Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152162/Gau-22430.inp" -scrdir="/scratch/webmo-13362/152162/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22431. 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: EM64L-G09RevD.01 24-Apr-2013 28-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------- Vanillin -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42374 B2 1.37044 B3 1.38283 B4 1.4031 B5 1.39576 B6 1.3852 B7 1.40731 B8 1.35476 B9 0.96837 B10 1.08273 B11 1.08234 B12 1.4711 B13 1.21178 B14 1.11159 B15 1.08301 B16 1.08738 B17 1.09327 B18 1.09327 A1 118.19279 A2 126.32624 A3 120.00333 A4 119.89777 A5 120.21368 A6 119.71525 A7 120.14099 A8 108.21733 A9 121.57459 A10 120.97484 A11 121.07825 A12 125.3446 A13 114.50172 A14 119.09362 A15 106.00494 A16 110.94788 A17 110.94788 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -61.1503 D16 61.1503 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.423739 3 6 0 1.207853 0.000000 2.071189 4 6 0 2.456169 0.000000 1.476281 5 6 0 3.612282 0.000000 2.271323 6 6 0 3.499908 0.000000 3.662554 7 6 0 2.250643 0.000000 4.260987 8 6 0 1.103944 0.000000 3.474661 9 8 0 -0.114672 0.000000 4.066566 10 1 0 -0.788867 0.000000 3.371435 11 1 0 2.137866 0.000000 5.337823 12 1 0 4.403195 0.000000 4.258828 13 6 0 4.929275 0.000000 1.615832 14 8 0 5.997268 0.000000 2.188367 15 1 0 4.891284 0.000000 0.504894 16 1 0 2.558504 0.000000 0.398121 17 1 0 -1.045234 0.000000 -0.299813 18 1 0 0.492650 0.894289 -0.390863 19 1 0 0.492650 -0.894289 -0.390863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423739 0.000000 3 C 2.397651 1.370438 0.000000 4 C 2.865689 2.456731 1.382825 0.000000 5 C 4.267023 3.710388 2.412744 1.403100 0.000000 6 C 5.065931 4.154714 2.790333 2.422639 1.395763 7 C 4.818860 3.621515 2.425413 2.792280 2.410980 8 C 3.645814 2.329157 1.407313 2.412888 2.782046 9 O 4.068182 2.645313 2.393868 3.649492 4.136796 10 H 3.462497 2.101387 2.382757 3.757907 4.536558 11 H 5.750029 4.459879 3.396443 3.874639 3.402548 12 H 6.125826 5.236970 3.872464 3.396097 2.139093 13 C 5.187356 4.933017 3.749177 2.477040 1.471101 14 O 6.384056 6.045815 4.790848 3.611987 2.386428 15 H 4.917273 4.976840 4.002617 2.621713 2.180852 16 H 2.589294 2.756417 2.150212 1.083006 2.149263 17 H 1.087383 2.015725 3.270787 3.926109 5.320074 18 H 1.093266 2.082123 2.715321 2.853311 4.197510 19 H 1.093266 2.082123 2.715321 2.853311 4.197510 6 7 8 9 10 6 C 0.000000 7 C 1.385202 0.000000 8 C 2.403320 1.390406 0.000000 9 O 3.637089 2.373293 1.354761 0.000000 10 H 4.298644 3.167006 1.895624 0.968373 0.000000 11 H 2.159094 1.082726 2.130814 2.586508 3.525968 12 H 1.082345 2.152553 3.391161 4.521956 5.267350 13 C 2.496430 3.764560 4.253046 5.607807 5.981579 14 O 2.900006 4.281699 5.059562 6.394016 6.888488 15 H 3.450615 4.591429 4.812842 6.143704 6.362481 16 H 3.397464 3.875115 3.403063 4.539092 4.477219 17 H 6.029815 5.627052 4.343457 4.464439 3.680188 18 H 5.125772 5.052723 4.014437 4.586640 4.073932 19 H 5.125772 5.052723 4.014437 4.586640 4.073932 11 12 13 14 15 11 H 0.000000 12 H 2.509173 0.000000 13 C 4.652439 2.694844 0.000000 14 O 4.981372 2.613020 1.211777 0.000000 15 H 5.562240 3.785531 1.111587 2.014269 0.000000 16 H 4.957580 4.278778 2.665216 3.876864 2.335222 17 H 6.474185 7.103984 6.274110 7.469128 5.990809 18 H 6.026967 6.140988 4.950780 6.144347 4.577129 19 H 6.026967 6.140988 4.950780 6.144347 4.577129 16 17 18 19 16 H 0.000000 17 H 3.670700 0.000000 18 H 2.385372 1.781328 0.000000 19 H 2.385372 1.781328 1.788578 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787634 1.570646 0.000000 2 8 0 -2.357028 0.213586 0.000000 3 6 0 -1.009924 -0.038229 0.000000 4 6 0 0.000000 0.906366 0.000000 5 6 0 1.342426 0.498223 0.000000 6 6 0 1.656089 -0.861839 0.000000 7 6 0 0.646327 -1.810082 0.000000 8 6 0 -0.684490 -1.407398 0.000000 9 8 0 -1.667014 -2.340149 0.000000 10 1 0 -2.519874 -1.881482 0.000000 11 1 0 0.864517 -2.870595 0.000000 12 1 0 2.697413 -1.156990 0.000000 13 6 0 2.399488 1.521335 0.000000 14 8 0 3.590624 1.298626 0.000000 15 1 0 2.027276 2.568753 0.000000 16 1 0 -0.228544 1.964983 0.000000 17 1 0 -3.874593 1.540290 0.000000 18 1 0 -2.436272 2.092204 0.894289 19 1 0 -2.436272 2.092204 -0.894289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8869953 0.7743963 0.5509970 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.2806338121 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 345 RedAO= T EigKep= 1.92D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') (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") (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") (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") (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") (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") (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') (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') (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') (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') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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(RB3LYP) = -535.491054583 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0038 ********************************************************************** 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") (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') (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') (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") (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") (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") (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") (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") (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') (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') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18655 -19.17415 -19.11628 -10.25754 -10.25750 Alpha occ. eigenvalues -- -10.25472 -10.24903 -10.20006 -10.19015 -10.18887 Alpha occ. eigenvalues -- -10.18814 -1.10712 -1.07777 -1.04594 -0.87820 Alpha occ. eigenvalues -- -0.78471 -0.77886 -0.72718 -0.66643 -0.63458 Alpha occ. eigenvalues -- -0.59115 -0.58044 -0.52808 -0.51782 -0.50019 Alpha occ. eigenvalues -- -0.49410 -0.47027 -0.45220 -0.43923 -0.43905 Alpha occ. eigenvalues -- -0.41859 -0.40682 -0.40520 -0.37486 -0.37017 Alpha occ. eigenvalues -- -0.36943 -0.34050 -0.26818 -0.26173 -0.23679 Alpha virt. eigenvalues -- -0.06737 -0.02457 -0.01182 -0.00570 0.01729 Alpha virt. eigenvalues -- 0.02163 0.02243 0.03935 0.03962 0.04211 Alpha virt. eigenvalues -- 0.05467 0.06467 0.06580 0.07349 0.07730 Alpha virt. eigenvalues -- 0.08830 0.10245 0.10600 0.10960 0.11436 Alpha virt. eigenvalues -- 0.11743 0.12758 0.12929 0.13812 0.15080 Alpha virt. eigenvalues -- 0.15121 0.15895 0.16286 0.16540 0.17032 Alpha virt. eigenvalues -- 0.17558 0.18541 0.18726 0.19341 0.20163 Alpha virt. eigenvalues -- 0.20299 0.20999 0.21973 0.22119 0.22860 Alpha virt. eigenvalues -- 0.23762 0.23800 0.24076 0.25351 0.26458 Alpha virt. eigenvalues -- 0.26697 0.27549 0.27921 0.28067 0.28818 Alpha virt. eigenvalues -- 0.29695 0.31079 0.31098 0.32503 0.32750 Alpha virt. eigenvalues -- 0.33166 0.34243 0.35210 0.36146 0.37204 Alpha virt. eigenvalues -- 0.38432 0.40030 0.40673 0.42350 0.43236 Alpha virt. eigenvalues -- 0.45829 0.47197 0.47937 0.48370 0.50535 Alpha virt. eigenvalues -- 0.51413 0.51823 0.52109 0.52920 0.53522 Alpha virt. eigenvalues -- 0.54904 0.55887 0.56375 0.57056 0.58150 Alpha virt. eigenvalues -- 0.58886 0.59966 0.60692 0.61274 0.63230 Alpha virt. eigenvalues -- 0.63388 0.63946 0.65918 0.68215 0.68835 Alpha virt. eigenvalues -- 0.69422 0.70794 0.70898 0.71136 0.73304 Alpha virt. eigenvalues -- 0.73792 0.75210 0.76232 0.76851 0.79742 Alpha virt. eigenvalues -- 0.80141 0.80866 0.81855 0.82387 0.83429 Alpha virt. eigenvalues -- 0.84878 0.86670 0.87517 0.89454 0.91015 Alpha virt. eigenvalues -- 0.91200 0.95292 0.95967 0.96557 1.00584 Alpha virt. eigenvalues -- 1.02141 1.02821 1.04479 1.05630 1.06679 Alpha virt. eigenvalues -- 1.07252 1.09343 1.09732 1.11113 1.12247 Alpha virt. eigenvalues -- 1.12949 1.14690 1.16984 1.18710 1.18949 Alpha virt. eigenvalues -- 1.20064 1.21642 1.21951 1.23717 1.23744 Alpha virt. eigenvalues -- 1.28350 1.29254 1.30824 1.33218 1.33336 Alpha virt. eigenvalues -- 1.34310 1.34898 1.37727 1.38550 1.40508 Alpha virt. eigenvalues -- 1.41783 1.46414 1.48267 1.51095 1.55298 Alpha virt. eigenvalues -- 1.55633 1.55655 1.59317 1.61128 1.62386 Alpha virt. eigenvalues -- 1.65149 1.67420 1.69664 1.72556 1.73558 Alpha virt. eigenvalues -- 1.73647 1.76983 1.77833 1.79582 1.82363 Alpha virt. eigenvalues -- 1.83275 1.86415 1.88845 1.89839 1.95397 Alpha virt. eigenvalues -- 1.98632 2.00734 2.02179 2.06041 2.06333 Alpha virt. eigenvalues -- 2.11781 2.12422 2.14395 2.17627 2.21984 Alpha virt. eigenvalues -- 2.22331 2.24901 2.29556 2.31624 2.34428 Alpha virt. eigenvalues -- 2.37105 2.37230 2.43466 2.49722 2.52738 Alpha virt. eigenvalues -- 2.55509 2.59432 2.60668 2.61094 2.63048 Alpha virt. eigenvalues -- 2.64641 2.68079 2.69533 2.71474 2.73018 Alpha virt. eigenvalues -- 2.75228 2.75501 2.79675 2.84305 2.86505 Alpha virt. eigenvalues -- 2.87217 2.88535 2.90606 2.91103 3.01060 Alpha virt. eigenvalues -- 3.03490 3.06643 3.07035 3.09058 3.09286 Alpha virt. eigenvalues -- 3.11406 3.15028 3.15969 3.17530 3.20799 Alpha virt. eigenvalues -- 3.25475 3.25713 3.28733 3.30889 3.33464 Alpha virt. eigenvalues -- 3.33742 3.37137 3.37283 3.37849 3.39486 Alpha virt. eigenvalues -- 3.41794 3.43661 3.45021 3.46561 3.48085 Alpha virt. eigenvalues -- 3.49826 3.54164 3.56440 3.57863 3.59137 Alpha virt. eigenvalues -- 3.61112 3.62098 3.62613 3.64619 3.65987 Alpha virt. eigenvalues -- 3.68532 3.68737 3.72364 3.77123 3.78335 Alpha virt. eigenvalues -- 3.81222 3.86875 3.91572 3.94750 3.96316 Alpha virt. eigenvalues -- 3.98713 3.99871 4.01142 4.06830 4.09261 Alpha virt. eigenvalues -- 4.14928 4.16274 4.20200 4.24150 4.44225 Alpha virt. eigenvalues -- 4.48211 4.67156 4.79978 4.85705 4.97458 Alpha virt. eigenvalues -- 5.03547 5.04753 5.24162 5.26539 5.44086 Alpha virt. eigenvalues -- 5.60215 5.84712 6.01181 6.05571 6.79757 Alpha virt. eigenvalues -- 6.82654 6.86678 6.90302 6.97736 7.01566 Alpha virt. eigenvalues -- 7.01814 7.02526 7.06401 7.22425 7.25738 Alpha virt. eigenvalues -- 7.29148 7.34270 7.44374 7.51338 23.70649 Alpha virt. eigenvalues -- 23.96132 23.98150 24.03788 24.07828 24.15588 Alpha virt. eigenvalues -- 24.17458 24.19896 49.97235 50.00711 50.04892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18655 -19.17415 -19.11628 -10.25754 -10.25750 1 1 C 1S 0.00002 0.00000 0.00000 -0.00035 -0.00002 2 2S -0.00009 -0.00001 -0.00001 -0.00022 -0.00002 3 2PX -0.00006 -0.00002 0.00000 0.00004 0.00003 4 2PY 0.00008 -0.00001 0.00001 0.00003 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00032 0.00012 0.00005 -0.00097 -0.00007 7 3PX 0.00061 0.00010 0.00007 -0.00048 -0.00013 8 3PY -0.00118 -0.00001 -0.00010 0.00015 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01149 -0.00117 0.00077 0.00430 0.00068 11 4PX 0.00336 0.00048 0.00004 0.00189 0.00066 12 4PY -0.00495 0.00052 -0.00042 -0.00231 -0.00025 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00255 -0.00287 0.00052 0.01371 -0.00006 15 5PX 0.00023 -0.00042 0.00038 0.00314 -0.00023 16 5PY 0.00133 0.00097 -0.00006 -0.00321 -0.00028 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00004 0.00000 0.00000 0.00007 0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00006 -0.00001 0.00000 0.00000 -0.00002 22 6D-2 0.00002 0.00000 -0.00002 0.00016 0.00000 23 7D 0 -0.00024 0.00009 0.00002 -0.00063 -0.00006 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00081 0.00007 -0.00019 0.00026 -0.00001 27 7D-2 -0.00104 -0.00011 0.00007 -0.00071 0.00002 28 2 O 1S 0.55135 0.00019 0.00000 0.00000 0.00000 29 2S 0.46955 0.00019 -0.00001 0.00004 -0.00001 30 2PX 0.00081 0.00001 -0.00001 0.00012 -0.00001 31 2PY 0.00093 0.00002 -0.00002 -0.00003 -0.00001 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01580 -0.00027 0.00003 -0.00021 0.00009 34 3PX 0.00030 -0.00010 0.00004 -0.00054 0.00013 35 3PY -0.00022 -0.00007 0.00008 0.00011 0.00004 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.02460 0.00209 0.00062 -0.00326 0.00183 38 4PX -0.00589 0.00002 0.00037 -0.00054 0.00086 39 4PY -0.00320 -0.00045 -0.00070 0.00089 -0.00043 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01391 0.00500 0.00136 0.00259 -0.00083 42 5PX -0.00205 0.00169 0.00119 0.00230 -0.00062 43 5PY -0.00465 0.00199 -0.00159 -0.00370 -0.00067 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00029 -0.00003 -0.00002 0.00006 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0.27492 220 2PY 0.33034 221 2PZ 0.37568 222 3S 0.99490 223 3PX 0.60406 224 3PY 0.69131 225 3PZ 0.76207 226 4S 0.86766 227 4PX 0.37917 228 4PY 0.48647 229 4PZ 0.62264 230 5S 0.01613 231 5PX -0.01147 232 5PY 0.00767 233 5PZ 0.03393 234 6D 0 0.00045 235 6D+1 0.00009 236 6D-1 0.00027 237 6D+2 0.00033 238 6D-2 0.00142 239 7D 0 0.00311 240 7D+1 0.00291 241 7D-1 0.00524 242 7D+2 0.00495 243 7D-2 0.01173 244 10 H 1S 0.26328 245 2S 0.34218 246 3S 0.02128 247 4PX 0.02734 248 4PY 0.01654 249 4PZ 0.01837 250 11 H 1S 0.27829 251 2S 0.51890 252 3S 0.07154 253 4PX 0.00372 254 4PY 0.01773 255 4PZ 0.00634 256 12 H 1S 0.27807 257 2S 0.50962 258 3S 0.06251 259 4PX 0.01787 260 4PY 0.00447 261 4PZ 0.00589 262 13 C 1S 1.10365 263 2S 0.88462 264 2PX 0.24875 265 2PY 0.23353 266 2PZ 0.14422 267 3S 0.79653 268 3PX 0.48306 269 3PY 0.51552 270 3PZ 0.34691 271 4S 0.28952 272 4PX 0.03565 273 4PY 0.17520 274 4PZ 0.24490 275 5S 0.16095 276 5PX 0.01465 277 5PY -0.01555 278 5PZ 0.03157 279 6D 0 0.00263 280 6D+1 0.00582 281 6D-1 0.00058 282 6D+2 0.01030 283 6D-2 0.01445 284 7D 0 0.00207 285 7D+1 0.03843 286 7D-1 0.00627 287 7D+2 0.03836 288 7D-2 0.07679 289 14 O 1S 1.08396 290 2S 0.90901 291 2PX 0.31410 292 2PY 0.38725 293 2PZ 0.26667 294 3S 1.01799 295 3PX 0.65818 296 3PY 0.77597 297 3PZ 0.56857 298 4S 0.90807 299 4PX 0.35377 300 4PY 0.58053 301 4PZ 0.47536 302 5S 0.05037 303 5PX -0.00927 304 5PY 0.03164 305 5PZ 0.01222 306 6D 0 0.00049 307 6D+1 0.00071 308 6D-1 0.00002 309 6D+2 0.00143 310 6D-2 0.00071 311 7D 0 0.00181 312 7D+1 0.01289 313 7D-1 0.00039 314 7D+2 0.00620 315 7D-2 0.00726 316 15 H 1S 0.27841 317 2S 0.51930 318 3S 0.10702 319 4PX 0.00409 320 4PY 0.01645 321 4PZ 0.00327 322 16 H 1S 0.27910 323 2S 0.52018 324 3S 0.07725 325 4PX 0.00450 326 4PY 0.01751 327 4PZ 0.00669 328 17 H 1S 0.28213 329 2S 0.48889 330 3S 0.06186 331 4PX 0.01585 332 4PY 0.00223 333 4PZ 0.00515 334 18 H 1S 0.28097 335 2S 0.48937 336 3S 0.06428 337 4PX 0.00539 338 4PY 0.00589 339 4PZ 0.01203 340 19 H 1S 0.28097 341 2S 0.48937 342 3S 0.06428 343 4PX 0.00539 344 4PY 0.00589 345 4PZ 0.01203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820805 0.218861 -0.027584 -0.148704 -0.051772 -0.001971 2 O 0.218861 8.593118 0.349955 0.166987 -0.003220 -0.011328 3 C -0.027584 0.349955 9.481774 -0.834395 -0.432089 -1.460786 4 C -0.148704 0.166987 -0.834395 10.056811 -1.441941 -0.625179 5 C -0.051772 -0.003220 -0.432089 -1.441941 8.071205 0.923249 6 C -0.001971 -0.011328 -1.460786 -0.625179 0.923249 7.694428 7 C 0.024209 0.019521 0.125286 -0.891623 0.094159 -0.988368 8 C 0.057949 -0.633704 -0.979744 -1.202243 -0.702929 0.683611 9 O 0.003206 -0.008928 0.067400 0.002463 -0.015202 -0.035759 10 H 0.001405 0.034708 -0.161259 -0.031481 0.002110 0.003068 11 H 0.000166 -0.000773 0.022201 -0.014762 0.030240 -0.087871 12 H 0.000179 0.000226 -0.007454 0.071137 -0.039364 0.418362 13 C -0.006728 -0.015306 -0.444019 0.646286 -0.741725 0.018169 14 O -0.000178 -0.000061 0.055126 -0.025864 0.088826 -0.219826 15 H 0.001135 -0.000161 0.125898 0.192243 -0.291396 -0.115716 16 H -0.000590 -0.011146 -0.072255 0.461474 -0.023285 0.005189 17 H 0.401967 -0.046173 0.011530 -0.009678 -0.000395 -0.000476 18 H 0.418425 -0.041829 -0.018321 0.002800 0.009311 0.000660 19 H 0.418425 -0.041829 -0.018321 0.002800 0.009311 0.000660 7 8 9 10 11 12 1 C 0.024209 0.057949 0.003206 0.001405 0.000166 0.000179 2 O 0.019521 -0.633704 -0.008928 0.034708 -0.000773 0.000226 3 C 0.125286 -0.979744 0.067400 -0.161259 0.022201 -0.007454 4 C -0.891623 -1.202243 0.002463 -0.031481 -0.014762 0.071137 5 C 0.094159 -0.702929 -0.015202 0.002110 0.030240 -0.039364 6 C -0.988368 0.683611 -0.035759 0.003068 -0.087871 0.418362 7 C 7.904463 -0.542127 -0.241155 0.086622 0.475349 -0.096701 8 C -0.542127 8.747688 0.301638 0.083436 -0.082316 0.016105 9 O -0.241155 0.301638 8.114332 0.272993 0.000088 -0.000601 10 H 0.086622 0.083436 0.272993 0.396326 0.000030 0.000033 11 H 0.475349 -0.082316 0.000088 0.000030 0.557903 -0.005160 12 H -0.096701 0.016105 -0.000601 0.000033 -0.005160 0.535577 13 C -0.030288 0.118189 -0.001532 0.000841 0.001199 -0.020145 14 O 0.066459 -0.028388 -0.000011 0.000000 0.000090 0.006315 15 H 0.003849 0.001114 -0.000029 0.000001 0.000031 0.000326 16 H -0.008566 -0.030725 -0.000222 -0.000089 0.000111 -0.000404 17 H 0.001973 0.011194 -0.000016 0.000253 -0.000001 0.000000 18 H 0.000846 -0.000570 0.000097 -0.000005 -0.000002 0.000000 19 H 0.000846 -0.000570 0.000097 -0.000005 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.006728 -0.000178 0.001135 -0.000590 0.401967 0.418425 2 O -0.015306 -0.000061 -0.000161 -0.011146 -0.046173 -0.041829 3 C -0.444019 0.055126 0.125898 -0.072255 0.011530 -0.018321 4 C 0.646286 -0.025864 0.192243 0.461474 -0.009678 0.002800 5 C -0.741725 0.088826 -0.291396 -0.023285 -0.000395 0.009311 6 C 0.018169 -0.219826 -0.115716 0.005189 -0.000476 0.000660 7 C -0.030288 0.066459 0.003849 -0.008566 0.001973 0.000846 8 C 0.118189 -0.028388 0.001114 -0.030725 0.011194 -0.000570 9 O -0.001532 -0.000011 -0.000029 -0.000222 -0.000016 0.000097 10 H 0.000841 0.000000 0.000001 -0.000089 0.000253 -0.000005 11 H 0.001199 0.000090 0.000031 0.000111 -0.000001 -0.000002 12 H -0.020145 0.006315 0.000326 -0.000404 0.000000 0.000000 13 C 5.573030 0.380428 0.404818 0.004174 -0.000082 0.001038 14 O 0.380428 8.162877 -0.069630 0.000137 0.000000 -0.000003 15 H 0.404818 -0.069630 0.665200 0.010835 0.000002 0.000008 16 H 0.004174 0.000137 0.010835 0.571171 0.000008 -0.000299 17 H -0.000082 0.000000 0.000002 0.000008 0.538261 -0.026122 18 H 0.001038 -0.000003 0.000008 -0.000299 -0.026122 0.559291 19 H 0.001038 -0.000003 0.000008 -0.000299 -0.026122 -0.047392 19 1 C 0.418425 2 O -0.041829 3 C -0.018321 4 C 0.002800 5 C 0.009311 6 C 0.000660 7 C 0.000846 8 C -0.000570 9 O 0.000097 10 H -0.000005 11 H -0.000002 12 H 0.000000 13 C 0.001038 14 O -0.000003 15 H 0.000008 16 H -0.000299 17 H -0.026122 18 H -0.047392 19 H 0.559291 Mulliken charges: 1 1 C -0.129205 2 O -0.568917 3 C 0.217056 4 C -0.377133 5 C 0.514907 6 C -0.200116 7 C -0.004755 8 C 0.182391 9 O -0.458858 10 H 0.311013 11 H 0.103479 12 H 0.121568 13 C 0.110617 14 O -0.416294 15 H 0.071461 16 H 0.094781 17 H 0.143878 18 H 0.142065 19 H 0.142065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298803 2 O -0.568917 3 C 0.217056 4 C -0.282352 5 C 0.514907 6 C -0.078548 7 C 0.098724 8 C 0.182391 9 O -0.147846 13 C 0.182078 14 O -0.416294 Electronic spatial extent (au): = 1934.1411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0292 Y= 1.3915 Z= 0.0000 Tot= 5.2182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8555 YY= -60.9544 ZZ= -66.1192 XY= -10.3033 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5458 YY= 5.3553 ZZ= 0.1905 XY= -10.3033 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -110.0078 YYY= 13.0457 ZZZ= 0.0000 XYY= -6.7076 XXY= -19.7935 XXZ= 0.0000 XZZ= -3.6365 YZZ= 1.9051 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1753.3755 YYYY= -826.4081 ZZZZ= -77.1416 XXXY= -205.3185 XXXZ= 0.0000 YYYX= -127.3557 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -395.0043 XXZZ= -278.9781 YYZZ= -154.6002 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.2415 N-N= 5.822806338121D+02 E-N=-2.416116590187D+03 KE= 5.334491356237D+02 Symmetry A' KE= 5.118470914126D+02 Symmetry A" KE= 2.160204421108D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186554 29.126757 2 O -19.174148 29.127304 3 O -19.116283 29.127814 4 O -10.257544 15.954604 5 O -10.257504 15.955194 6 O -10.254719 15.954653 7 O -10.249025 15.957674 8 O -10.200057 15.950442 9 O -10.190147 15.950573 10 O -10.188866 15.950193 11 O -10.188141 15.953581 12 O -1.107117 2.479984 13 O -1.077766 2.671708 14 O -1.045944 2.707784 15 O -0.878196 1.599081 16 O -0.784710 1.777509 17 O -0.778857 1.678578 18 O -0.727178 1.671750 19 O -0.666429 1.770937 20 O -0.634584 1.526128 21 O -0.591150 1.737460 22 O -0.580445 1.649227 23 O -0.528078 1.776471 24 O -0.517822 1.623170 25 O -0.500192 1.301769 26 O -0.494103 1.426022 27 O -0.470274 1.392782 28 O -0.452203 1.654148 29 O -0.439233 2.138049 30 O -0.439046 1.355295 31 O -0.418591 1.727545 32 O -0.406822 1.894301 33 O -0.405197 1.591216 34 O -0.374863 2.079985 35 O -0.370168 1.854095 36 O -0.369427 1.716228 37 O -0.340497 1.589437 38 O -0.268183 1.361145 39 O -0.261728 2.215907 40 O -0.236790 1.748065 41 V -0.067373 1.700396 42 V -0.024572 1.352931 43 V -0.011818 0.383006 44 V -0.005698 0.594403 45 V 0.017290 0.292289 46 V 0.021630 0.358538 47 V 0.022430 0.874043 48 V 0.039347 0.766870 49 V 0.039624 0.402873 50 V 0.042109 0.317117 51 V 0.054672 0.431328 52 V 0.064672 0.346306 53 V 0.065800 0.614515 54 V 0.073493 0.371223 55 V 0.077304 0.350992 56 V 0.088298 0.390561 57 V 0.102452 0.346423 58 V 0.106003 0.615883 59 V 0.109598 0.446921 60 V 0.114360 0.863553 61 V 0.117429 0.707086 62 V 0.127576 0.471236 63 V 0.129291 0.423369 64 V 0.138121 0.410372 65 V 0.150801 0.745546 66 V 0.151208 0.723853 67 V 0.158947 1.020035 68 V 0.162856 0.790174 69 V 0.165397 0.778605 70 V 0.170324 0.523923 71 V 0.175577 1.126588 72 V 0.185413 0.605455 73 V 0.187258 0.615375 74 V 0.193414 0.749493 75 V 0.201629 1.343581 76 V 0.202985 0.896553 77 V 0.209992 0.732033 78 V 0.219730 1.016589 79 V 0.221185 0.879765 80 V 0.228598 0.760379 81 V 0.237624 0.947047 82 V 0.238003 0.581943 83 V 0.240764 0.636972 84 V 0.253509 0.731497 85 V 0.264585 0.977271 86 V 0.266965 0.998955 87 V 0.275490 0.995945 88 V 0.279213 0.853671 89 V 0.280673 0.682724 90 V 0.288185 0.917368 91 V 0.296950 0.973037 92 V 0.310791 1.084403 93 V 0.310979 0.719688 94 V 0.325035 1.194081 95 V 0.327503 1.003934 96 V 0.331662 1.436746 97 V 0.342428 1.090034 98 V 0.352097 1.296043 99 V 0.361462 1.241384 100 V 0.372038 1.172530 101 V 0.384323 1.043782 102 V 0.400296 1.658343 103 V 0.406733 0.868358 104 V 0.423496 1.294074 105 V 0.432357 1.175763 106 V 0.458287 1.569313 107 V 0.471967 1.701925 108 V 0.479366 1.175724 109 V 0.483703 1.594939 110 V 0.505351 1.675653 111 V 0.514133 1.559026 112 V 0.518232 1.249962 113 V 0.521092 1.385068 114 V 0.529204 1.285501 115 V 0.535218 1.776536 116 V 0.549043 1.717952 117 V 0.558869 1.336324 118 V 0.563746 1.697163 119 V 0.570563 1.633641 120 V 0.581501 1.486094 121 V 0.588858 1.356638 122 V 0.599657 1.485262 123 V 0.606924 1.598906 124 V 0.612737 1.512763 125 V 0.632303 1.770332 126 V 0.633881 1.451980 127 V 0.639457 2.032928 128 V 0.659179 1.997892 129 V 0.682149 1.503477 130 V 0.688353 1.787899 131 V 0.694217 2.293667 132 V 0.707940 1.451523 133 V 0.708981 1.884293 134 V 0.711358 2.107611 135 V 0.733041 1.776182 136 V 0.737923 1.407469 137 V 0.752105 1.866704 138 V 0.762316 1.488282 139 V 0.768506 2.179477 140 V 0.797417 1.518824 141 V 0.801405 1.736295 142 V 0.808656 1.826880 143 V 0.818550 2.091679 144 V 0.823874 1.713267 145 V 0.834293 2.011935 146 V 0.848776 1.887651 147 V 0.866700 1.647738 148 V 0.875174 2.095500 149 V 0.894544 1.929852 150 V 0.910152 1.857917 151 V 0.912002 1.748133 152 V 0.952923 1.910113 153 V 0.959667 1.717183 154 V 0.965567 1.825032 155 V 1.005841 1.951761 156 V 1.021414 1.677499 157 V 1.028211 1.782633 158 V 1.044788 1.804343 159 V 1.056305 1.876919 160 V 1.066793 1.823154 161 V 1.072518 2.163118 162 V 1.093432 1.996063 163 V 1.097319 2.089616 164 V 1.111127 2.242029 165 V 1.122472 2.002388 166 V 1.129492 2.376788 167 V 1.146902 2.468353 168 V 1.169838 2.153315 169 V 1.187099 2.343254 170 V 1.189485 2.003906 171 V 1.200639 2.398754 172 V 1.216415 2.185972 173 V 1.219507 1.945705 174 V 1.237171 2.095417 175 V 1.237437 2.264218 176 V 1.283502 2.715200 177 V 1.292536 2.532739 178 V 1.308240 2.520800 179 V 1.332183 2.227540 180 V 1.333359 2.439756 181 V 1.343100 2.479760 182 V 1.348984 2.105362 183 V 1.377268 2.752609 184 V 1.385497 2.594151 185 V 1.405083 2.518264 186 V 1.417835 2.108300 187 V 1.464141 2.673254 188 V 1.482671 2.928248 189 V 1.510949 2.280631 190 V 1.552977 3.017401 191 V 1.556332 2.382639 192 V 1.556551 2.804430 193 V 1.593165 3.051900 194 V 1.611277 2.966338 195 V 1.623858 3.120695 196 V 1.651492 2.356962 197 V 1.674202 3.175465 198 V 1.696641 3.374317 199 V 1.725560 3.247791 200 V 1.735582 3.288493 201 V 1.736468 2.568273 202 V 1.769831 2.698577 203 V 1.778333 3.264549 204 V 1.795824 2.871652 205 V 1.823628 2.912552 206 V 1.832748 3.191997 207 V 1.864147 2.769788 208 V 1.888454 2.964232 209 V 1.898387 2.777565 210 V 1.953970 2.829673 211 V 1.986323 3.465417 212 V 2.007339 2.995361 213 V 2.021791 3.377892 214 V 2.060409 3.496724 215 V 2.063333 3.036102 216 V 2.117811 2.935191 217 V 2.124217 3.676135 218 V 2.143954 3.910312 219 V 2.176270 3.497079 220 V 2.219842 4.071708 221 V 2.223306 3.241792 222 V 2.249011 3.976235 223 V 2.295562 4.187606 224 V 2.316240 4.108202 225 V 2.344277 4.118022 226 V 2.371048 4.069580 227 V 2.372298 3.150327 228 V 2.434657 4.047898 229 V 2.497225 4.124351 230 V 2.527383 3.850958 231 V 2.555093 3.797703 232 V 2.594321 4.123315 233 V 2.606685 5.195121 234 V 2.610936 3.948805 235 V 2.630483 5.083324 236 V 2.646408 4.075632 237 V 2.680793 4.093277 238 V 2.695328 4.256231 239 V 2.714737 4.299737 240 V 2.730180 6.130823 241 V 2.752277 4.241493 242 V 2.755014 4.209294 243 V 2.796754 4.321777 244 V 2.843047 6.233196 245 V 2.865050 4.548683 246 V 2.872173 6.213936 247 V 2.885351 4.861406 248 V 2.906064 6.209739 249 V 2.911025 6.165250 250 V 3.010603 5.025914 251 V 3.034903 4.880745 252 V 3.066430 4.881469 253 V 3.070352 5.519641 254 V 3.090578 5.720067 255 V 3.092864 5.818365 256 V 3.114057 5.969187 257 V 3.150277 5.546755 258 V 3.159688 5.474683 259 V 3.175303 5.219158 260 V 3.207988 5.623834 261 V 3.254754 5.075589 262 V 3.257130 5.800395 263 V 3.287333 5.029334 264 V 3.308890 4.989916 265 V 3.334636 5.092406 266 V 3.337418 5.660254 267 V 3.371373 5.647902 268 V 3.372832 5.057880 269 V 3.378486 5.058896 270 V 3.394860 5.740125 271 V 3.417942 6.055312 272 V 3.436612 6.020151 273 V 3.450214 6.264993 274 V 3.465608 5.214558 275 V 3.480848 6.089349 276 V 3.498263 6.115506 277 V 3.541642 6.439812 278 V 3.564395 5.321834 279 V 3.578635 6.350931 280 V 3.591368 5.348377 281 V 3.611122 6.578742 282 V 3.620978 5.381873 283 V 3.626135 5.365181 284 V 3.646187 5.853271 285 V 3.659866 6.029800 286 V 3.685323 5.377992 287 V 3.687370 6.794243 288 V 3.723641 6.311920 289 V 3.771233 5.553555 290 V 3.783348 6.170127 291 V 3.812222 6.151836 292 V 3.868750 6.266523 293 V 3.915724 6.024066 294 V 3.947505 6.785925 295 V 3.963156 6.492187 296 V 3.987134 6.550730 297 V 3.998708 6.305813 298 V 4.011422 6.355429 299 V 4.068297 6.133692 300 V 4.092614 6.280372 301 V 4.149276 6.211665 302 V 4.162741 6.314458 303 V 4.201996 6.286517 304 V 4.241498 6.477145 305 V 4.442247 7.081587 306 V 4.482114 7.096842 307 V 4.671558 7.277957 308 V 4.799781 7.858536 309 V 4.857046 8.311446 310 V 4.974582 11.784751 311 V 5.035474 11.824782 312 V 5.047533 11.791409 313 V 5.241623 11.366905 314 V 5.265394 8.900026 315 V 5.440863 11.832573 316 V 5.602146 11.787242 317 V 5.847123 12.118206 318 V 6.011814 12.280884 319 V 6.055709 12.251756 320 V 6.797566 10.193249 321 V 6.826537 10.274367 322 V 6.866784 10.265258 323 V 6.903016 10.365438 324 V 6.977359 10.424735 325 V 7.015659 10.473940 326 V 7.018144 10.443874 327 V 7.025261 10.469385 328 V 7.064009 10.527007 329 V 7.224248 10.647481 330 V 7.257380 10.656160 331 V 7.291485 10.751261 332 V 7.342704 10.883939 333 V 7.443741 10.932588 334 V 7.513376 11.029805 335 V 23.706487 60.290488 336 V 23.961319 60.337875 337 V 23.981505 60.386365 338 V 24.037876 60.391952 339 V 24.078275 60.402790 340 V 24.155881 60.478526 341 V 24.174576 60.490508 342 V 24.198962 60.485127 343 V 49.972350 123.686541 344 V 50.007110 123.686766 345 V 50.048922 123.673326 Total kinetic energy from orbitals= 5.334491356237D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/152162/Gau-22431.EIn" output file "/scratch/webmo-13362/152162/Gau-22431.EOu" message file "/scratch/webmo-13362/152162/Gau-22431.EMs" fchk file "/scratch/webmo-13362/152162/Gau-22431.EFC" mat. el file "/scratch/webmo-13362/152162/Gau-22431.EUF" Writing Wrt12E file "/scratch/webmo-13362/152162/Gau-22431.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 59685 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Vanillin NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24891 2 C 1 s Val( 2s) 1.08672 -0.22700 3 C 1 s Ryd( 3s) 0.00185 0.95112 4 C 1 s Ryd( 4s) 0.00003 14.90007 5 C 1 s Ryd( 5s) 0.00001 6.86060 6 C 1 px Val( 2p) 1.15269 -0.13715 7 C 1 px Ryd( 3p) 0.00195 0.87499 8 C 1 px Ryd( 4p) 0.00021 2.15519 9 C 1 px Ryd( 5p) 0.00007 1.95895 10 C 1 py Val( 2p) 0.75953 -0.09029 11 C 1 py Ryd( 3p) 0.00319 0.70383 12 C 1 py Ryd( 4p) 0.00014 1.91720 13 C 1 py Ryd( 5p) 0.00006 1.87132 14 C 1 pz Val( 2p) 1.18447 -0.13584 15 C 1 pz Ryd( 3p) 0.00034 0.65167 16 C 1 pz Ryd( 4p) 0.00008 1.55653 17 C 1 pz Ryd( 5p) 0.00002 1.64395 18 C 1 dxy Ryd( 3d) 0.00102 2.08107 19 C 1 dxy Ryd( 4d) 0.00006 2.81263 20 C 1 dxz Ryd( 3d) 0.00063 1.93833 21 C 1 dxz Ryd( 4d) 0.00005 2.54407 22 C 1 dyz Ryd( 3d) 0.00170 1.92845 23 C 1 dyz Ryd( 4d) 0.00001 2.72672 24 C 1 dx2y2 Ryd( 3d) 0.00154 2.12927 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.12520 26 C 1 dz2 Ryd( 3d) 0.00112 2.11689 27 C 1 dz2 Ryd( 4d) 0.00003 2.93386 28 O 2 s Cor( 1s) 2.00000 -19.18649 29 O 2 s Val( 2s) 1.59374 -0.74197 30 O 2 s Ryd( 3s) 0.00150 2.18108 31 O 2 s Ryd( 4s) 0.00011 1.58586 32 O 2 s Ryd( 5s) 0.00000 48.84322 33 O 2 px Val( 2p) 1.52581 -0.33611 34 O 2 px Ryd( 3p) 0.00286 0.93624 35 O 2 px Ryd( 4p) 0.00068 1.01646 36 O 2 px Ryd( 5p) 0.00003 5.13556 37 O 2 py Val( 2p) 1.56881 -0.34006 38 O 2 py Ryd( 3p) 0.00254 1.32998 39 O 2 py Ryd( 4p) 0.00038 1.16214 40 O 2 py Ryd( 5p) 0.00002 4.72446 41 O 2 pz Val( 2p) 1.86163 -0.34557 42 O 2 pz Ryd( 3p) 0.00514 0.49642 43 O 2 pz Ryd( 4p) 0.00016 0.89306 44 O 2 pz Ryd( 5p) 0.00003 4.93634 45 O 2 dxy Ryd( 3d) 0.00159 2.16427 46 O 2 dxy Ryd( 4d) 0.00008 7.16060 47 O 2 dxz Ryd( 3d) 0.00133 1.80745 48 O 2 dxz Ryd( 4d) 0.00002 6.91384 49 O 2 dyz Ryd( 3d) 0.00081 1.76365 50 O 2 dyz Ryd( 4d) 0.00003 6.90842 51 O 2 dx2y2 Ryd( 3d) 0.00370 2.33948 52 O 2 dx2y2 Ryd( 4d) 0.00004 7.16796 53 O 2 dz2 Ryd( 3d) 0.00188 1.95846 54 O 2 dz2 Ryd( 4d) 0.00001 6.96440 55 C 3 s Cor( 1s) 1.99999 -10.25462 56 C 3 s Val( 2s) 0.82336 -0.08580 57 C 3 s Ryd( 3s) 0.00098 2.20430 58 C 3 s Ryd( 4s) 0.00017 8.78836 59 C 3 s Ryd( 5s) 0.00003 6.03211 60 C 3 px Val( 2p) 0.78321 -0.02027 61 C 3 px Ryd( 3p) 0.00716 1.26328 62 C 3 px Ryd( 4p) 0.00040 1.08664 63 C 3 px Ryd( 5p) 0.00019 3.43005 64 C 3 py Val( 2p) 1.07336 -0.05932 65 C 3 py Ryd( 3p) 0.00313 1.33677 66 C 3 py Ryd( 4p) 0.00029 1.92886 67 C 3 py Ryd( 5p) 0.00028 3.17989 68 C 3 pz Val( 2p) 1.04396 -0.14406 69 C 3 pz Ryd( 3p) 0.00070 0.69358 70 C 3 pz Ryd( 4p) 0.00016 0.42756 71 C 3 pz Ryd( 5p) 0.00006 2.53118 72 C 3 dxy Ryd( 4d) 0.00081 2.88775 73 C 3 dxy Ryd( 3d) 0.00088 3.72765 74 C 3 dxz Ryd( 3d) 0.00148 1.79802 75 C 3 dxz Ryd( 4d) 0.00016 2.82546 76 C 3 dyz Ryd( 3d) 0.00058 1.72600 77 C 3 dyz Ryd( 4d) 0.00003 2.82401 78 C 3 dx2y2 Ryd( 3d) 0.00099 2.68356 79 C 3 dx2y2 Ryd( 4d) 0.00098 3.78224 80 C 3 dz2 Ryd( 3d) 0.00100 2.61897 81 C 3 dz2 Ryd( 4d) 0.00018 3.40520 82 C 4 s Cor( 1s) 1.99999 -10.19994 83 C 4 s Val( 2s) 0.93771 -0.10068 84 C 4 s Ryd( 3s) 0.00078 3.83057 85 C 4 s Ryd( 4s) 0.00011 10.61621 86 C 4 s Ryd( 5s) 0.00002 11.02253 87 C 4 px Val( 2p) 1.07541 -0.04381 88 C 4 px Ryd( 3p) 0.00249 0.91458 89 C 4 px Ryd( 4p) 0.00033 1.56734 90 C 4 px Ryd( 5p) 0.00020 3.62051 91 C 4 py Val( 2p) 1.17196 -0.07026 92 C 4 py Ryd( 3p) 0.00431 1.43796 93 C 4 py Ryd( 4p) 0.00060 0.57419 94 C 4 py Ryd( 5p) 0.00007 3.76993 95 C 4 pz Val( 2p) 1.03684 -0.13636 96 C 4 pz Ryd( 3p) 0.00147 0.52490 97 C 4 pz Ryd( 4p) 0.00032 0.33400 98 C 4 pz Ryd( 5p) 0.00003 2.76547 99 C 4 dxy Ryd( 3d) 0.00114 2.45680 100 C 4 dxy Ryd( 4d) 0.00035 3.92538 101 C 4 dxz Ryd( 3d) 0.00052 1.22352 102 C 4 dxz Ryd( 4d) 0.00009 3.26829 103 C 4 dyz Ryd( 3d) 0.00063 1.24832 104 C 4 dyz Ryd( 4d) 0.00003 3.17068 105 C 4 dx2y2 Ryd( 3d) 0.00090 2.35452 106 C 4 dx2y2 Ryd( 4d) 0.00059 3.89881 107 C 4 dz2 Ryd( 3d) 0.00154 1.98835 108 C 4 dz2 Ryd( 4d) 0.00002 3.57054 109 C 5 s Cor( 1s) 1.99999 -10.18999 110 C 5 s Val( 2s) 0.91159 -0.07881 111 C 5 s Ryd( 3s) 0.00097 1.49562 112 C 5 s Ryd( 4s) 0.00026 8.81338 113 C 5 s Ryd( 5s) 0.00001 13.23912 114 C 5 px Val( 2p) 1.07993 -0.03955 115 C 5 px Ryd( 3p) 0.00679 1.27733 116 C 5 px Ryd( 4p) 0.00033 2.40139 117 C 5 px Ryd( 5p) 0.00013 3.53315 118 C 5 py Val( 2p) 1.10379 -0.04251 119 C 5 py Ryd( 3p) 0.00373 1.08361 120 C 5 py Ryd( 4p) 0.00028 2.21628 121 C 5 py Ryd( 5p) 0.00009 3.33702 122 C 5 pz Val( 2p) 1.07047 -0.11986 123 C 5 pz Ryd( 3p) 0.00085 0.56661 124 C 5 pz Ryd( 5p) 0.00004 0.84640 125 C 5 pz Ryd( 4p) 0.00008 2.28397 126 C 5 dxy Ryd( 3d) 0.00082 2.79530 127 C 5 dxy Ryd( 4d) 0.00080 3.66994 128 C 5 dxz Ryd( 3d) 0.00039 1.19713 129 C 5 dxz Ryd( 4d) 0.00012 3.44185 130 C 5 dyz Ryd( 3d) 0.00028 1.21017 131 C 5 dyz Ryd( 4d) 0.00016 3.44408 132 C 5 dx2y2 Ryd( 3d) 0.00077 2.76036 133 C 5 dx2y2 Ryd( 4d) 0.00073 3.65574 134 C 5 dz2 Ryd( 3d) 0.00111 2.23499 135 C 5 dz2 Ryd( 4d) 0.00004 3.70314 136 C 6 s Cor( 1s) 1.99999 -10.18867 137 C 6 s Val( 2s) 0.94331 -0.08773 138 C 6 s Ryd( 3s) 0.00099 1.78780 139 C 6 s Ryd( 4s) 0.00006 12.67573 140 C 6 s Ryd( 5s) 0.00001 6.55920 141 C 6 px Val( 2p) 1.17450 -0.05129 142 C 6 px Ryd( 3p) 0.00572 1.30772 143 C 6 px Ryd( 4p) 0.00031 0.62648 144 C 6 px Ryd( 5p) 0.00006 3.69383 145 C 6 py Val( 2p) 1.05953 -0.01994 146 C 6 py Ryd( 3p) 0.00401 0.87990 147 C 6 py Ryd( 5p) 0.00014 1.43472 148 C 6 py Ryd( 4p) 0.00015 3.45326 149 C 6 pz Val( 2p) 0.95508 -0.11597 150 C 6 pz Ryd( 3p) 0.00093 0.54305 151 C 6 pz Ryd( 4p) 0.00035 0.30230 152 C 6 pz Ryd( 5p) 0.00002 2.76856 153 C 6 dxy Ryd( 3d) 0.00114 2.28503 154 C 6 dxy Ryd( 4d) 0.00039 3.85065 155 C 6 dxz Ryd( 3d) 0.00059 1.25292 156 C 6 dxz Ryd( 4d) 0.00003 3.14052 157 C 6 dyz Ryd( 3d) 0.00026 1.25034 158 C 6 dyz Ryd( 4d) 0.00015 3.24400 159 C 6 dx2y2 Ryd( 3d) 0.00095 2.25736 160 C 6 dx2y2 Ryd( 4d) 0.00058 3.85668 161 C 6 dz2 Ryd( 3d) 0.00147 1.85919 162 C 6 dz2 Ryd( 4d) 0.00003 3.50479 163 C 7 s Cor( 1s) 1.99999 -10.18819 164 C 7 s Val( 2s) 0.95157 -0.09972 165 C 7 s Ryd( 3s) 0.00110 1.46016 166 C 7 s Ryd( 4s) 0.00004 17.76523 167 C 7 s Ryd( 5s) 0.00002 2.58252 168 C 7 px Val( 2p) 1.05445 -0.03222 169 C 7 px Ryd( 3p) 0.00370 0.85316 170 C 7 px Ryd( 4p) 0.00015 2.00311 171 C 7 px Ryd( 5p) 0.00012 3.30962 172 C 7 py Val( 2p) 1.18391 -0.06405 173 C 7 py Ryd( 3p) 0.00559 1.31592 174 C 7 py Ryd( 4p) 0.00021 0.56806 175 C 7 py Ryd( 5p) 0.00006 3.65746 176 C 7 pz Val( 2p) 1.03603 -0.12507 177 C 7 pz Ryd( 3p) 0.00126 0.55305 178 C 7 pz Ryd( 4p) 0.00036 0.33339 179 C 7 pz Ryd( 5p) 0.00002 2.70087 180 C 7 dxy Ryd( 3d) 0.00106 2.31185 181 C 7 dxy Ryd( 4d) 0.00031 3.84765 182 C 7 dxz Ryd( 3d) 0.00043 1.21579 183 C 7 dxz Ryd( 4d) 0.00009 3.27432 184 C 7 dyz Ryd( 3d) 0.00071 1.21719 185 C 7 dyz Ryd( 4d) 0.00004 3.18411 186 C 7 dx2y2 Ryd( 3d) 0.00115 2.33862 187 C 7 dx2y2 Ryd( 4d) 0.00064 3.87637 188 C 7 dz2 Ryd( 3d) 0.00152 1.88474 189 C 7 dz2 Ryd( 4d) 0.00002 3.52576 190 C 8 s Cor( 1s) 1.99999 -10.25741 191 C 8 s Val( 2s) 0.83162 -0.08887 192 C 8 s Ryd( 3s) 0.00122 1.46200 193 C 8 s Ryd( 4s) 0.00022 12.92938 194 C 8 s Ryd( 5s) 0.00002 3.97630 195 C 8 px Val( 2p) 0.93476 -0.04553 196 C 8 px Ryd( 3p) 0.00425 1.14479 197 C 8 px Ryd( 5p) 0.00024 1.56383 198 C 8 px Ryd( 4p) 0.00025 2.91976 199 C 8 py Val( 2p) 0.92605 -0.03297 200 C 8 py Ryd( 3p) 0.00755 1.29734 201 C 8 py Ryd( 4p) 0.00040 2.30990 202 C 8 py Ryd( 5p) 0.00013 2.49532 203 C 8 pz Val( 2p) 0.96630 -0.13689 204 C 8 pz Ryd( 3p) 0.00055 0.73733 205 C 8 pz Ryd( 4p) 0.00026 0.87581 206 C 8 pz Ryd( 5p) 0.00004 1.98096 207 C 8 dxy Ryd( 4d) 0.00087 2.49552 208 C 8 dxy Ryd( 3d) 0.00112 3.75259 209 C 8 dxz Ryd( 3d) 0.00149 1.69119 210 C 8 dxz Ryd( 4d) 0.00006 2.85993 211 C 8 dyz Ryd( 3d) 0.00099 1.69298 212 C 8 dyz Ryd( 4d) 0.00011 2.87333 213 C 8 dx2y2 Ryd( 3d) 0.00109 2.76296 214 C 8 dx2y2 Ryd( 4d) 0.00060 3.73888 215 C 8 dz2 Ryd( 3d) 0.00108 2.49708 216 C 8 dz2 Ryd( 4d) 0.00019 3.41432 217 O 9 s Cor( 1s) 2.00000 -19.17399 218 O 9 s Val( 2s) 1.65391 -0.75417 219 O 9 s Ryd( 3s) 0.00019 2.76902 220 O 9 s Ryd( 4s) 0.00003 2.46841 221 O 9 s Ryd( 5s) 0.00000 47.36166 222 O 9 px Val( 2p) 1.43623 -0.31548 223 O 9 px Ryd( 3p) 0.00218 0.69974 224 O 9 px Ryd( 4p) 0.00019 1.13031 225 O 9 px Ryd( 5p) 0.00002 5.54181 226 O 9 py Val( 2p) 1.70594 -0.34196 227 O 9 py Ryd( 3p) 0.00153 0.60727 228 O 9 py Ryd( 4p) 0.00023 1.08965 229 O 9 py Ryd( 5p) 0.00002 5.26943 230 O 9 pz Val( 2p) 1.85288 -0.33820 231 O 9 pz Ryd( 3p) 0.00371 0.43926 232 O 9 pz Ryd( 4p) 0.00005 1.03016 233 O 9 pz Ryd( 5p) 0.00003 4.86150 234 O 9 dxy Ryd( 3d) 0.00581 2.25189 235 O 9 dxy Ryd( 4d) 0.00002 7.02227 236 O 9 dxz Ryd( 3d) 0.00017 1.67558 237 O 9 dxz Ryd( 4d) 0.00001 6.84598 238 O 9 dyz Ryd( 3d) 0.00349 1.66853 239 O 9 dyz Ryd( 4d) 0.00002 6.83507 240 O 9 dx2y2 Ryd( 3d) 0.00233 2.07140 241 O 9 dx2y2 Ryd( 4d) 0.00005 7.10066 242 O 9 dz2 Ryd( 3d) 0.00267 1.91816 243 O 9 dz2 Ryd( 4d) 0.00001 6.91802 244 H 10 s Val( 1s) 0.50233 0.10734 245 H 10 s Ryd( 2s) 0.00093 1.80101 246 H 10 s Ryd( 3s) 0.00014 1.51965 247 H 10 px Ryd( 2p) 0.00043 2.71141 248 H 10 py Ryd( 2p) 0.00045 2.18424 249 H 10 pz Ryd( 2p) 0.00091 1.75705 250 H 11 s Val( 1s) 0.77295 0.05210 251 H 11 s Ryd( 2s) 0.00112 0.70581 252 H 11 s Ryd( 3s) 0.00015 2.38406 253 H 11 px Ryd( 2p) 0.00010 2.30194 254 H 11 py Ryd( 2p) 0.00075 2.55273 255 H 11 pz Ryd( 2p) 0.00014 1.81203 256 H 12 s Val( 1s) 0.76641 0.07030 257 H 12 s Ryd( 2s) 0.00124 0.91116 258 H 12 s Ryd( 3s) 0.00019 2.31440 259 H 12 px Ryd( 2p) 0.00076 2.55455 260 H 12 py Ryd( 2p) 0.00013 2.33514 261 H 12 pz Ryd( 2p) 0.00012 1.81917 262 C 13 s Cor( 1s) 1.99999 -10.25740 263 C 13 s Val( 2s) 0.90834 -0.12683 264 C 13 s Ryd( 3s) 0.00822 0.94124 265 C 13 s Ryd( 4s) 0.00008 14.58334 266 C 13 s Ryd( 5s) 0.00002 3.54785 267 C 13 px Val( 2p) 0.82839 0.02097 268 C 13 px Ryd( 3p) 0.01456 1.16124 269 C 13 px Ryd( 4p) 0.00021 2.09336 270 C 13 px Ryd( 5p) 0.00010 2.66824 271 C 13 py Val( 2p) 1.07098 -0.06136 272 C 13 py Ryd( 3p) 0.00214 1.19408 273 C 13 py Ryd( 5p) 0.00008 1.81908 274 C 13 py Ryd( 4p) 0.00011 2.37857 275 C 13 pz Val( 2p) 0.73524 -0.12282 276 C 13 pz Ryd( 3p) 0.00073 0.79902 277 C 13 pz Ryd( 4p) 0.00014 0.96559 278 C 13 pz Ryd( 5p) 0.00001 1.72678 279 C 13 dxy Ryd( 3d) 0.00265 2.65611 280 C 13 dxy Ryd( 4d) 0.00019 3.11879 281 C 13 dxz Ryd( 3d) 0.00152 2.30367 282 C 13 dxz Ryd( 4d) 0.00015 2.18659 283 C 13 dyz Ryd( 3d) 0.00019 2.23956 284 C 13 dyz Ryd( 4d) 0.00004 2.03259 285 C 13 dx2y2 Ryd( 3d) 0.00111 2.67405 286 C 13 dx2y2 Ryd( 4d) 0.00054 3.14396 287 C 13 dz2 Ryd( 3d) 0.00055 2.51945 288 C 13 dz2 Ryd( 4d) 0.00011 2.62107 289 O 14 s Cor( 1s) 2.00000 -19.11557 290 O 14 s Val( 2s) 1.70312 -0.67337 291 O 14 s Ryd( 3s) 0.00062 2.70176 292 O 14 s Ryd( 4s) 0.00005 1.36543 293 O 14 s Ryd( 5s) 0.00000 47.85466 294 O 14 px Val( 2p) 1.58768 -0.27671 295 O 14 px Ryd( 3p) 0.00058 0.88123 296 O 14 px Ryd( 4p) 0.00025 1.32008 297 O 14 px Ryd( 5p) 0.00003 5.61399 298 O 14 py Val( 2p) 1.86145 -0.26367 299 O 14 py Ryd( 3p) 0.00383 0.68054 300 O 14 py Ryd( 4p) 0.00004 1.40935 301 O 14 py Ryd( 5p) 0.00001 4.93797 302 O 14 pz Val( 2p) 1.37268 -0.25046 303 O 14 pz Ryd( 3p) 0.00105 0.49284 304 O 14 pz Ryd( 4p) 0.00002 1.18535 305 O 14 pz Ryd( 5p) 0.00001 4.72051 306 O 14 dxy Ryd( 3d) 0.00475 2.00544 307 O 14 dxy Ryd( 4d) 0.00006 7.14961 308 O 14 dxz Ryd( 3d) 0.00431 1.83469 309 O 14 dxz Ryd( 4d) 0.00001 6.97692 310 O 14 dyz Ryd( 3d) 0.00018 1.62426 311 O 14 dyz Ryd( 4d) 0.00000 6.74746 312 O 14 dx2y2 Ryd( 3d) 0.00550 2.13212 313 O 14 dx2y2 Ryd( 4d) 0.00001 7.04253 314 O 14 dz2 Ryd( 3d) 0.00183 1.85923 315 O 14 dz2 Ryd( 4d) 0.00000 6.91390 316 H 15 s Val( 1s) 0.89453 -0.01686 317 H 15 s Ryd( 2s) 0.00249 0.54866 318 H 15 s Ryd( 3s) 0.00008 2.34187 319 H 15 px Ryd( 2p) 0.00012 2.23490 320 H 15 py Ryd( 2p) 0.00110 2.54093 321 H 15 pz Ryd( 2p) 0.00008 1.74533 322 H 16 s Val( 1s) 0.78170 0.03618 323 H 16 s Ryd( 2s) 0.00150 0.98136 324 H 16 s Ryd( 3s) 0.00019 2.22046 325 H 16 px Ryd( 2p) 0.00009 2.31649 326 H 16 py Ryd( 2p) 0.00078 2.55399 327 H 16 pz Ryd( 2p) 0.00021 1.80160 328 H 17 s Val( 1s) 0.80511 0.00819 329 H 17 s Ryd( 2s) 0.00030 0.49891 330 H 17 s Ryd( 3s) 0.00002 2.31226 331 H 17 px Ryd( 2p) 0.00069 2.55367 332 H 17 py Ryd( 2p) 0.00003 1.89342 333 H 17 pz Ryd( 2p) 0.00005 1.79808 334 H 18 s Val( 1s) 0.82333 -0.00320 335 H 18 s Ryd( 2s) 0.00131 0.43971 336 H 18 s Ryd( 3s) 0.00005 2.32591 337 H 18 px Ryd( 2p) 0.00012 1.95711 338 H 18 py Ryd( 2p) 0.00016 2.12891 339 H 18 pz Ryd( 2p) 0.00042 2.33307 340 H 19 s Val( 1s) 0.82333 -0.00320 341 H 19 s Ryd( 2s) 0.00131 0.43971 342 H 19 s Ryd( 3s) 0.00005 2.32591 343 H 19 px Ryd( 2p) 0.00012 1.95711 344 H 19 py Ryd( 2p) 0.00016 2.12891 345 H 19 pz Ryd( 2p) 0.00042 2.33307 Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom O 9 Population inversion found on atom H 10 Population inversion found on atom C 13 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.19761 1.99999 4.18341 0.01421 6.19761 O 2 -0.57290 2.00000 6.54999 0.02292 8.57290 C 3 0.25547 1.99999 3.72389 0.02065 5.74453 C 4 -0.23845 1.99999 4.22193 0.01654 6.23845 C 5 -0.18453 1.99999 4.16578 0.01876 6.18453 C 6 -0.15074 1.99999 4.13243 0.01832 6.15074 C 7 -0.24456 1.99999 4.22596 0.01860 6.24456 C 8 0.31855 1.99999 3.65872 0.02274 5.68145 O 9 -0.67170 2.00000 6.64895 0.02275 8.67170 H 10 0.49480 0.00000 0.50233 0.00287 0.50520 H 11 0.22480 0.00000 0.77295 0.00225 0.77520 H 12 0.23114 0.00000 0.76641 0.00245 0.76886 C 13 0.42362 1.99999 3.54295 0.03344 5.57638 O 14 -0.54804 2.00000 6.52492 0.02313 8.54804 H 15 0.10160 0.00000 0.89453 0.00387 0.89840 H 16 0.21553 0.00000 0.78170 0.00277 0.78447 H 17 0.19379 0.00000 0.80511 0.00110 0.80621 H 18 0.17461 0.00000 0.82333 0.00207 0.82539 H 19 0.17461 0.00000 0.82333 0.00207 0.82539 ==================================================================== * Total * 0.00000 21.99987 57.74862 0.25151 80.00000 Natural Population --------------------------------------------------------- Core 21.99987 ( 99.9994% of 22) Valence 57.74862 ( 99.5666% of 58) Natural Minimal Basis 79.74849 ( 99.6856% of 80) Natural Rydberg Basis 0.25151 ( 0.3144% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.10)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.96)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.82)2p( 2.90)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.28)3p( 0.01) C 5 [core]2s( 0.91)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.19)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 8 [core]2s( 0.83)2p( 2.83)3p( 0.01)3d( 0.01) O 9 [core]2s( 1.65)2p( 5.00)3p( 0.01)3d( 0.01) H 10 1s( 0.50) H 11 1s( 0.77) H 12 1s( 0.77) C 13 [core]2s( 0.91)2p( 2.63)3s( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2s( 1.70)2p( 4.82)3p( 0.01)3d( 0.02) H 15 1s( 0.89) H 16 1s( 0.78) H 17 1s( 0.81) H 18 1s( 0.82) H 19 1s( 0.82) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 74.53616 5.46384 11 20 0 9 6 7 2 2 1.89 74.53616 5.46384 11 20 0 9 6 7 3 2 1.87 76.57356 3.42644 11 22 0 7 3 4 4 2 1.86 76.47289 3.52711 11 21 0 8 3 4 5 2 1.85 76.33691 3.66309 11 20 0 9 3 4 6 2 1.70 76.99922 3.00078 11 21 0 8 2 4 7 2 1.68 77.64227 2.35773 11 22 0 7 1 4 8 2 1.65 77.64227 2.35773 11 22 0 7 1 4 9 2 1.63 77.64227 2.35773 11 22 0 7 1 4 10 2 1.62 78.15141 1.84859 11 23 0 6 0 4 11 2 1.57 78.15141 1.84859 11 23 0 6 0 4 12 2 1.52 78.15141 1.84859 11 23 0 6 0 4 13 2 1.50 78.15141 1.84859 11 23 0 6 0 4 14 2 1.49 77.66122 2.33878 11 22 0 7 0 5 15 2 1.40 77.66122 2.33878 11 22 0 7 0 5 16 2 1.62 78.15141 1.84859 11 23 0 6 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99987 ( 99.999% of 22) Valence Lewis 56.15154 ( 96.813% of 58) ================== ============================= Total Lewis 78.15141 ( 97.689% of 80) ----------------------------------------------------- Valence non-Lewis 1.70605 ( 2.133% of 80) Rydberg non-Lewis 0.14254 ( 0.178% of 80) ================== ============================= Total non-Lewis 1.84859 ( 2.311% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.96047) LP ( 1) O 2 s( 38.40%)p 1.60( 61.52%)d 0.00( 0.08%) 0.0000 0.6195 0.0151 -0.0025 0.0001 -0.5310 -0.0054 0.0037 -0.0028 -0.5771 -0.0119 -0.0012 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0101 0.0001 13. (1.86366) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0051 -0.0064 -0.0036 0.0000 0.0000 0.0248 -0.0013 0.0198 -0.0010 0.0000 0.0000 0.0000 0.0000 14. (1.97880) LP ( 1) O 9 s( 44.75%)p 1.23( 55.13%)d 0.00( 0.12%) 0.0000 0.6689 0.0019 0.0016 0.0001 0.0406 0.0037 0.0004 0.0006 -0.7414 -0.0067 0.0012 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0039 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0315 -0.0013 0.0126 0.0001 15. (1.85697) LP ( 2) O 9 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0182 -0.0022 -0.0033 0.0000 0.0000 -0.0008 0.0003 0.0431 -0.0015 0.0000 0.0000 0.0000 0.0000 16. (1.98483) LP ( 1) O 14 s( 58.79%)p 0.70( 41.13%)d 0.00( 0.08%) 0.0000 0.7667 0.0084 -0.0003 0.0000 0.6329 0.0004 0.0025 -0.0035 -0.1034 0.0029 -0.0025 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0073 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0001 0.0159 0.0004 17. (1.87793) LP ( 2) O 14 s( 0.03%)p99.99( 99.74%)d 9.06( 0.24%) 0.0000 0.0153 0.0012 0.0048 -0.0001 -0.1790 -0.0047 0.0006 -0.0004 -0.9824 -0.0171 -0.0011 0.0006 0.0000 0.0000 0.0000 0.0000 0.0461 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0148 -0.0003 -0.0008 0.0000 18. (1.99173) BD ( 1) C 1- O 2 ( 30.81%) 0.5551* C 1 s( 21.00%)p 3.75( 78.81%)d 0.01( 0.20%) 0.0000 0.4563 -0.0415 -0.0006 -0.0004 0.2995 0.0092 -0.0055 -0.0033 -0.8337 0.0568 0.0049 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 0.0113 -0.0238 0.0034 ( 69.19%) 0.8318* O 2 s( 28.67%)p 2.48( 71.13%)d 0.01( 0.20%) 0.0000 0.5350 -0.0224 0.0004 0.0001 -0.2514 0.0308 0.0006 -0.0013 0.8044 -0.0012 0.0080 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0362 -0.0014 -0.0251 0.0017 19. (1.99181) BD ( 1) C 1- H 17 ( 59.80%) 0.7733* C 1 s( 25.76%)p 2.88( 74.15%)d 0.00( 0.10%) 0.0000 0.5075 -0.0033 0.0033 -0.0004 -0.8603 -0.0155 -0.0098 -0.0032 -0.0318 -0.0015 0.0040 0.0012 0.0000 0.0000 0.0000 0.0000 0.0027 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0287 0.0017 -0.0107 0.0026 ( 40.20%) 0.6341* H 17 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0005 0.0001 0.0278 -0.0013 0.0000 20. (1.99478) BD ( 1) C 1- H 18 ( 59.24%) 0.7696* C 1 s( 26.69%)p 2.74( 73.21%)d 0.00( 0.10%) 0.0000 0.5165 0.0117 -0.0014 0.0004 0.2900 0.0152 -0.0026 -0.0035 0.3852 -0.0076 0.0005 0.0013 0.7066 0.0039 -0.0021 -0.0005 0.0106 0.0018 0.0137 -0.0004 0.0214 0.0009 0.0001 0.0001 0.0162 -0.0008 ( 40.76%) 0.6385* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0039 0.0000 -0.0065 -0.0125 -0.0206 21. (1.99478) BD ( 1) C 1- H 19 ( 59.24%) 0.7696* C 1 s( 26.69%)p 2.74( 73.21%)d 0.00( 0.10%) 0.0000 0.5165 0.0117 -0.0014 0.0004 0.2900 0.0152 -0.0026 -0.0035 0.3852 -0.0076 0.0005 0.0013 -0.7066 -0.0039 0.0021 0.0005 0.0106 0.0018 -0.0137 0.0004 -0.0214 -0.0009 0.0001 0.0001 0.0162 -0.0008 ( 40.76%) 0.6385* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0039 0.0000 -0.0065 -0.0125 0.0206 22. (1.99073) BD ( 1) O 2- C 3 ( 67.72%) 0.8229* O 2 s( 32.93%)p 2.03( 66.89%)d 0.01( 0.18%) 0.0000 0.5738 -0.0031 0.0028 -0.0001 0.8076 -0.0133 0.0052 -0.0001 -0.1279 0.0057 -0.0045 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0359 0.0022 -0.0231 -0.0001 ( 32.28%) 0.5682* C 3 s( 24.82%)p 3.02( 75.04%)d 0.01( 0.14%) 0.0000 0.4979 -0.0174 -0.0033 -0.0004 -0.8387 -0.0423 -0.0056 -0.0019 0.2125 -0.0050 0.0020 0.0026 0.0000 0.0000 0.0000 0.0000 0.0108 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0224 -0.0208 0.0030 23. (1.97683) BD ( 1) C 3- C 4 ( 50.65%) 0.7117* C 3 s( 40.00%)p 1.50( 59.94%)d 0.00( 0.07%) 0.0000 0.6324 0.0005 0.0035 -0.0007 0.5210 -0.0104 0.0073 -0.0018 0.5725 0.0105 0.0002 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0085 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0017 -0.0170 -0.0046 ( 49.35%) 0.7025* C 4 s( 34.97%)p 1.86( 64.90%)d 0.00( 0.13%) 0.0000 0.5912 -0.0120 0.0003 -0.0016 -0.6124 0.0267 -0.0017 -0.0038 -0.5225 -0.0123 0.0115 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0224 0.0103 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0029 -0.0264 0.0009 24. (1.70723) BD ( 2) C 3- C 4 ( 50.26%) 0.7089* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0104 -0.0054 -0.0068 0.0000 0.0000 0.0221 0.0035 0.0033 -0.0034 0.0000 0.0000 0.0000 0.0000 ( 49.74%) 0.7053* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0148 -0.0119 -0.0039 0.0000 0.0000 -0.0089 -0.0036 -0.0221 -0.0025 0.0000 0.0000 0.0000 0.0000 25. (1.97128) BD ( 1) C 3- C 8 ( 50.29%) 0.7091* C 3 s( 34.89%)p 1.86( 65.02%)d 0.00( 0.09%) 0.0000 0.5906 0.0075 -0.0016 0.0013 0.1514 -0.0306 0.0054 -0.0019 -0.7913 0.0083 -0.0025 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0048 -0.0170 -0.0040 ( 49.71%) 0.7051* C 8 s( 35.92%)p 1.78( 64.00%)d 0.00( 0.08%) 0.0000 0.5993 0.0102 -0.0022 0.0001 -0.2322 -0.0093 0.0007 0.0004 0.7654 -0.0094 0.0088 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0045 0.0000 0.0000 0.0000 0.0000 -0.0171 0.0060 -0.0165 -0.0029 26. (1.97019) BD ( 1) C 4- C 5 ( 49.84%) 0.7060* C 4 s( 36.54%)p 1.73( 63.36%)d 0.00( 0.11%) 0.0000 0.6044 -0.0081 -0.0016 0.0013 0.7663 -0.0127 -0.0040 0.0050 -0.2137 -0.0197 0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0106 0.0089 -0.0244 0.0005 ( 50.16%) 0.7082* C 5 s( 34.16%)p 1.93( 65.76%)d 0.00( 0.08%) 0.0000 0.5844 -0.0080 0.0015 0.0010 -0.7720 0.0012 0.0004 -0.0066 0.2474 0.0197 0.0020 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0092 0.0123 -0.0210 -0.0024 27. (1.97555) BD ( 1) C 4- H 16 ( 60.91%) 0.7804* C 4 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 0.5321 0.0163 0.0018 0.0002 -0.1900 -0.0027 0.0007 -0.0003 0.8247 0.0003 -0.0047 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0089 -0.0165 0.0008 ( 39.09%) 0.6253* H 16 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0032 0.0012 0.0054 -0.0277 0.0000 28. (1.97243) BD ( 1) C 5- C 6 ( 51.28%) 0.7161* C 5 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) 0.0000 0.5925 -0.0059 -0.0001 0.0002 0.1988 0.0190 0.0045 -0.0003 -0.7799 -0.0034 0.0012 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0126 -0.0187 -0.0029 ( 48.72%) 0.6980* C 6 s( 35.53%)p 1.81( 64.34%)d 0.00( 0.13%) 0.0000 0.5961 -0.0047 -0.0027 -0.0006 -0.1587 -0.0247 0.0062 0.0008 0.7857 0.0133 0.0065 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.0091 -0.0250 0.0009 29. (1.63269) BD ( 2) C 5- C 6 ( 54.64%) 0.7392* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0125 -0.0005 -0.0079 0.0000 0.0000 -0.0006 0.0012 -0.0041 -0.0083 0.0000 0.0000 0.0000 0.0000 ( 45.36%) 0.6735* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0039 -0.0094 -0.0039 0.0000 0.0000 -0.0156 -0.0015 0.0129 0.0061 0.0000 0.0000 0.0000 0.0000 30. (1.98135) BD ( 1) C 5- C 13 ( 52.91%) 0.7274* C 5 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) 0.0000 0.5534 0.0073 -0.0025 -0.0014 0.6029 -0.0054 0.0030 -0.0001 0.5741 -0.0017 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0107 0.0138 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0152 -0.0020 ( 47.09%) 0.6862* C 13 s( 37.64%)p 1.65( 62.27%)d 0.00( 0.10%) 0.0000 0.6135 0.0021 -0.0039 -0.0007 -0.5427 -0.0020 0.0050 -0.0010 -0.5727 -0.0081 0.0029 0.0046 0.0000 0.0000 0.0000 0.0000 0.0277 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0037 -0.0123 -0.0039 31. (1.97472) BD ( 1) C 6- C 7 ( 49.55%) 0.7039* C 6 s( 35.80%)p 1.79( 64.07%)d 0.00( 0.13%) 0.0000 0.5980 -0.0182 0.0009 0.0008 -0.5625 -0.0192 0.0104 0.0023 -0.5676 -0.0403 0.0004 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0214 0.0100 0.0000 0.0000 0.0000 0.0000 0.0099 -0.0019 -0.0261 0.0018 ( 50.45%) 0.7103* C 7 s( 36.98%)p 1.70( 62.89%)d 0.00( 0.13%) 0.0000 0.6079 -0.0177 0.0006 -0.0002 0.5971 0.0356 -0.0005 0.0013 0.5202 -0.0197 -0.0098 0.0027 0.0000 0.0000 0.0000 0.0000 0.0212 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0031 -0.0255 0.0007 32. (1.97876) BD ( 1) C 6- H 12 ( 61.69%) 0.7855* C 6 s( 28.52%)p 2.51( 71.45%)d 0.00( 0.03%) 0.0000 0.5337 0.0188 0.0017 0.0000 0.8101 0.0088 -0.0023 0.0004 -0.2411 0.0020 0.0015 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0078 0.0081 -0.0131 -0.0002 ( 38.31%) 0.6189* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0019 -0.0013 -0.0271 0.0059 0.0000 33. (1.97473) BD ( 1) C 7- C 8 ( 48.89%) 0.6992* C 7 s( 34.23%)p 1.92( 65.63%)d 0.00( 0.14%) 0.0000 0.5850 -0.0048 -0.0023 0.0007 -0.7808 -0.0234 0.0062 -0.0029 0.2126 -0.0279 -0.0079 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0177 0.0092 -0.0257 -0.0001 ( 51.11%) 0.7149* C 8 s( 38.23%)p 1.61( 61.71%)d 0.00( 0.06%) 0.0000 0.6183 0.0031 0.0014 0.0004 0.7402 -0.0184 0.0068 -0.0048 -0.2604 -0.0306 0.0028 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0069 -0.0144 -0.0014 34. (1.62766) BD ( 2) C 7- C 8 ( 52.82%) 0.7267* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0190 -0.0137 -0.0029 0.0000 0.0000 -0.0156 -0.0028 0.0228 -0.0002 0.0000 0.0000 0.0000 0.0000 ( 47.18%) 0.6869* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0177 -0.0132 0.0013 0.0000 0.0000 0.0224 0.0016 0.0114 0.0083 0.0000 0.0000 0.0000 0.0000 35. (1.97857) BD ( 1) C 7- H 11 ( 61.31%) 0.7830* C 7 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.04%) 0.0000 0.5347 0.0190 0.0013 -0.0002 0.1754 0.0047 0.0001 0.0005 -0.8261 0.0061 0.0032 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0094 -0.0144 0.0000 ( 38.69%) 0.6220* H 11 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0010 -0.0013 -0.0047 0.0267 0.0000 36. (1.99324) BD ( 1) C 8- O 9 ( 33.46%) 0.5784* C 8 s( 25.52%)p 2.91( 74.33%)d 0.01( 0.14%) 0.0000 0.5046 -0.0243 0.0004 -0.0009 -0.6301 -0.0195 -0.0027 0.0022 -0.5866 -0.0422 -0.0028 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0141 0.0245 0.0000 0.0000 0.0000 0.0000 0.0089 0.0046 -0.0231 0.0006 ( 66.54%) 0.8158* O 9 s( 34.00%)p 1.93( 65.75%)d 0.01( 0.24%) 0.0000 0.5831 0.0026 -0.0022 -0.0003 0.5886 -0.0109 0.0006 0.0006 0.5576 -0.0042 0.0052 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0390 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0008 -0.0274 -0.0007 37. (1.98711) BD ( 1) O 9- H 10 ( 75.18%) 0.8671* O 9 s( 21.18%)p 3.71( 78.49%)d 0.02( 0.33%) 0.0000 0.4602 -0.0065 -0.0004 0.0001 -0.8042 0.0288 0.0031 -0.0032 0.3703 0.0074 0.0081 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0493 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0024 -0.0295 0.0015 ( 24.82%) 0.4982* H 10 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0054 -0.0006 0.0266 -0.0132 0.0000 38. (1.99504) BD ( 1) C 13- O 14 ( 34.75%) 0.5895* C 13 s( 32.77%)p 2.05( 67.10%)d 0.00( 0.14%) 0.0000 0.5680 -0.0709 0.0038 -0.0006 0.8009 0.0802 -0.0002 -0.0004 -0.1513 -0.0135 0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0041 0.0000 0.0000 0.0000 0.0000 0.0253 -0.0136 -0.0188 0.0027 ( 65.25%) 0.8078* O 14 s( 41.16%)p 1.42( 58.38%)d 0.01( 0.46%) 0.0000 0.6414 -0.0157 0.0004 0.0000 -0.7497 0.0131 -0.0040 0.0003 0.1466 -0.0071 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0560 0.0015 -0.0317 -0.0007 39. (1.98114) BD ( 2) C 13- O 14 ( 32.66%) 0.5715* C 13 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0274 0.0131 -0.0019 0.0000 0.0000 0.0367 -0.0034 -0.0079 0.0016 0.0000 0.0000 0.0000 0.0000 ( 67.34%) 0.8206* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0178 0.0028 -0.0029 0.0000 0.0000 -0.0562 -0.0008 0.0098 0.0001 0.0000 0.0000 0.0000 0.0000 40. (1.98650) BD ( 1) C 13- H 15 ( 56.91%) 0.7544* C 13 s( 29.83%)p 2.35( 70.09%)d 0.00( 0.08%) 0.0000 0.5447 0.0403 0.0011 0.0008 -0.2330 0.0237 0.0019 -0.0044 0.8036 0.0144 -0.0036 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0010 -0.0095 -0.0039 ( 43.09%) 0.6564* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0099 -0.0008 0.0078 -0.0302 0.0000 ---------------- non-Lewis ---------------------------------------------------- 41. (0.00891) BD*( 1) C 1- O 2 ( 69.19%) 0.8318* C 1 s( 21.00%)p 3.75( 78.81%)d 0.01( 0.20%) 0.0000 0.4563 -0.0415 -0.0006 -0.0004 0.2995 0.0092 -0.0055 -0.0033 -0.8337 0.0568 0.0049 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 0.0113 -0.0238 0.0034 ( 30.81%) -0.5551* O 2 s( 28.67%)p 2.48( 71.13%)d 0.01( 0.20%) 0.0000 0.5350 -0.0224 0.0004 0.0001 -0.2514 0.0308 0.0006 -0.0013 0.8044 -0.0012 0.0080 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0362 -0.0014 -0.0251 0.0017 42. (0.00832) BD*( 1) C 1- H 17 ( 40.20%) 0.6341* C 1 s( 25.76%)p 2.88( 74.15%)d 0.00( 0.10%) 0.0000 -0.5075 0.0033 -0.0033 0.0004 0.8603 0.0155 0.0098 0.0032 0.0318 0.0015 -0.0040 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0287 -0.0017 0.0107 -0.0026 ( 59.80%) -0.7733* H 17 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0005 -0.0001 -0.0278 0.0013 0.0000 43. (0.01804) BD*( 1) C 1- H 18 ( 40.76%) 0.6385* C 1 s( 26.69%)p 2.74( 73.21%)d 0.00( 0.10%) 0.0000 -0.5165 -0.0117 0.0014 -0.0004 -0.2900 -0.0152 0.0026 0.0035 -0.3852 0.0076 -0.0005 -0.0013 -0.7066 -0.0039 0.0021 0.0005 -0.0106 -0.0018 -0.0137 0.0004 -0.0214 -0.0009 -0.0001 -0.0001 -0.0162 0.0008 ( 59.24%) -0.7696* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0039 0.0000 0.0065 0.0125 0.0206 44. (0.01804) BD*( 1) C 1- H 19 ( 40.76%) 0.6385* C 1 s( 26.69%)p 2.74( 73.21%)d 0.00( 0.10%) 0.0000 -0.5165 -0.0117 0.0014 -0.0004 -0.2900 -0.0152 0.0026 0.0035 -0.3852 0.0076 -0.0005 -0.0013 0.7066 0.0039 -0.0021 -0.0005 -0.0106 -0.0018 0.0137 -0.0004 0.0214 0.0009 -0.0001 -0.0001 -0.0162 0.0008 ( 59.24%) -0.7696* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0039 0.0000 0.0065 0.0125 -0.0206 45. (0.02834) BD*( 1) O 2- C 3 ( 32.28%) 0.5682* O 2 s( 32.93%)p 2.03( 66.89%)d 0.01( 0.18%) 0.0000 -0.5738 0.0031 -0.0028 0.0001 -0.8076 0.0133 -0.0052 0.0001 0.1279 -0.0057 0.0045 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0359 -0.0022 0.0231 0.0001 ( 67.72%) -0.8229* C 3 s( 24.82%)p 3.02( 75.04%)d 0.01( 0.14%) 0.0000 -0.4979 0.0174 0.0033 0.0004 0.8387 0.0423 0.0056 0.0019 -0.2125 0.0050 -0.0020 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0224 0.0208 -0.0030 46. (0.02411) BD*( 1) C 3- C 4 ( 49.35%) 0.7025* C 3 s( 40.00%)p 1.50( 59.94%)d 0.00( 0.07%) 0.0000 0.6324 0.0005 0.0035 -0.0007 0.5210 -0.0104 0.0073 -0.0018 0.5725 0.0105 0.0002 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0085 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0017 -0.0170 -0.0046 ( 50.65%) -0.7117* C 4 s( 34.97%)p 1.86( 64.90%)d 0.00( 0.13%) 0.0000 0.5912 -0.0120 0.0003 -0.0016 -0.6124 0.0267 -0.0017 -0.0038 -0.5225 -0.0123 0.0115 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0224 0.0103 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0029 -0.0264 0.0009 47. (0.37478) BD*( 2) C 3- C 4 ( 49.74%) 0.7053* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0104 0.0054 0.0068 0.0000 0.0000 -0.0221 -0.0035 -0.0033 0.0034 0.0000 0.0000 0.0000 0.0000 ( 50.26%) -0.7089* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0148 0.0119 0.0039 0.0000 0.0000 0.0089 0.0036 0.0221 0.0025 0.0000 0.0000 0.0000 0.0000 48. (0.03739) BD*( 1) C 3- C 8 ( 49.71%) 0.7051* C 3 s( 34.89%)p 1.86( 65.02%)d 0.00( 0.09%) 0.0000 -0.5906 -0.0075 0.0016 -0.0013 -0.1514 0.0306 -0.0054 0.0019 0.7913 -0.0083 0.0025 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0010 0.0000 0.0000 0.0000 0.0000 0.0222 -0.0048 0.0170 0.0040 ( 50.29%) -0.7091* C 8 s( 35.92%)p 1.78( 64.00%)d 0.00( 0.08%) 0.0000 -0.5993 -0.0102 0.0022 -0.0001 0.2322 0.0093 -0.0007 -0.0004 -0.7654 0.0094 -0.0088 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0131 0.0045 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0060 0.0165 0.0029 49. (0.02081) BD*( 1) C 4- C 5 ( 50.16%) 0.7082* C 4 s( 36.54%)p 1.73( 63.36%)d 0.00( 0.11%) 0.0000 0.6044 -0.0081 -0.0016 0.0013 0.7663 -0.0127 -0.0040 0.0050 -0.2137 -0.0197 0.0091 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0106 0.0089 -0.0244 0.0005 ( 49.84%) -0.7060* C 5 s( 34.16%)p 1.93( 65.76%)d 0.00( 0.08%) 0.0000 0.5844 -0.0080 0.0015 0.0010 -0.7720 0.0012 0.0004 -0.0066 0.2474 0.0197 0.0020 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0092 0.0123 -0.0210 -0.0024 50. (0.01645) BD*( 1) C 4- H 16 ( 39.09%) 0.6253* C 4 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0000 -0.5321 -0.0163 -0.0018 -0.0002 0.1900 0.0027 -0.0007 0.0003 -0.8247 -0.0003 0.0047 0.0023 0.0000 0.0000 0.0000 0.0000 0.0049 0.0043 0.0000 0.0000 0.0000 0.0000 0.0060 0.0089 0.0165 -0.0008 ( 60.91%) -0.7804* H 16 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0032 -0.0012 -0.0054 0.0277 0.0000 51. (0.02378) BD*( 1) C 5- C 6 ( 48.72%) 0.6980* C 5 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) 0.0000 -0.5925 0.0059 0.0001 -0.0002 -0.1988 -0.0190 -0.0045 0.0003 0.7799 0.0034 -0.0012 0.0054 0.0000 0.0000 0.0000 0.0000 0.0005 0.0074 0.0000 0.0000 0.0000 0.0000 0.0104 0.0126 0.0187 0.0029 ( 51.28%) -0.7161* C 6 s( 35.53%)p 1.81( 64.34%)d 0.00( 0.13%) 0.0000 -0.5961 0.0047 0.0027 0.0006 0.1587 0.0247 -0.0062 -0.0008 -0.7857 -0.0133 -0.0065 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0173 0.0022 0.0000 0.0000 0.0000 0.0000 0.0168 0.0091 0.0250 -0.0009 52. (0.39356) BD*( 2) C 5- C 6 ( 45.36%) 0.6735* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0125 0.0005 0.0079 0.0000 0.0000 0.0006 -0.0012 0.0041 0.0083 0.0000 0.0000 0.0000 0.0000 ( 54.64%) -0.7392* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0039 0.0094 0.0039 0.0000 0.0000 0.0156 0.0015 -0.0129 -0.0061 0.0000 0.0000 0.0000 0.0000 53. (0.05958) BD*( 1) C 5- C 13 ( 47.09%) 0.6862* C 5 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) 0.0000 -0.5534 -0.0073 0.0025 0.0014 -0.6029 0.0054 -0.0030 0.0001 -0.5741 0.0017 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0138 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0152 0.0020 ( 52.91%) -0.7274* C 13 s( 37.64%)p 1.65( 62.27%)d 0.00( 0.10%) 0.0000 -0.6135 -0.0021 0.0039 0.0007 0.5427 0.0020 -0.0050 0.0010 0.5727 0.0081 -0.0029 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0277 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0042 0.0037 0.0123 0.0039 54. (0.01115) BD*( 1) C 6- C 7 ( 50.45%) 0.7103* C 6 s( 35.80%)p 1.79( 64.07%)d 0.00( 0.13%) 0.0000 -0.5980 0.0182 -0.0009 -0.0008 0.5625 0.0192 -0.0104 -0.0023 0.5676 0.0403 -0.0004 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0019 0.0261 -0.0018 ( 49.55%) -0.7039* C 7 s( 36.98%)p 1.70( 62.89%)d 0.00( 0.13%) 0.0000 -0.6079 0.0177 -0.0006 0.0002 -0.5971 -0.0356 0.0005 -0.0013 -0.5202 0.0197 0.0098 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0212 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0079 -0.0031 0.0255 -0.0007 55. (0.01472) BD*( 1) C 6- H 12 ( 38.31%) 0.6189* C 6 s( 28.52%)p 2.51( 71.45%)d 0.00( 0.03%) 0.0000 -0.5337 -0.0188 -0.0017 0.0000 -0.8101 -0.0088 0.0023 -0.0004 0.2411 -0.0020 -0.0015 0.0012 0.0000 0.0000 0.0000 0.0000 0.0042 0.0050 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0081 0.0131 0.0002 ( 61.69%) -0.7855* H 12 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0019 0.0013 0.0271 -0.0059 0.0000 56. (0.02179) BD*( 1) C 7- C 8 ( 51.11%) 0.7149* C 7 s( 34.23%)p 1.92( 65.63%)d 0.00( 0.14%) 0.0000 -0.5850 0.0048 0.0023 -0.0007 0.7808 0.0234 -0.0062 0.0029 -0.2126 0.0279 0.0079 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0174 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0092 0.0257 0.0001 ( 48.89%) -0.6992* C 8 s( 38.23%)p 1.61( 61.71%)d 0.00( 0.06%) 0.0000 -0.6183 -0.0031 -0.0014 -0.0004 -0.7402 0.0184 -0.0068 0.0048 0.2604 0.0306 -0.0028 0.0005 0.0000 0.0000 0.0000 0.0000 0.0116 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0069 0.0144 0.0014 57. (0.37650) BD*( 2) C 7- C 8 ( 47.18%) 0.6869* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0190 0.0137 0.0029 0.0000 0.0000 0.0156 0.0028 -0.0228 0.0002 0.0000 0.0000 0.0000 0.0000 ( 52.82%) -0.7267* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0177 0.0132 -0.0013 0.0000 0.0000 -0.0224 -0.0016 -0.0114 -0.0083 0.0000 0.0000 0.0000 0.0000 58. (0.01317) BD*( 1) C 7- H 11 ( 38.69%) 0.6220* C 7 s( 28.63%)p 2.49( 71.33%)d 0.00( 0.04%) 0.0000 -0.5347 -0.0190 -0.0013 0.0002 -0.1754 -0.0047 -0.0001 -0.0005 0.8261 -0.0061 -0.0032 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0018 0.0037 0.0000 0.0000 0.0000 0.0000 0.0079 0.0094 0.0144 0.0000 ( 61.31%) -0.7830* H 11 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0010 0.0013 0.0047 -0.0267 0.0000 59. (0.01893) BD*( 1) C 8- O 9 ( 66.54%) 0.8158* C 8 s( 25.52%)p 2.91( 74.33%)d 0.01( 0.14%) 0.0000 0.5046 -0.0243 0.0004 -0.0009 -0.6301 -0.0195 -0.0027 0.0022 -0.5866 -0.0422 -0.0028 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0141 0.0245 0.0000 0.0000 0.0000 0.0000 0.0089 0.0046 -0.0231 0.0006 ( 33.46%) -0.5784* O 9 s( 34.00%)p 1.93( 65.75%)d 0.01( 0.24%) 0.0000 0.5831 0.0026 -0.0022 -0.0003 0.5886 -0.0109 0.0006 0.0006 0.5576 -0.0042 0.0052 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0390 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0008 -0.0274 -0.0007 60. (0.01269) BD*( 1) O 9- H 10 ( 24.82%) 0.4982* O 9 s( 21.18%)p 3.71( 78.49%)d 0.02( 0.33%) 0.0000 -0.4602 0.0065 0.0004 -0.0001 0.8042 -0.0288 -0.0031 0.0032 -0.3703 -0.0074 -0.0081 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0493 0.0009 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0024 0.0295 -0.0015 ( 75.18%) -0.8671* H 10 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0054 0.0006 -0.0266 0.0132 0.0000 61. (0.00327) BD*( 1) C 13- O 14 ( 65.25%) 0.8078* C 13 s( 32.77%)p 2.05( 67.10%)d 0.00( 0.14%) 0.0000 0.5680 -0.0709 0.0038 -0.0006 0.8009 0.0802 -0.0002 -0.0004 -0.1513 -0.0135 0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0129 0.0041 0.0000 0.0000 0.0000 0.0000 0.0253 -0.0136 -0.0188 0.0027 ( 34.75%) -0.5895* O 14 s( 41.16%)p 1.42( 58.38%)d 0.01( 0.46%) 0.0000 0.6414 -0.0157 0.0004 0.0000 -0.7497 0.0131 -0.0040 0.0003 0.1466 -0.0071 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0560 0.0015 -0.0317 -0.0007 62. (0.13248) BD*( 2) C 13- O 14 ( 67.34%) 0.8206* C 13 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0274 0.0131 -0.0019 0.0000 0.0000 0.0367 -0.0034 -0.0079 0.0016 0.0000 0.0000 0.0000 0.0000 ( 32.66%) -0.5715* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0178 0.0028 -0.0029 0.0000 0.0000 -0.0562 -0.0008 0.0098 0.0001 0.0000 0.0000 0.0000 0.0000 63. (0.06923) BD*( 1) C 13- H 15 ( 43.09%) 0.6564* C 13 s( 29.83%)p 2.35( 70.09%)d 0.00( 0.08%) 0.0000 -0.5447 -0.0403 -0.0011 -0.0008 0.2330 -0.0237 -0.0019 0.0044 -0.8036 -0.0144 0.0036 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0184 0.0028 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0010 0.0095 0.0039 ( 56.91%) -0.7544* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0099 0.0008 -0.0078 0.0302 0.0000 64. (0.00234) RY ( 1) C 1 s( 24.66%)p 2.20( 54.28%)d 0.85( 21.06%) 0.0000 0.0131 0.4950 0.0254 -0.0269 -0.0065 0.3405 0.1009 0.0278 -0.0636 -0.6092 0.1620 -0.1201 0.0000 0.0000 0.0000 0.0000 0.3483 0.0820 0.0000 0.0000 0.0000 0.0000 -0.2769 -0.0572 0.0403 -0.0309 65. (0.00128) RY ( 2) C 1 s( 0.12%)p99.99( 93.35%)d55.93( 6.53%) 0.0000 -0.0180 -0.0179 0.0070 0.0218 -0.0337 0.7868 0.0209 -0.0929 0.0221 0.5319 -0.1443 -0.0068 0.0000 0.0000 0.0000 0.0000 0.1201 -0.0655 0.0000 0.0000 0.0000 0.0000 -0.1878 0.0207 0.0954 0.0424 66. (0.00116) RY ( 3) C 1 s( 0.00%)p 1.00( 19.26%)d 4.19( 80.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0194 0.3494 0.2302 -0.1309 0.0000 0.0000 -0.3345 -0.1846 0.8112 -0.0578 0.0000 0.0000 0.0000 0.0000 67. (0.00022) RY ( 4) C 1 s( 0.00%)p 1.00( 75.94%)d 0.32( 24.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.8694 -0.0570 0.0111 0.0000 0.0000 -0.1471 -0.1361 -0.4477 0.0019 0.0000 0.0000 0.0000 0.0000 68. (0.00016) RY ( 5) C 1 s( 2.81%)p15.01( 42.20%)d19.56( 54.99%) 0.0000 0.0052 -0.0343 0.1448 0.0771 -0.0147 -0.4153 0.3555 -0.0535 0.0115 0.2604 0.1158 -0.1965 0.0000 0.0000 0.0000 0.0000 0.2496 -0.1800 0.0000 0.0000 0.0000 0.0000 -0.5913 0.0820 0.2915 0.1178 69. (0.00011) RY ( 6) C 1 s( 7.09%)p 2.83( 20.09%)d10.26( 72.81%) 0.0000 -0.0012 0.2451 -0.0111 0.1037 -0.0126 0.0425 -0.3341 0.0477 0.0093 0.0229 0.2905 0.0060 0.0000 0.0000 0.0000 0.0000 -0.6591 -0.0310 0.0000 0.0000 0.0000 0.0000 -0.3058 -0.2544 0.2331 0.2830 70. (0.00004) RY ( 7) C 1 s( 1.54%)p24.85( 38.15%)d39.29( 60.32%) 71. (0.00003) RY ( 8) C 1 s( 0.00%)p 1.00( 22.70%)d 3.41( 77.30%) 72. (0.00001) RY ( 9) C 1 s( 42.08%)p 0.30( 12.56%)d 1.08( 45.35%) 73. (0.00001) RY (10) C 1 s( 33.08%)p 1.60( 52.94%)d 0.42( 13.97%) 74. (0.00001) RY (11) C 1 s( 49.86%)p 0.63( 31.42%)d 0.38( 18.72%) 75. (0.00000) RY (12) C 1 s( 0.00%)p 1.00( 71.21%)d 0.40( 28.79%) 76. (0.00000) RY (13) C 1 s( 11.15%)p 3.88( 43.27%)d 4.09( 45.58%) 77. (0.00000) RY (14) C 1 s( 38.63%)p 0.78( 30.00%)d 0.81( 31.37%) 78. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 90.61%)d 0.10( 9.39%) 79. (0.00000) RY (16) C 1 s( 5.87%)p11.45( 67.21%)d 4.58( 26.92%) 80. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 1.50%)d65.73( 98.50%) 81. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 18.91%)d 4.29( 81.09%) 82. (0.00000) RY (19) C 1 s( 13.12%)p 4.28( 56.20%)d 2.34( 30.69%) 83. (0.00000) RY (20) C 1 s( 11.27%)p 2.05( 23.12%)d 5.82( 65.61%) 84. (0.00000) RY (21) C 1 s( 58.34%)p 0.40( 23.12%)d 0.32( 18.54%) 85. (0.00000) RY (22) C 1 s( 0.24%)p52.02( 12.59%)d99.99( 87.17%) 86. (0.00521) RY ( 1) O 2 s( 0.00%)p 1.00( 97.82%)d 0.02( 2.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.9889 0.0090 0.0130 0.0000 0.0000 -0.1339 -0.0163 -0.0558 -0.0212 0.0000 0.0000 0.0000 0.0000 87. (0.00352) RY ( 2) O 2 s( 6.31%)p14.36( 90.60%)d 0.49( 3.09%) 0.0000 0.0037 0.2306 0.0995 -0.0022 0.0011 -0.5541 -0.0729 -0.0191 0.0246 -0.7683 -0.0403 0.0265 0.0000 0.0000 0.0000 0.0000 0.1258 0.1067 0.0000 0.0000 0.0000 0.0000 -0.0401 -0.0150 0.0422 0.0089 88. (0.00088) RY ( 3) O 2 s( 9.69%)p 7.38( 71.52%)d 1.94( 18.79%) 0.0000 0.0164 0.2944 0.0997 0.0058 0.0114 -0.0041 -0.8081 0.0267 0.0026 0.2460 -0.0220 -0.0181 0.0000 0.0000 0.0000 0.0000 0.1646 0.0585 0.0000 0.0000 0.0000 0.0000 -0.2192 -0.0714 0.3204 -0.0391 89. (0.00041) RY ( 4) O 2 s( 8.53%)p10.08( 86.03%)d 0.64( 5.43%) 0.0000 0.0015 -0.2006 0.2122 0.0069 -0.0150 -0.4769 0.0504 -0.0114 0.0150 0.3454 -0.7124 0.0546 0.0000 0.0000 0.0000 0.0000 -0.1295 0.1611 0.0000 0.0000 0.0000 0.0000 0.0103 0.1018 0.0002 0.0339 90. (0.00019) RY ( 5) O 2 s( 42.04%)p 0.35( 14.60%)d 1.03( 43.36%) 0.0000 0.0097 0.6286 0.1583 0.0104 -0.0269 -0.0431 0.2772 -0.0654 0.0308 0.2434 -0.0441 -0.0129 0.0000 0.0000 0.0000 0.0000 0.3814 -0.1023 0.0000 0.0000 0.0000 0.0000 0.5212 0.0101 0.0716 0.0282 91. (0.00017) RY ( 6) O 2 s( 0.00%)p 1.00( 12.94%)d 6.73( 87.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0646 0.3538 -0.0001 0.0000 0.0000 0.6839 0.3325 -0.3964 -0.3675 0.0000 0.0000 0.0000 0.0000 92. (0.00017) RY ( 7) O 2 s( 1.24%)p64.68( 79.89%)d15.28( 18.87%) 0.0000 0.0000 -0.0442 0.1019 0.0039 0.0050 0.6093 -0.1065 -0.0335 -0.0011 -0.3941 -0.5086 0.0332 0.0000 0.0000 0.0000 0.0000 0.0287 0.0628 0.0000 0.0000 0.0000 0.0000 0.2269 0.2941 0.2089 -0.0483 93. (0.00009) RY ( 8) O 2 s( 6.33%)p 1.12( 7.11%)d13.69( 86.57%) 94. (0.00009) RY ( 9) O 2 s( 0.00%)p 1.00( 71.83%)d 0.39( 28.17%) 95. (0.00004) RY (10) O 2 s( 35.04%)p 0.53( 18.66%)d 1.32( 46.30%) 96. (0.00002) RY (11) O 2 s( 0.00%)p 1.00( 13.27%)d 6.54( 86.73%) 97. (0.00002) RY (12) O 2 s( 66.71%)p 0.20( 13.54%)d 0.30( 19.75%) 98. (0.00001) RY (13) O 2 s( 10.56%)p 1.65( 17.38%)d 6.82( 72.06%) 99. (0.00000) RY (14) O 2 s( 1.26%)p23.18( 29.18%)d55.25( 69.56%) 100. (0.00000) RY (15) O 2 s( 1.72%)p53.83( 92.41%)d 3.42( 5.87%) 101. (0.00000) RY (16) O 2 s( 7.23%)p 0.90( 6.51%)d11.94( 86.26%) 102. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 1.69%)d58.29( 98.31%) 103. (0.00000) RY (18) O 2 s( 5.96%)p11.82( 70.49%)d 3.95( 23.54%) 104. (0.00000) RY (19) O 2 s( 0.00%)p 1.00( 8.15%)d11.26( 91.85%) 105. (0.00000) RY (20) O 2 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 106. (0.00000) RY (21) O 2 s( 96.57%)p 0.01( 0.93%)d 0.03( 2.50%) 107. (0.00000) RY (22) O 2 s( 0.83%)p 1.91( 1.59%)d99.99( 97.58%) 108. (0.00548) RY ( 1) C 3 s( 0.60%)p99.99( 91.00%)d14.02( 8.40%) 0.0000 0.0400 0.0654 0.0040 -0.0097 -0.0232 0.9404 0.0852 -0.0494 -0.0133 0.0601 -0.0331 0.1029 0.0000 0.0000 0.0000 0.0000 -0.1639 -0.0505 0.0000 0.0000 0.0000 0.0000 0.0426 -0.2277 -0.0292 0.0100 109. (0.00364) RY ( 2) C 3 s( 0.05%)p99.99( 87.76%)d99.99( 12.20%) 0.0000 0.0057 0.0184 0.0024 0.0093 0.0114 0.0236 0.0823 0.1640 -0.0065 -0.9016 0.1700 0.0362 0.0000 0.0000 0.0000 0.0000 -0.0066 0.2758 0.0000 0.0000 0.0000 0.0000 0.0786 -0.1838 -0.0629 -0.0439 110. (0.00152) RY ( 3) C 3 s( 32.46%)p 0.43( 14.08%)d 1.65( 53.46%) 0.0000 0.0120 0.5668 -0.0568 0.0029 -0.0238 -0.0126 0.3250 -0.0838 0.0001 0.1076 0.1260 0.0025 0.0000 0.0000 0.0000 0.0000 -0.2001 0.4602 0.0000 0.0000 0.0000 0.0000 0.1469 0.3016 0.3388 0.2355 111. (0.00143) RY ( 4) C 3 s( 0.00%)p 1.00( 4.32%)d22.14( 95.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0734 0.1926 -0.0188 0.0000 0.0000 0.9625 -0.0749 -0.1517 -0.0414 0.0000 0.0000 0.0000 0.0000 112. (0.00081) RY ( 5) C 3 s( 27.45%)p 0.48( 13.28%)d 2.16( 59.27%) 0.0000 -0.0056 0.5224 0.0379 -0.0071 -0.0058 -0.1321 -0.1045 0.0112 0.0100 -0.0822 0.2079 -0.2329 0.0000 0.0000 0.0000 0.0000 -0.3561 -0.4569 0.0000 0.0000 0.0000 0.0000 -0.3987 -0.3093 0.0041 0.0506 113. (0.00081) RY ( 6) C 3 s( 0.00%)p 1.00( 38.07%)d 1.63( 61.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.5696 0.1125 -0.2087 0.0000 0.0000 0.0358 -0.1574 0.7673 -0.0675 0.0000 0.0000 0.0000 0.0000 114. (0.00040) RY ( 7) C 3 s( 18.61%)p 0.72( 13.35%)d 3.66( 68.04%) 0.0000 0.0036 0.1280 0.4085 -0.0535 -0.0068 0.1002 -0.0152 -0.0215 -0.0042 -0.1126 0.1270 -0.3065 0.0000 0.0000 0.0000 0.0000 -0.0934 -0.2934 0.0000 0.0000 0.0000 0.0000 0.4349 0.5123 -0.2758 -0.2407 115. (0.00033) RY ( 8) C 3 s( 0.00%)p 1.00( 63.84%)d 0.57( 36.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.7775 -0.1321 -0.1280 0.0000 0.0000 -0.0978 0.2604 -0.5326 0.0246 0.0000 0.0000 0.0000 0.0000 116. (0.00027) RY ( 9) C 3 s( 5.92%)p11.16( 66.04%)d 4.74( 28.04%) 0.0000 0.0073 0.2078 -0.1033 -0.0728 0.0164 0.0389 -0.5150 -0.0949 -0.0038 0.0846 0.5632 0.2450 0.0000 0.0000 0.0000 0.0000 0.3928 -0.0379 0.0000 0.0000 0.0000 0.0000 0.3132 -0.1186 0.0569 0.0961 117. (0.00014) RY (10) C 3 s( 11.49%)p 6.09( 70.01%)d 1.61( 18.50%) 0.0000 -0.0052 0.1320 0.2862 0.1248 -0.0098 -0.0775 -0.2304 -0.0120 -0.0038 -0.0536 -0.1502 0.7844 0.0000 0.0000 0.0000 0.0000 -0.3102 0.0040 0.0000 0.0000 0.0000 0.0000 -0.1421 0.2022 -0.1174 -0.1177 118. (0.00011) RY (11) C 3 s( 37.65%)p 1.02( 38.37%)d 0.64( 23.98%) 0.0000 0.0127 -0.1337 0.5802 0.1477 0.0036 0.0156 -0.1372 -0.5596 -0.0001 -0.1482 -0.1056 -0.1355 0.0000 0.0000 0.0000 0.0000 0.1070 0.0345 0.0000 0.0000 0.0000 0.0000 -0.0626 -0.1216 0.4027 0.2152 119. (0.00009) RY (12) C 3 s( 0.00%)p 1.00( 1.17%)d84.30( 98.83%) 120. (0.00007) RY (13) C 3 s( 28.40%)p 0.73( 20.59%)d 1.80( 51.01%) 121. (0.00005) RY (14) C 3 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 122. (0.00005) RY (15) C 3 s( 17.76%)p 2.34( 41.64%)d 2.29( 40.60%) 123. (0.00004) RY (16) C 3 s( 11.79%)p 3.73( 43.93%)d 3.76( 44.28%) 124. (0.00002) RY (17) C 3 s( 51.78%)p 0.48( 25.06%)d 0.45( 23.16%) 125. (0.00001) RY (18) C 3 s( 16.64%)p 1.29( 21.43%)d 3.72( 61.92%) 126. (0.00001) RY (19) C 3 s( 35.76%)p 1.35( 48.30%)d 0.45( 15.94%) 127. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 37.37%)d 1.68( 62.63%) 128. (0.00000) RY (21) C 3 s( 3.95%)p 1.30( 5.14%)d23.02( 90.91%) 129. (0.00000) RY (22) C 3 s( 0.00%)p 1.00( 97.22%)d 0.03( 2.78%) 130. (0.00469) RY ( 1) C 4 s( 0.88%)p94.06( 83.15%)d18.06( 15.97%) 0.0000 0.0169 0.0901 0.0180 -0.0108 0.0096 0.0577 0.0140 0.0199 -0.0128 0.9078 -0.0485 0.0299 0.0000 0.0000 0.0000 0.0000 0.1289 -0.1693 0.0000 0.0000 0.0000 0.0000 0.2201 -0.2541 -0.0341 0.0162 131. (0.00204) RY ( 2) C 4 s( 2.39%)p36.35( 87.04%)d 4.41( 10.57%) 0.0000 0.0050 0.1451 -0.0531 -0.0063 -0.0238 -0.8889 0.1109 0.0233 -0.0169 -0.0595 -0.2377 0.0809 0.0000 0.0000 0.0000 0.0000 -0.0211 0.1139 0.0000 0.0000 0.0000 0.0000 0.2333 -0.1754 -0.0801 0.0257 132. (0.00131) RY ( 3) C 4 s( 0.00%)p 1.00( 92.43%)d 0.08( 7.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.9192 -0.2522 0.1252 0.0000 0.0000 -0.2009 -0.0029 0.1877 -0.0098 0.0000 0.0000 0.0000 0.0000 133. (0.00085) RY ( 4) C 4 s( 0.00%)p 1.00( 1.72%)d57.22( 98.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 0.0218 -0.1230 0.0354 0.0000 0.0000 0.7673 0.3329 0.5285 -0.0630 0.0000 0.0000 0.0000 0.0000 134. (0.00069) RY ( 5) C 4 s( 20.75%)p 1.14( 23.72%)d 2.68( 55.53%) 0.0000 -0.0056 0.4139 -0.1890 0.0209 0.0058 0.2228 -0.2074 -0.1811 0.0034 -0.3114 0.1196 -0.0187 0.0000 0.0000 0.0000 0.0000 0.3037 -0.0817 0.0000 0.0000 0.0000 0.0000 0.6284 -0.2381 0.0606 -0.0336 135. (0.00035) RY ( 6) C 4 s( 10.96%)p 7.10( 77.76%)d 1.03( 11.28%) 0.0000 0.0049 0.2509 0.2158 0.0068 0.0083 0.2248 0.4450 -0.0512 -0.0075 -0.0789 -0.7210 0.0160 0.0000 0.0000 0.0000 0.0000 0.1567 -0.1404 0.0000 0.0000 0.0000 0.0000 0.0528 0.2535 -0.0210 -0.0321 136. (0.00030) RY ( 7) C 4 s( 7.48%)p 7.87( 58.81%)d 4.51( 33.71%) 0.0000 0.0131 0.2611 0.0322 -0.0733 0.0026 -0.1278 -0.6644 0.2244 -0.0112 0.0029 -0.2798 0.0402 0.0000 0.0000 0.0000 0.0000 0.2422 -0.2492 0.0000 0.0000 0.0000 0.0000 -0.3754 0.0439 0.2570 -0.0862 137. (0.00024) RY ( 8) C 4 s( 4.61%)p15.64( 72.13%)d 5.04( 23.26%) 0.0000 0.0035 0.1774 0.0642 -0.1026 0.0091 -0.0224 0.4258 0.6240 0.0031 -0.0626 0.3580 0.1338 0.0000 0.0000 0.0000 0.0000 0.4338 0.0362 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.0574 0.1628 -0.0453 138. (0.00016) RY ( 9) C 4 s( 0.00%)p 1.00( 7.48%)d12.37( 92.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 -0.2047 0.1694 -0.0626 0.0000 0.0000 -0.4609 -0.1277 0.7600 -0.3448 0.0000 0.0000 0.0000 0.0000 139. (0.00015) RY (10) C 4 s( 33.79%)p 0.46( 15.55%)d 1.50( 50.66%) 0.0000 0.0160 -0.2247 0.5260 0.1023 -0.0133 0.0271 -0.1193 0.3286 -0.0007 -0.0388 -0.0823 -0.1554 0.0000 0.0000 0.0000 0.0000 -0.3037 0.0575 0.0000 0.0000 0.0000 0.0000 0.4183 -0.0635 0.4532 -0.1634 140. (0.00008) RY (11) C 4 s( 14.75%)p 2.40( 35.45%)d 3.38( 49.80%) 141. (0.00006) RY (12) C 4 s( 32.99%)p 0.41( 13.62%)d 1.62( 53.39%) 142. (0.00003) RY (13) C 4 s( 7.44%)p 7.27( 54.06%)d 5.17( 38.50%) 143. (0.00002) RY (14) C 4 s( 0.00%)p 1.00( 42.57%)d 1.35( 57.43%) 144. (0.00001) RY (15) C 4 s( 3.82%)p10.13( 38.74%)d15.02( 57.43%) 145. (0.00001) RY (16) C 4 s( 38.51%)p 0.53( 20.49%)d 1.06( 41.00%) 146. (0.00001) RY (17) C 4 s( 84.01%)p 0.05( 3.79%)d 0.15( 12.21%) 147. (0.00001) RY (18) C 4 s( 0.00%)p 1.00( 64.58%)d 0.55( 35.42%) 148. (0.00000) RY (19) C 4 s( 31.41%)p 0.39( 12.33%)d 1.79( 56.26%) 149. (0.00000) RY (20) C 4 s( 6.37%)p 0.55( 3.49%)d14.16( 90.15%) 150. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 45.25%)d 1.21( 54.75%) 151. (0.00000) RY (22) C 4 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 152. (0.00795) RY ( 1) C 5 s( 1.86%)p47.75( 88.85%)d 4.99( 9.29%) 0.0000 -0.0088 0.1337 0.0244 0.0074 0.0068 0.8664 -0.0382 -0.0110 0.0132 0.3616 -0.0722 0.0017 0.0000 0.0000 0.0000 0.0000 0.1552 -0.2015 0.0000 0.0000 0.0000 0.0000 -0.1099 0.1010 0.0735 -0.0227 153. (0.00356) RY ( 2) C 5 s( 1.85%)p43.56( 80.61%)d 9.48( 17.54%) 0.0000 0.0026 -0.0229 0.1331 0.0165 -0.0134 0.3500 0.0181 0.0353 0.0096 -0.8129 -0.1389 0.0410 0.0000 0.0000 0.0000 0.0000 -0.1535 0.1852 0.0000 0.0000 0.0000 0.0000 -0.2230 0.2450 -0.0838 0.0277 154. (0.00084) RY ( 3) C 5 s( 0.00%)p 1.00( 74.36%)d 0.34( 25.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.8444 0.1716 -0.0325 0.0000 0.0000 -0.4073 -0.0823 -0.2174 0.1909 0.0000 0.0000 0.0000 0.0000 155. (0.00081) RY ( 4) C 5 s( 72.55%)p 0.12( 8.51%)d 0.26( 18.94%) 0.0000 0.0079 0.8504 0.0408 0.0246 -0.0105 -0.2392 -0.0043 0.0707 -0.0071 0.0359 -0.1410 0.0388 0.0000 0.0000 0.0000 0.0000 0.0302 -0.0272 0.0000 0.0000 0.0000 0.0000 -0.4160 0.0996 0.0638 0.0269 156. (0.00057) RY ( 5) C 5 s( 12.19%)p 2.76( 33.68%)d 4.44( 54.13%) 0.0000 -0.0008 0.0605 0.3431 -0.0220 0.0090 0.0744 -0.2681 0.0452 -0.0014 0.2549 0.4225 0.1173 0.0000 0.0000 0.0000 0.0000 -0.6654 0.2858 0.0000 0.0000 0.0000 0.0000 -0.0423 0.0950 -0.0772 0.0098 157. (0.00053) RY ( 6) C 5 s( 0.00%)p 1.00( 4.19%)d22.85( 95.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.1920 -0.0635 -0.0321 0.0000 0.0000 0.4414 0.4562 -0.6379 -0.3850 0.0000 0.0000 0.0000 0.0000 158. (0.00040) RY ( 7) C 5 s( 8.99%)p 4.57( 41.06%)d 5.56( 49.95%) 0.0000 0.0001 0.2975 0.0370 0.0010 -0.0045 0.1676 0.5005 0.2436 0.0054 -0.0640 -0.1604 -0.2070 0.0000 0.0000 0.0000 0.0000 -0.3573 0.0293 0.0000 0.0000 0.0000 0.0000 0.4567 -0.4029 -0.0002 -0.0041 159. (0.00033) RY ( 8) C 5 s( 0.00%)p 1.00( 19.30%)d 4.18( 80.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.3847 -0.1631 -0.1353 0.0000 0.0000 0.6538 0.1393 0.4535 0.3931 0.0000 0.0000 0.0000 0.0000 160. (0.00027) RY ( 9) C 5 s( 1.26%)p55.64( 70.36%)d22.43( 28.37%) 0.0000 0.0022 0.0991 0.0421 0.0325 -0.0107 0.0693 -0.7262 0.3167 0.0018 -0.1015 -0.1619 -0.1859 0.0000 0.0000 0.0000 0.0000 0.1984 0.1873 0.0000 0.0000 0.0000 0.0000 0.1506 -0.4204 -0.0857 0.0504 161. (0.00017) RY (10) C 5 s( 56.52%)p 0.15( 8.32%)d 0.62( 35.17%) 0.0000 -0.0152 -0.0912 0.7384 -0.1064 -0.0020 -0.0506 0.2501 -0.0071 0.0007 0.1122 -0.0661 -0.0318 0.0000 0.0000 0.0000 0.0000 0.3394 0.0838 0.0000 0.0000 0.0000 0.0000 -0.1340 -0.1378 -0.4133 0.1472 162. (0.00014) RY (11) C 5 s( 13.85%)p 1.16( 16.01%)d 5.06( 70.14%) 0.0000 0.0218 -0.1269 0.3451 0.0531 -0.0052 -0.0386 0.0106 -0.2041 0.0005 0.0367 -0.1981 -0.2761 0.0000 0.0000 0.0000 0.0000 -0.0048 0.2538 0.0000 0.0000 0.0000 0.0000 -0.1291 -0.0949 0.7493 -0.2231 163. (0.00008) RY (12) C 5 s( 3.95%)p10.67( 42.19%)d13.63( 53.86%) 164. (0.00003) RY (13) C 5 s( 1.52%)p46.71( 70.87%)d18.20( 27.61%) 165. (0.00002) RY (14) C 5 s( 18.22%)p 2.64( 48.09%)d 1.85( 33.69%) 166. (0.00001) RY (15) C 5 s( 0.00%)p 1.00( 42.95%)d 1.33( 57.05%) 167. (0.00001) RY (16) C 5 s( 16.99%)p 1.54( 26.10%)d 3.35( 56.91%) 168. (0.00000) RY (17) C 5 s( 0.00%)p 1.00( 37.73%)d 1.65( 62.27%) 169. (0.00000) RY (18) C 5 s( 3.41%)p13.15( 44.80%)d15.20( 51.79%) 170. (0.00000) RY (19) C 5 s( 28.11%)p 0.69( 19.29%)d 1.87( 52.60%) 171. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 27.52%)d 2.63( 72.48%) 172. (0.00000) RY (21) C 5 s( 58.85%)p 0.02( 1.34%)d 0.68( 39.81%) 173. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 174. (0.00573) RY ( 1) C 6 s( 0.75%)p99.99( 86.98%)d16.38( 12.27%) 0.0000 0.0210 0.0804 0.0240 -0.0036 -0.0260 0.9256 -0.0101 -0.0348 0.0065 0.1052 -0.0013 -0.0030 0.0000 0.0000 0.0000 0.0000 0.1151 -0.1578 0.0000 0.0000 0.0000 0.0000 -0.1661 0.2321 -0.0494 0.0257 175. (0.00261) RY ( 2) C 6 s( 0.31%)p99.99( 93.12%)d20.85( 6.57%) 0.0000 -0.0097 0.0458 -0.0185 0.0248 0.0161 0.1731 0.0968 0.0474 0.0334 -0.9345 0.1134 -0.0448 0.0000 0.0000 0.0000 0.0000 -0.0301 -0.0697 0.0000 0.0000 0.0000 0.0000 0.1738 -0.1596 0.0598 -0.0252 176. (0.00130) RY ( 3) C 6 s( 0.00%)p 1.00( 73.91%)d 0.35( 26.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.7833 0.3501 -0.0548 0.0000 0.0000 -0.1175 0.1081 0.4194 0.2440 0.0000 0.0000 0.0000 0.0000 177. (0.00048) RY ( 4) C 6 s( 0.00%)p 1.00( 5.96%)d15.79( 94.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 -0.2314 0.0092 0.0769 0.0000 0.0000 0.7584 -0.0648 0.4055 0.4435 0.0000 0.0000 0.0000 0.0000 178. (0.00039) RY ( 5) C 6 s( 18.10%)p 0.94( 16.95%)d 3.59( 64.96%) 0.0000 0.0021 0.3814 -0.1878 0.0154 -0.0128 0.0857 0.2710 -0.0641 -0.0118 -0.0224 -0.2698 -0.1048 0.0000 0.0000 0.0000 0.0000 -0.6146 0.4940 0.0000 0.0000 0.0000 0.0000 -0.1219 0.1122 0.0170 -0.0107 179. (0.00032) RY ( 6) C 6 s( 0.75%)p35.33( 26.67%)d96.15( 72.57%) 0.0000 -0.0104 0.0676 -0.0218 -0.0489 0.0129 -0.2285 0.0820 0.0245 0.0004 -0.2078 0.0266 -0.4039 0.0000 0.0000 0.0000 0.0000 0.3108 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.7336 0.2959 -0.0586 -0.0021 180. (0.00026) RY ( 7) C 6 s( 28.98%)p 1.81( 52.46%)d 0.64( 18.56%) 0.0000 0.0008 0.5259 0.0797 0.0828 -0.0044 -0.0930 0.3959 -0.2909 0.0013 0.0083 -0.1214 0.5097 0.0000 0.0000 0.0000 0.0000 0.3549 -0.1270 0.0000 0.0000 0.0000 0.0000 -0.1019 -0.1562 0.0769 -0.0532 181. (0.00017) RY ( 8) C 6 s( 32.33%)p 1.40( 45.19%)d 0.70( 22.48%) 0.0000 0.0198 0.5410 -0.1610 -0.0655 -0.0244 -0.0226 -0.5797 -0.0669 -0.0111 0.0600 0.2928 -0.1441 0.0000 0.0000 0.0000 0.0000 -0.1130 -0.1687 0.0000 0.0000 0.0000 0.0000 -0.0711 -0.1652 0.3564 -0.1558 182. (0.00014) RY ( 9) C 6 s( 10.80%)p 1.44( 15.50%)d 6.83( 73.71%) 0.0000 0.0255 -0.1101 0.3078 0.0209 -0.0031 -0.0211 -0.0738 0.2462 0.0108 -0.0774 -0.1662 0.2339 0.0000 0.0000 0.0000 0.0000 0.0523 0.1750 0.0000 0.0000 0.0000 0.0000 0.0158 0.4335 0.6781 -0.2361 183. (0.00006) RY (10) C 6 s( 22.13%)p 0.36( 7.92%)d 3.16( 69.95%) 184. (0.00005) RY (11) C 6 s( 0.00%)p 1.00( 43.19%)d 1.32( 56.81%) 185. (0.00003) RY (12) C 6 s( 0.86%)p95.27( 81.91%)d20.03( 17.23%) 186. (0.00001) RY (13) C 6 s( 34.41%)p 0.67( 22.99%)d 1.24( 42.61%) 187. (0.00001) RY (14) C 6 s( 33.08%)p 1.43( 47.30%)d 0.59( 19.61%) 188. (0.00000) RY (15) C 6 s( 35.61%)p 1.09( 38.82%)d 0.72( 25.57%) 189. (0.00000) RY (16) C 6 s( 0.00%)p 1.00( 10.21%)d 8.79( 89.79%) 190. (0.00000) RY (17) C 6 s( 38.96%)p 0.66( 25.74%)d 0.91( 35.30%) 191. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 59.58%)d 0.68( 40.42%) 192. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 27.09%)d 2.69( 72.91%) 193. (0.00000) RY (20) C 6 s( 15.64%)p 2.13( 33.27%)d 3.27( 51.09%) 194. (0.00000) RY (21) C 6 s( 27.44%)p 0.19( 5.33%)d 2.45( 67.23%) 195. (0.00000) RY (22) C 6 s( 0.00%)p 1.00( 80.11%)d 0.25( 19.89%) 196. (0.00578) RY ( 1) C 7 s( 1.78%)p46.76( 83.10%)d 8.51( 15.13%) 0.0000 0.0207 0.1315 -0.0078 -0.0017 -0.0118 0.0762 -0.0109 0.0421 0.0231 0.9051 0.0457 -0.0360 0.0000 0.0000 0.0000 0.0000 0.1172 -0.1112 0.0000 0.0000 0.0000 0.0000 0.2378 -0.2516 -0.0665 0.0297 197. (0.00214) RY ( 2) C 7 s( 0.26%)p99.99( 91.33%)d32.23( 8.41%) 0.0000 0.0078 0.0044 0.0431 0.0260 0.0407 -0.9403 -0.1172 -0.0851 0.0095 0.0204 -0.0513 -0.0579 0.0000 0.0000 0.0000 0.0000 -0.0927 0.1424 0.0000 0.0000 0.0000 0.0000 0.1535 -0.1590 -0.0736 0.0305 198. (0.00085) RY ( 3) C 7 s( 0.00%)p 1.00( 95.90%)d 0.04( 4.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 0.9160 0.3310 -0.0998 0.0000 0.0000 -0.0195 -0.0067 0.2010 0.0135 0.0000 0.0000 0.0000 0.0000 199. (0.00059) RY ( 4) C 7 s( 34.83%)p 0.38( 13.17%)d 1.49( 52.00%) 0.0000 -0.0014 0.5842 -0.0650 0.0532 0.0070 0.0721 -0.0915 -0.0988 0.0046 -0.3220 -0.0201 -0.0643 0.0000 0.0000 0.0000 0.0000 0.3039 -0.1379 0.0000 0.0000 0.0000 0.0000 0.6021 -0.1171 0.1568 -0.0883 200. (0.00056) RY ( 5) C 7 s( 0.00%)p 1.00( 2.37%)d41.11( 97.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 0.0969 -0.1057 -0.0529 0.0000 0.0000 0.8514 0.3830 -0.2164 0.2406 0.0000 0.0000 0.0000 0.0000 201. (0.00023) RY ( 6) C 7 s( 4.05%)p12.65( 51.27%)d11.02( 44.67%) 0.0000 0.0023 -0.0043 0.2013 0.0027 0.0113 0.0688 0.3824 0.5488 0.0033 -0.1014 0.2235 0.0138 0.0000 0.0000 0.0000 0.0000 -0.4435 0.2438 0.0000 0.0000 0.0000 0.0000 0.3160 -0.2830 0.1020 -0.0161 202. (0.00020) RY ( 7) C 7 s( 0.00%)p 1.00( 9.82%)d 9.18( 90.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.2411 0.1928 0.0513 0.0000 0.0000 0.2090 0.2820 0.8526 -0.2271 0.0000 0.0000 0.0000 0.0000 203. (0.00017) RY ( 8) C 7 s( 30.85%)p 0.81( 25.02%)d 1.43( 44.12%) 0.0000 -0.0041 0.5347 0.0340 -0.1464 0.0179 -0.0598 0.2979 -0.1917 0.0178 0.0652 0.1904 -0.2830 0.0000 0.0000 0.0000 0.0000 -0.4145 -0.1924 0.0000 0.0000 0.0000 0.0000 -0.1514 0.3578 -0.2665 0.1024 204. (0.00008) RY ( 9) C 7 s( 16.58%)p 2.03( 33.59%)d 3.01( 49.83%) 205. (0.00006) RY (10) C 7 s( 1.31%)p29.83( 39.10%)d45.45( 59.59%) 206. (0.00004) RY (11) C 7 s( 14.46%)p 2.48( 35.89%)d 3.43( 49.65%) 207. (0.00002) RY (12) C 7 s( 15.05%)p 3.56( 53.61%)d 2.08( 31.33%) 208. (0.00002) RY (13) C 7 s( 0.00%)p 1.00( 33.71%)d 1.97( 66.29%) 209. (0.00001) RY (14) C 7 s( 83.46%)p 0.13( 10.59%)d 0.07( 5.95%) 210. (0.00001) RY (15) C 7 s( 77.10%)p 0.11( 8.32%)d 0.19( 14.58%) 211. (0.00001) RY (16) C 7 s( 3.48%)p13.42( 46.70%)d14.32( 49.82%) 212. (0.00000) RY (17) C 7 s( 6.31%)p11.22( 70.76%)d 3.64( 22.93%) 213. (0.00000) RY (18) C 7 s( 4.65%)p 2.14( 9.96%)d18.36( 85.39%) 214. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 1.14%)d86.59( 98.86%) 215. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 61.95%)d 0.61( 38.05%) 216. (0.00000) RY (21) C 7 s( 5.99%)p 4.63( 27.71%)d11.07( 66.30%) 217. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 95.18%)d 0.05( 4.82%) 218. (0.00621) RY ( 1) C 8 s( 1.80%)p51.95( 93.32%)d 2.72( 4.89%) 0.0000 0.0489 0.1124 0.0532 -0.0102 -0.0042 0.4101 0.0706 -0.0181 -0.0269 0.8708 -0.0034 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0097 0.1718 0.0000 0.0000 0.0000 0.0000 -0.0956 -0.0799 -0.0578 -0.0194 219. (0.00356) RY ( 2) C 8 s( 6.12%)p13.28( 81.28%)d 2.06( 12.60%) 0.0000 0.0019 0.2426 0.0485 0.0007 -0.0120 -0.8132 0.0871 -0.0180 -0.0108 0.3725 -0.0168 -0.0660 0.0000 0.0000 0.0000 0.0000 0.0532 -0.2524 0.0000 0.0000 0.0000 0.0000 -0.0528 -0.2000 0.1073 0.0717 220. (0.00198) RY ( 3) C 8 s( 0.00%)p 1.00( 3.43%)d28.16( 96.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0203 0.0802 0.1618 -0.0355 0.0000 0.0000 0.8512 0.0590 0.4791 -0.0903 0.0000 0.0000 0.0000 0.0000 221. (0.00177) RY ( 4) C 8 s( 15.61%)p 1.41( 22.02%)d 3.99( 62.37%) 0.0000 0.0167 0.3392 -0.2013 -0.0166 -0.0054 0.2040 0.0406 -0.0361 -0.0256 -0.0510 0.4143 -0.0265 0.0000 0.0000 0.0000 0.0000 0.2175 -0.3771 0.0000 0.0000 0.0000 0.0000 -0.4210 0.3286 0.3121 0.2271 222. (0.00070) RY ( 5) C 8 s( 0.00%)p 1.00( 19.77%)d 4.06( 80.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.3062 0.2737 -0.1699 0.0000 0.0000 -0.5085 0.1802 0.7109 -0.0767 0.0000 0.0000 0.0000 0.0000 223. (0.00067) RY ( 6) C 8 s( 33.06%)p 0.57( 18.85%)d 1.45( 48.09%) 0.0000 0.0029 0.5726 -0.0514 0.0084 -0.0203 0.1395 0.1317 -0.3282 -0.0085 -0.1551 -0.1324 0.0439 0.0000 0.0000 0.0000 0.0000 -0.4743 0.1579 0.0000 0.0000 0.0000 0.0000 0.2196 -0.2480 0.2732 0.2160 224. (0.00052) RY ( 7) C 8 s( 7.44%)p 3.46( 25.72%)d 8.98( 66.83%) 0.0000 -0.0164 0.2553 0.0925 0.0205 0.0089 -0.2009 -0.1946 0.3832 -0.0114 -0.0307 0.1258 -0.1234 0.0000 0.0000 0.0000 0.0000 -0.4377 0.4431 0.0000 0.0000 0.0000 0.0000 -0.3854 0.3174 -0.1635 -0.0664 225. (0.00036) RY ( 8) C 8 s( 28.56%)p 1.59( 45.47%)d 0.91( 25.98%) 0.0000 -0.0059 0.1917 0.4935 -0.0724 0.0024 0.0191 -0.4081 -0.4476 -0.0041 -0.1104 0.0224 0.2733 0.0000 0.0000 0.0000 0.0000 0.2036 0.0189 0.0000 0.0000 0.0000 0.0000 -0.3437 -0.1978 -0.1871 -0.1604 226. (0.00023) RY ( 9) C 8 s( 9.96%)p 1.53( 15.21%)d 7.51( 74.82%) 0.0000 -0.0013 0.2599 0.1758 -0.0343 -0.0123 0.0451 -0.2848 -0.0176 -0.0064 0.1087 0.2121 -0.1078 0.0000 0.0000 0.0000 0.0000 -0.1559 -0.3884 0.0000 0.0000 0.0000 0.0000 0.5763 0.3616 -0.2253 -0.2439 227. (0.00021) RY (10) C 8 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.8502 -0.1189 -0.2524 0.0000 0.0000 0.1180 0.0544 -0.2752 0.3263 0.0000 0.0000 0.0000 0.0000 228. (0.00006) RY (11) C 8 s( 1.95%)p37.20( 72.52%)d13.09( 25.53%) 229. (0.00005) RY (12) C 8 s( 0.00%)p 1.00( 33.82%)d 1.96( 66.18%) 230. (0.00004) RY (13) C 8 s( 60.26%)p 0.63( 38.14%)d 0.03( 1.60%) 231. (0.00003) RY (14) C 8 s( 30.89%)p 1.01( 31.17%)d 1.23( 37.94%) 232. (0.00002) RY (15) C 8 s( 7.49%)p 7.54( 56.45%)d 4.82( 36.06%) 233. (0.00001) RY (16) C 8 s( 6.18%)p 5.96( 36.84%)d 9.22( 56.98%) 234. (0.00000) RY (17) C 8 s( 75.00%)p 0.24( 17.90%)d 0.09( 7.10%) 235. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 71.22%)d 0.40( 28.78%) 236. (0.00000) RY (19) C 8 s( 14.55%)p 1.41( 20.47%)d 4.47( 64.98%) 237. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 69.48%)d 0.44( 30.52%) 238. (0.00000) RY (21) C 8 s( 1.46%)p16.82( 24.59%)d50.58( 73.95%) 239. (0.00000) RY (22) C 8 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 240. (0.00326) RY ( 1) O 9 s( 0.00%)p 1.00( 94.92%)d 0.05( 5.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.9729 0.0261 0.0412 0.0000 0.0000 -0.2054 -0.0413 -0.0606 -0.0567 0.0000 0.0000 0.0000 0.0000 241. (0.00191) RY ( 2) O 9 s( 2.15%)p44.35( 95.54%)d 1.07( 2.31%) 0.0000 -0.0074 0.1360 -0.0544 0.0057 0.0072 0.5239 -0.0600 0.0266 0.0019 -0.8208 -0.0409 -0.0332 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0404 0.0000 0.0000 0.0000 0.0000 -0.0461 -0.1354 -0.0218 0.0190 242. (0.00041) RY ( 3) O 9 s( 0.97%)p81.81( 79.60%)d19.96( 19.43%) 0.0000 -0.0097 0.0978 0.0066 0.0046 -0.0270 -0.5220 0.5193 -0.0031 -0.0023 -0.3817 0.3277 -0.0031 0.0000 0.0000 0.0000 0.0000 0.2118 -0.0496 0.0000 0.0000 0.0000 0.0000 0.2352 0.0002 -0.2997 0.0427 243. (0.00019) RY ( 4) O 9 s( 33.06%)p 1.27( 42.12%)d 0.75( 24.82%) 0.0000 0.0080 0.5583 0.1374 -0.0001 0.0155 -0.0259 0.4504 -0.0186 0.0179 0.0709 -0.4596 -0.0227 0.0000 0.0000 0.0000 0.0000 -0.3507 0.0165 0.0000 0.0000 0.0000 0.0000 0.1495 -0.1516 0.2730 -0.0706 244. (0.00012) RY ( 5) O 9 s( 5.44%)p 1.31( 7.12%)d16.08( 87.44%) 0.0000 0.0142 0.2067 -0.1064 0.0119 -0.0143 -0.1863 0.1485 -0.0666 -0.0250 -0.0634 0.0574 -0.0438 0.0000 0.0000 0.0000 0.0000 0.0472 -0.0144 0.0000 0.0000 0.0000 0.0000 -0.9201 0.1162 0.1080 0.0112 245. (0.00007) RY ( 6) O 9 s( 3.43%)p17.20( 58.93%)d10.99( 37.65%) 246. (0.00005) RY ( 7) O 9 s( 0.00%)p 1.00( 13.35%)d 6.49( 86.65%) 247. (0.00005) RY ( 8) O 9 s( 0.00%)p 1.00( 72.03%)d 0.39( 27.97%) 248. (0.00003) RY ( 9) O 9 s( 24.80%)p 1.74( 43.18%)d 1.29( 32.02%) 249. (0.00001) RY (10) O 9 s( 13.83%)p 1.76( 24.30%)d 4.47( 61.87%) 250. (0.00001) RY (11) O 9 s( 20.78%)p 3.00( 62.30%)d 0.81( 16.92%) 251. (0.00000) RY (12) O 9 s( 70.11%)p 0.10( 7.04%)d 0.33( 22.85%) 252. (0.00000) RY (13) O 9 s( 2.70%)p22.39( 60.47%)d13.64( 36.83%) 253. (0.00000) RY (14) O 9 s( 0.00%)p 1.00( 92.88%)d 0.08( 7.12%) 254. (0.00000) RY (15) O 9 s( 79.37%)p 0.04( 3.36%)d 0.22( 17.28%) 255. (0.00000) RY (16) O 9 s( 0.89%)p 3.20( 2.86%)d99.99( 96.25%) 256. (0.00000) RY (17) O 9 s( 0.00%)p 1.00( 15.37%)d 5.51( 84.63%) 257. (0.00000) RY (18) O 9 s( 0.00%)p 1.00( 11.52%)d 7.68( 88.48%) 258. (0.00000) RY (19) O 9 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 259. (0.00000) RY (20) O 9 s( 22.53%)p 3.35( 75.40%)d 0.09( 2.07%) 260. (0.00000) RY (21) O 9 s( 6.14%)p 5.61( 34.41%)d 9.68( 59.45%) 261. (0.00000) RY (22) O 9 s( 13.86%)p 0.29( 3.99%)d 5.93( 82.15%) 262. (0.00108) RY ( 1) H 10 s( 84.60%)p 0.18( 15.40%) 0.0079 0.9198 -0.0007 -0.2587 -0.2950 0.0000 263. (0.00091) RY ( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 264. (0.00032) RY ( 3) H 10 s( 20.30%)p 3.93( 79.70%) 0.0144 0.2758 0.3560 -0.0370 0.8920 0.0000 265. (0.00017) RY ( 4) H 10 s( 67.05%)p 0.49( 32.95%) 0.0093 -0.2277 0.7865 -0.5093 -0.2648 0.0000 266. (0.00001) RY ( 5) H 10 s( 28.13%)p 2.55( 71.87%) 267. (0.00115) RY ( 1) H 11 s( 96.65%)p 0.03( 3.35%) 0.0058 0.9829 -0.0180 0.0679 -0.1701 0.0000 268. (0.00024) RY ( 2) H 11 s( 57.73%)p 0.73( 42.27%) -0.0165 0.1334 0.7478 -0.1443 0.6339 0.0000 269. (0.00014) RY ( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 270. (0.00007) RY ( 4) H 11 s( 0.43%)p99.99( 99.57%) 271. (0.00003) RY ( 5) H 11 s( 45.26%)p 1.21( 54.74%) 272. (0.00126) RY ( 1) H 12 s( 98.07%)p 0.02( 1.93%) 0.0043 0.9903 -0.0066 0.1087 0.0865 0.0000 273. (0.00032) RY ( 2) H 12 s( 56.38%)p 0.77( 43.62%) -0.0167 0.0435 0.7494 -0.5887 0.2995 0.0000 274. (0.00012) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 275. (0.00007) RY ( 4) H 12 s( 2.09%)p46.86( 97.91%) 276. (0.00003) RY ( 5) H 12 s( 43.54%)p 1.30( 56.46%) 277. (0.01149) RY ( 1) C 13 s( 15.67%)p 5.35( 83.77%)d 0.04( 0.56%) 0.0000 0.0576 0.3913 0.0081 -0.0130 0.0782 -0.8972 -0.0246 -0.0306 -0.0054 -0.1579 0.0083 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0143 -0.0349 0.0000 0.0000 0.0000 0.0000 0.0608 0.0093 -0.0153 -0.0137 278. (0.00400) RY ( 2) C 13 s( 37.13%)p 0.39( 14.40%)d 1.31( 48.46%) 0.0000 0.0044 0.6036 0.0836 -0.0013 0.0239 0.2059 -0.1763 0.0047 -0.0532 0.2254 0.0435 -0.1202 0.0000 0.0000 0.0000 0.0000 -0.6103 0.1120 0.0000 0.0000 0.0000 0.0000 -0.1898 0.2394 0.0626 0.0490 279. (0.00192) RY ( 3) C 13 s( 4.47%)p15.64( 69.96%)d 5.72( 25.57%) 0.0000 0.0111 0.1859 -0.0995 0.0115 0.0348 -0.0427 0.1269 -0.1477 -0.0095 0.8103 -0.0112 -0.0419 0.0000 0.0000 0.0000 0.0000 0.4696 -0.0628 0.0000 0.0000 0.0000 0.0000 0.0461 0.1703 0.0117 0.0049 280. (0.00150) RY ( 4) C 13 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0321 0.0003 0.0174 -0.0191 0.0000 0.0000 0.9343 0.2579 0.2255 0.0892 0.0000 0.0000 0.0000 0.0000 281. (0.00028) RY ( 5) C 13 s( 1.41%)p10.10( 14.21%)d59.96( 84.38%) 0.0000 -0.0068 -0.0134 0.1011 -0.0602 -0.0123 0.0403 0.1225 0.2549 0.0118 -0.1120 0.1823 -0.1201 0.0000 0.0000 0.0000 0.0000 0.0604 0.3032 0.0000 0.0000 0.0000 0.0000 0.4626 0.5872 -0.3110 -0.3045 282. (0.00024) RY ( 6) C 13 s( 7.01%)p 3.69( 25.85%)d 9.57( 67.14%) 0.0000 -0.0108 0.2568 0.0484 -0.0415 0.0228 0.0913 0.1611 0.0914 -0.0025 -0.1005 0.3366 -0.3032 0.0000 0.0000 0.0000 0.0000 0.3024 0.4007 0.0000 0.0000 0.0000 0.0000 -0.4176 -0.3983 -0.2153 -0.2000 283. (0.00021) RY ( 7) C 13 s( 0.00%)p 1.00( 87.63%)d 0.14( 12.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.8717 -0.2957 -0.1683 0.0000 0.0000 0.0203 0.2025 -0.2475 -0.1449 0.0000 0.0000 0.0000 0.0000 284. (0.00018) RY ( 8) C 13 s( 23.79%)p 1.32( 31.37%)d 1.89( 44.84%) 0.0000 -0.0017 0.4750 0.0759 0.0802 0.0170 0.2873 0.1404 -0.0984 -0.0011 -0.3973 0.0341 0.2060 0.0000 0.0000 0.0000 0.0000 0.4073 -0.0115 0.0000 0.0000 0.0000 0.0000 0.1817 0.1333 0.3329 0.3476 285. (0.00006) RY ( 9) C 13 s( 0.00%)p 1.00( 12.81%)d 6.81( 87.19%) 286. (0.00002) RY (10) C 13 s( 60.64%)p 0.31( 18.65%)d 0.34( 20.71%) 287. (0.00001) RY (11) C 13 s( 38.16%)p 1.03( 39.14%)d 0.59( 22.70%) 288. (0.00001) RY (12) C 13 s( 24.51%)p 1.94( 47.65%)d 1.14( 27.85%) 289. (0.00001) RY (13) C 13 s( 19.08%)p 2.67( 50.94%)d 1.57( 29.98%) 290. (0.00000) RY (14) C 13 s( 1.55%)p11.37( 17.65%)d52.07( 80.80%) 291. (0.00000) RY (15) C 13 s( 0.00%)p 1.00( 93.97%)d 0.06( 6.03%) 292. (0.00000) RY (16) C 13 s( 52.82%)p 0.51( 26.86%)d 0.38( 20.32%) 293. (0.00000) RY (17) C 13 s( 5.14%)p14.62( 75.12%)d 3.84( 19.74%) 294. (0.00000) RY (18) C 13 s( 0.00%)p 1.00( 11.29%)d 7.86( 88.71%) 295. (0.00000) RY (19) C 13 s( 0.00%)p 1.00( 5.63%)d16.76( 94.37%) 296. (0.00000) RY (20) C 13 s( 1.11%)p15.56( 17.22%)d73.83( 81.68%) 297. (0.00000) RY (21) C 13 s( 7.29%)p 9.29( 67.76%)d 3.42( 24.95%) 298. (0.00000) RY (22) C 13 s( 0.00%)p 1.00( 88.64%)d 0.13( 11.36%) 299. (0.00349) RY ( 1) O 14 s( 0.03%)p99.99( 98.29%)d63.97( 1.68%) 0.0000 -0.0002 0.0159 -0.0033 0.0004 -0.0057 0.2471 0.0389 0.0020 -0.0179 0.9583 0.0412 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0233 0.1146 0.0000 0.0000 0.0000 0.0000 0.0184 0.0419 -0.0314 0.0070 300. (0.00085) RY ( 2) O 14 s( 0.00%)p 1.00( 96.12%)d 0.04( 3.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0203 0.9798 -0.0022 0.0290 0.0000 0.0000 0.0734 0.0947 0.1513 -0.0392 0.0000 0.0000 0.0000 0.0000 301. (0.00046) RY ( 3) O 14 s( 32.72%)p 2.02( 66.02%)d 0.04( 1.25%) 0.0000 0.0003 0.5720 0.0018 0.0009 -0.0111 0.4061 0.6800 0.0622 0.0037 -0.1392 0.0964 0.0137 0.0000 0.0000 0.0000 0.0000 0.0240 -0.0234 0.0000 0.0000 0.0000 0.0000 -0.0683 -0.0702 -0.0236 0.0354 302. (0.00008) RY ( 4) O 14 s( 7.71%)p 1.67( 12.88%)d10.30( 79.40%) 303. (0.00002) RY ( 5) O 14 s( 2.09%)p20.73( 43.28%)d26.16( 54.63%) 304. (0.00002) RY ( 6) O 14 s( 0.00%)p 1.00( 81.26%)d 0.23( 18.74%) 305. (0.00001) RY ( 7) O 14 s( 43.87%)p 0.90( 39.68%)d 0.37( 16.45%) 306. (0.00001) RY ( 8) O 14 s( 19.36%)p 1.39( 26.87%)d 2.78( 53.77%) 307. (0.00000) RY ( 9) O 14 s( 8.56%)p10.39( 88.94%)d 0.29( 2.50%) 308. (0.00000) RY (10) O 14 s( 0.00%)p 1.00( 20.59%)d 3.86( 79.41%) 309. (0.00000) RY (11) O 14 s( 66.07%)p 0.39( 25.62%)d 0.13( 8.31%) 310. (0.00000) RY (12) O 14 s( 5.97%)p 8.78( 52.46%)d 6.96( 41.57%) 311. (0.00000) RY (13) O 14 s( 15.48%)p 3.73( 57.75%)d 1.73( 26.76%) 312. (0.00000) RY (14) O 14 s( 18.93%)p 2.45( 46.44%)d 1.83( 34.63%) 313. (0.00000) RY (15) O 14 s( 0.00%)p 1.00( 98.39%)d 0.02( 1.61%) 314. (0.00000) RY (16) O 14 s( 56.11%)p 0.34( 18.89%)d 0.45( 25.00%) 315. (0.00000) RY (17) O 14 s( 0.46%)p 5.51( 2.56%)d99.99( 96.98%) 316. (0.00000) RY (18) O 14 s( 0.00%)p 1.00( 1.79%)d54.88( 98.21%) 317. (0.00000) RY (19) O 14 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 318. (0.00000) RY (20) O 14 s( 0.00%)p 1.00( 1.66%)d59.14( 98.34%) 319. (0.00000) RY (21) O 14 s( 22.51%)p 0.81( 18.21%)d 2.63( 59.29%) 320. (0.00000) RY (22) O 14 s( 0.15%)p19.05( 2.85%)d99.99( 97.01%) 321. (0.00264) RY ( 1) H 15 s( 97.82%)p 0.02( 2.18%) 0.0070 0.9890 0.0048 -0.0926 -0.1150 0.0000 322. (0.00017) RY ( 2) H 15 s( 21.26%)p 3.70( 78.74%) -0.0262 -0.1167 0.4453 -0.1368 -0.8767 0.0000 323. (0.00008) RY ( 3) H 15 s( 0.00%)p 1.00(100.00%) 324. (0.00006) RY ( 4) H 15 s( 47.44%)p 1.11( 52.56%) 325. (0.00004) RY ( 5) H 15 s( 33.57%)p 1.98( 66.43%) 326. (0.00151) RY ( 1) H 16 s( 99.92%)p 0.00( 0.08%) 0.0032 0.9996 -0.0025 0.0287 0.0033 0.0000 327. (0.00029) RY ( 2) H 16 s( 60.60%)p 0.65( 39.40%) 0.0168 0.0034 0.7783 -0.1257 0.6150 0.0000 328. (0.00021) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 329. (0.00006) RY ( 4) H 16 s( 11.59%)p 7.63( 88.41%) 330. (0.00004) RY ( 5) H 16 s( 27.97%)p 2.57( 72.03%) 331. (0.00031) RY ( 1) H 17 s( 98.25%)p 0.02( 1.75%) 0.0040 0.9912 0.0025 -0.1276 -0.0351 0.0000 332. (0.00007) RY ( 2) H 17 s( 3.32%)p29.13( 96.68%) 333. (0.00005) RY ( 3) H 17 s( 0.00%)p 1.00(100.00%) 334. (0.00002) RY ( 4) H 17 s( 97.36%)p 0.03( 2.64%) 335. (0.00000) RY ( 5) H 17 s( 1.15%)p85.74( 98.85%) 336. (0.00133) RY ( 1) H 18 s( 99.25%)p 0.01( 0.75%) 0.0029 0.9962 0.0007 -0.0263 0.0466 -0.0683 337. (0.00010) RY ( 2) H 18 s( 34.19%)p 1.92( 65.81%) 338. (0.00007) RY ( 3) H 18 s( 11.52%)p 7.68( 88.48%) 339. (0.00004) RY ( 4) H 18 s( 23.38%)p 3.28( 76.62%) 340. (0.00001) RY ( 5) H 18 s( 31.72%)p 2.15( 68.28%) 341. (0.00133) RY ( 1) H 19 s( 99.25%)p 0.01( 0.75%) 0.0029 0.9962 0.0007 -0.0263 0.0466 0.0683 342. (0.00010) RY ( 2) H 19 s( 34.19%)p 1.92( 65.81%) 343. (0.00007) RY ( 3) H 19 s( 11.52%)p 7.68( 88.48%) 344. (0.00004) RY ( 4) H 19 s( 23.38%)p 3.28( 76.62%) 345. (0.00001) RY ( 5) H 19 s( 31.72%)p 2.15( 68.28%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 2 -- -- 90.0 228.2 -- -- -- -- 13. LP ( 2) O 2 -- -- 0.5 38.0 -- -- -- -- 14. LP ( 1) O 9 -- -- 90.0 275.0 -- -- -- -- 15. LP ( 2) O 9 -- -- 0.7 89.0 -- -- -- -- 16. LP ( 1) O 14 -- -- 90.0 351.0 -- -- -- -- 17. LP ( 2) O 14 -- -- 90.0 258.7 -- -- -- -- 20. BD ( 1) C 1- H 18 35.1 56.0 34.3 53.5 1.7 -- -- -- 21. BD ( 1) C 1- H 19 144.9 56.0 145.7 53.5 1.7 -- -- -- 22. BD ( 1) O 2- C 3 90.0 349.4 90.0 352.0 2.6 90.0 167.0 2.4 23. BD ( 1) C 3- C 4 90.0 43.1 90.0 46.3 3.2 90.0 221.2 1.9 24. BD ( 2) C 3- C 4 90.0 43.1 178.8 20.6 88.9 178.8 235.6 88.8 25. BD ( 1) C 3- C 8 90.0 283.4 90.0 280.7 2.6 90.0 105.8 2.4 28. BD ( 1) C 5- C 6 90.0 283.0 90.0 284.0 1.1 90.0 101.8 1.2 29. BD ( 2) C 5- C 6 90.0 283.0 179.1 275.8 89.1 1.2 122.7 88.8 30. BD ( 1) C 5- C 13 90.0 44.1 -- -- -- 90.0 226.3 2.2 31. BD ( 1) C 6- C 7 90.0 223.2 90.0 225.2 2.0 90.0 41.2 2.0 33. BD ( 1) C 7- C 8 90.0 163.2 90.0 164.7 1.5 90.0 340.2 3.0 34. BD ( 2) C 7- C 8 90.0 163.2 1.1 136.7 89.0 178.8 3.4 88.9 36. BD ( 1) C 8- O 9 90.0 223.5 -- -- -- 90.0 44.5 1.0 37. BD ( 1) O 9- H 10 90.0 151.7 90.0 153.9 2.2 -- -- -- 39. BD ( 2) C 13- O 14 90.0 349.4 177.2 349.5 87.2 1.2 170.0 88.8 40. BD ( 1) C 13- H 15 90.0 109.6 90.0 107.1 2.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 2 42. BD*( 1) C 1- H 17 2.71 0.89 0.044 12. LP ( 1) O 2 43. BD*( 1) C 1- H 18 0.67 0.88 0.022 12. LP ( 1) O 2 44. BD*( 1) C 1- H 19 0.67 0.88 0.022 12. LP ( 1) O 2 46. BD*( 1) C 3- C 4 6.53 1.08 0.075 12. LP ( 1) O 2 48. BD*( 1) C 3- C 8 1.36 1.04 0.034 12. LP ( 1) O 2 60. BD*( 1) O 9- H 10 1.68 0.91 0.035 12. LP ( 1) O 2 64. RY ( 1) C 1 1.86 1.88 0.053 12. LP ( 1) O 2 108. RY ( 1) C 3 1.58 1.90 0.049 13. LP ( 2) O 2 43. BD*( 1) C 1- H 18 5.68 0.70 0.056 13. LP ( 2) O 2 44. BD*( 1) C 1- H 19 5.68 0.70 0.056 13. LP ( 2) O 2 47. BD*( 2) C 3- C 4 30.02 0.35 0.092 13. LP ( 2) O 2 66. RY ( 3) C 1 1.27 1.84 0.043 13. LP ( 2) O 2 111. RY ( 4) C 3 1.40 2.20 0.050 14. LP ( 1) O 9 48. BD*( 1) C 3- C 8 5.65 1.06 0.069 14. LP ( 1) O 9 56. BD*( 1) C 7- C 8 0.52 1.09 0.021 14. LP ( 1) O 9 218. RY ( 1) C 8 2.06 1.69 0.053 14. LP ( 1) O 9 221. RY ( 4) C 8 0.53 3.26 0.037 15. LP ( 2) O 9 57. BD*( 2) C 7- C 8 33.34 0.35 0.096 15. LP ( 2) O 9 220. RY ( 3) C 8 1.64 2.00 0.051 15. LP ( 2) O 9 227. RY (10) C 8 0.74 1.38 0.029 15. LP ( 2) O 9 263. RY ( 2) H 10 1.24 2.10 0.045 16. LP ( 1) O 14 53. BD*( 1) C 5- C 13 1.05 1.01 0.029 16. LP ( 1) O 14 277. RY ( 1) C 13 9.76 1.65 0.113 16. LP ( 1) O 14 289. RY (13) C 13 0.62 3.34 0.041 16. LP ( 1) O 14 297. RY (21) C 13 0.97 4.40 0.058 17. LP ( 2) O 14 53. BD*( 1) C 5- C 13 18.80 0.72 0.104 17. LP ( 2) O 14 63. BD*( 1) C 13- H 15 24.61 0.61 0.109 17. LP ( 2) O 14 278. RY ( 2) C 13 2.16 2.14 0.061 18. BD ( 1) C 1- O 2 48. BD*( 1) C 3- C 8 2.12 1.28 0.047 18. BD ( 1) C 1- O 2 109. RY ( 2) C 3 2.40 2.33 0.067 19. BD ( 1) C 1- H 17 45. BD*( 1) O 2- C 3 2.75 0.85 0.043 19. BD ( 1) C 1- H 17 88. RY ( 3) O 2 0.56 1.98 0.030 20. BD ( 1) C 1- H 18 86. RY ( 1) O 2 0.58 1.03 0.022 21. BD ( 1) C 1- H 19 86. RY ( 1) O 2 0.58 1.03 0.022 22. BD ( 1) O 2- C 3 46. BD*( 1) C 3- C 4 0.82 1.37 0.030 22. BD ( 1) O 2- C 3 49. BD*( 1) C 4- C 5 0.81 1.37 0.030 22. BD ( 1) O 2- C 3 56. BD*( 1) C 7- C 8 1.31 1.36 0.038 22. BD ( 1) O 2- C 3 65. RY ( 2) C 1 1.25 1.72 0.041 22. BD ( 1) O 2- C 3 219. RY ( 2) C 8 0.68 2.21 0.035 23. BD ( 1) C 3- C 4 45. BD*( 1) O 2- C 3 0.55 0.97 0.021 23. BD ( 1) C 3- C 4 48. BD*( 1) C 3- C 8 3.15 1.16 0.054 23. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 5 2.58 1.19 0.049 23. BD ( 1) C 3- C 4 50. BD*( 1) C 4- H 16 0.95 1.05 0.028 23. BD ( 1) C 3- C 4 53. BD*( 1) C 5- C 13 2.43 1.09 0.046 23. BD ( 1) C 3- C 4 59. BD*( 1) C 8- O 9 2.65 0.98 0.046 23. BD ( 1) C 3- C 4 87. RY ( 2) O 2 0.55 1.42 0.025 23. BD ( 1) C 3- C 4 152. RY ( 1) C 5 1.00 1.95 0.039 23. BD ( 1) C 3- C 4 153. RY ( 2) C 5 2.02 2.25 0.060 23. BD ( 1) C 3- C 4 219. RY ( 2) C 8 1.59 2.03 0.051 24. BD ( 2) C 3- C 4 52. BD*( 2) C 5- C 6 16.89 0.31 0.064 24. BD ( 2) C 3- C 4 57. BD*( 2) C 7- C 8 19.85 0.30 0.068 24. BD ( 2) C 3- C 4 86. RY ( 1) O 2 1.08 0.79 0.026 24. BD ( 2) C 3- C 4 154. RY ( 3) C 5 1.20 1.02 0.031 24. BD ( 2) C 3- C 4 222. RY ( 5) C 8 0.69 2.02 0.033 25. BD ( 1) C 3- C 8 41. BD*( 1) C 1- O 2 2.95 0.89 0.046 25. BD ( 1) C 3- C 8 46. BD*( 1) C 3- C 4 3.05 1.19 0.054 25. BD ( 1) C 3- C 8 50. BD*( 1) C 4- H 16 2.21 1.05 0.043 25. BD ( 1) C 3- C 8 56. BD*( 1) C 7- C 8 2.49 1.18 0.048 25. BD ( 1) C 3- C 8 58. BD*( 1) C 7- H 11 1.72 1.05 0.038 25. BD ( 1) C 3- C 8 87. RY ( 2) O 2 0.70 1.42 0.028 25. BD ( 1) C 3- C 8 130. RY ( 1) C 4 1.07 2.19 0.043 25. BD ( 1) C 3- C 8 131. RY ( 2) C 4 1.06 1.73 0.038 25. BD ( 1) C 3- C 8 196. RY ( 1) C 7 1.78 2.06 0.054 25. BD ( 1) C 3- C 8 241. RY ( 2) O 9 0.61 1.58 0.028 26. BD ( 1) C 4- C 5 45. BD*( 1) O 2- C 3 4.38 0.93 0.057 26. BD ( 1) C 4- C 5 46. BD*( 1) C 3- C 4 2.60 1.16 0.049 26. BD ( 1) C 4- C 5 50. BD*( 1) C 4- H 16 1.22 1.01 0.031 26. BD ( 1) C 4- C 5 51. BD*( 1) C 5- C 6 2.83 1.17 0.051 26. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 13 1.10 1.05 0.030 26. BD ( 1) C 4- C 5 55. BD*( 1) C 6- H 12 2.03 1.04 0.041 26. BD ( 1) C 4- C 5 61. BD*( 1) C 13- O 14 1.27 1.21 0.035 26. BD ( 1) C 4- C 5 109. RY ( 2) C 3 1.39 2.18 0.049 26. BD ( 1) C 4- C 5 112. RY ( 5) C 3 0.98 3.21 0.050 26. BD ( 1) C 4- C 5 146. RY (17) C 4 0.71 8.47 0.069 26. BD ( 1) C 4- C 5 174. RY ( 1) C 6 1.70 2.06 0.053 26. BD ( 1) C 4- C 5 179. RY ( 6) C 6 0.50 3.29 0.036 26. BD ( 1) C 4- C 5 277. RY ( 1) C 13 0.53 1.69 0.027 26. BD ( 1) C 4- C 5 278. RY ( 2) C 13 0.50 2.47 0.031 26. BD ( 1) C 4- C 5 279. RY ( 3) C 13 0.55 2.05 0.030 27. BD ( 1) C 4- H 16 45. BD*( 1) O 2- C 3 1.16 0.84 0.028 27. BD ( 1) C 4- H 16 48. BD*( 1) C 3- C 8 3.39 1.03 0.053 27. BD ( 1) C 4- H 16 49. BD*( 1) C 4- C 5 0.61 1.06 0.023 27. BD ( 1) C 4- H 16 51. BD*( 1) C 5- C 6 3.79 1.07 0.057 27. BD ( 1) C 4- H 16 53. BD*( 1) C 5- C 13 0.52 0.96 0.020 27. BD ( 1) C 4- H 16 108. RY ( 1) C 3 1.27 1.89 0.044 27. BD ( 1) C 4- H 16 114. RY ( 7) C 3 0.86 4.50 0.056 27. BD ( 1) C 4- H 16 152. RY ( 1) C 5 1.16 1.82 0.041 27. BD ( 1) C 4- H 16 153. RY ( 2) C 5 0.56 2.12 0.031 27. BD ( 1) C 4- H 16 158. RY ( 7) C 5 0.60 3.97 0.043 27. BD ( 1) C 4- H 16 162. RY (11) C 5 0.70 5.20 0.054 28. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 5 2.73 1.15 0.050 28. BD ( 1) C 5- C 6 50. BD*( 1) C 4- H 16 2.22 1.01 0.042 28. BD ( 1) C 5- C 6 53. BD*( 1) C 5- C 13 1.70 1.05 0.038 28. BD ( 1) C 5- C 6 54. BD*( 1) C 6- C 7 2.08 1.17 0.044 28. BD ( 1) C 5- C 6 55. BD*( 1) C 6- H 12 0.94 1.03 0.028 28. BD ( 1) C 5- C 6 58. BD*( 1) C 7- H 11 2.27 1.02 0.043 28. BD ( 1) C 5- C 6 63. BD*( 1) C 13- H 15 1.04 0.94 0.028 28. BD ( 1) C 5- C 6 130. RY ( 1) C 4 1.34 2.16 0.048 28. BD ( 1) C 5- C 6 134. RY ( 5) C 4 0.52 4.64 0.044 28. BD ( 1) C 5- C 6 196. RY ( 1) C 7 1.33 2.03 0.046 28. BD ( 1) C 5- C 6 197. RY ( 2) C 7 1.68 1.66 0.047 28. BD ( 1) C 5- C 6 277. RY ( 1) C 13 1.08 1.69 0.038 28. BD ( 1) C 5- C 6 279. RY ( 3) C 13 0.63 2.05 0.032 29. BD ( 2) C 5- C 6 47. BD*( 2) C 3- C 4 22.15 0.26 0.068 29. BD ( 2) C 5- C 6 57. BD*( 2) C 7- C 8 18.64 0.27 0.063 29. BD ( 2) C 5- C 6 62. BD*( 2) C 13- O 14 23.01 0.27 0.070 29. BD ( 2) C 5- C 6 132. RY ( 3) C 4 2.19 0.64 0.033 29. BD ( 2) C 5- C 6 198. RY ( 3) C 7 1.63 0.62 0.028 29. BD ( 2) C 5- C 6 283. RY ( 7) C 13 1.18 0.81 0.027 30. BD ( 1) C 5- C 13 46. BD*( 1) C 3- C 4 1.96 1.14 0.042 30. BD ( 1) C 5- C 13 49. BD*( 1) C 4- C 5 1.43 1.14 0.036 30. BD ( 1) C 5- C 13 51. BD*( 1) C 5- C 6 1.41 1.15 0.036 30. BD ( 1) C 5- C 13 54. BD*( 1) C 6- C 7 1.97 1.16 0.043 30. BD ( 1) C 5- C 13 61. BD*( 1) C 13- O 14 0.69 1.20 0.026 30. BD ( 1) C 5- C 13 130. RY ( 1) C 4 1.72 2.15 0.054 30. BD ( 1) C 5- C 13 161. RY (10) C 5 0.57 5.66 0.051 30. BD ( 1) C 5- C 13 162. RY (11) C 5 0.59 5.28 0.050 30. BD ( 1) C 5- C 13 174. RY ( 1) C 6 1.56 2.05 0.051 30. BD ( 1) C 5- C 13 272. RY ( 1) H 12 0.51 1.53 0.025 30. BD ( 1) C 5- C 13 299. RY ( 1) O 14 1.42 1.44 0.040 31. BD ( 1) C 6- C 7 51. BD*( 1) C 5- C 6 2.33 1.17 0.047 31. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 13 2.87 1.05 0.049 31. BD ( 1) C 6- C 7 55. BD*( 1) C 6- H 12 0.91 1.04 0.027 31. BD ( 1) C 6- C 7 56. BD*( 1) C 7- C 8 2.04 1.15 0.043 31. BD ( 1) C 6- C 7 58. BD*( 1) C 7- H 11 1.23 1.02 0.032 31. BD ( 1) C 6- C 7 59. BD*( 1) C 8- O 9 3.37 0.95 0.051 31. BD ( 1) C 6- C 7 152. RY ( 1) C 5 2.62 1.91 0.063 31. BD ( 1) C 6- C 7 156. RY ( 5) C 5 0.82 3.96 0.051 31. BD ( 1) C 6- C 7 183. RY (10) C 6 0.53 5.13 0.047 31. BD ( 1) C 6- C 7 209. RY (14) C 7 0.53 10.89 0.068 31. BD ( 1) C 6- C 7 210. RY (15) C 7 0.64 7.01 0.060 31. BD ( 1) C 6- C 7 218. RY ( 1) C 8 1.77 1.76 0.050 31. BD ( 1) C 6- C 7 221. RY ( 4) C 8 1.43 3.32 0.062 32. BD ( 1) C 6- H 12 49. BD*( 1) C 4- C 5 4.31 1.03 0.060 32. BD ( 1) C 6- H 12 51. BD*( 1) C 5- C 6 0.55 1.05 0.021 32. BD ( 1) C 6- H 12 53. BD*( 1) C 5- C 13 0.59 0.93 0.021 32. BD ( 1) C 6- H 12 56. BD*( 1) C 7- C 8 3.00 1.03 0.050 32. BD ( 1) C 6- H 12 58. BD*( 1) C 7- H 11 0.71 0.90 0.023 32. BD ( 1) C 6- H 12 152. RY ( 1) C 5 1.27 1.79 0.043 32. BD ( 1) C 6- H 12 196. RY ( 1) C 7 1.11 1.91 0.041 32. BD ( 1) C 6- H 12 267. RY ( 1) H 11 0.50 1.29 0.023 33. BD ( 1) C 7- C 8 45. BD*( 1) O 2- C 3 2.43 0.95 0.043 33. BD ( 1) C 7- C 8 48. BD*( 1) C 3- C 8 2.48 1.14 0.048 33. BD ( 1) C 7- C 8 54. BD*( 1) C 6- C 7 2.11 1.20 0.045 33. BD ( 1) C 7- C 8 55. BD*( 1) C 6- H 12 2.06 1.06 0.042 33. BD ( 1) C 7- C 8 58. BD*( 1) C 7- H 11 0.75 1.04 0.025 33. BD ( 1) C 7- C 8 59. BD*( 1) C 8- O 9 0.62 0.97 0.022 33. BD ( 1) C 7- C 8 60. BD*( 1) O 9- H 10 1.57 1.01 0.036 33. BD ( 1) C 7- C 8 108. RY ( 1) C 3 1.07 2.00 0.041 33. BD ( 1) C 7- C 8 110. RY ( 3) C 3 0.75 3.22 0.044 33. BD ( 1) C 7- C 8 174. RY ( 1) C 6 1.54 2.08 0.051 33. BD ( 1) C 7- C 8 175. RY ( 2) C 6 1.54 1.60 0.044 33. BD ( 1) C 7- C 8 241. RY ( 2) O 9 0.65 1.56 0.028 34. BD ( 2) C 7- C 8 47. BD*( 2) C 3- C 4 18.52 0.28 0.064 34. BD ( 2) C 7- C 8 52. BD*( 2) C 5- C 6 23.47 0.30 0.074 34. BD ( 2) C 7- C 8 57. BD*( 2) C 7- C 8 0.85 0.28 0.014 34. BD ( 2) C 7- C 8 115. RY ( 8) C 3 0.94 1.40 0.032 34. BD ( 2) C 7- C 8 177. RY ( 4) C 6 0.78 2.01 0.035 34. BD ( 2) C 7- C 8 240. RY ( 1) O 9 1.62 0.79 0.032 35. BD ( 1) C 7- H 11 48. BD*( 1) C 3- C 8 3.61 1.01 0.054 35. BD ( 1) C 7- H 11 51. BD*( 1) C 5- C 6 2.97 1.06 0.050 35. BD ( 1) C 7- H 11 54. BD*( 1) C 6- C 7 0.59 1.07 0.022 35. BD ( 1) C 7- H 11 55. BD*( 1) C 6- H 12 0.64 0.93 0.022 35. BD ( 1) C 7- H 11 59. BD*( 1) C 8- O 9 1.41 0.84 0.031 35. BD ( 1) C 7- H 11 174. RY ( 1) C 6 1.01 1.95 0.040 35. BD ( 1) C 7- H 11 218. RY ( 1) C 8 0.64 1.65 0.029 35. BD ( 1) C 7- H 11 226. RY ( 9) C 8 0.73 3.84 0.047 36. BD ( 1) C 8- O 9 46. BD*( 1) C 3- C 4 1.23 1.38 0.037 36. BD ( 1) C 8- O 9 54. BD*( 1) C 6- C 7 0.99 1.40 0.033 36. BD ( 1) C 8- O 9 56. BD*( 1) C 7- C 8 0.74 1.37 0.028 36. BD ( 1) C 8- O 9 108. RY ( 1) C 3 0.52 2.21 0.030 36. BD ( 1) C 8- O 9 196. RY ( 1) C 7 0.77 2.25 0.037 37. BD ( 1) O 9- H 10 48. BD*( 1) C 3- C 8 0.78 1.22 0.028 37. BD ( 1) O 9- H 10 56. BD*( 1) C 7- C 8 4.68 1.25 0.068 37. BD ( 1) O 9- H 10 218. RY ( 1) C 8 1.92 1.86 0.053 37. BD ( 1) O 9- H 10 219. RY ( 2) C 8 1.00 2.10 0.041 38. BD ( 1) C 13- O 14 49. BD*( 1) C 4- C 5 1.03 1.46 0.035 38. BD ( 1) C 13- O 14 53. BD*( 1) C 5- C 13 1.01 1.36 0.033 38. BD ( 1) C 13- O 14 152. RY ( 1) C 5 1.04 2.22 0.043 38. BD ( 1) C 13- O 14 153. RY ( 2) C 5 1.23 2.52 0.050 39. BD ( 2) C 13- O 14 52. BD*( 2) C 5- C 6 5.09 0.40 0.040 40. BD ( 1) C 13- H 15 51. BD*( 1) C 5- C 6 3.66 1.07 0.056 40. BD ( 1) C 13- H 15 152. RY ( 1) C 5 0.73 1.81 0.033 40. BD ( 1) C 13- H 15 153. RY ( 2) C 5 0.54 2.12 0.030 40. BD ( 1) C 13- H 15 299. RY ( 1) O 14 1.10 1.36 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24891 2. CR ( 1) O 2 2.00000 -19.18649 3. CR ( 1) C 3 1.99999 -10.25462 4. CR ( 1) C 4 1.99999 -10.19994 5. CR ( 1) C 5 1.99999 -10.18999 6. CR ( 1) C 6 1.99999 -10.18867 7. CR ( 1) C 7 1.99999 -10.18819 8. CR ( 1) C 8 1.99999 -10.25741 9. CR ( 1) O 9 2.00000 -19.17399 10. CR ( 1) C 13 1.99999 -10.25740 11. CR ( 1) O 14 2.00000 -19.11557 12. LP ( 1) O 2 1.96047 -0.52299 46(v),42(v),64(v),60(r) 108(v),48(v),43(v),44(v) 13. LP ( 2) O 2 1.86366 -0.34702 47(v),43(v),44(v),111(v) 66(v) 14. LP ( 1) O 9 1.97880 -0.54137 48(v),218(v),221(v),56(v) 15. LP ( 2) O 9 1.85697 -0.34087 57(v),220(v),263(v),227(v) 16. LP ( 1) O 14 1.98483 -0.56282 277(v),53(v),297(v),289(v) 17. LP ( 2) O 14 1.87793 -0.26744 63(v),53(v),278(v) 18. BD ( 1) C 1- O 2 1.99173 -0.76110 109(v),48(v) 19. BD ( 1) C 1- H 17 1.99181 -0.52264 45(v),88(v) 20. BD ( 1) C 1- H 18 1.99478 -0.52499 86(v) 21. BD ( 1) C 1- H 19 1.99478 -0.52499 86(v) 22. BD ( 1) O 2- C 3 1.99073 -0.81695 56(v),65(v),46(g),49(v) 219(v) 23. BD ( 1) C 3- C 4 1.97683 -0.63705 48(g),59(v),49(g),53(v) 153(v),219(v),152(v),50(g) 45(g),87(v) 24. BD ( 2) C 3- C 4 1.70723 -0.28674 57(v),52(v),154(v),86(v) 222(v) 25. BD ( 1) C 3- C 8 1.97128 -0.63623 46(g),41(v),56(g),50(v) 196(v),58(v),130(v),131(v) 87(v),241(v) 26. BD ( 1) C 4- C 5 1.97019 -0.60388 45(v),51(g),46(g),55(v) 174(v),109(v),61(v),50(g) 53(g),112(v),146(g),279(v) 277(v),179(v),278(v) 27. BD ( 1) C 4- H 16 1.97555 -0.51012 51(v),48(v),108(v),152(v) 45(v),114(v),162(v),49(g) 158(v),153(v),53(v) 28. BD ( 1) C 5- C 6 1.97243 -0.59968 49(g),58(v),50(v),54(g) 53(g),197(v),130(v),196(v) 277(v),63(v),55(g),279(v) 134(v) 29. BD ( 2) C 5- C 6 1.63269 -0.25872 62(v),47(v),57(v),132(v) 198(v),283(v) 30. BD ( 1) C 5- C 13 1.98135 -0.58965 54(v),46(v),130(v),174(v) 49(g),299(v),51(g),61(g) 162(g),161(g),272(r) 31. BD ( 1) C 6- C 7 1.97472 -0.60515 59(v),53(v),152(v),51(g) 56(g),218(v),221(v),58(g) 55(g),156(v),210(g),183(g) 209(g) 32. BD ( 1) C 6- H 12 1.97876 -0.48550 49(v),56(v),152(v),196(v) 58(v),53(v),51(g),267(r) 33. BD ( 1) C 7- C 8 1.97473 -0.62434 48(g),45(v),54(g),55(v) 60(v),175(v),174(v),108(v) 58(g),110(v),241(v),59(g) 34. BD ( 2) C 7- C 8 1.62766 -0.27354 52(v),47(v),240(v),115(v) 57(g),177(v) 35. BD ( 1) C 7- H 11 1.97857 -0.49465 48(v),51(v),59(v),174(v) 226(v),218(v),55(v),54(g) 36. BD ( 1) C 8- O 9 1.99324 -0.82826 46(v),54(v),196(v),56(g) 108(v) 37. BD ( 1) O 9- H 10 1.98711 -0.70559 56(v),218(v),219(v),48(v) 38. BD ( 1) C 13- O 14 1.99504 -0.90995 153(v),152(v),49(v),53(g) 39. BD ( 2) C 13- O 14 1.98114 -0.38108 52(v) 40. BD ( 1) C 13- H 15 1.98650 -0.50634 51(v),299(v),152(v),153(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- O 2 0.00891 0.25457 42. BD*( 1) C 1- H 17 0.00832 0.36694 43. BD*( 1) C 1- H 18 0.01804 0.35325 44. BD*( 1) C 1- H 19 0.01804 0.35325 45. BD*( 1) O 2- C 3 0.02834 0.32819 46. BD*( 1) C 3- C 4 0.02411 0.55341 47. BD*( 2) C 3- C 4 0.37478 0.00549 48. BD*( 1) C 3- C 8 0.03739 0.51853 49. BD*( 1) C 4- C 5 0.02081 0.54808 50. BD*( 1) C 4- H 16 0.01645 0.41070 51. BD*( 1) C 5- C 6 0.02378 0.56228 52. BD*( 2) C 5- C 6 0.39356 0.02236 53. BD*( 1) C 5- C 13 0.05958 0.44819 54. BD*( 1) C 6- C 7 0.01115 0.57476 55. BD*( 1) C 6- H 12 0.01472 0.43373 56. BD*( 1) C 7- C 8 0.02179 0.54560 57. BD*( 2) C 7- C 8 0.37650 0.00963 58. BD*( 1) C 7- H 11 0.01317 0.41570 59. BD*( 1) C 8- O 9 0.01893 0.34689 60. BD*( 1) O 9- H 10 0.01269 0.38847 61. BD*( 1) C 13- O 14 0.00327 0.60852 62. BD*( 2) C 13- O 14 0.13248 0.00671 63. BD*( 1) C 13- H 15 0.06923 0.34290 64. RY ( 1) C 1 0.00234 1.36112 65. RY ( 2) C 1 0.00128 0.90167 66. RY ( 3) C 1 0.00116 1.49437 67. RY ( 4) C 1 0.00022 0.95612 68. RY ( 5) C 1 0.00016 2.05726 69. RY ( 6) C 1 0.00011 2.42288 70. RY ( 7) C 1 0.00004 1.74344 71. RY ( 8) C 1 0.00003 1.39799 72. RY ( 9) C 1 0.00001 1.43373 73. RY (10) C 1 0.00001 2.62353 74. RY (11) C 1 0.00001 2.42511 75. RY (12) C 1 0.00000 2.35748 76. RY (13) C 1 0.00000 2.44359 77. RY (14) C 1 0.00000 6.96658 78. RY (15) C 1 0.00000 1.46136 79. RY (16) C 1 0.00000 2.13181 80. RY (17) C 1 0.00000 3.42658 81. RY (18) C 1 0.00000 1.89253 82. RY (19) C 1 0.00000 3.53667 83. RY (20) C 1 0.00000 3.19975 84. RY (21) C 1 0.00000 10.81259 85. RY (22) C 1 0.00000 3.31304 86. RY ( 1) O 2 0.00521 0.50432 87. RY ( 2) O 2 0.00352 0.78397 88. RY ( 3) O 2 0.00088 1.46154 89. RY ( 4) O 2 0.00041 1.44427 90. RY ( 5) O 2 0.00019 2.41657 91. RY ( 6) O 2 0.00017 3.15157 92. RY ( 7) O 2 0.00017 2.07695 93. RY ( 8) O 2 0.00009 2.77097 94. RY ( 9) O 2 0.00009 1.21039 95. RY (10) O 2 0.00004 1.95207 96. RY (11) O 2 0.00002 1.71003 97. RY (12) O 2 0.00002 1.66164 98. RY (13) O 2 0.00001 2.36467 99. RY (14) O 2 0.00000 5.59974 100. RY (15) O 2 0.00000 4.97096 101. RY (16) O 2 0.00000 6.67686 102. RY (17) O 2 0.00000 6.07531 103. RY (18) O 2 0.00000 6.01743 104. RY (19) O 2 0.00000 6.04621 105. RY (20) O 2 0.00000 5.02281 106. RY (21) O 2 0.00000 47.72189 107. RY (22) O 2 0.00000 6.74917 108. RY ( 1) C 3 0.00548 1.37679 109. RY ( 2) C 3 0.00364 1.57298 110. RY ( 3) C 3 0.00152 2.59208 111. RY ( 4) C 3 0.00143 1.85547 112. RY ( 5) C 3 0.00081 2.60244 113. RY ( 6) C 3 0.00081 1.40474 114. RY ( 7) C 3 0.00040 3.99191 115. RY ( 8) C 3 0.00033 1.12337 116. RY ( 9) C 3 0.00027 2.50489 117. RY (10) C 3 0.00014 3.02797 118. RY (11) C 3 0.00011 3.60313 119. RY (12) C 3 0.00009 2.32095 120. RY (13) C 3 0.00007 5.82645 121. RY (14) C 3 0.00005 1.26977 122. RY (15) C 3 0.00005 2.64133 123. RY (16) C 3 0.00004 2.89849 124. RY (17) C 3 0.00002 5.47655 125. RY (18) C 3 0.00001 3.58717 126. RY (19) C 3 0.00001 3.17626 127. RY (20) C 3 0.00000 2.15728 128. RY (21) C 3 0.00000 3.46266 129. RY (22) C 3 0.00000 2.69456 130. RY ( 1) C 4 0.00469 1.55701 131. RY ( 2) C 4 0.00204 1.09263 132. RY ( 3) C 4 0.00131 0.38195 133. RY ( 4) C 4 0.00085 1.71768 134. RY ( 5) C 4 0.00069 4.04189 135. RY ( 6) C 4 0.00035 1.36589 136. RY ( 7) C 4 0.00030 1.88626 137. RY ( 8) C 4 0.00024 3.51401 138. RY ( 9) C 4 0.00016 1.12509 139. RY (10) C 4 0.00015 5.34577 140. RY (11) C 4 0.00008 3.04465 141. RY (12) C 4 0.00006 2.08981 142. RY (13) C 4 0.00003 4.51126 143. RY (14) C 4 0.00002 1.82047 144. RY (15) C 4 0.00001 3.32757 145. RY (16) C 4 0.00001 5.70984 146. RY (17) C 4 0.00001 7.86528 147. RY (18) C 4 0.00001 1.54547 148. RY (19) C 4 0.00000 5.89186 149. RY (20) C 4 0.00000 4.28582 150. RY (21) C 4 0.00000 2.89773 151. RY (22) C 4 0.00000 3.04728 152. RY ( 1) C 5 0.00795 1.30864 153. RY ( 2) C 5 0.00356 1.60939 154. RY ( 3) C 5 0.00084 0.72871 155. RY ( 4) C 5 0.00081 1.32181 156. RY ( 5) C 5 0.00057 3.35572 157. RY ( 6) C 5 0.00053 2.25241 158. RY ( 7) C 5 0.00040 3.45996 159. RY ( 8) C 5 0.00033 1.64647 160. RY ( 9) C 5 0.00027 2.92669 161. RY (10) C 5 0.00017 5.06540 162. RY (11) C 5 0.00014 4.69259 163. RY (12) C 5 0.00008 3.51252 164. RY (13) C 5 0.00003 2.03671 165. RY (14) C 5 0.00002 2.69826 166. RY (15) C 5 0.00001 1.54173 167. RY (16) C 5 0.00001 3.28074 168. RY (17) C 5 0.00000 1.99645 169. RY (18) C 5 0.00000 4.07616 170. RY (19) C 5 0.00000 6.98416 171. RY (20) C 5 0.00000 2.02767 172. RY (21) C 5 0.00000 9.87576 173. RY (22) C 5 0.00000 2.79772 174. RY ( 1) C 6 0.00573 1.45766 175. RY ( 2) C 6 0.00261 0.97104 176. RY ( 3) C 6 0.00130 0.78671 177. RY ( 4) C 6 0.00048 1.73437 178. RY ( 5) C 6 0.00039 3.25923 179. RY ( 6) C 6 0.00032 2.68876 180. RY ( 7) C 6 0.00026 2.70078 181. RY ( 8) C 6 0.00017 1.94622 182. RY ( 9) C 6 0.00014 2.77372 183. RY (10) C 6 0.00006 4.52712 184. RY (11) C 6 0.00005 1.50939 185. RY (12) C 6 0.00003 2.09718 186. RY (13) C 6 0.00001 6.00690 187. RY (14) C 6 0.00001 7.58426 188. RY (15) C 6 0.00000 4.03277 189. RY (16) C 6 0.00000 1.62216 190. RY (17) C 6 0.00000 2.97510 191. RY (18) C 6 0.00000 1.16923 192. RY (19) C 6 0.00000 3.00872 193. RY (20) C 6 0.00000 3.32361 194. RY (21) C 6 0.00000 3.67042 195. RY (22) C 6 0.00000 2.67066 196. RY ( 1) C 7 0.00578 1.42635 197. RY ( 2) C 7 0.00214 1.06489 198. RY ( 3) C 7 0.00085 0.35958 199. RY ( 4) C 7 0.00059 2.36153 200. RY ( 5) C 7 0.00056 1.90700 201. RY ( 6) C 7 0.00023 4.32704 202. RY ( 7) C 7 0.00020 1.26343 203. RY ( 8) C 7 0.00017 2.19735 204. RY ( 9) C 7 0.00008 3.04685 205. RY (10) C 7 0.00006 2.29809 206. RY (11) C 7 0.00004 2.69237 207. RY (12) C 7 0.00002 3.70920 208. RY (13) C 7 0.00002 1.63289 209. RY (14) C 7 0.00001 10.28023 210. RY (15) C 7 0.00001 6.40843 211. RY (16) C 7 0.00001 3.33525 212. RY (17) C 7 0.00000 1.51636 213. RY (18) C 7 0.00000 3.42557 214. RY (19) C 7 0.00000 3.35791 215. RY (20) C 7 0.00000 1.38354 216. RY (21) C 7 0.00000 3.19162 217. RY (22) C 7 0.00000 2.57544 218. RY ( 1) C 8 0.00621 1.15170 219. RY ( 2) C 8 0.00356 1.39403 220. RY ( 3) C 8 0.00198 1.66356 221. RY ( 4) C 8 0.00177 2.71824 222. RY ( 5) C 8 0.00070 1.72841 223. RY ( 6) C 8 0.00067 2.27686 224. RY ( 7) C 8 0.00052 3.27510 225. RY ( 8) C 8 0.00036 5.96611 226. RY ( 9) C 8 0.00023 3.34631 227. RY (10) C 8 0.00021 1.03593 228. RY (11) C 8 0.00006 2.36879 229. RY (12) C 8 0.00005 2.05946 230. RY (13) C 8 0.00004 5.07329 231. RY (14) C 8 0.00003 2.93759 232. RY (15) C 8 0.00002 2.85283 233. RY (16) C 8 0.00001 3.07118 234. RY (17) C 8 0.00000 5.08545 235. RY (18) C 8 0.00000 1.64035 236. RY (19) C 8 0.00000 4.05413 237. RY (20) C 8 0.00000 2.16098 238. RY (21) C 8 0.00000 3.17583 239. RY (22) C 8 0.00000 2.42374 240. RY ( 1) O 9 0.00326 0.51418 241. RY ( 2) O 9 0.00191 0.93927 242. RY ( 3) O 9 0.00041 0.84244 243. RY ( 4) O 9 0.00019 1.97855 244. RY ( 5) O 9 0.00012 2.16165 245. RY ( 6) O 9 0.00007 2.09934 246. RY ( 7) O 9 0.00005 1.47131 247. RY ( 8) O 9 0.00005 1.31178 248. RY ( 9) O 9 0.00003 1.58418 249. RY (10) O 9 0.00001 1.76570 250. RY (11) O 9 0.00001 2.68619 251. RY (12) O 9 0.00000 2.27094 252. RY (13) O 9 0.00000 6.01223 253. RY (14) O 9 0.00000 4.79020 254. RY (15) O 9 0.00000 40.35015 255. RY (16) O 9 0.00000 6.79685 256. RY (17) O 9 0.00000 2.97230 257. RY (18) O 9 0.00000 5.56345 258. RY (19) O 9 0.00000 6.73553 259. RY (20) O 9 0.00000 3.95720 260. RY (21) O 9 0.00000 8.35826 261. RY (22) O 9 0.00000 12.41739 262. RY ( 1) H 10 0.00108 1.73609 263. RY ( 2) H 10 0.00091 1.75705 264. RY ( 3) H 10 0.00032 2.06628 265. RY ( 4) H 10 0.00017 2.12461 266. RY ( 5) H 10 0.00001 2.27999 267. RY ( 1) H 11 0.00115 0.80703 268. RY ( 2) H 11 0.00024 2.68291 269. RY ( 3) H 11 0.00014 1.81203 270. RY ( 4) H 11 0.00007 2.28864 271. RY ( 5) H 11 0.00003 2.16435 272. RY ( 1) H 12 0.00126 0.94466 273. RY ( 2) H 12 0.00032 2.73029 274. RY ( 3) H 12 0.00012 1.81917 275. RY ( 4) H 12 0.00007 2.29754 276. RY ( 5) H 12 0.00003 2.14074 277. RY ( 1) C 13 0.01149 1.08786 278. RY ( 2) C 13 0.00400 1.87043 279. RY ( 3) C 13 0.00192 1.45000 280. RY ( 4) C 13 0.00150 1.70332 281. RY ( 5) C 13 0.00028 2.58572 282. RY ( 6) C 13 0.00024 2.74450 283. RY ( 7) C 13 0.00021 0.54653 284. RY ( 8) C 13 0.00018 1.39128 285. RY ( 9) C 13 0.00006 1.05180 286. RY (10) C 13 0.00002 1.81847 287. RY (11) C 13 0.00001 8.77859 288. RY (12) C 13 0.00001 5.90499 289. RY (13) C 13 0.00001 2.78036 290. RY (14) C 13 0.00000 3.25571 291. RY (15) C 13 0.00000 0.41960 292. RY (16) C 13 0.00000 5.15678 293. RY (17) C 13 0.00000 1.42067 294. RY (18) C 13 0.00000 2.66600 295. RY (19) C 13 0.00000 3.16320 296. RY (20) C 13 0.00000 3.00111 297. RY (21) C 13 0.00000 3.83380 298. RY (22) C 13 0.00000 2.70281 299. RY ( 1) O 14 0.00349 0.85156 300. RY ( 2) O 14 0.00085 0.58794 301. RY ( 3) O 14 0.00046 1.06604 302. RY ( 4) O 14 0.00008 2.44291 303. RY ( 5) O 14 0.00002 1.77483 304. RY ( 6) O 14 0.00002 1.02420 305. RY ( 7) O 14 0.00001 2.42537 306. RY ( 8) O 14 0.00001 1.80099 307. RY ( 9) O 14 0.00000 3.67175 308. RY (10) O 14 0.00000 1.56312 309. RY (11) O 14 0.00000 2.59738 310. RY (12) O 14 0.00000 3.75499 311. RY (13) O 14 0.00000 8.79195 312. RY (14) O 14 0.00000 6.06321 313. RY (15) O 14 0.00000 5.01746 314. RY (16) O 14 0.00000 29.09520 315. RY (17) O 14 0.00000 6.76927 316. RY (18) O 14 0.00000 1.90054 317. RY (19) O 14 0.00000 6.75201 318. RY (20) O 14 0.00000 6.73842 319. RY (21) O 14 0.00000 15.91503 320. RY (22) O 14 0.00000 6.84519 321. RY ( 1) H 15 0.00264 0.59047 322. RY ( 2) H 15 0.00017 2.56881 323. RY ( 3) H 15 0.00008 1.74533 324. RY ( 4) H 15 0.00006 2.25781 325. RY ( 5) H 15 0.00004 2.24400 326. RY ( 1) H 16 0.00151 0.98089 327. RY ( 2) H 16 0.00029 2.63504 328. RY ( 3) H 16 0.00021 1.80160 329. RY ( 4) H 16 0.00006 2.26271 330. RY ( 5) H 16 0.00004 2.19076 331. RY ( 1) H 17 0.00031 0.56098 332. RY ( 2) H 17 0.00007 2.21823 333. RY ( 3) H 17 0.00005 1.79808 334. RY ( 4) H 17 0.00002 2.39048 335. RY ( 5) H 17 0.00000 2.08800 336. RY ( 1) H 18 0.00133 0.45121 337. RY ( 2) H 18 0.00010 2.07110 338. RY ( 3) H 18 0.00007 2.24840 339. RY ( 4) H 18 0.00004 2.23478 340. RY ( 5) H 18 0.00001 2.17723 341. RY ( 1) H 19 0.00133 0.45121 342. RY ( 2) H 19 0.00010 2.07110 343. RY ( 3) H 19 0.00007 2.24840 344. RY ( 4) H 19 0.00004 2.23478 345. RY ( 5) H 19 0.00001 2.17723 ------------------------------- Total Lewis 78.15141 ( 97.6893%) Valence non-Lewis 1.70605 ( 2.1326%) Rydberg non-Lewis 0.14254 ( 0.1782%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5180712 words of 99630179 available 69 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 32 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.84859) Initial loops searched 77 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.08 kcal/mol for reference 3 Reference 1: rho*=1.90814, f(w)=0.96859 converged after 141 iterations Reference 2: rho*=1.84859, f(w)=0.96685 converged after 113 iterations Reference 3: rho*=2.22174, f(w)=0.85276 converged after 116 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03843, F(W)=0.23730 converged after 205 iterations 1 reference structure has low weight (<35.0% of 11.3%); discarded Delocalization list threshold set to 1.08 kcal/mol for reference 4 Delocalization list threshold set to 1.14 kcal/mol for reference 5 Delocalization list threshold set to 1.02 kcal/mol for reference 6 Delocalization list threshold set to 3.04 kcal/mol for reference 7 Reference 4: rho*=2.35773, f(w)=0.85176 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.57980, f(w)=0.79365 converged after 108 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.57105, f(w)=0.89572 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.30226, f(w)=0.91335 converged after 114 iterations low weight, neglected in multi-reference treatment 4 reference structures have low weight (<35.0% of 11.3%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.48987 1.90814 0.05371 0.96859 0.97910 0.97910 2 0.51013 1.84859 0.05086 0.96685 0.97795 0.97795 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 1 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. C 0 0 0 0 1 0 0 0 0 0 0 0 0 2 1 0 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. O 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. O 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. C 0 0 14. O 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 19.35 2* 19.08 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 6.35 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 4 4.66 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 5 4.56 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 6 (2) 4.04 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- O 9, C 3, ( O 9) 7 3.74 ( C 7- C 8), C 8- O 9, C 7, ( O 9) 8 (2) 3.52 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), O 14 9 3.50 ( C 5- C 6), C 5- C 13, ( C 13- O 14), O 14 10 (2) 2.80 O 2- C 3, ( C 3- C 4), ( O 2), C 4 11 2.46 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8 12 1.85 C 13- O 14, ( C 13- H 15), ( O 14), H 15 13 1.78 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 13- O 14, ( C 13- H 15), ( O 14), H 15 14 (2) 1.49 ( C 5- C 13), C 13- O 14, C 5, ( O 14) 15 (2) 1.43 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 13- O 14, C 5, ( O 14) 16 1.31 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 17 0.50 C 1- O 2, ( C 1- H 18), ( O 2), H 18 18 0.50 C 1- O 2, ( C 1- H 19), ( O 2), H 19 19 0.48 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 20 0.48 C 1- O 2, ( C 1- H 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 18 21 0.48 C 1- O 2, ( C 1- H 19), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 19 22 0.47 ( C 3- C 8), C 8- O 9, C 3, ( O 9) 23 0.42 ( O 2- C 3), C 3- C 4, ( C 4- H 16), O 2 24 0.41 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), C 4 25 0.40 ( C 5- C 6), C 5- C 13, ( C 13- O 14), C 6 26 0.40 ( O 2- C 3), C 3- C 8, C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 27 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 12), C 4 28 0.31 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 29 0.30 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 30 0.30 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 4 31 0.29 O 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 4 32 0.28 C 1- O 2, ( C 1- H 17), ( O 2), H 17 33 0.27 C 1- O 2, ( C 1- H 17), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 17 34 0.26 ( C 5- C 6), C 5- C 13, ( C 13- H 15), C 6 35 0.26 C 6- C 7, ( C 6- H 12), ( C 7- C 8), H 12 36 0.25 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- H 15), C 6 37 0.25 C 4- C 5, ( C 4- H 16), ( C 5- C 6), H 16 38 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 12), ( C 7- C 8), ( C 7- C 8), H 12 39 0.24 ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 40 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 16), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 41 0.23 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 42 0.22 ( C 6- C 7), ( C 7- H 11), C 7, H 11 43 0.21 ( C 3- C 4), C 3- C 8, ( C 8- O 9), O 9 44 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 7- C 8), ( C 7- H 11), C 7, H 11 45 0.21 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- O 9), O 9 46 0.20 C 7- C 8, ( C 7- H 11), ( C 8- O 9), O 9 47 0.19 ( C 4- C 5), C 5- C 6, ( C 6- H 12), H 12 48 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), ( C 8- O 9), O 9 49 0.19 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 12), ( C 7- C 8), H 12 50 0.16 O 2- H 10, ( O 9- H 10), ( O 2), O 9 51 0.16 ( C 4- C 5), C 5- C 13, ( C 13- O 14), O 14 52 0.16 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 53 0.16 O 2- H 10, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 9- H 10), ( O 2), O 9 54 0.15 O 2- O 9, ( O 9- H 10), ( O 2), H 10 55 0.15 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 56 0.15 ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 57 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- O 9), O 9 58 0.15 O 2- O 9, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 9- H 10), ( O 2), H 10 59 0.15 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3 60 0.14 C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 8 61 0.14 C 3- C 4, ( C 3- C 8), ( C 4- H 16), H 16 62 0.14 ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 5 63 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 12), ( C 7- C 8), ( C 7- C 8), C 8 64 0.14 C 1- O 2, ( C 1- H 17), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3 65 0.14 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 66 0.14 C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 67 0.14 ( C 3- C 8), C 7- C 8, ( C 7- H 11), C 3 68 0.14 C 5- C 6, ( C 5- C 13), ( C 6- C 7), C 7 69 0.13 ( C 3- C 4), C 4- C 5, ( C 5- C 13), C 3 70 0.13 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 3 71 0.13 ( C 3- C 4), ( C 4- C 5), C 4, C 5 72 0.13 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 73 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), C 5 74 0.13 ( C 5- C 6), ( C 6- C 7), C 6, C 7 75 0.13 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 76 0.13 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 3 77 0.13 ( C 3- C 4), ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, C 5 78 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 13), ( C 7- C 8), C 7 79 0.13 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), O 2 80 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 7- C 8), C 6, C 7 81 0.12 ( C 3- C 4), ( C 3- C 8), C 3, C 8 82 0.12 ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 8 83 0.12 ( C 4- C 5), ( C 4- H 16), C 4, H 16 84 0.12 ( C 3- C 4), C 3- C 8, ( C 8- O 9), C 4 85 0.11 ( C 5- C 6), C 6- C 7, ( C 7- H 11), H 11 86 0.11 ( C 3- C 4), C 3- C 8, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 16 87 0.11 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- O 9), C 4 88 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), H 11 89 0.10 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 90-135 2.50 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0062 1.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0190 1.9255 1.0462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 c 0.6109 --- 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4080 --- 0.4101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 3. C t 0.0000 1.0462 0.0640 1.4486 0.0000 0.0000 0.0000 1.3852 0.0000 c 0.0000 0.6361 --- 1.3855 0.0000 0.0000 0.0000 1.3259 0.0000 i 0.0000 0.4101 --- 0.0631 0.0000 0.0000 0.0000 0.0593 0.0000 4. C t 0.0000 0.0000 1.4486 0.0994 1.4050 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3855 --- 1.3622 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0631 --- 0.0428 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4050 0.1058 1.4263 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3622 --- 1.3250 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0428 --- 0.1013 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4263 0.0655 1.4659 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3250 --- 1.3908 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1013 --- 0.0751 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4659 0.0715 1.4199 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3908 --- 1.3299 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0751 --- 0.0900 0.0000 8. C t 0.0000 0.0000 1.3852 0.0000 0.0000 0.0000 1.4199 0.0378 1.0750 c 0.0000 0.0000 1.3259 0.0000 0.0000 0.0000 1.3299 --- 0.6650 i 0.0000 0.0000 0.0593 0.0000 0.0000 0.0000 0.0900 --- 0.4100 9. O t 0.0000 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 1.0750 1.9319 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6650 --- i 0.0000 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.4100 --- 10. H t 0.0000 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9878 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4903 i 0.0000 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9825 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7603 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2223 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7525 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2297 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 1.0463 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9108 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1355 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2136 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9902 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7974 0.8073 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1943 0.1829 2. O t 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9792 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7656 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2136 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0463 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9108 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1355 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0028 1.9847 0.9580 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 1.2967 0.8256 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.6880 0.1324 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 1.9847 2.0064 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2967 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6880 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9580 0.0000 0.0369 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8256 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1324 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9902 c 0.8073 i 0.1829 2. O t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. O t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. C t 0.0000 c 0.0000 i 0.0000 14. O t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0098 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9911 3.0230 0.9681 2. O 2.0714 1.2470 0.8244 3. C 3.8801 3.3475 0.5325 4. C 3.8328 3.5133 0.3195 5. C 3.8776 3.5979 0.2797 6. C 3.8744 3.4682 0.4062 7. C 3.8683 3.4809 0.3874 8. C 3.8801 3.3208 0.5593 9. O 2.0659 1.1554 0.9105 10. H 0.9910 0.4904 0.5007 11. H 0.9825 0.7603 0.2223 12. H 0.9822 0.7525 0.2297 13. C 3.9890 3.0332 0.9558 14. O 1.9847 1.2967 0.6880 15. H 0.9580 0.8256 0.1324 16. H 0.9792 0.7656 0.2136 17. H 0.9917 0.7974 0.1943 18. H 0.9902 0.8073 0.1829 19. H 0.9902 0.8073 0.1829 $NRTSTR STR ! Wgt = 19.35% LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END STR ! Wgt = 19.08% LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END $END Maximum scratch memory used by NBO was 5394426 words Maximum scratch memory used by G09NBO was 659297 words Read Unf file /scratch/webmo-13362/152162/Gau-22431.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Vanillin NAtoms= 19 NBasis= 345 NBsUse= 345 ICharg= 0 Multip= 1 NE= 80 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -535.491054583 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C8H8O3\ZDANOVSKAIA\28-Aug -2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Vanillin\\0,1\C\O,1,1.423739221\C,2,1.370437879,1,118.1927 871\C,3,1.382825441,2,126.3262379,1,0.,0\C,4,1.403099524,3,120.003326, 2,180.,0\C,5,1.395762559,4,119.8977679,3,0.,0\C,6,1.385201821,5,120.21 36844,4,0.,0\C,3,1.407313412,4,119.7152514,5,0.,0\O,8,1.354761174,3,12 0.140994,4,180.,0\H,9,0.968372654,8,108.2173266,3,0.,0\H,7,1.082725588 ,6,121.5745909,5,180.,0\H,6,1.082344578,7,120.9748413,8,180.,0\C,5,1.4 71101029,6,121.0782543,7,180.,0\O,13,1.211777318,5,125.3446031,6,0.,0\ H,13,1.111587261,5,114.5017199,6,180.,0\H,4,1.083006146,5,119.0936182, 6,180.,0\H,1,1.0873828,2,106.00494,3,180.,0\H,1,1.093266124,2,110.9478 815,3,-61.15030328,0\H,1,1.093266124,2,110.9478815,3,61.15030328,0\\Ve rsion=EM64L-G09RevD.01\State=1-A'\HF=-535.4910546\RMSD=4.331e-09\Dipol e=-1.7204157,0.,-1.1202481\Quadrupole=-7.7984268,0.1416464,7.6567805,0 .,3.9223752,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 27 minutes 17.6 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 28 13:23:03 2017.