 0.26849 47 20 O 1S -0.00237 0.00086 0.00245 0.00323 0.00078 48 1PX 0.04774 -0.00879 0.03663 0.00158 -0.39815 49 1PY 0.00269 -0.00021 0.00401 -0.00445 -0.00563 50 1PZ -0.03545 0.00548 -0.03559 -0.00507 0.26814 51 21 C 1S -0.00001 0.00221 0.00234 0.00006 0.00231 52 1PX 0.00059 0.00231 -0.03186 -0.00156 0.10169 53 1PY -0.00005 0.00001 -0.00006 -0.00595 -0.00021 54 1PZ -0.00065 0.00080 0.04779 0.00130 -0.07215 55 22 H 1S -0.00074 -0.00219 0.04520 0.00241 -0.15801 56 23 H 1S 0.00064 0.00375 -0.03525 -0.00249 0.16658 31 32 33 34 35 V V V V V Eigenvalues -- 0.02191 0.03158 0.05038 0.07216 0.08045 1 1 C 1S -0.00184 -0.00155 -0.00049 0.00034 0.00890 2 1PX -0.37550 -0.01958 -0.00051 0.00324 0.50512 3 1PY 0.00677 0.00190 -0.00003 0.00044 0.00110 4 1PZ 0.16902 0.00764 0.00099 -0.00247 -0.22786 5 2 C 1S 0.00073 -0.00257 -0.00078 -0.00153 -0.00246 6 1PX 0.51169 -0.00217 -0.00357 -0.00297 -0.39357 7 1PY -0.00544 0.00025 -0.00047 -0.00036 0.00336 8 1PZ -0.22875 0.00072 0.00150 -0.00187 0.17946 9 3 C 1S 0.00040 0.00260 0.00078 -0.00155 0.00185 10 1PX 0.51263 0.00256 0.00419 -0.00409 0.38903 11 1PY 0.00884 0.00022 -0.00042 0.00035 0.00619 12 1PZ -0.23445 -0.00087 -0.00183 -0.00137 -0.18003 13 4 C 1S -0.00358 0.00157 0.00048 0.00037 -0.00983 14 1PX -0.37798 0.01920 0.00010 0.00474 -0.50077 15 1PY -0.00593 0.00195 -0.00004 -0.00045 -0.00034 16 1PZ 0.17327 -0.00760 -0.00079 -0.00319 0.22998 17 5 H 1S 0.00205 0.00054 -0.00051 -0.00057 -0.00545 18 6 H 1S 0.00150 -0.00058 0.00050 -0.00059 0.00694 19 7 C 1S 0.00223 -0.00933 -0.10306 0.14463 -0.00002 20 1PX 0.00728 -0.55798 -0.17266 0.16361 -0.01175 21 1PY -0.00028 -0.00595 0.15983 -0.09217 0.00123 22 1PZ 0.00219 0.38623 -0.22618 0.24445 0.00833 23 8 H 1S 0.00008 0.00526 0.12366 -0.01259 0.00090 24 9 C 1S 0.00207 0.01136 0.10265 0.14540 0.00048 25 1PX 0.00669 0.55823 0.17209 0.16252 0.01217 26 1PY 0.00006 -0.00474 0.15894 0.09138 0.00149 27 1PZ 0.00224 -0.38567 0.22582 0.24664 -0.00755 28 10 H 1S 0.00025 -0.00646 -0.12404 -0.01300 -0.00096 29 11 H 1S -0.00081 -0.00037 0.00042 0.00079 -0.00321 30 12 H 1S 0.00048 0.00036 -0.00044 0.00079 0.00304 31 13 C 1S -0.00072 0.00165 -0.00591 -0.00525 -0.00089 32 1PX -0.02392 0.00060 -0.01178 -0.01157 -0.00349 33 1PY -0.00014 0.00245 -0.00389 -0.00301 0.00232 34 1PZ 0.00990 -0.00170 -0.00076 -0.00250 -0.00010 35 14 H 1S -0.07862 0.00209 0.00393 0.00801 -0.06650 36 15 H 1S 0.07564 -0.00318 0.00289 0.00124 0.06424 37 16 C 1S 0.00033 -0.00169 0.00583 -0.00504 0.00223 38 1PX -0.02291 -0.00059 0.01143 -0.01110 0.00242 39 1PY 0.00432 0.00242 -0.00396 0.00305 0.00322 40 1PZ 0.00896 0.00164 0.00093 -0.00261 0.00120 41 17 H 1S -0.07779 -0.00206 -0.00394 0.00774 0.06684 42 18 H 1S 0.07663 0.00328 -0.00293 0.00133 -0.06729 43 19 O 1S -0.00098 -0.00693 0.19773 -0.16481 -0.00106 44 1PX 0.00142 0.15860 0.03158 0.07387 0.00242 45 1PY -0.00194 -0.01143 0.31943 -0.41352 -0.00196 46 1PZ 0.00633 -0.11535 0.01310 0.11892 -0.00499 47 20 O 1S -0.00073 0.00660 -0.19703 -0.16520 0.00060 48 1PX 0.00141 -0.15806 -0.03200 0.07432 -0.00231 49 1PY 0.00155 -0.01066 0.31856 0.41432 -0.00078 50 1PZ 0.00634 0.11570 -0.01235 0.12019 0.00536 51 21 C 1S 0.00384 0.00026 -0.00060 0.32298 0.00056 52 1PX -0.00147 -0.00029 0.00075 -0.27663 -0.00042 53 1PY -0.00036 -0.02566 0.67196 0.00171 -0.00432 54 1PZ 0.00653 -0.00045 0.00159 -0.36615 -0.00048 55 22 H 1S -0.00414 0.00002 0.00019 -0.09079 -0.00018 56 23 H 1S -0.00332 -0.00015 0.00036 -0.08132 -0.00017 36 37 38 39 40 V V V V V Eigenvalues -- 0.10087 0.14860 0.15339 0.15424 0.17023 1 1 C 1S 0.00021 0.03668 -0.00076 -0.01461 0.00584 2 1PX 0.00393 -0.00881 0.00272 0.04879 0.00050 3 1PY 0.00045 0.21145 -0.00401 -0.01327 0.00893 4 1PZ -0.00166 -0.01864 -0.00162 0.10603 0.00064 5 2 C 1S -0.00099 0.07342 -0.00071 0.18932 0.00346 6 1PX -0.00615 0.04140 -0.00185 0.16468 0.00400 7 1PY 0.00034 0.16832 -0.00278 0.15439 0.00231 8 1PZ 0.00191 0.08526 -0.00134 0.36541 0.00291 9 3 C 1S -0.00101 -0.07266 0.00132 0.18925 -0.00353 10 1PX -0.00619 -0.04567 0.00238 0.16756 -0.00416 11 1PY -0.00037 0.16747 -0.00328 -0.15373 0.00232 12 1PZ 0.00196 -0.08044 0.00253 0.36394 -0.00300 13 4 C 1S 0.00023 -0.03731 0.00072 -0.01529 -0.00588 14 1PX 0.00393 0.01107 -0.00254 0.04946 -0.00056 15 1PY -0.00046 0.21153 -0.00396 0.01599 0.00890 16 1PZ -0.00170 0.01923 0.00196 0.10519 -0.00069 17 5 H 1S -0.00034 0.07487 -0.00092 0.16627 0.00181 18 6 H 1S -0.00035 -0.07286 0.00144 0.16461 -0.00187 19 7 C 1S 0.13171 0.00288 0.30680 0.00196 0.44145 20 1PX 0.20126 0.00464 0.18541 -0.00130 -0.11619 21 1PY -0.11300 0.00015 -0.07554 -0.00079 0.45378 22 1PZ 0.29937 0.00234 0.29469 0.00039 -0.15512 23 8 H 1S 0.13392 0.00001 -0.09381 -0.00234 -0.20766 24 9 C 1S 0.13196 -0.00286 -0.30728 0.00287 -0.44440 25 1PX 0.20173 -0.00465 -0.18397 -0.00070 0.11933 26 1PY 0.11206 0.00017 -0.07534 0.00111 0.45003 27 1PZ 0.30109 -0.00232 -0.29430 0.00139 0.15669 28 10 H 1S 0.13452 -0.00001 0.09561 -0.00260 0.21271 29 11 H 1S -0.00003 -0.17417 0.00248 -0.00538 -0.00216 30 12 H 1S -0.00006 0.17456 -0.00251 -0.00515 0.00216 31 13 C 1S 0.00099 -0.13479 0.00288 -0.12918 0.00556 32 1PX 0.00180 -0.03869 0.00434 0.18232 -0.00409 33 1PY 0.00061 0.58254 -0.00637 -0.11112 -0.00519 34 1PZ -0.00031 -0.09030 0.00345 0.38215 -0.00602 35 14 H 1S -0.00083 -0.05501 -0.00236 -0.11793 0.00169 36 15 H 1S 0.00004 -0.05960 -0.00060 -0.11504 0.00022 37 16 C 1S 0.00098 0.13236 -0.00325 -0.13120 -0.00553 38 1PX 0.00179 0.04950 -0.00370 0.18471 0.00396 39 1PY -0.00070 0.58491 -0.00602 0.10521 -0.00526 40 1PZ -0.00026 0.08706 -0.00222 0.38465 0.00591 41 17 H 1S -0.00083 0.05592 0.00188 -0.12392 -0.00172 42 18 H 1S 0.00000 0.06184 0.00026 -0.11344 -0.00010 43 19 O 1S -0.02799 -0.00011 -0.03277 0.00068 0.02452 44 1PX 0.22832 0.00380 0.23988 -0.00322 -0.04029 45 1PY 0.13932 0.00101 0.00839 -0.00316 -0.07656 46 1PZ 0.33234 0.00416 0.34361 -0.00133 -0.06108 47 20 O 1S -0.02808 0.00011 0.03251 0.00058 -0.02466 48 1PX 0.22829 -0.00379 -0.23929 -0.00242 0.03945 49 1PY -0.14027 0.00101 0.00965 0.00309 -0.07578 50 1PZ 0.33281 -0.00414 -0.34332 -0.00021 0.06023 51 21 C 1S -0.26187 0.00004 0.00006 0.02948 0.00014 52 1PX 0.26192 0.00006 0.00050 -0.00156 -0.00118 53 1PY -0.00102 0.00819 0.43261 -0.00077 -0.10273 54 1PZ 0.35806 0.00000 0.00091 0.02063 -0.00037 55 22 H 1S -0.07853 0.00002 -0.00019 -0.03366 -0.00030 56 23 H 1S -0.06781 -0.00009 -0.00035 -0.01863 0.00097 41 42 43 44 45 V V V V V Eigenvalues -- 0.17219 0.17366 0.18058 0.18316 0.20058 1 1 C 1S 0.20365 -0.00843 0.00188 0.12806 -0.01400 2 1PX 0.01886 -0.00207 0.00175 -0.05244 0.01623 3 1PY 0.41163 0.00263 -0.00295 0.36766 0.01025 4 1PZ 0.04365 0.00695 -0.00080 -0.11410 -0.02280 5 2 C 1S 0.09619 0.01440 -0.00289 -0.15466 0.01152 6 1PX 0.06675 0.02229 -0.00665 -0.14784 -0.06841 7 1PY 0.15318 0.01593 -0.00427 0.00644 0.02015 8 1PZ 0.14219 0.01727 -0.00058 -0.33542 0.02298 9 3 C 1S -0.09771 0.01586 -0.00427 0.15390 0.01008 10 1PX -0.06981 0.02339 -0.00774 0.15078 -0.05794 11 1PY 0.15302 -0.01669 0.00404 0.00743 -0.02253 12 1PZ -0.14566 0.01955 -0.00351 0.33511 0.02589 13 4 C 1S -0.20518 -0.00755 0.00313 -0.12695 -0.01391 14 1PX -0.01951 -0.00156 0.00116 0.05330 0.01346 15 1PY 0.41074 -0.00373 -0.00059 0.36840 -0.00486 16 1PZ -0.04471 0.00754 -0.00167 0.11545 -0.01733 17 5 H 1S 0.08689 0.01605 -0.00342 -0.06646 0.00335 18 6 H 1S -0.08725 0.01669 -0.00387 0.06592 0.00447 19 7 C 1S -0.00829 0.00366 0.00155 -0.00084 0.00465 20 1PX 0.00349 0.03443 -0.00401 0.00058 0.00538 21 1PY -0.01275 -0.00982 -0.00318 0.00352 -0.00502 22 1PZ 0.00438 0.04898 0.01052 -0.00058 0.00790 23 8 H 1S 0.00253 0.03622 0.00166 0.00239 0.00130 24 9 C 1S 0.00825 0.00386 0.00249 0.00086 0.00450 25 1PX -0.00328 0.03444 -0.00433 -0.00089 0.00591 26 1PY -0.01268 0.00839 0.00194 0.00349 0.00326 27 1PZ -0.00415 0.04921 0.00993 0.00038 0.00883 28 10 H 1S -0.00227 0.03699 0.00122 -0.00266 0.00311 29 11 H 1S -0.08601 0.00344 -0.00044 -0.16187 0.01296 30 12 H 1S 0.08756 0.00382 -0.00202 0.16194 0.01008 31 13 C 1S 0.24759 -0.04160 0.01211 -0.12535 -0.02410 32 1PX -0.12634 -0.05950 0.02673 0.14272 0.37224 33 1PY -0.26013 -0.02273 0.00716 -0.09130 -0.01927 34 1PZ -0.25450 0.03824 -0.01286 0.30597 -0.18080 35 14 H 1S 0.05007 0.06910 -0.02993 -0.04803 -0.34632 36 15 H 1S 0.04524 -0.03294 0.01659 -0.05113 0.37805 37 16 C 1S -0.24767 -0.03972 0.01140 0.12618 -0.03098 38 1PX 0.11822 -0.06235 0.02922 -0.14687 0.41169 39 1PY -0.26126 0.02511 -0.00662 -0.09124 0.01005 40 1PZ 0.25363 0.03494 -0.01038 -0.30435 -0.20659 41 17 H 1S -0.04875 0.07117 -0.03150 0.05336 -0.37158 42 18 H 1S -0.04310 -0.03322 0.01690 0.04519 0.42124 43 19 O 1S -0.00096 -0.03115 -0.00471 0.00024 -0.00410 44 1PX 0.00117 0.03278 0.06861 0.00075 -0.00552 45 1PY 0.00140 -0.00834 -0.00059 0.00038 -0.00597 46 1PZ 0.00358 0.06629 -0.03623 -0.00182 0.01646 47 20 O 1S 0.00076 -0.03109 -0.00459 -0.00008 -0.00417 48 1PX -0.00087 0.03268 0.06838 -0.00020 -0.00540 49 1PY 0.00140 0.00825 0.00076 0.00026 0.00605 50 1PZ -0.00320 0.06615 -0.03647 0.00099 0.01637 51 21 C 1S -0.00179 -0.49610 -0.09026 0.00116 -0.05546 52 1PX -0.00057 -0.13412 -0.57015 -0.00235 0.00827 53 1PY 0.00261 0.00069 -0.00009 0.00049 0.00006 54 1PZ -0.00118 -0.36947 0.33809 0.00293 -0.07301 55 22 H 1S 0.00199 0.60005 -0.41086 -0.00415 0.11746 56 23 H 1S 0.00166 0.43144 0.60533 0.00159 0.02120 46 47 48 49 50 V V V V V Eigenvalues -- 0.20564 0.20726 0.21102 0.21734 0.22147 1 1 C 1S 0.00576 -0.00630 0.07153 -0.22398 -0.35519 2 1PX 0.00299 0.00924 0.17824 -0.01013 -0.01709 3 1PY 0.00120 0.00056 -0.05796 0.11306 0.12592 4 1PZ -0.00113 0.03175 0.39527 -0.02737 -0.08448 5 2 C 1S -0.00328 -0.02972 -0.35332 -0.05324 0.30690 6 1PX -0.00024 -0.00022 0.05404 -0.03447 -0.10191 7 1PY -0.00398 0.00321 -0.16205 0.37708 0.01344 8 1PZ -0.00101 0.00840 0.12615 -0.09479 -0.17144 9 3 C 1S -0.00508 -0.03038 -0.36930 -0.07483 -0.27528 10 1PX -0.00005 0.00007 0.05788 -0.03025 0.10959 11 1PY -0.00504 -0.00113 0.16634 -0.38028 0.05421 12 1PZ 0.00316 0.00842 0.13813 -0.08832 0.18115 13 4 C 1S -0.00734 -0.00205 0.09150 -0.20248 0.36853 14 1PX -0.00095 0.01039 0.18427 -0.00870 0.01162 15 1PY 0.00079 -0.00078 0.06255 -0.10585 0.13082 16 1PZ 0.00953 0.02976 0.40077 -0.02525 0.07765 17 5 H 1S -0.00205 0.02973 0.29644 0.18685 0.25968 18 6 H 1S 0.00946 0.02629 0.28400 0.16920 -0.27870 19 7 C 1S -0.00047 -0.31757 0.02312 0.00799 -0.00079 20 1PX -0.15288 0.13120 -0.00725 -0.00407 -0.00012 21 1PY -0.33470 0.37220 -0.02447 -0.01039 -0.00047 22 1PZ -0.21575 0.18347 -0.01145 -0.01244 -0.00219 23 8 H 1S -0.37187 0.60638 -0.04194 -0.02335 -0.00104 24 9 C 1S -0.12188 -0.28725 0.02203 0.00779 -0.00015 25 1PX 0.19136 0.06239 -0.00538 -0.00300 -0.00006 26 1PY -0.45538 -0.21704 0.02050 0.00865 -0.00136 27 1PZ 0.26787 0.08322 -0.00849 -0.01026 0.00192 28 10 H 1S 0.57825 0.41194 -0.03647 -0.02055 0.00219 29 11 H 1S 0.00440 0.02123 0.11882 0.39967 0.15678 30 12 H 1S 0.00153 0.02121 0.11037 0.37993 -0.21569 31 13 C 1S -0.00762 -0.00012 0.06502 -0.16356 0.14837 32 1PX -0.01067 -0.00010 -0.03736 -0.03907 -0.12803 33 1PY 0.00258 0.00032 0.03913 -0.06510 -0.00851 34 1PZ 0.00313 -0.01090 -0.11416 -0.04021 0.10294 35 14 H 1S 0.01165 -0.00026 -0.01637 0.16258 0.00115 36 15 H 1S -0.00352 0.00793 0.00788 0.13109 -0.24371 37 16 C 1S 0.00729 -0.00399 0.06155 -0.20152 -0.16579 38 1PX 0.00829 -0.00442 -0.04090 -0.05599 0.10952 39 1PY 0.00194 -0.00135 -0.04155 0.07001 0.00357 40 1PZ -0.00476 -0.00951 -0.10899 -0.05483 -0.09865 41 17 H 1S -0.00947 0.00519 -0.01078 0.20633 0.03122 42 18 H 1S 0.00345 0.00692 0.00472 0.15675 0.24261 43 19 O 1S 0.02713 -0.00804 0.00012 0.00210 0.00034 44 1PX -0.01000 -0.04644 0.00345 0.00492 0.00028 45 1PY 0.05539 -0.06175 0.00395 0.00567 0.00056 46 1PZ -0.01784 -0.06819 0.00582 -0.00520 -0.00127 47 20 O 1S -0.02788 0.00314 -0.00020 0.00182 -0.00012 48 1PX -0.00925 -0.04643 0.00337 0.00439 0.00009 49 1PY 0.07536 0.03635 -0.00325 -0.00487 0.00023 50 1PZ -0.01045 -0.06908 0.00593 -0.00451 0.00011 51 21 C 1S 0.01334 0.06240 -0.00801 0.01838 0.00148 52 1PX -0.00519 -0.02571 0.00261 0.00296 0.00008 53 1PY 0.05162 -0.01031 0.00034 0.00050 0.00041 54 1PZ -0.00458 -0.02471 -0.00219 0.02794 0.00184 55 22 H 1S -0.00531 -0.02257 0.00878 -0.04491 -0.00328 56 23 H 1S -0.00352 -0.01541 0.00221 -0.01092 -0.00076 51 52 53 54 55 V V V V V Eigenvalues -- 0.22259 0.23003 0.23311 0.23798 0.24139 1 1 C 1S -0.12039 0.11030 0.29438 -0.11354 0.05377 2 1PX -0.03605 -0.04211 -0.07772 -0.02893 0.18667 3 1PY 0.04791 -0.12296 0.10211 0.17456 0.17139 4 1PZ -0.01304 -0.09150 -0.15909 -0.07360 0.40720 5 2 C 1S 0.10382 -0.19763 0.18060 0.18683 -0.13360 6 1PX 0.02533 -0.00786 0.03526 -0.08073 0.01740 7 1PY 0.00623 0.22337 -0.26862 -0.10908 -0.30579 8 1PZ -0.08949 -0.01707 0.07860 -0.17098 0.04980 9 3 C 1S -0.09431 -0.22408 -0.21629 -0.11014 0.15023 10 1PX -0.02846 0.01953 -0.02465 0.04132 -0.03978 11 1PY 0.01077 -0.19908 -0.28581 -0.09046 -0.30410 12 1PZ 0.09376 0.03253 -0.05785 0.08220 -0.10052 13 4 C 1S 0.12963 0.18576 -0.24860 -0.02324 -0.10988 14 1PX 0.03121 -0.04417 0.07291 0.04248 -0.18247 15 1PY 0.05376 0.14078 0.13756 0.06959 0.12843 16 1PZ 0.00072 -0.08364 0.14714 0.09743 -0.39581 17 5 H 1S 0.09090 -0.20427 -0.30065 0.08415 0.35343 18 6 H 1S -0.11075 -0.26172 0.24600 0.06538 -0.29304 19 7 C 1S -0.00056 0.00281 -0.00232 0.00283 0.00041 20 1PX -0.00525 0.00119 0.00096 0.00227 -0.00023 21 1PY -0.00559 -0.00065 0.00363 0.00197 -0.00099 22 1PZ -0.00906 0.00700 0.00109 0.00878 0.00017 23 8 H 1S -0.01003 0.00277 0.00643 0.00571 -0.00106 24 9 C 1S 0.00085 0.00202 0.00230 -0.00250 0.00035 25 1PX 0.00576 0.00057 -0.00085 -0.00204 0.00042 26 1PY -0.00563 0.00097 0.00338 0.00247 -0.00058 27 1PZ 0.01048 0.00499 -0.00021 -0.00893 0.00105 28 10 H 1S 0.01113 0.00183 -0.00554 -0.00658 0.00106 29 11 H 1S 0.05868 0.32805 0.38214 0.13408 0.14579 30 12 H 1S -0.06981 0.33243 -0.34344 -0.19911 -0.15673 31 13 C 1S 0.03870 0.18832 0.10738 -0.35916 -0.04154 32 1PX 0.42961 0.03537 0.02483 -0.10198 0.04974 33 1PY -0.00375 0.13545 0.13165 -0.01258 0.07258 34 1PZ -0.19666 0.08509 0.03715 -0.17715 0.11870 35 14 H 1S -0.39737 -0.18547 -0.12879 0.32212 -0.03593 36 15 H 1S 0.32664 -0.19014 -0.12009 0.29609 -0.04440 37 16 C 1S -0.02742 0.26851 -0.08472 0.38101 0.10258 38 1PX -0.39060 0.07966 -0.01947 0.10243 -0.03906 39 1PY -0.00031 -0.15607 0.11871 -0.02814 0.03615 40 1PZ 0.18767 0.11704 -0.02424 0.17460 -0.10302 41 17 H 1S 0.34888 -0.28203 0.10663 -0.33431 -0.01512 42 18 H 1S -0.30612 -0.24104 0.09361 -0.30302 -0.00404 43 19 O 1S 0.00100 -0.00178 -0.00011 -0.00099 -0.00011 44 1PX 0.00475 -0.00448 0.00142 -0.00548 -0.00023 45 1PY 0.00442 -0.00410 0.00046 -0.00442 -0.00020 46 1PZ -0.00512 0.00807 -0.00165 0.00614 0.00068 47 20 O 1S -0.00137 -0.00151 -0.00006 0.00092 -0.00021 48 1PX -0.00581 -0.00310 -0.00190 0.00549 -0.00067 49 1PY 0.00536 0.00292 0.00088 -0.00434 0.00057 50 1PZ 0.00691 0.00650 0.00238 -0.00593 0.00088 51 21 C 1S -0.00218 -0.01854 -0.00090 -0.00027 -0.00161 52 1PX -0.00045 -0.00368 -0.00029 0.00013 -0.00047 53 1PY 0.00812 -0.00096 0.00188 -0.00747 0.00033 54 1PZ -0.00307 -0.02508 -0.00127 -0.00035 -0.00230 55 22 H 1S 0.00527 0.04459 0.00225 0.00062 0.00421 56 23 H 1S 0.00137 0.01121 0.00062 0.00001 0.00104 56 V Eigenvalues -- 0.24288 1 1 C 1S -0.28082 2 1PX 0.00434 3 1PY 0.18385 4 1PZ -0.00008 5 2 C 1S 0.10314 6 1PX -0.10416 7 1PY 0.04550 8 1PZ -0.23022 9 3 C 1S 0.09555 10 1PX -0.11676 11 1PY 0.03691 12 1PZ -0.24928 13 4 C 1S -0.27893 14 1PX 0.04022 15 1PY -0.24198 16 1PZ 0.07104 17 5 H 1S 0.24665 18 6 H 1S 0.32532 19 7 C 1S 0.00251 20 1PX 0.00070 21 1PY -0.00180 22 1PZ 0.00377 23 8 H 1S -0.00048 24 9 C 1S 0.00359 25 1PX 0.00117 26 1PY 0.00156 27 1PZ 0.00653 28 10 H 1S 0.00083 29 11 H 1S -0.08274 30 12 H 1S -0.02615 31 13 C 1S 0.33525 32 1PX 0.05031 33 1PY 0.15913 34 1PZ 0.09151 35 14 H 1S -0.27375 36 15 H 1S -0.26285 37 16 C 1S 0.18774 38 1PX 0.02978 39 1PY -0.15470 40 1PZ 0.05229 41 17 H 1S -0.16350 42 18 H 1S -0.15152 43 19 O 1S -0.00119 44 1PX -0.00289 45 1PY -0.00260 46 1PZ 0.00554 47 20 O 1S -0.00144 48 1PX -0.00487 49 1PY 0.00399 50 1PZ 0.00771 51 21 C 1S -0.01341 52 1PX -0.00401 53 1PY 0.00129 54 1PZ -0.01931 55 22 H 1S 0.03550 56 23 H 1S 0.00865 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10141 2 1PX -0.02215 1.04106 3 1PY -0.02609 0.01251 0.99349 4 1PZ -0.05816 -0.00064 0.02788 1.04427 5 2 C 1S 0.32251 0.18027 -0.25083 0.40834 1.11323 6 1PX -0.16743 0.72378 0.12442 -0.50615 0.00339 7 1PY 0.27465 0.12555 -0.07050 0.30505 -0.06036 8 1PZ -0.39043 -0.50348 0.30013 -0.18401 0.01108 9 3 C 1S 0.00183 -0.00289 -0.00382 -0.00587 -0.02633 10 1PX -0.00064 -0.00803 0.00434 0.00876 -0.00389 11 1PY 0.01003 -0.00353 0.01628 -0.00963 0.01842 12 1PZ 0.00184 0.00866 0.01877 0.00712 -0.01036 13 4 C 1S 0.26262 0.00739 0.47413 0.01025 0.00192 14 1PX 0.00718 0.23842 0.00394 -0.07032 -0.00261 15 1PY -0.47349 -0.00323 -0.67779 -0.00222 0.00361 16 1PZ 0.00986 -0.07067 0.00150 0.11538 -0.00583 17 5 H 1S 0.57120 -0.29826 -0.36223 -0.64671 -0.01900 18 6 H 1S -0.01814 -0.00242 -0.02284 -0.00050 0.03723 19 7 C 1S -0.00301 -0.00532 0.00110 0.00359 -0.00277 20 1PX -0.00004 -0.00703 -0.00037 0.00104 -0.00158 21 1PY 0.00205 0.00520 -0.00058 -0.00294 0.00145 22 1PZ 0.00105 0.00460 -0.00120 -0.00145 0.00312 23 8 H 1S 0.00234 0.00641 -0.00152 -0.00286 0.00249 24 9 C 1S -0.00058 -0.00032 -0.00024 0.00022 0.00007 25 1PX 0.00236 0.01260 -0.00175 -0.00514 0.00400 26 1PY -0.00043 -0.00224 -0.00012 0.00086 -0.00044 27 1PZ -0.00154 -0.00826 0.00034 0.00286 -0.00208 28 10 H 1S 0.00022 0.00008 0.00054 0.00027 0.00009 29 11 H 1S 0.04832 0.00191 0.07767 0.00183 0.01064 30 12 H 1S -0.01936 -0.00837 0.00717 -0.01764 0.56917 31 13 C 1S -0.02542 -0.00548 -0.01317 -0.01320 0.00303 32 1PX 0.01020 -0.00442 0.01284 0.00363 0.00317 33 1PY 0.01200 0.00636 -0.01825 0.01735 0.00352 34 1PZ 0.02051 0.00334 0.02594 0.00115 0.00648 35 14 H 1S 0.00513 0.00267 0.00225 0.00051 0.02120 36 15 H 1S 0.00506 -0.00132 0.00148 0.00251 0.02201 37 16 C 1S 0.00145 -0.00558 -0.00418 -0.01016 0.23121 38 1PX 0.00388 -0.05733 -0.00510 0.04045 -0.19043 39 1PY -0.00221 0.00811 0.00738 0.01453 -0.18122 40 1PZ 0.00891 0.03730 -0.01237 0.01292 -0.40813 41 17 H 1S 0.02156 -0.07835 -0.01632 0.06288 -0.00101 42 18 H 1S 0.02360 0.09741 -0.01835 -0.01471 -0.00350 43 19 O 1S 0.00028 0.00162 0.00013 -0.00099 -0.00002 44 1PX 0.00016 0.00159 -0.00061 0.00004 0.00170 45 1PY 0.00050 0.00192 0.00000 -0.00127 0.00042 46 1PZ -0.00117 -0.00090 0.00019 0.00005 -0.00076 47 20 O 1S -0.00005 0.00010 0.00018 0.00002 -0.00032 48 1PX -0.00063 -0.00415 0.00018 0.00161 -0.00023 49 1PY 0.00001 0.00004 -0.00030 -0.00010 0.00046 50 1PZ 0.00006 0.00214 -0.00086 -0.00079 0.00044 51 21 C 1S -0.00066 0.00056 0.00035 -0.00075 0.00012 52 1PX 0.00044 -0.00039 -0.00021 0.00035 -0.00003 53 1PY 0.00050 0.00171 -0.00022 -0.00102 0.00057 54 1PZ -0.00033 0.00330 0.00012 -0.00242 0.00066 55 22 H 1S 0.00011 0.00009 0.00006 0.00014 -0.00037 56 23 H 1S 0.00037 -0.00042 -0.00007 0.00047 -0.00023 6 7 8 9 10 6 1PX 0.97744 7 1PY -0.00227 1.05074 8 1PZ -0.00154 -0.00399 0.97509 9 3 C 1S -0.00404 -0.01843 -0.01044 1.11368 10 1PX -0.22378 -0.00007 0.08412 0.00297 0.97806 11 1PY -0.00095 0.01101 0.00963 0.06040 0.00239 12 1PZ 0.08679 -0.00916 -0.06981 0.01088 -0.00106 13 4 C 1S -0.00044 -0.00999 0.00165 0.32122 -0.16631 14 1PX -0.00808 0.00347 0.00899 0.18050 0.71849 15 1PY -0.00474 0.01614 -0.01831 0.24991 -0.12378 16 1PZ 0.00815 0.00991 0.00713 0.40784 -0.51087 17 5 H 1S 0.00091 -0.01430 0.01146 0.03723 -0.01780 18 6 H 1S -0.01643 0.02657 -0.04306 -0.01908 0.00056 19 7 C 1S -0.00358 0.00196 0.00236 0.00006 0.00091 20 1PX -0.01519 -0.00276 0.00657 0.00403 0.00833 21 1PY 0.00106 -0.00066 -0.00122 0.00043 -0.00127 22 1PZ 0.01239 -0.00007 -0.00533 -0.00209 -0.00570 23 8 H 1S 0.00790 -0.00065 -0.00500 0.00009 -0.00014 24 9 C 1S 0.00098 -0.00047 -0.00040 -0.00279 -0.00364 25 1PX 0.00835 0.00027 -0.00271 -0.00155 -0.01511 26 1PY 0.00131 0.00012 -0.00038 -0.00148 -0.00109 27 1PZ -0.00571 0.00003 0.00234 0.00311 0.01230 28 10 H 1S -0.00018 0.00038 -0.00009 0.00254 0.00805 29 11 H 1S 0.00101 0.00487 0.00364 0.56952 -0.00605 30 12 H 1S -0.00235 -0.80082 0.01445 0.01066 0.00067 31 13 C 1S 0.00091 -0.00740 0.00102 0.23080 0.15903 32 1PX 0.02239 -0.00301 -0.00404 -0.19210 0.02668 33 1PY 0.00771 0.02005 0.01526 0.18158 0.11729 34 1PZ -0.00518 -0.00680 0.01359 -0.40878 -0.27622 35 14 H 1S 0.03556 0.01527 0.01636 -0.00066 0.04087 36 15 H 1S -0.00971 0.01661 0.03705 -0.00231 -0.03593 37 16 C 1S 0.15609 0.21293 0.34414 0.00319 0.00101 38 1PX 0.03010 -0.14199 -0.27793 0.00326 0.02241 39 1PY -0.11568 -0.05222 -0.24751 -0.00334 -0.00855 40 1PZ -0.27139 -0.30331 -0.44150 0.00642 -0.00417 41 17 H 1S 0.04088 -0.00358 -0.01386 0.02188 0.03594 42 18 H 1S -0.03618 -0.00389 0.01683 0.02160 -0.00984 43 19 O 1S 0.00040 0.00029 -0.00024 -0.00032 -0.00070 44 1PX 0.00344 -0.00027 -0.00098 -0.00025 -0.00209 45 1PY 0.00152 0.00001 -0.00088 -0.00045 -0.00056 46 1PZ -0.00503 0.00004 0.00262 0.00044 0.00038 47 20 O 1S -0.00072 -0.00015 -0.00007 -0.00001 0.00039 48 1PX -0.00204 0.00019 0.00169 0.00171 0.00355 49 1PY 0.00060 0.00001 0.00012 -0.00043 -0.00152 50 1PZ 0.00037 -0.00051 -0.00055 -0.00075 -0.00509 51 21 C 1S -0.00104 0.00034 0.00109 0.00014 -0.00104 52 1PX 0.00130 -0.00031 -0.00081 -0.00004 0.00134 53 1PY 0.00203 0.00020 -0.00054 -0.00058 -0.00203 54 1PZ -0.00123 0.00026 0.00106 0.00069 -0.00118 55 22 H 1S -0.00105 0.00003 -0.00047 -0.00036 -0.00110 56 23 H 1S 0.00072 -0.00003 -0.00068 -0.00024 0.00070 11 12 13 14 15 11 1PY 1.05041 12 1PZ 0.00398 0.97425 13 4 C 1S -0.27407 -0.39074 1.10196 14 1PX -0.12193 -0.50873 -0.02131 1.04148 15 1PY -0.07082 -0.30024 0.02613 -0.01277 0.99330 16 1PZ -0.30689 -0.18098 -0.05828 -0.00061 -0.02798 17 5 H 1S -0.02663 -0.04275 -0.01813 -0.00214 0.02263 18 6 H 1S 0.01440 0.01182 0.57165 -0.30355 0.36366 19 7 C 1S 0.00047 -0.00038 -0.00059 -0.00035 0.00024 20 1PX -0.00026 -0.00269 0.00238 0.01251 0.00178 21 1PY 0.00011 0.00037 0.00043 0.00227 -0.00013 22 1PZ -0.00004 0.00233 -0.00156 -0.00821 -0.00036 23 8 H 1S -0.00038 -0.00010 0.00022 0.00010 -0.00054 24 9 C 1S -0.00198 0.00242 -0.00302 -0.00539 -0.00112 25 1PX 0.00271 0.00664 -0.00001 -0.00701 0.00036 26 1PY -0.00067 0.00126 -0.00207 -0.00531 -0.00059 27 1PZ 0.00011 -0.00538 0.00104 0.00460 0.00121 28 10 H 1S 0.00070 -0.00513 0.00237 0.00650 0.00154 29 11 H 1S 0.80056 0.01543 -0.01951 -0.00870 -0.00723 30 12 H 1S -0.00491 0.00379 0.04866 0.00207 -0.07806 31 13 C 1S -0.21270 0.34095 0.00142 -0.00548 0.00410 32 1PX 0.14425 -0.27901 0.00340 -0.05756 0.00489 33 1PY -0.05224 0.24657 0.00225 -0.00738 0.00746 34 1PZ 0.30318 -0.43801 0.00932 0.03876 0.01262 35 14 H 1S 0.00351 -0.01418 0.02078 -0.07903 0.01583 36 15 H 1S 0.00324 0.01977 0.02422 0.09620 0.01880 37 16 C 1S 0.00725 0.00119 -0.02564 -0.00431 0.01331 38 1PX 0.00360 -0.00439 0.00981 -0.00467 -0.01284 39 1PY 0.01970 -0.01452 -0.01201 -0.00424 -0.01843 40 1PZ 0.00670 0.01323 0.02087 0.00322 -0.02619 41 17 H 1S -0.01567 0.01680 0.00527 0.00239 -0.00217 42 18 H 1S -0.01644 0.03672 0.00510 -0.00190 -0.00167 43 19 O 1S 0.00014 -0.00007 -0.00004 0.00010 -0.00018 44 1PX -0.00019 0.00169 -0.00065 -0.00416 -0.00018 45 1PY 0.00001 -0.00012 -0.00001 -0.00002 -0.00030 46 1PZ 0.00050 -0.00053 0.00006 0.00211 0.00086 47 20 O 1S -0.00029 -0.00023 0.00028 0.00168 -0.00013 48 1PX 0.00026 -0.00103 0.00016 0.00139 0.00062 49 1PY 0.00001 0.00089 -0.00050 -0.00202 0.00000 50 1PZ -0.00006 0.00269 -0.00117 -0.00083 -0.00020 51 21 C 1S -0.00036 0.00113 -0.00066 0.00060 -0.00035 52 1PX 0.00032 -0.00085 0.00044 -0.00039 0.00021 53 1PY 0.00019 0.00056 -0.00050 -0.00176 -0.00022 54 1PZ -0.00028 0.00110 -0.00032 0.00342 -0.00012 55 22 H 1S -0.00002 -0.00045 0.00011 0.00010 -0.00007 56 23 H 1S 0.00004 -0.00070 0.00036 -0.00044 0.00007 16 17 18 19 20 16 1PZ 1.04356 17 5 H 1S -0.00079 0.86029 18 6 H 1S -0.64319 -0.01202 0.86055 19 7 C 1S 0.00023 -0.00033 0.00056 1.12084 20 1PX -0.00518 -0.00169 -0.00104 -0.07425 1.00309 21 1PY -0.00088 0.00079 0.00037 -0.02772 0.05795 22 1PZ 0.00289 0.00064 0.00060 -0.11633 -0.11070 23 8 H 1S 0.00027 0.00369 0.00044 0.62171 -0.29095 24 9 C 1S 0.00361 0.00055 -0.00030 0.34182 -0.00373 25 1PX 0.00107 -0.00101 -0.00166 -0.00697 0.68385 26 1PY 0.00300 -0.00037 -0.00078 -0.51408 0.02463 27 1PZ -0.00146 0.00058 0.00063 -0.01594 -0.35234 28 10 H 1S -0.00290 0.00044 0.00366 -0.03995 -0.02038 29 11 H 1S -0.01771 -0.01307 -0.01558 0.00081 -0.00052 30 12 H 1S 0.00169 -0.01577 -0.01312 -0.00024 -0.00177 31 13 C 1S -0.01003 0.00937 0.04442 -0.00131 0.00214 32 1PX 0.04073 -0.00259 -0.03307 -0.00118 -0.00011 33 1PY -0.01467 -0.00323 0.03002 -0.00012 0.00139 34 1PZ 0.01248 -0.00524 -0.07131 -0.00040 -0.00133 35 14 H 1S 0.06335 0.00554 -0.00447 0.00098 0.00102 36 15 H 1S -0.01448 0.00593 -0.00630 0.00088 -0.00288 37 16 C 1S -0.01387 0.04492 0.00947 -0.00188 0.00431 38 1PX 0.00337 -0.03324 -0.00255 -0.00031 0.00624 39 1PY -0.01852 -0.03032 0.00330 0.00062 -0.00206 40 1PZ 0.00134 -0.07169 -0.00538 -0.00148 0.00353 41 17 H 1S 0.00082 -0.00475 0.00544 0.00606 -0.00283 42 18 H 1S 0.00272 -0.00645 0.00594 0.00037 -0.00393 43 19 O 1S 0.00001 0.00024 -0.00011 0.08930 0.15619 44 1PX 0.00163 -0.00008 0.00036 -0.21372 -0.01885 45 1PY 0.00008 0.00037 -0.00018 0.17178 0.18979 46 1PZ -0.00080 -0.00013 -0.00011 -0.32247 -0.43143 47 20 O 1S -0.00103 -0.00011 0.00023 0.01877 -0.02028 48 1PX 0.00013 0.00036 -0.00007 -0.00930 -0.19806 49 1PY 0.00132 0.00019 -0.00036 0.06681 0.01061 50 1PZ -0.00001 -0.00012 -0.00012 -0.01003 0.10298 51 21 C 1S -0.00078 0.00005 0.00006 0.01943 0.02167 52 1PX 0.00037 0.00003 0.00003 -0.00188 -0.00562 53 1PY 0.00104 0.00033 -0.00032 -0.04342 0.03735 54 1PZ -0.00250 0.00030 0.00030 -0.00192 0.00954 55 22 H 1S 0.00014 -0.00008 -0.00008 0.02889 0.01944 56 23 H 1S 0.00049 -0.00009 -0.00009 0.02587 0.03200 21 22 23 24 25 21 1PY 0.97982 22 1PZ 0.09418 0.91199 23 8 H 1S -0.53949 -0.41976 0.80971 24 9 C 1S 0.51469 -0.01627 -0.03981 1.12158 25 1PX -0.02688 -0.35210 -0.01961 -0.07307 1.00305 26 1PY -0.57082 0.03062 0.03169 0.02836 -0.05845 27 1PZ -0.03198 0.40111 -0.02253 -0.11733 -0.11099 28 10 H 1S -0.03187 -0.02201 0.02483 0.62095 -0.29170 29 11 H 1S 0.00071 0.00021 0.00005 -0.00025 -0.00174 30 12 H 1S -0.00002 0.00187 0.00408 0.00080 -0.00049 31 13 C 1S -0.00005 -0.00287 0.00096 -0.00196 0.00446 32 1PX 0.00074 -0.00251 0.00170 -0.00036 0.00657 33 1PY -0.00036 -0.00155 -0.00009 -0.00064 0.00206 34 1PZ -0.00069 0.00027 -0.00049 -0.00151 0.00353 35 14 H 1S 0.00191 0.00019 0.00113 0.00632 -0.00299 36 15 H 1S 0.00017 0.00255 -0.00051 0.00039 -0.00397 37 16 C 1S 0.00001 -0.00002 -0.00100 -0.00127 0.00207 38 1PX -0.00077 0.00404 -0.00185 -0.00114 -0.00017 39 1PY 0.00037 -0.00030 0.00076 0.00009 -0.00134 40 1PZ 0.00027 -0.00402 -0.00084 -0.00039 -0.00132 41 17 H 1S -0.00320 0.01018 0.00254 0.00092 0.00094 42 18 H 1S 0.00073 0.00067 0.00125 0.00086 -0.00276 43 19 O 1S -0.10370 0.23708 -0.00908 0.01882 -0.02056 44 1PX 0.15905 -0.42637 0.00645 -0.01009 -0.19820 45 1PY 0.00697 0.29136 -0.03940 -0.06683 -0.01037 46 1PZ 0.23912 -0.37258 0.01581 -0.00973 0.10298 47 20 O 1S 0.03189 -0.03341 0.02565 0.08912 0.15579 48 1PX 0.03122 0.09649 -0.03101 -0.21329 -0.01835 49 1PY 0.03644 0.02273 -0.04933 -0.17081 -0.18832 50 1PZ 0.04205 -0.11705 -0.05194 -0.32338 -0.43177 51 21 C 1S -0.04806 0.03323 0.04951 0.01943 0.02181 52 1PX 0.01876 0.01074 -0.03842 -0.00190 -0.00575 53 1PY -0.01398 0.06302 -0.07598 0.04355 -0.03752 54 1PZ 0.02320 0.00345 -0.05181 -0.00181 0.00921 55 22 H 1S -0.01095 0.04379 -0.00209 0.02884 0.01933 56 23 H 1S -0.00977 0.02954 -0.00135 0.02593 0.03196 26 27 28 29 30 26 1PY 0.98063 27 1PZ -0.09362 0.91163 28 10 H 1S 0.54140 -0.41747 0.80898 29 11 H 1S -0.00001 0.00186 0.00409 0.86752 30 12 H 1S -0.00070 0.00018 0.00005 0.01213 0.86748 31 13 C 1S -0.00004 -0.00003 -0.00106 -0.02281 0.03323 32 1PX 0.00078 0.00406 -0.00193 0.01258 -0.00169 33 1PY 0.00039 0.00029 -0.00076 -0.00701 -0.06579 34 1PZ -0.00026 -0.00416 -0.00084 0.02664 -0.00219 35 14 H 1S 0.00326 0.01063 0.00264 -0.00042 -0.00583 36 15 H 1S -0.00073 0.00065 0.00127 -0.00209 -0.00653 37 16 C 1S 0.00003 -0.00282 0.00095 0.03337 -0.02275 38 1PX -0.00079 -0.00248 0.00165 -0.00062 0.01199 39 1PY -0.00034 0.00148 0.00010 0.06594 0.00658 40 1PZ 0.00066 0.00027 -0.00046 -0.00258 0.02682 41 17 H 1S -0.00186 0.00011 0.00108 -0.00627 -0.00113 42 18 H 1S -0.00014 0.00253 -0.00052 -0.00636 -0.00154 43 19 O 1S -0.03178 -0.03341 0.02570 0.00007 0.00015 44 1PX -0.03097 0.09667 -0.03077 -0.00008 -0.00064 45 1PY 0.03656 -0.02244 0.04968 0.00002 -0.00002 46 1PZ -0.04181 -0.11746 -0.05204 0.00015 0.00026 47 20 O 1S 0.10279 0.23711 -0.00915 0.00015 0.00007 48 1PX -0.15727 -0.42619 0.00651 -0.00063 -0.00009 49 1PY 0.00855 -0.29038 0.03944 0.00002 -0.00002 50 1PZ -0.23827 -0.37521 0.01613 0.00025 0.00015 51 21 C 1S 0.04797 0.03344 0.04951 0.00006 0.00007 52 1PX -0.01887 0.01048 -0.03830 0.00005 0.00004 53 1PY -0.01360 -0.06299 0.07620 -0.00002 0.00002 54 1PZ -0.02331 0.00308 -0.05160 0.00035 0.00037 55 22 H 1S 0.01092 0.04396 -0.00209 -0.00003 -0.00004 56 23 H 1S 0.00953 0.02938 -0.00134 -0.00003 -0.00003 31 32 33 34 35 31 13 C 1S 1.08182 32 1PX 0.02221 1.12790 33 1PY 0.01875 0.01406 0.99792 34 1PZ 0.03956 -0.03910 0.02885 1.05286 35 14 H 1S 0.50291 0.79864 0.24975 0.07205 0.85245 36 15 H 1S 0.50584 -0.44035 0.26612 0.66567 0.02322 37 16 C 1S 0.20199 -0.01881 -0.44204 -0.02909 -0.00592 38 1PX -0.01097 0.06530 0.00781 0.01053 -0.00659 39 1PY 0.44127 -0.02203 -0.74250 -0.02772 -0.00498 40 1PZ -0.03207 0.01089 0.03276 0.08261 0.00835 41 17 H 1S -0.00656 -0.00667 0.00580 0.00851 -0.02799 42 18 H 1S -0.00619 0.01112 0.00704 0.00092 0.04111 43 19 O 1S 0.00028 0.00046 -0.00022 -0.00004 0.00075 44 1PX -0.00025 0.00085 0.00031 0.00082 -0.00140 45 1PY -0.00047 -0.00047 -0.00053 -0.00003 0.00085 46 1PZ 0.00165 0.00244 0.00079 -0.00061 0.00075 47 20 O 1S -0.00431 -0.00808 -0.00217 -0.00013 0.00251 48 1PX 0.01094 0.01485 0.00522 0.00171 -0.01996 49 1PY 0.00309 0.00750 0.00218 -0.00034 0.00526 50 1PZ -0.00607 -0.00745 -0.00268 -0.00151 0.01654 51 21 C 1S -0.00621 -0.00967 -0.00267 -0.00148 0.00442 52 1PX 0.00370 0.00351 0.00191 0.00137 -0.01070 53 1PY 0.00149 0.00533 0.00057 -0.00047 0.00777 54 1PZ -0.00906 -0.01681 -0.00511 -0.00139 0.00176 55 22 H 1S -0.00162 0.00241 -0.00107 0.00052 0.02161 56 23 H 1S 0.00241 0.00425 0.00080 0.00019 0.00142 36 37 38 39 40 36 15 H 1S 0.86338 37 16 C 1S -0.00602 1.08462 38 1PX 0.01059 0.02055 1.12750 39 1PY -0.00654 -0.02038 -0.01556 0.99640 40 1PZ 0.00130 0.04094 -0.03811 -0.02840 1.05060 41 17 H 1S 0.04014 0.50120 0.79477 -0.26281 0.08236 42 18 H 1S -0.02714 0.50469 -0.45029 -0.25418 0.66431 43 19 O 1S -0.00055 -0.00413 -0.00776 0.00219 -0.00021 44 1PX 0.00084 0.01044 0.01410 -0.00527 0.00183 45 1PY -0.00003 -0.00291 -0.00710 0.00216 0.00026 46 1PZ -0.00125 -0.00583 -0.00713 0.00271 -0.00156 47 20 O 1S 0.00121 0.00031 0.00050 0.00024 -0.00005 48 1PX -0.00243 -0.00032 0.00080 -0.00036 0.00082 49 1PY -0.00240 0.00038 0.00032 -0.00055 0.00005 50 1PZ -0.00023 0.00164 0.00237 -0.00082 -0.00057 51 21 C 1S 0.00016 -0.00603 -0.00940 0.00274 -0.00156 52 1PX 0.00041 0.00360 0.00343 -0.00190 0.00140 53 1PY -0.00176 -0.00146 -0.00519 0.00054 0.00043 54 1PZ 0.00072 -0.00882 -0.01633 0.00527 -0.00158 55 22 H 1S -0.00003 -0.00156 0.00242 0.00099 0.00049 56 23 H 1S -0.00041 0.00235 0.00412 -0.00082 0.00024 41 42 43 44 45 41 17 H 1S 0.85286 42 18 H 1S 0.02134 0.86254 43 19 O 1S 0.00236 0.00120 1.85882 44 1PX -0.01908 -0.00244 0.04692 1.69774 45 1PY -0.00523 0.00236 -0.25532 -0.03359 1.38874 46 1PZ 0.01588 -0.00017 0.08043 -0.30903 -0.02538 47 20 O 1S 0.00078 -0.00060 0.02486 0.03234 -0.00422 48 1PX -0.00138 0.00093 0.03250 0.03885 0.02056 49 1PY -0.00088 0.00011 0.00402 -0.02030 0.16262 50 1PZ 0.00071 -0.00128 0.04271 -0.04190 0.02611 51 21 C 1S 0.00420 0.00016 0.05990 0.12199 0.33754 52 1PX -0.01028 0.00037 -0.09055 0.00551 -0.30797 53 1PY -0.00757 0.00177 -0.23516 -0.25011 -0.45835 54 1PZ 0.00179 0.00069 -0.12205 -0.13565 -0.41330 55 22 H 1S 0.02115 -0.00003 0.00047 0.06620 -0.04392 56 23 H 1S 0.00133 -0.00040 0.00201 -0.06926 -0.04169 46 47 48 49 50 46 1PZ 1.45773 47 20 O 1S 0.04269 1.85918 48 1PX -0.04167 0.04669 1.69872 49 1PY -0.02562 0.25492 0.03453 1.38800 50 1PZ -0.00136 0.08117 -0.30863 0.02500 1.45711 51 21 C 1S 0.16810 0.05978 0.12158 -0.33807 0.16707 52 1PX -0.13627 -0.09015 0.00604 0.30779 -0.13491 53 1PY -0.33271 0.23546 0.25045 -0.46152 0.33170 54 1PZ -0.07848 -0.12114 -0.13444 0.41216 -0.07622 55 22 H 1S -0.04428 0.00047 0.06623 0.04402 -0.04408 56 23 H 1S 0.04804 0.00212 -0.06930 0.04152 0.04816 51 52 53 54 55 51 21 C 1S 1.12774 52 1PX 0.08393 1.02200 53 1PY -0.00018 -0.00012 0.69422 54 1PZ 0.10979 -0.10425 -0.00044 0.95733 55 22 H 1S 0.56118 -0.31908 -0.00094 0.73466 0.87162 56 23 H 1S 0.56097 0.79549 -0.00034 -0.09685 -0.05542 56 56 23 H 1S 0.86965 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10141 2 1PX 0.00000 1.04106 3 1PY 0.00000 0.00000 0.99349 4 1PZ 0.00000 0.00000 0.00000 1.04427 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11323 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97744 7 1PY 0.00000 1.05074 8 1PZ 0.00000 0.00000 0.97509 9 3 C 1S 0.00000 0.00000 0.00000 1.11368 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97806 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05041 12 1PZ 0.00000 0.97425 13 4 C 1S 0.00000 0.00000 1.10196 14 1PX 0.00000 0.00000 0.00000 1.04148 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99330 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04356 17 5 H 1S 0.00000 0.86029 18 6 H 1S 0.00000 0.00000 0.86055 19 7 C 1S 0.00000 0.00000 0.00000 1.12084 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00309 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97982 22 1PZ 0.00000 0.91199 23 8 H 1S 0.00000 0.00000 0.80971 24 9 C 1S 0.00000 0.00000 0.00000 1.12158 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00305 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.98063 27 1PZ 0.00000 0.91163 28 10 H 1S 0.00000 0.00000 0.80898 29 11 H 1S 0.00000 0.00000 0.00000 0.86752 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86748 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08182 32 1PX 0.00000 1.12790 33 1PY 0.00000 0.00000 0.99792 34 1PZ 0.00000 0.00000 0.00000 1.05286 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85245 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86338 37 16 C 1S 0.00000 1.08462 38 1PX 0.00000 0.00000 1.12750 39 1PY 0.00000 0.00000 0.00000 0.99640 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.05060 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85286 42 18 H 1S 0.00000 0.86254 43 19 O 1S 0.00000 0.00000 1.85882 44 1PX 0.00000 0.00000 0.00000 1.69774 45 1PY 0.00000 0.00000 0.00000 0.00000 1.38874 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.45773 47 20 O 1S 0.00000 1.85918 48 1PX 0.00000 0.00000 1.69872 49 1PY 0.00000 0.00000 0.00000 1.38800 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.45711 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12774 52 1PX 0.00000 1.02200 53 1PY 0.00000 0.00000 0.69422 54 1PZ 0.00000 0.00000 0.00000 0.95733 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87162 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86965 Gross orbital populations: 1 1 1 C 1S 1.10141 2 1PX 1.04106 3 1PY 0.99349 4 1PZ 1.04427 5 2 C 1S 1.11323 6 1PX 0.97744 7 1PY 1.05074 8 1PZ 0.97509 9 3 C 1S 1.11368 10 1PX 0.97806 11 1PY 1.05041 12 1PZ 0.97425 13 4 C 1S 1.10196 14 1PX 1.04148 15 1PY 0.99330 16 1PZ 1.04356 17 5 H 1S 0.86029 18 6 H 1S 0.86055 19 7 C 1S 1.12084 20 1PX 1.00309 21 1PY 0.97982 22 1PZ 0.91199 23 8 H 1S 0.80971 24 9 C 1S 1.12158 25 1PX 1.00305 26 1PY 0.98063 27 1PZ 0.91163 28 10 H 1S 0.80898 29 11 H 1S 0.86752 30 12 H 1S 0.86748 31 13 C 1S 1.08182 32 1PX 1.12790 33 1PY 0.99792 34 1PZ 1.05286 35 14 H 1S 0.85245 36 15 H 1S 0.86338 37 16 C 1S 1.08462 38 1PX 1.12750 39 1PY 0.99640 40 1PZ 1.05060 41 17 H 1S 0.85286 42 18 H 1S 0.86254 43 19 O 1S 1.85882 44 1PX 1.69774 45 1PY 1.38874 46 1PZ 1.45773 47 20 O 1S 1.85918 48 1PX 1.69872 49 1PY 1.38800 50 1PZ 1.45711 51 21 C 1S 1.12774 52 1PX 1.02200 53 1PY 0.69422 54 1PZ 0.95733 55 22 H 1S 0.87162 56 23 H 1S 0.86965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180230 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116399 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180291 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860290 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.015734 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.809708 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.016882 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.808976 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867521 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867482 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.260501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852447 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863376 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.259117 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852858 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862538 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.403022 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.403008 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801295 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871624 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869650 Mulliken charges: 1 1 C -0.180230 2 C -0.116499 3 C -0.116399 4 C -0.180291 5 H 0.139710 6 H 0.139449 7 C -0.015734 8 H 0.190292 9 C -0.016882 10 H 0.191024 11 H 0.132479 12 H 0.132518 13 C -0.260501 14 H 0.147553 15 H 0.136624 16 C -0.259117 17 H 0.147142 18 H 0.137462 19 O -0.403022 20 O -0.403008 21 C 0.198705 22 H 0.128376 23 H 0.130350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040520 2 C 0.016019 3 C 0.016080 4 C -0.040841 7 C 0.174558 9 C 0.174142 13 C 0.023676 16 C 0.025486 19 O -0.403022 20 O -0.403008 21 C 0.457430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1945 Y= -0.0018 Z= 0.4123 Tot= 0.4558 N-N= 3.649128079160D+02 E-N=-6.537130887081D+02 KE=-3.721101266547D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180660 -1.010638 2 O -1.070790 -1.112772 3 O -1.070148 -0.862411 4 O -0.978362 -0.929622 5 O -0.952456 -0.996284 6 O -0.948860 -0.986500 7 O -0.885410 -0.797276 8 O -0.812098 -0.718892 9 O -0.796981 -0.826153 10 O -0.760096 -0.786254 11 O -0.659089 -0.597766 12 O -0.639625 -0.587751 13 O -0.630109 -0.639031 14 O -0.587683 -0.652604 15 O -0.582092 -0.463649 16 O -0.575828 -0.510454 17 O -0.565258 -0.595605 18 O -0.533577 -0.497541 19 O -0.511065 -0.532609 20 O -0.506381 -0.439961 21 O -0.493984 -0.325910 22 O -0.482761 -0.508860 23 O -0.469884 -0.390899 24 O -0.466089 -0.438896 25 O -0.450580 -0.418805 26 O -0.426592 -0.446056 27 O -0.416468 -0.444069 28 O -0.413752 -0.448028 29 O -0.321519 -0.380163 30 O -0.320284 -0.260050 31 V 0.021906 -0.300587 32 V 0.031583 -0.254764 33 V 0.050380 -0.180741 34 V 0.072158 -0.143657 35 V 0.080453 -0.259728 36 V 0.100869 -0.126791 37 V 0.148603 -0.216623 38 V 0.153392 -0.099488 39 V 0.154241 -0.225162 40 V 0.170226 -0.203001 41 V 0.172194 -0.218350 42 V 0.173655 -0.269605 43 V 0.180580 -0.242560 44 V 0.183156 -0.196060 45 V 0.200576 -0.274122 46 V 0.205640 -0.224547 47 V 0.207261 -0.249931 48 V 0.211023 -0.217444 49 V 0.217337 -0.251636 50 V 0.221467 -0.257784 51 V 0.222589 -0.251823 52 V 0.230033 -0.264446 53 V 0.233106 -0.244783 54 V 0.237977 -0.257761 55 V 0.241394 -0.191136 56 V 0.242882 -0.229985 Total kinetic energy from orbitals=-3.721101266547D+01 1|1| IMPERIAL COLLEGE-CHWS-149|SP|RPM6|ZDO|C9H12O2|MH4815|10-Feb-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,-2.255575,-0.731829,-0.625798|C,0,-1.66392 3,-1.420327,0.359586|C,0,-1.660854,1.421141,0.358586|C,0,-2.255453,0.7 29386,-0.626933|H,0,-2.772188,-1.223404,-1.445998|H,0,-2.779381,1.2211 04,-1.441358|C,0,1.08697,-0.672743,-1.24124|H,0,0.594802,-1.44991,-1.7 82127|C,0,1.088813,0.671949,-1.241715|H,0,0.593517,1.452464,-1.78105|H ,0,-1.668461,2.510456,0.37996|H,0,-1.664163,-2.509592,0.380547|C,0,-0. 939065,0.772604,1.50089|H,0,0.111652,1.129361,1.48654|H,0,-1.374358,1. 147606,2.443654|C,0,-0.95104,-0.77001,1.508905|H,0,0.101951,-1.144906, 1.506206|H,0,-1.401587,-1.127412,2.464993|O,0,1.949135,-1.166303,-0.24 7333|O,0,1.949903,1.165444,-0.24592|C,0,2.553834,-0.001099,0.384598|H, 0,2.288785,-0.001432,1.447575|H,0,3.627992,-0.001029,0.155245||Version =EM64W-G09RevD.01|State=1-A|HF=-0.057722|RMSD=7.677e-009|Dipole=0.0963 241,-0.0005188,0.1512771|PG=C01 [X(C9H12O2)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 13:35:14 2018.