Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125029/Gau-21974.inp" -scrdir="/scratch/webmo-13362/125029/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21975. 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 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/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=-55/1,2,3; 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; -------------------------- 1. Biphenyl (0° Dihedral) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 13 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.38716 B2 1.38716 B3 1.38653 B4 1.39859 B5 1.38653 B6 1.08043 B7 1.49248 B8 1.39859 B9 1.38653 B10 1.38716 B11 1.38716 B12 1.38653 B13 1.08043 B14 1.08291 B15 1.08243 B16 1.08291 B17 1.08043 B18 1.08043 B19 1.08291 B20 1.08243 B21 1.08291 A1 118.92582 A2 120.45606 A3 121.55726 A4 120.45606 A5 117.91241 A6 121.47623 A7 121.47623 A8 121.55726 A9 120.45606 A10 118.92582 A11 120.45606 A12 117.91241 A13 120.12568 A14 120.53709 A15 119.41826 A16 120.53033 A17 120.53033 A18 119.41826 A19 120.53709 A20 120.12568 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 180. D17 180. D18 180. D19 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.387157 3 6 0 1.214105 0.000000 2.058093 4 6 0 2.407325 0.000000 1.351915 5 6 0 2.430249 0.000000 -0.046489 6 6 0 1.195214 0.000000 -0.702800 7 1 0 1.147264 0.000000 -1.782166 8 6 0 3.715722 0.000000 -0.804812 9 6 0 4.950758 0.000000 -0.148500 10 6 0 6.145971 0.000000 -0.851301 11 6 0 6.145971 0.000000 -2.238458 12 6 0 4.931867 0.000000 -2.909393 13 6 0 3.738646 0.000000 -2.203215 14 1 0 2.817127 0.000000 -2.767247 15 1 0 4.909191 0.000000 -3.992063 16 1 0 7.078265 0.000000 -2.788434 17 1 0 7.082606 0.000000 -0.307791 18 1 0 4.998707 0.000000 0.930865 19 1 0 3.328844 0.000000 1.915947 20 1 0 1.236781 0.000000 3.140762 21 1 0 -0.932294 0.000000 1.937133 22 1 0 -0.936635 0.000000 -0.543509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387157 0.000000 3 C 2.389518 1.387157 0.000000 4 C 2.760958 2.407583 1.386529 0.000000 5 C 2.430693 2.821604 2.430693 1.398591 0.000000 6 C 1.386529 2.407583 2.760958 2.385596 1.398591 7 H 2.119511 3.370582 3.840840 3.377901 2.158385 8 C 3.801883 4.314084 3.801883 2.522572 1.492480 9 C 4.952984 5.183459 4.339542 2.953014 2.522572 10 C 6.204649 6.540921 5.726070 4.339542 3.801883 11 C 6.540921 7.135688 6.540921 5.183459 4.314084 12 C 5.726070 6.540921 6.204649 4.952984 3.801883 13 C 4.339542 5.183459 4.952984 3.796230 2.522572 14 H 3.948906 5.019490 5.084642 4.139496 2.748127 15 H 6.327457 7.282593 7.089291 5.900629 4.659689 16 H 7.607707 8.218114 7.607707 6.241808 5.396510 17 H 7.089291 7.282593 6.327457 4.961136 4.659689 18 H 5.084642 5.019490 3.948906 2.625365 2.748127 19 H 3.840840 3.370582 2.119511 1.080430 2.158385 20 H 3.375502 2.145870 1.082907 2.137791 3.403371 21 H 2.149804 1.082426 2.149804 3.390507 3.904030 22 H 1.082907 2.145870 3.375502 3.843787 3.403371 6 7 8 9 10 6 C 0.000000 7 H 1.080430 0.000000 8 C 2.522572 2.748127 0.000000 9 C 3.796230 4.139496 1.398591 0.000000 10 C 4.952984 5.084642 2.430693 1.386529 0.000000 11 C 5.183459 5.019490 2.821604 2.407583 1.387157 12 C 4.339542 3.948906 2.430693 2.760958 2.389518 13 C 2.953014 2.625365 1.398591 2.385596 2.760958 14 H 2.625365 1.938770 2.158385 3.377901 3.840840 15 H 4.961136 4.362996 3.403371 3.843787 3.375502 16 H 6.241808 6.015759 3.904030 3.390507 2.149804 17 H 5.900629 6.115723 3.403371 2.137791 1.082907 18 H 4.139496 4.711067 2.158385 1.080430 2.119511 19 H 3.377901 4.293638 2.748127 2.625365 3.948906 20 H 3.843787 4.923742 4.659689 4.961136 6.327457 21 H 3.390507 4.261191 5.396510 6.241808 7.607707 22 H 2.137791 2.424232 4.659689 5.900629 7.089291 11 12 13 14 15 11 C 0.000000 12 C 1.387157 0.000000 13 C 2.407583 1.386529 0.000000 14 H 3.370582 2.119511 1.080430 0.000000 15 H 2.145870 1.082907 2.137791 2.424232 0.000000 16 H 1.082426 2.149804 3.390507 4.261191 2.480646 17 H 2.145870 3.375502 3.843787 4.923742 4.277568 18 H 3.370582 3.840840 3.377901 4.293638 4.923742 19 H 5.019490 5.084642 4.139496 4.711067 6.115723 20 H 7.282593 7.089291 5.900629 6.115723 8.022704 21 H 8.218114 7.607707 6.241808 6.015759 8.323359 22 H 7.282593 6.327457 4.961136 4.362996 6.787208 16 17 18 19 20 16 H 0.000000 17 H 2.480646 0.000000 18 H 4.261191 2.424232 0.000000 19 H 6.015759 4.362996 1.938770 0.000000 20 H 8.323359 6.787208 4.362996 2.424232 0.000000 21 H 9.300540 8.323359 6.015759 4.261191 2.480646 22 H 8.323359 8.022704 6.115723 4.923742 4.277568 21 22 21 H 0.000000 22 H 2.480646 0.000000 Stoichiometry C12H10 Framework group D2H[C2"(HCC.CCH),SG(C8H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.194759 2.863035 2 6 0 0.000000 0.000000 3.567844 3 6 0 0.000000 -1.194759 2.863035 4 6 0 0.000000 -1.192798 1.476507 5 6 0 0.000000 0.000000 0.746240 6 6 0 0.000000 1.192798 1.476507 7 1 0 0.000000 2.146819 0.969385 8 6 0 0.000000 0.000000 -0.746240 9 6 0 0.000000 -1.192798 -1.476507 10 6 0 0.000000 -1.194759 -2.863035 11 6 0 0.000000 0.000000 -3.567844 12 6 0 0.000000 1.194759 -2.863035 13 6 0 0.000000 1.192798 -1.476507 14 1 0 0.000000 2.146819 -0.969385 15 1 0 0.000000 2.138784 -3.393604 16 1 0 0.000000 0.000000 -4.650270 17 1 0 0.000000 -2.138784 -3.393604 18 1 0 0.000000 -2.146819 -0.969385 19 1 0 0.000000 -2.146819 0.969385 20 1 0 0.000000 -2.138784 3.393604 21 1 0 0.000000 0.000000 4.650270 22 1 0 0.000000 2.138784 3.393604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9073054 0.5548892 0.4659566 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 0.4563240000D+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 **** 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 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 **** 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 0.4563240000D+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 **** 10 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 **** 11 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 **** 12 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 **** 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 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 **** 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 **** 20 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 **** 21 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 **** 22 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 86 symmetry adapted cartesian basis functions of AG symmetry. There are 22 symmetry adapted cartesian basis functions of B1G symmetry. There are 31 symmetry adapted cartesian basis functions of B2G symmetry. There are 65 symmetry adapted cartesian basis functions of B3G symmetry. There are 22 symmetry adapted cartesian basis functions of AU symmetry. There are 86 symmetry adapted cartesian basis functions of B1U symmetry. There are 65 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 78 symmetry adapted basis functions of AG symmetry. There are 22 symmetry adapted basis functions of B1G symmetry. There are 31 symmetry adapted basis functions of B2G symmetry. There are 61 symmetry adapted basis functions of B3G symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 78 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0438136122 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 1.46D-06 NBF= 78 22 31 61 22 78 61 31 NBsUse= 380 1.00D-06 EigRej= 8.06D-07 NBFU= 78 22 31 59 22 76 61 31 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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 (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3U) (B1U) (B2U) (AG) (B2G) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (B3U) (B1G) (AU) (B2G) (AG) (B1U) (B3U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B3U) (B2G) (B1U) (AG) (B2G) (B1G) (B3G) (B1U) (B2U) (B3U) (AU) (AG) (B1U) (B2U) (B2U) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (AG) (B1G) (B3U) (B3G) (B3G) (B1U) (B2G) (B3U) (B1U) (AG) (AU) (B2U) (AG) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B2G) (B1U) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (AG) (B3G) (B2U) (B1U) (B3U) (AG) (B1U) (B2U) (AG) (B3G) (B2G) (B1G) (B2U) (B3G) (B3U) (AG) (B1U) (B1U) (B3U) (B2U) (B2G) (B3G) (AG) (AU) (B2U) (B1G) (B1U) (AG) (B2G) (B1G) (B3U) (B2U) (AG) (AU) (B3G) (B1U) (AG) (B2G) (AU) (B3U) (B1U) (B3G) (B2U) (AG) (B2G) (B1U) (B3U) (B1G) (AU) (B2U) (B1G) (B1U) (AG) (B3G) (AG) (B1U) (B3U) (B2G) (B2U) (B3G) (B1U) (AG) (AG) (AU) (B2U) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B1U) (B2G) (B2U) (B3G) (AG) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B3G) (B1G) (B3U) (B1U) (B2G) (AG) (B2U) (AG) (B2U) (B2G) (B1U) (B3U) (AG) (AG) (AU) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (B2G) (B3G) (B1U) (B2U) (AG) (B1U) (AG) (B3G) (B2U) (AG) (B1G) (B3G) (B1U) (B2U) (B2U) (B3U) (B3G) (B2G) (B1U) (AU) (AG) (B1G) (B1U) (AU) (B3U) (AG) (B2G) (B3G) (B1G) (AU) (B1U) (B2U) (B3U) (AG) (B1U) (B2G) (B3G) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (B3U) (B3G) (AG) (B2U) (B1G) (B1U) (B3G) (AG) (B1G) (B1U) (AG) (B3U) (B2U) (AU) (B2G) (B3G) (AU) (B2U) (B3G) (B2G) (B2U) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (B3U) (AG) (AU) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B1G) (B1G) (B2G) (AU) (AG) (B1U) (B3U) (B2U) (AU) (AG) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B1U) (B2G) (B1G) (AG) (B3U) (B1U) (B3G) (AU) (B3U) (B1G) (B2G) (B2U) (B2G) (AU) (B3U) (B3G) (B1U) (AG) (B2U) (B2G) (B1G) (B2U) (B1U) (B3G) (AU) (AG) (B1U) (B1U) (AG) (B2U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (AG) (B3G) The electronic state of the initial guess is 1-AG. 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(RM062X) = -463.227269174 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B3G) (B3U) (B2G) (B1U) (B2U) (AG) (B3G) (B3U) (B1G) (AU) (B2G) Virtual (B3U) (B1G) (AG) (B1U) (B2U) (AU) (AG) (B3G) (B2U) (B1U) (B2G) (B3U) (AG) (B2G) (AG) (B1G) (B3G) (B1U) (B3U) (AU) (B2U) (B1U) (B2U) (B3U) (AG) (B2G) (B1G) (B3U) (AG) (B3G) (B2U) (AG) (B3G) (B2G) (B1U) (B1U) (AU) (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B2G) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (AG) (B1U) (B3U) (B1U) (AG) (B2G) (B2U) (B1G) (B3G) (B2U) (B3U) (AG) (B2U) (B3U) (B3G) (B1U) (AU) (B1U) (B2G) (AG) (B2U) (B1G) (B2G) (B1U) (AG) (B3G) (B3U) (B1G) (AG) (B2U) (AU) (B2G) (B1U) (B3U) (B3G) (AG) (B3G) (AU) (B1U) (AG) (B2U) (B2G) (B1U) (B3U) (B1G) (AU) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B1G) (AG) (AG) (B1U) (B3G) (B2G) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (AG) (AU) (B3G) (B1U) (B1U) (B3G) (B2U) (B2G) (AG) (B1G) (AG) (B3U) (B3G) (AU) (B2U) (B3G) (B1U) (AG) (B1G) (B3U) (B2G) (B1U) (B2U) (AG) (B2G) (B3U) (AG) (B2U) (AU) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (B2G) (B1U) (B3G) (B2U) (AG) (B1U) (AG) (B1U) (B3G) (B1G) (B2U) (AG) (B3G) (B1U) (B2U) (B3U) (B2U) (B3G) (B2G) (AU) (B1U) (AG) (B1G) (AU) (B1U) (B3U) (AG) (B2G) (B1G) (B3G) (AU) (B1U) (B2U) (B3U) (AG) (B2G) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B2U) (AG) (B1U) (AG) (B2U) (B3G) (B3U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B3G) (B1G) (B3U) (AU) (B2G) (AU) (B2U) (B3G) (B2U) (B1U) (B1G) (B2G) (AG) (B3U) (AG) (AU) (B3G) (B2G) (B3U) (B2G) (B1U) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B1G) (B2G) (AG) (B2U) (AU) (B1U) (B3U) (AU) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (AG) (B2G) (B1U) (B3U) (B3G) (B1G) (AU) (B3U) (B1U) (B1G) (AG) (B2G) (B3G) (B2G) (AU) (B2U) (B3U) (B2G) (B3G) (B1G) (B2U) (AG) (B1U) (B2U) (AU) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (AG) (B2U) (B1U) (B3G) (B3G) (B1U) (AG) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B1U) (AG) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.55882 -10.55836 -10.54447 -10.54446 -10.54441 Alpha occ. eigenvalues -- -10.54439 -10.54374 -10.54373 -10.54355 -10.54354 Alpha occ. eigenvalues -- -10.54265 -10.54265 -0.98087 -0.95785 -0.88093 Alpha occ. eigenvalues -- -0.85373 -0.84302 -0.82033 -0.71470 -0.71070 Alpha occ. eigenvalues -- -0.67181 -0.66422 -0.61840 -0.57526 -0.55062 Alpha occ. eigenvalues -- -0.54006 -0.51040 -0.50048 -0.49942 -0.49387 Alpha occ. eigenvalues -- -0.47951 -0.46396 -0.43239 -0.42658 -0.42003 Alpha occ. eigenvalues -- -0.40117 -0.38944 -0.34655 -0.31458 -0.30804 Alpha occ. eigenvalues -- -0.27501 Alpha virt. eigenvalues -- -0.01796 0.00417 0.00908 0.01870 0.02110 Alpha virt. eigenvalues -- 0.03234 0.03314 0.03625 0.05330 0.05386 Alpha virt. eigenvalues -- 0.05485 0.06178 0.06625 0.07759 0.07968 Alpha virt. eigenvalues -- 0.08784 0.09451 0.09544 0.10306 0.11148 Alpha virt. eigenvalues -- 0.12484 0.12541 0.13829 0.13872 0.14301 Alpha virt. eigenvalues -- 0.14737 0.15564 0.16004 0.16162 0.16340 Alpha virt. eigenvalues -- 0.17801 0.17988 0.18040 0.18363 0.18813 Alpha virt. eigenvalues -- 0.19740 0.19749 0.20240 0.20905 0.21033 Alpha virt. eigenvalues -- 0.21702 0.21946 0.22309 0.22737 0.23469 Alpha virt. eigenvalues -- 0.23531 0.24231 0.24503 0.25779 0.26318 Alpha virt. eigenvalues -- 0.26900 0.27952 0.28403 0.28422 0.29279 Alpha virt. eigenvalues -- 0.29593 0.30932 0.30982 0.31708 0.33182 Alpha virt. eigenvalues -- 0.33860 0.34422 0.34598 0.35639 0.36764 Alpha virt. eigenvalues -- 0.37721 0.40609 0.42836 0.45092 0.45134 Alpha virt. eigenvalues -- 0.47595 0.50408 0.52304 0.53489 0.53555 Alpha virt. eigenvalues -- 0.54031 0.54212 0.55486 0.55984 0.56187 Alpha virt. eigenvalues -- 0.56475 0.56700 0.56998 0.57549 0.58286 Alpha virt. eigenvalues -- 0.58353 0.59347 0.60258 0.60322 0.61106 Alpha virt. eigenvalues -- 0.62716 0.64115 0.64300 0.64894 0.65229 Alpha virt. eigenvalues -- 0.66307 0.67696 0.67884 0.68086 0.69628 Alpha virt. eigenvalues -- 0.70350 0.70723 0.71718 0.72761 0.73141 Alpha virt. eigenvalues -- 0.73850 0.74167 0.74737 0.75219 0.77457 Alpha virt. eigenvalues -- 0.79924 0.80461 0.81210 0.81715 0.81806 Alpha virt. eigenvalues -- 0.83457 0.84150 0.84445 0.84553 0.85074 Alpha virt. eigenvalues -- 0.85228 0.85602 0.86284 0.87210 0.87859 Alpha virt. eigenvalues -- 0.88498 0.88515 0.89050 0.90109 0.91858 Alpha virt. eigenvalues -- 0.92066 0.93056 0.93547 0.94530 0.96599 Alpha virt. eigenvalues -- 0.99855 1.04584 1.07130 1.07987 1.09035 Alpha virt. eigenvalues -- 1.10040 1.13331 1.14788 1.15109 1.15828 Alpha virt. eigenvalues -- 1.18658 1.19176 1.20816 1.22731 1.23621 Alpha virt. eigenvalues -- 1.23630 1.24179 1.25843 1.27538 1.30962 Alpha virt. eigenvalues -- 1.32245 1.33401 1.34505 1.35587 1.35916 Alpha virt. eigenvalues -- 1.37263 1.37632 1.38527 1.38733 1.39373 Alpha virt. eigenvalues -- 1.41485 1.44292 1.44644 1.44674 1.49698 Alpha virt. eigenvalues -- 1.51528 1.51703 1.52224 1.54751 1.55455 Alpha virt. eigenvalues -- 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-0.693141 0.003330 -0.000662 0.016679 -0.017932 0.374490 10 C -0.211402 -0.001082 0.004551 -0.037516 0.356431 -0.056401 11 C -0.042344 -0.000402 -0.023415 0.376483 -0.023415 -0.000402 12 C 0.423414 -0.056401 0.356431 -0.037516 0.004551 -0.001082 13 C 6.043147 0.374490 -0.017932 0.016679 -0.000662 0.003330 14 H 0.374490 0.553257 -0.005206 -0.000324 0.000085 -0.000447 15 H -0.017932 -0.005206 0.543885 -0.004667 -0.000301 0.000085 16 H 0.016679 -0.000324 -0.004667 0.542099 -0.004667 -0.000324 17 H -0.000662 0.000085 -0.000301 -0.004667 0.543885 -0.005206 18 H 0.003330 -0.000447 0.000085 -0.000324 -0.005206 0.553257 19 H 0.004101 0.000062 0.000000 -0.000001 0.000056 0.003250 20 H 0.000919 0.000000 0.000000 0.000000 0.000000 0.000056 21 H 0.000546 -0.000001 0.000000 0.000000 0.000000 -0.000001 22 H -0.000513 0.000056 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.001082 0.004551 -0.037516 0.356431 2 C -0.000402 -0.023415 0.376483 -0.023415 3 C -0.056401 0.356431 -0.037516 0.004551 4 C 0.374490 -0.017932 0.016679 -0.000662 5 C -0.006634 0.022146 0.004917 0.022146 6 C 0.003330 -0.000662 0.016679 -0.017932 7 H -0.000447 0.000085 -0.000324 -0.005206 8 C 0.029345 0.003434 0.002422 0.003434 9 C -0.014249 -0.000513 0.000546 0.000919 10 C -0.005918 -0.000681 0.000033 -0.000040 11 C -0.001854 0.000040 0.000014 0.000040 12 C 0.001146 -0.000040 0.000033 -0.000681 13 C 0.004101 0.000919 0.000546 -0.000513 14 H 0.000062 0.000000 -0.000001 0.000056 15 H 0.000000 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 17 H 0.000056 0.000000 0.000000 0.000000 18 H 0.003250 0.000056 -0.000001 0.000000 19 H 0.553257 -0.005206 -0.000324 0.000085 20 H -0.005206 0.543885 -0.004667 -0.000301 21 H -0.000324 -0.004667 0.542099 -0.004667 22 H 0.000085 -0.000301 -0.004667 0.543885 Mulliken charges: 1 1 C -0.319883 2 C -0.155480 3 C -0.319883 4 C -0.223347 5 C 0.626841 6 C -0.223347 7 H 0.123398 8 C 0.626841 9 C -0.223347 10 C -0.319883 11 C -0.155480 12 C -0.319883 13 C -0.223347 14 H 0.123398 15 H 0.121868 16 H 0.124566 17 H 0.121868 18 H 0.123398 19 H 0.123398 20 H 0.121868 21 H 0.124566 22 H 0.121868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.198014 2 C -0.030913 3 C -0.198014 4 C -0.099950 5 C 0.626841 6 C -0.099950 8 C 0.626841 9 C -0.099950 10 C -0.198014 11 C -0.030913 12 C -0.198014 13 C -0.099950 Electronic spatial extent (au): = 2316.1457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1064 YY= -61.5674 ZZ= -61.5232 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0407 YY= 5.4983 ZZ= 5.5424 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7426 YYYY= -532.4377 ZZZZ= -2321.4707 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.5166 XXZZ= -507.0925 YYZZ= -476.5693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010438136122D+02 E-N=-2.276211154756D+03 KE= 4.613871824822D+02 Symmetry AG KE= 1.472955106286D+02 Symmetry B1G KE= 2.152603886192D+00 Symmetry B2G KE= 4.244186648146D+00 Symmetry B3G KE= 7.886122158476D+01 Symmetry AU KE= 2.225947233976D+00 Symmetry B1U KE= 1.448666304589D+02 Symmetry B2U KE= 7.784515922006D+01 Symmetry B3U KE= 3.895922821490D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.558821 16.002224 2 (B1U)--O -10.558357 16.008626 3 (B1U)--O -10.544468 16.000366 4 (AG)--O -10.544459 16.001530 5 (B3G)--O -10.544411 15.998210 6 (B2U)--O -10.544393 16.000280 7 (B1U)--O -10.543736 16.005181 8 (AG)--O -10.543728 16.005989 9 (B3G)--O -10.543547 16.009486 10 (B2U)--O -10.543541 16.009863 11 (B1U)--O -10.542648 16.010059 12 (AG)--O -10.542647 16.010200 13 (AG)--O -0.980866 1.441360 14 (B1U)--O -0.957847 1.464516 15 (AG)--O -0.880929 1.543812 16 (B2U)--O -0.853732 1.531877 17 (B3G)--O -0.843018 1.593206 18 (B1U)--O -0.820332 1.636136 19 (AG)--O -0.714701 1.503571 20 (B2U)--O -0.710701 1.373639 21 (B3G)--O -0.671810 1.519626 22 (B1U)--O -0.664223 1.441622 23 (AG)--O -0.618399 0.955877 24 (B1U)--O -0.575256 1.113568 25 (AG)--O -0.550620 1.321652 26 (B2U)--O -0.540063 1.426421 27 (B1U)--O -0.510400 1.323667 28 (B2U)--O -0.500484 1.210861 29 (B3G)--O -0.499421 1.522323 30 (AG)--O -0.493873 1.316486 31 (B3G)--O -0.479513 1.306307 32 (B3U)--O -0.463961 0.897321 33 (B2G)--O -0.432388 0.943644 34 (B1U)--O -0.426575 1.429574 35 (B2U)--O -0.420032 1.369639 36 (AG)--O -0.401173 1.545054 37 (B3G)--O -0.389437 1.481451 38 (B3U)--O -0.346548 1.050641 39 (B1G)--O -0.314579 1.076302 40 (AU)--O -0.308042 1.112974 41 (B2G)--O -0.275008 1.178450 42 (B3U)--V -0.017964 1.162725 43 (B1G)--V 0.004171 1.046126 44 (AG)--V 0.009082 0.201535 45 (B1U)--V 0.018702 0.194008 46 (B2U)--V 0.021099 0.187933 47 (AU)--V 0.032343 1.211559 48 (AG)--V 0.033137 0.193573 49 (B3G)--V 0.036252 0.184523 50 (B2U)--V 0.053297 0.203999 51 (B1U)--V 0.053860 0.202807 52 (B2G)--V 0.054846 1.068170 53 (B3U)--V 0.061780 0.237192 54 (AG)--V 0.066252 0.222355 55 (B2G)--V 0.077593 0.251961 56 (AG)--V 0.079679 0.243550 57 (B1G)--V 0.087839 0.244696 58 (B3G)--V 0.094509 0.227591 59 (B1U)--V 0.095438 0.249387 60 (B3U)--V 0.103062 0.315344 61 (AU)--V 0.111482 0.360203 62 (B2U)--V 0.124838 0.256992 63 (B1U)--V 0.125414 0.266959 64 (B2U)--V 0.138291 0.249627 65 (B3U)--V 0.138725 0.550404 66 (AG)--V 0.143010 0.325622 67 (B2G)--V 0.147368 0.565273 68 (B1G)--V 0.155645 0.489933 69 (B3U)--V 0.160043 0.309043 70 (AG)--V 0.161617 0.379050 71 (B3G)--V 0.163397 0.283798 72 (B2U)--V 0.178014 0.616447 73 (AG)--V 0.179881 0.703673 74 (B3G)--V 0.180400 0.282509 75 (B2G)--V 0.183632 0.368855 76 (B1U)--V 0.188135 0.769289 77 (B1U)--V 0.197399 0.415745 78 (AU)--V 0.197493 0.367865 79 (B2G)--V 0.202398 0.571038 80 (B2U)--V 0.209052 0.512347 81 (AG)--V 0.210332 0.415246 82 (B3U)--V 0.217020 1.303152 83 (B2U)--V 0.219462 0.396293 84 (B1U)--V 0.223093 0.522113 85 (AG)--V 0.227366 0.806870 86 (AG)--V 0.234694 0.673790 87 (B3G)--V 0.235306 0.768527 88 (B1U)--V 0.242310 0.672282 89 (B2U)--V 0.245030 1.005027 90 (B1U)--V 0.257792 0.641871 91 (AG)--V 0.263179 0.544276 92 (B2G)--V 0.269003 1.470894 93 (AG)--V 0.279518 0.798496 94 (B3G)--V 0.284027 0.447236 95 (B2U)--V 0.284224 0.599272 96 (B1U)--V 0.292791 1.452197 97 (B3G)--V 0.295934 0.466047 98 (B1U)--V 0.309315 1.221699 99 (B2U)--V 0.309824 0.995317 100 (AG)--V 0.317081 0.524288 101 (B3G)--V 0.331817 1.118871 102 (B2U)--V 0.338602 1.325727 103 (AG)--V 0.344216 1.198786 104 (B1U)--V 0.345981 0.663007 105 (B2U)--V 0.356393 1.046844 106 (B3G)--V 0.367635 1.312687 107 (AG)--V 0.377208 1.269061 108 (B1U)--V 0.406086 1.274169 109 (B3G)--V 0.428356 1.391451 110 (AG)--V 0.450922 1.068274 111 (B1U)--V 0.451342 1.917055 112 (B3U)--V 0.475948 0.950066 113 (B1U)--V 0.504075 1.895169 114 (AG)--V 0.523044 1.610399 115 (B2G)--V 0.534889 1.075027 116 (B2U)--V 0.535554 1.145534 117 (B1G)--V 0.540311 1.258613 118 (B3G)--V 0.542119 1.663404 119 (B2U)--V 0.554857 1.344957 120 (B3U)--V 0.559835 1.413219 121 (AG)--V 0.561875 1.611733 122 (B2U)--V 0.564752 1.512846 123 (B3U)--V 0.566998 1.270780 124 (B3G)--V 0.569978 1.625507 125 (B1U)--V 0.575492 1.677352 126 (AU)--V 0.582863 1.289265 127 (B1U)--V 0.583529 1.644258 128 (B2G)--V 0.593470 1.388346 129 (AG)--V 0.602581 1.554870 130 (B2U)--V 0.603217 1.589112 131 (B1G)--V 0.611060 1.416070 132 (B2G)--V 0.627162 1.430824 133 (B1U)--V 0.641146 1.590060 134 (AG)--V 0.642998 1.704195 135 (B3G)--V 0.648938 1.688107 136 (B3U)--V 0.652293 1.520927 137 (B1G)--V 0.663073 1.292983 138 (AG)--V 0.676957 1.704242 139 (B2U)--V 0.678843 1.807686 140 (AU)--V 0.680858 1.476042 141 (B2G)--V 0.696284 1.563563 142 (B1U)--V 0.703502 1.825029 143 (B3U)--V 0.707226 1.537126 144 (B3G)--V 0.717181 2.085664 145 (AG)--V 0.727614 1.724579 146 (B3G)--V 0.731405 1.711304 147 (AU)--V 0.738500 1.305183 148 (B1U)--V 0.741667 1.583426 149 (AG)--V 0.747367 1.894427 150 (B2U)--V 0.752187 1.870912 151 (B2G)--V 0.774565 1.574507 152 (B1U)--V 0.799244 1.978635 153 (B3U)--V 0.804607 1.461333 154 (B1G)--V 0.812096 1.395139 155 (AU)--V 0.817151 1.400523 156 (B2U)--V 0.818059 1.984697 157 (B3G)--V 0.834567 2.203016 158 (B1U)--V 0.841501 2.191056 159 (B2U)--V 0.844450 1.858150 160 (AG)--V 0.845534 1.815696 161 (B1U)--V 0.850736 1.908735 162 (B1G)--V 0.852277 1.492203 163 (AG)--V 0.856023 2.057053 164 (AG)--V 0.862838 1.700042 165 (B1U)--V 0.872099 1.891005 166 (B3G)--V 0.878591 2.003414 167 (B2G)--V 0.884977 1.558647 168 (B3U)--V 0.885154 1.519613 169 (AG)--V 0.890496 1.868839 170 (B2U)--V 0.901094 1.720755 171 (B2U)--V 0.918585 1.725466 172 (B1U)--V 0.920665 2.188960 173 (B3G)--V 0.930557 2.016778 174 (AG)--V 0.935466 2.405417 175 (AU)--V 0.945302 1.639654 176 (B3G)--V 0.965990 1.818371 177 (B1U)--V 0.998548 1.720311 178 (B1U)--V 1.045843 2.122125 179 (B3G)--V 1.071295 1.690287 180 (B2U)--V 1.079874 1.869108 181 (B2G)--V 1.090351 1.577345 182 (AG)--V 1.100401 1.741450 183 (B1G)--V 1.133313 1.621810 184 (AG)--V 1.147884 2.282743 185 (B3U)--V 1.151089 1.726468 186 (B3G)--V 1.158280 1.637353 187 (AU)--V 1.186575 1.743548 188 (B2U)--V 1.191765 1.973225 189 (B3G)--V 1.208163 2.002578 190 (B1U)--V 1.227311 1.854780 191 (AG)--V 1.236213 2.154063 192 (B1G)--V 1.236304 1.845388 193 (B3U)--V 1.241790 1.840809 194 (B2G)--V 1.258430 1.789395 195 (B1U)--V 1.275383 2.145818 196 (B2U)--V 1.309616 2.518765 197 (AG)--V 1.322454 2.378422 198 (B2G)--V 1.334008 1.974811 199 (B3U)--V 1.345053 2.009888 200 (AG)--V 1.355865 2.262159 201 (B2U)--V 1.359164 2.600779 202 (AU)--V 1.372634 2.046208 203 (B1U)--V 1.376323 2.635451 204 (B2U)--V 1.385273 2.103913 205 (B3G)--V 1.387330 2.262552 206 (AG)--V 1.393735 2.765588 207 (B1U)--V 1.414853 2.389518 208 (B3G)--V 1.442917 2.844797 209 (B2G)--V 1.446439 2.147366 210 (B1U)--V 1.446739 2.341413 211 (B3G)--V 1.496981 2.614982 212 (B2U)--V 1.515281 2.551674 213 (AG)--V 1.517033 2.411861 214 (B1U)--V 1.522242 2.605376 215 (AG)--V 1.547512 2.467131 216 (B1U)--V 1.554551 3.182725 217 (B3G)--V 1.578433 2.650303 218 (B1G)--V 1.591978 2.057873 219 (B2U)--V 1.606237 2.811670 220 (AG)--V 1.609369 2.608366 221 (B3G)--V 1.635262 2.599682 222 (B1U)--V 1.646219 2.716937 223 (B2U)--V 1.661328 2.582262 224 (B3U)--V 1.691937 2.313924 225 (B2U)--V 1.705687 3.198638 226 (B3G)--V 1.713208 2.820314 227 (B2G)--V 1.731473 2.449150 228 (AU)--V 1.752314 2.310970 229 (B1U)--V 1.758096 2.695701 230 (AG)--V 1.790630 3.159373 231 (B1G)--V 1.815534 2.582089 232 (AU)--V 1.829203 2.630737 233 (B1U)--V 1.836906 3.058903 234 (B3U)--V 1.901678 2.665717 235 (AG)--V 1.924171 3.343744 236 (B2G)--V 1.992258 2.669555 237 (B1G)--V 2.010802 2.673511 238 (B3G)--V 2.019881 2.830809 239 (AU)--V 2.050931 2.681180 240 (B1U)--V 2.063128 3.334425 241 (B2U)--V 2.112112 2.966855 242 (B3U)--V 2.169665 2.964071 243 (AG)--V 2.257217 4.140494 244 (B2G)--V 2.264199 3.060046 245 (B1U)--V 2.286290 4.260376 246 (B3G)--V 2.347742 3.682394 247 (AG)--V 2.356434 3.553386 248 (B1U)--V 2.383016 3.770311 249 (B2U)--V 2.391698 4.659591 250 (B3G)--V 2.413131 4.623296 251 (B2U)--V 2.429945 3.614931 252 (AG)--V 2.561448 3.990282 253 (B1U)--V 2.628958 3.902356 254 (AG)--V 2.650709 3.881516 255 (B2U)--V 2.677350 3.604797 256 (B3G)--V 2.682713 3.573848 257 (B3U)--V 2.700429 6.334378 258 (B1U)--V 2.714788 4.023788 259 (B3G)--V 2.717213 4.128205 260 (B2G)--V 2.724797 6.320755 261 (B2U)--V 2.748516 4.080505 262 (AG)--V 2.749367 4.081971 263 (B1U)--V 2.775636 4.151635 264 (B3G)--V 2.786802 4.095307 265 (AG)--V 2.790964 4.063224 266 (B1U)--V 2.798075 4.071189 267 (B2U)--V 2.800581 4.059051 268 (B3U)--V 2.826552 6.185968 269 (AG)--V 2.838988 4.813304 270 (B1G)--V 2.852196 6.159109 271 (B3G)--V 2.889787 4.215474 272 (B1G)--V 2.901556 6.349553 273 (B3U)--V 2.906133 6.314258 274 (AU)--V 2.910520 6.327528 275 (B2G)--V 2.913161 6.314844 276 (AU)--V 2.993657 5.947990 277 (B2U)--V 3.000532 5.231169 278 (B3G)--V 3.014187 5.296124 279 (B2U)--V 3.016411 4.836408 280 (B1U)--V 3.024518 4.804596 281 (B1G)--V 3.034853 4.678081 282 (B2G)--V 3.041577 6.185735 283 (AG)--V 3.090555 5.136946 284 (B3U)--V 3.118747 4.974613 285 (AG)--V 3.148837 5.199642 286 (AU)--V 3.171346 5.198803 287 (B3G)--V 3.173757 5.622128 288 (B2G)--V 3.177089 6.467404 289 (B3U)--V 3.196489 6.334194 290 (B2G)--V 3.201553 5.158079 291 (B1U)--V 3.205948 4.974735 292 (B2U)--V 3.225956 5.716795 293 (AG)--V 3.231678 4.861891 294 (B1U)--V 3.263178 4.999340 295 (B3G)--V 3.278709 5.080866 296 (B3U)--V 3.294501 4.984304 297 (B1G)--V 3.299525 4.985869 298 (B1G)--V 3.307761 4.915117 299 (B2G)--V 3.309564 4.920480 300 (AG)--V 3.310253 5.258786 301 (B2U)--V 3.314876 6.058032 302 (AU)--V 3.319140 4.909131 303 (B1U)--V 3.340321 5.382465 304 (B3U)--V 3.364601 5.095345 305 (AU)--V 3.379323 5.014465 306 (B2U)--V 3.409136 6.183406 307 (B3G)--V 3.429926 5.636017 308 (AG)--V 3.439163 6.257220 309 (B1U)--V 3.490829 5.139262 310 (AG)--V 3.496890 6.020901 311 (B2U)--V 3.498949 6.128768 312 (AG)--V 3.517660 6.670754 313 (B2G)--V 3.525217 5.281732 314 (B1U)--V 3.532027 6.560732 315 (B3U)--V 3.564801 5.308918 316 (B3G)--V 3.569824 6.913518 317 (B1G)--V 3.570083 5.318460 318 (AU)--V 3.592898 5.332152 319 (B3U)--V 3.601726 5.338439 320 (B1U)--V 3.603677 6.093998 321 (B1G)--V 3.605022 5.356851 322 (AG)--V 3.606391 6.494714 323 (B2G)--V 3.616054 5.334186 324 (B3G)--V 3.625993 6.692636 325 (B2G)--V 3.648286 5.354157 326 (AU)--V 3.661240 5.390280 327 (B2U)--V 3.667840 6.421694 328 (B3U)--V 3.691048 5.349140 329 (B2G)--V 3.735403 5.475798 330 (B3G)--V 3.737083 6.106210 331 (B1G)--V 3.751285 5.532249 332 (B2U)--V 3.768834 6.085370 333 (AG)--V 3.769923 6.339212 334 (B1U)--V 3.783929 6.995231 335 (B2U)--V 3.784027 6.357664 336 (AU)--V 3.808553 5.575648 337 (B1U)--V 3.816377 6.288667 338 (B3G)--V 3.820813 6.244698 339 (AG)--V 3.849333 6.033374 340 (B1U)--V 3.882792 6.226292 341 (B2U)--V 3.905588 6.231552 342 (AG)--V 3.906861 6.087890 343 (B1U)--V 3.918737 6.583567 344 (B3G)--V 3.931099 5.912397 345 (AG)--V 3.943707 6.212732 346 (AG)--V 3.950306 6.333933 347 (B2U)--V 3.958048 6.030823 348 (B1U)--V 3.972382 6.138812 349 (B3G)--V 3.990834 6.085834 350 (B3G)--V 4.022925 6.567384 351 (B1U)--V 4.037436 5.930522 352 (AG)--V 4.061250 6.283186 353 (B1U)--V 4.128136 6.251852 354 (B2U)--V 4.136675 6.096015 355 (B1U)--V 4.178098 6.228402 356 (B3G)--V 4.268584 6.422189 357 (AG)--V 4.412450 6.593278 358 (B2U)--V 4.545113 6.871444 359 (B3G)--V 4.549115 6.985238 360 (B1U)--V 4.608720 7.125204 361 (AG)--V 4.630644 7.115254 362 (B1U)--V 4.676541 7.352448 363 (AG)--V 4.781676 7.605713 364 (B2U)--V 4.829242 7.782113 365 (B3G)--V 4.849127 7.739259 366 (B1U)--V 5.197248 8.632555 367 (B2U)--V 5.304569 8.447947 368 (B3G)--V 5.320124 8.463908 369 (AG)--V 23.702560 60.296765 370 (B1U)--V 23.853584 60.347245 371 (B1U)--V 24.029924 60.358508 372 (B2U)--V 24.086049 60.403616 373 (B3G)--V 24.108556 60.418161 374 (AG)--V 24.109748 60.430924 375 (B2U)--V 24.136710 60.472545 376 (B1U)--V 24.179380 60.439270 377 (AG)--V 24.191582 60.441360 378 (B1U)--V 24.286964 60.519950 379 (AG)--V 24.310269 60.552965 380 (B3G)--V 24.381067 60.612576 Total kinetic energy from orbitals= 4.613871824822D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/125029/Gau-21975.EIn" output file "/scratch/webmo-13362/125029/Gau-21975.EOu" message file "/scratch/webmo-13362/125029/Gau-21975.EMs" fchk file "/scratch/webmo-13362/125029/Gau-21975.EFC" mat. el file "/scratch/webmo-13362/125029/Gau-21975.EUF" Writing Wrt12E file "/scratch/webmo-13362/125029/Gau-21975.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 73920 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: 1. Biphenyl (0° Dihedral) Interatomic linear dependence detected; s-type subshell on C 5 discarded Interatomic linear dependence detected; s-type subshell on C 8 discarded Interatomic linear dependence detected; p-type subshell on C 5 discarded Interatomic linear dependence detected; p-type subshell on C 8 discarded FIXDM: density matrix trace differs from integer value by -0.00131e; fixed NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.54388 2 C 1 s Val( 2s) 0.94698 -0.09519 3 C 1 s Ryd( 3s) 0.00090 1.35974 4 C 1 s Ryd( 4s) 0.00008 12.95610 5 C 1 s Ryd( 5s) 0.00001 6.99573 6 C 1 px Val( 2p) 0.99405 -0.11243 7 C 1 px Ryd( 3p) 0.00109 0.60504 8 C 1 px Ryd( 4p) 0.00046 0.30544 9 C 1 px Ryd( 5p) 0.00002 2.77573 10 C 1 py Val( 2p) 1.15132 -0.05150 11 C 1 py Ryd( 3p) 0.00568 1.13665 12 C 1 py Ryd( 4p) 0.00035 0.72257 13 C 1 py Ryd( 5p) 0.00007 3.69292 14 C 1 pz Val( 2p) 1.09184 -0.03085 15 C 1 pz Ryd( 3p) 0.00434 0.90121 16 C 1 pz Ryd( 4p) 0.00067 1.76463 17 C 1 pz Ryd( 5p) 0.00012 3.49975 18 C 1 dxy Ryd( 3d) 0.00038 1.30213 19 C 1 dxy Ryd( 4d) 0.00002 3.16358 20 C 1 dxz Ryd( 3d) 0.00061 1.30071 21 C 1 dxz Ryd( 4d) 0.00007 3.22294 22 C 1 dyz Ryd( 3d) 0.00081 2.31317 23 C 1 dyz Ryd( 4d) 0.00055 3.82955 24 C 1 dx2y2 Ryd( 3d) 0.00119 1.81783 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.60938 26 C 1 dz2 Ryd( 3d) 0.00110 2.30016 27 C 1 dz2 Ryd( 4d) 0.00033 3.74547 28 C 2 s Cor( 1s) 1.99999 -10.54290 29 C 2 s Val( 2s) 0.95034 -0.09690 30 C 2 s Ryd( 3s) 0.00101 1.15896 31 C 2 s Ryd( 4s) 0.00005 4.69744 32 C 2 s Ryd( 5s) 0.00001 20.36033 33 C 2 px Val( 2p) 0.99792 -0.11258 34 C 2 px Ryd( 3p) 0.00207 0.55856 35 C 2 px Ryd( 4p) 0.00074 0.30864 36 C 2 px Ryd( 5p) 0.00003 2.80549 37 C 2 py Val( 2p) 1.06576 -0.02368 38 C 2 py Ryd( 3p) 0.00381 0.72438 39 C 2 py Ryd( 4p) 0.00035 1.90682 40 C 2 py Ryd( 5p) 0.00013 3.44769 41 C 2 pz Val( 2p) 1.17865 -0.05934 42 C 2 pz Ryd( 3p) 0.00612 1.18598 43 C 2 pz Ryd( 4p) 0.00043 0.32783 44 C 2 pz Ryd( 5p) 0.00004 3.74025 45 C 2 dxy Ryd( 3d) 0.00027 1.40001 46 C 2 dxy Ryd( 4d) 0.00009 3.13409 47 C 2 dxz Ryd( 3d) 0.00043 1.44501 48 C 2 dxz Ryd( 4d) 0.00001 3.02494 49 C 2 dyz Ryd( 3d) 0.00091 2.26082 50 C 2 dyz Ryd( 4d) 0.00028 3.76559 51 C 2 dx2y2 Ryd( 3d) 0.00132 2.31764 52 C 2 dx2y2 Ryd( 4d) 0.00019 3.54739 53 C 2 dz2 Ryd( 3d) 0.00077 1.86715 54 C 2 dz2 Ryd( 4d) 0.00052 3.74533 55 C 3 s Cor( 1s) 1.99999 -10.54388 56 C 3 s Val( 2s) 0.94698 -0.09519 57 C 3 s Ryd( 3s) 0.00090 1.35974 58 C 3 s Ryd( 4s) 0.00008 12.95612 59 C 3 s Ryd( 5s) 0.00001 6.99573 60 C 3 px Val( 2p) 0.99405 -0.11243 61 C 3 px Ryd( 3p) 0.00109 0.60504 62 C 3 px Ryd( 4p) 0.00046 0.30544 63 C 3 px Ryd( 5p) 0.00002 2.77573 64 C 3 py Val( 2p) 1.15132 -0.05150 65 C 3 py Ryd( 3p) 0.00568 1.13665 66 C 3 py Ryd( 4p) 0.00035 0.72257 67 C 3 py Ryd( 5p) 0.00007 3.69292 68 C 3 pz Val( 2p) 1.09184 -0.03085 69 C 3 pz Ryd( 3p) 0.00434 0.90121 70 C 3 pz Ryd( 4p) 0.00067 1.76463 71 C 3 pz Ryd( 5p) 0.00012 3.49975 72 C 3 dxy Ryd( 3d) 0.00038 1.30213 73 C 3 dxy Ryd( 4d) 0.00002 3.16358 74 C 3 dxz Ryd( 3d) 0.00061 1.30071 75 C 3 dxz Ryd( 4d) 0.00007 3.22294 76 C 3 dyz Ryd( 3d) 0.00081 2.31317 77 C 3 dyz Ryd( 4d) 0.00055 3.82955 78 C 3 dx2y2 Ryd( 3d) 0.00119 1.81783 79 C 3 dx2y2 Ryd( 4d) 0.00011 3.60938 80 C 3 dz2 Ryd( 3d) 0.00110 2.30016 81 C 3 dz2 Ryd( 4d) 0.00033 3.74547 82 C 4 s Cor( 1s) 1.99999 -10.54396 83 C 4 s Val( 2s) 0.94002 -0.08099 84 C 4 s Ryd( 3s) 0.00360 1.39399 85 C 4 s Ryd( 4s) 0.00016 16.46783 86 C 4 s Ryd( 5s) 0.00001 3.85953 87 C 4 px Val( 2p) 1.00450 -0.11509 88 C 4 px Ryd( 3p) 0.00481 0.41661 89 C 4 px Ryd( 4p) 0.00260 0.58338 90 C 4 px Ryd( 5p) 0.00003 2.78670 91 C 4 py Val( 2p) 1.15338 -0.05296 92 C 4 py Ryd( 3p) 0.00485 0.92456 93 C 4 py Ryd( 4p) 0.00122 0.68937 94 C 4 py Ryd( 5p) 0.00003 3.57299 95 C 4 pz Val( 2p) 1.10422 -0.03723 96 C 4 pz Ryd( 3p) 0.01227 0.74409 97 C 4 pz Ryd( 4p) 0.00101 1.28488 98 C 4 pz Ryd( 5p) 0.00017 3.58542 99 C 4 dxy Ryd( 3d) 0.00030 1.36166 100 C 4 dxy Ryd( 4d) 0.00004 3.15537 101 C 4 dxz Ryd( 3d) 0.00035 1.32794 102 C 4 dxz Ryd( 4d) 0.00008 3.19639 103 C 4 dyz Ryd( 3d) 0.00092 2.35763 104 C 4 dyz Ryd( 4d) 0.00058 3.85850 105 C 4 dx2y2 Ryd( 3d) 0.00162 1.85837 106 C 4 dx2y2 Ryd( 4d) 0.00010 3.60714 107 C 4 dz2 Ryd( 3d) 0.00113 2.40534 108 C 4 dz2 Ryd( 4d) 0.00025 3.75991 109 C 5 s Cor( 1s) 1.99999 -10.55852 110 C 5 s Val( 2s) 0.86304 -0.06064 111 C 5 s Ryd( 3s) 0.00080 1.90226 112 C 5 s Ryd( 4s) 0.00000 18.58141 113 C 5 px Val( 2p) 0.97751 -0.10590 114 C 5 px Ryd( 4p) 0.00010 0.85250 115 C 5 px Ryd( 3p) 0.00026 2.69548 116 C 5 py Val( 2p) 1.05720 -0.01905 117 C 5 py Ryd( 3p) 0.00205 1.63603 118 C 5 py Ryd( 4p) 0.00018 3.11387 119 C 5 pz Val( 2p) 1.04199 -0.03442 120 C 5 pz Ryd( 3p) 0.00274 1.24536 121 C 5 pz Ryd( 4p) 0.00015 3.65407 122 C 5 dxy Ryd( 4d) 0.00021 1.21580 123 C 5 dxy Ryd( 3d) 0.00023 3.46837 124 C 5 dxz Ryd( 3d) 0.00057 1.21957 125 C 5 dxz Ryd( 4d) 0.00017 3.51306 126 C 5 dyz Ryd( 3d) 0.00184 3.04630 127 C 5 dyz Ryd( 4d) 0.00049 3.79412 128 C 5 dx2y2 Ryd( 3d) 0.00272 2.31050 129 C 5 dx2y2 Ryd( 4d) 0.00031 3.67251 130 C 5 dz2 Ryd( 3d) 0.00225 2.56941 131 C 5 dz2 Ryd( 4d) 0.00040 3.63043 132 C 6 s Cor( 1s) 1.99999 -10.54396 133 C 6 s Val( 2s) 0.94002 -0.08099 134 C 6 s Ryd( 3s) 0.00360 1.39399 135 C 6 s Ryd( 4s) 0.00016 16.46783 136 C 6 s Ryd( 5s) 0.00001 3.85952 137 C 6 px Val( 2p) 1.00450 -0.11509 138 C 6 px Ryd( 3p) 0.00481 0.41661 139 C 6 px Ryd( 4p) 0.00260 0.58338 140 C 6 px Ryd( 5p) 0.00003 2.78670 141 C 6 py Val( 2p) 1.15338 -0.05296 142 C 6 py Ryd( 3p) 0.00485 0.92456 143 C 6 py Ryd( 4p) 0.00122 0.68937 144 C 6 py Ryd( 5p) 0.00003 3.57299 145 C 6 pz Val( 2p) 1.10422 -0.03723 146 C 6 pz Ryd( 3p) 0.01227 0.74409 147 C 6 pz Ryd( 4p) 0.00101 1.28488 148 C 6 pz Ryd( 5p) 0.00017 3.58542 149 C 6 dxy Ryd( 3d) 0.00030 1.36166 150 C 6 dxy Ryd( 4d) 0.00004 3.15537 151 C 6 dxz Ryd( 3d) 0.00035 1.32794 152 C 6 dxz Ryd( 4d) 0.00008 3.19639 153 C 6 dyz Ryd( 3d) 0.00092 2.35763 154 C 6 dyz Ryd( 4d) 0.00058 3.85850 155 C 6 dx2y2 Ryd( 3d) 0.00162 1.85837 156 C 6 dx2y2 Ryd( 4d) 0.00010 3.60714 157 C 6 dz2 Ryd( 3d) 0.00113 2.40534 158 C 6 dz2 Ryd( 4d) 0.00025 3.75991 159 H 7 s Val( 1s) 0.79066 0.07660 160 H 7 s Ryd( 2s) 0.00169 0.77408 161 H 7 s Ryd( 3s) 0.00014 2.40167 162 H 7 px Ryd( 2p) 0.00018 1.85130 163 H 7 py Ryd( 2p) 0.00060 2.55532 164 H 7 pz Ryd( 2p) 0.00019 2.36431 165 C 8 s Cor( 1s) 1.99999 -10.55852 166 C 8 s Val( 2s) 0.86304 -0.06064 167 C 8 s Ryd( 3s) 0.00080 1.90226 168 C 8 s Ryd( 4s) 0.00000 18.58141 169 C 8 px Val( 2p) 0.97751 -0.10590 170 C 8 px Ryd( 4p) 0.00010 0.85250 171 C 8 px Ryd( 3p) 0.00026 2.69548 172 C 8 py Val( 2p) 1.05720 -0.01905 173 C 8 py Ryd( 3p) 0.00205 1.63603 174 C 8 py Ryd( 4p) 0.00018 3.11387 175 C 8 pz Val( 2p) 1.04199 -0.03442 176 C 8 pz Ryd( 3p) 0.00274 1.24536 177 C 8 pz Ryd( 4p) 0.00015 3.65407 178 C 8 dxy Ryd( 4d) 0.00021 1.21580 179 C 8 dxy Ryd( 3d) 0.00023 3.46837 180 C 8 dxz Ryd( 3d) 0.00057 1.21957 181 C 8 dxz Ryd( 4d) 0.00017 3.51306 182 C 8 dyz Ryd( 3d) 0.00184 3.04630 183 C 8 dyz Ryd( 4d) 0.00049 3.79412 184 C 8 dx2y2 Ryd( 3d) 0.00272 2.31050 185 C 8 dx2y2 Ryd( 4d) 0.00031 3.67251 186 C 8 dz2 Ryd( 3d) 0.00225 2.56941 187 C 8 dz2 Ryd( 4d) 0.00040 3.63043 188 C 9 s Cor( 1s) 1.99999 -10.54396 189 C 9 s Val( 2s) 0.94002 -0.08099 190 C 9 s Ryd( 3s) 0.00360 1.39399 191 C 9 s Ryd( 4s) 0.00016 16.46783 192 C 9 s Ryd( 5s) 0.00001 3.85950 193 C 9 px Val( 2p) 1.00450 -0.11509 194 C 9 px Ryd( 3p) 0.00481 0.41661 195 C 9 px Ryd( 4p) 0.00260 0.58338 196 C 9 px Ryd( 5p) 0.00003 2.78670 197 C 9 py Val( 2p) 1.15338 -0.05296 198 C 9 py Ryd( 3p) 0.00485 0.92456 199 C 9 py Ryd( 4p) 0.00122 0.68937 200 C 9 py Ryd( 5p) 0.00003 3.57299 201 C 9 pz Val( 2p) 1.10422 -0.03723 202 C 9 pz Ryd( 3p) 0.01227 0.74409 203 C 9 pz Ryd( 4p) 0.00101 1.28488 204 C 9 pz Ryd( 5p) 0.00017 3.58542 205 C 9 dxy Ryd( 3d) 0.00030 1.36166 206 C 9 dxy Ryd( 4d) 0.00004 3.15537 207 C 9 dxz Ryd( 3d) 0.00035 1.32794 208 C 9 dxz Ryd( 4d) 0.00008 3.19639 209 C 9 dyz Ryd( 3d) 0.00092 2.35763 210 C 9 dyz Ryd( 4d) 0.00058 3.85850 211 C 9 dx2y2 Ryd( 3d) 0.00162 1.85837 212 C 9 dx2y2 Ryd( 4d) 0.00010 3.60714 213 C 9 dz2 Ryd( 3d) 0.00113 2.40534 214 C 9 dz2 Ryd( 4d) 0.00025 3.75991 215 C 10 s Cor( 1s) 1.99999 -10.54388 216 C 10 s Val( 2s) 0.94698 -0.09519 217 C 10 s Ryd( 3s) 0.00090 1.35974 218 C 10 s Ryd( 4s) 0.00008 12.95610 219 C 10 s Ryd( 5s) 0.00001 6.99572 220 C 10 px Val( 2p) 0.99405 -0.11243 221 C 10 px Ryd( 3p) 0.00109 0.60504 222 C 10 px Ryd( 4p) 0.00046 0.30544 223 C 10 px Ryd( 5p) 0.00002 2.77573 224 C 10 py Val( 2p) 1.15132 -0.05150 225 C 10 py Ryd( 3p) 0.00568 1.13665 226 C 10 py Ryd( 4p) 0.00035 0.72257 227 C 10 py Ryd( 5p) 0.00007 3.69292 228 C 10 pz Val( 2p) 1.09184 -0.03085 229 C 10 pz Ryd( 3p) 0.00434 0.90121 230 C 10 pz Ryd( 4p) 0.00067 1.76463 231 C 10 pz Ryd( 5p) 0.00012 3.49975 232 C 10 dxy Ryd( 3d) 0.00038 1.30213 233 C 10 dxy Ryd( 4d) 0.00002 3.16358 234 C 10 dxz Ryd( 3d) 0.00061 1.30071 235 C 10 dxz Ryd( 4d) 0.00007 3.22294 236 C 10 dyz Ryd( 3d) 0.00081 2.31317 237 C 10 dyz Ryd( 4d) 0.00055 3.82955 238 C 10 dx2y2 Ryd( 3d) 0.00119 1.81783 239 C 10 dx2y2 Ryd( 4d) 0.00011 3.60938 240 C 10 dz2 Ryd( 3d) 0.00110 2.30016 241 C 10 dz2 Ryd( 4d) 0.00033 3.74547 242 C 11 s Cor( 1s) 1.99999 -10.54290 243 C 11 s Val( 2s) 0.95034 -0.09690 244 C 11 s Ryd( 3s) 0.00101 1.15896 245 C 11 s Ryd( 4s) 0.00005 4.69744 246 C 11 s Ryd( 5s) 0.00001 20.36033 247 C 11 px Val( 2p) 0.99792 -0.11258 248 C 11 px Ryd( 3p) 0.00207 0.55856 249 C 11 px Ryd( 4p) 0.00074 0.30864 250 C 11 px Ryd( 5p) 0.00003 2.80549 251 C 11 py Val( 2p) 1.06576 -0.02368 252 C 11 py Ryd( 3p) 0.00381 0.72438 253 C 11 py Ryd( 4p) 0.00035 1.90682 254 C 11 py Ryd( 5p) 0.00013 3.44769 255 C 11 pz Val( 2p) 1.17865 -0.05934 256 C 11 pz Ryd( 3p) 0.00612 1.18598 257 C 11 pz Ryd( 4p) 0.00043 0.32783 258 C 11 pz Ryd( 5p) 0.00004 3.74025 259 C 11 dxy Ryd( 3d) 0.00027 1.40001 260 C 11 dxy Ryd( 4d) 0.00009 3.13409 261 C 11 dxz Ryd( 3d) 0.00043 1.44501 262 C 11 dxz Ryd( 4d) 0.00001 3.02494 263 C 11 dyz Ryd( 3d) 0.00091 2.26082 264 C 11 dyz Ryd( 4d) 0.00028 3.76559 265 C 11 dx2y2 Ryd( 3d) 0.00132 2.31764 266 C 11 dx2y2 Ryd( 4d) 0.00019 3.54739 267 C 11 dz2 Ryd( 3d) 0.00077 1.86715 268 C 11 dz2 Ryd( 4d) 0.00052 3.74533 269 C 12 s Cor( 1s) 1.99999 -10.54388 270 C 12 s Val( 2s) 0.94698 -0.09519 271 C 12 s Ryd( 3s) 0.00090 1.35974 272 C 12 s Ryd( 4s) 0.00008 12.95610 273 C 12 s Ryd( 5s) 0.00001 6.99574 274 C 12 px Val( 2p) 0.99405 -0.11243 275 C 12 px Ryd( 3p) 0.00109 0.60504 276 C 12 px Ryd( 4p) 0.00046 0.30544 277 C 12 px Ryd( 5p) 0.00002 2.77573 278 C 12 py Val( 2p) 1.15132 -0.05150 279 C 12 py Ryd( 3p) 0.00568 1.13665 280 C 12 py Ryd( 4p) 0.00035 0.72257 281 C 12 py Ryd( 5p) 0.00007 3.69292 282 C 12 pz Val( 2p) 1.09184 -0.03085 283 C 12 pz Ryd( 3p) 0.00434 0.90121 284 C 12 pz Ryd( 4p) 0.00067 1.76463 285 C 12 pz Ryd( 5p) 0.00012 3.49975 286 C 12 dxy Ryd( 3d) 0.00038 1.30213 287 C 12 dxy Ryd( 4d) 0.00002 3.16358 288 C 12 dxz Ryd( 3d) 0.00061 1.30071 289 C 12 dxz Ryd( 4d) 0.00007 3.22294 290 C 12 dyz Ryd( 3d) 0.00081 2.31317 291 C 12 dyz Ryd( 4d) 0.00055 3.82955 292 C 12 dx2y2 Ryd( 3d) 0.00119 1.81783 293 C 12 dx2y2 Ryd( 4d) 0.00011 3.60938 294 C 12 dz2 Ryd( 3d) 0.00110 2.30016 295 C 12 dz2 Ryd( 4d) 0.00033 3.74547 296 C 13 s Cor( 1s) 1.99999 -10.54396 297 C 13 s Val( 2s) 0.94002 -0.08099 298 C 13 s Ryd( 3s) 0.00360 1.39399 299 C 13 s Ryd( 4s) 0.00016 16.46783 300 C 13 s Ryd( 5s) 0.00001 3.85953 301 C 13 px Val( 2p) 1.00450 -0.11509 302 C 13 px Ryd( 3p) 0.00481 0.41661 303 C 13 px Ryd( 4p) 0.00260 0.58338 304 C 13 px Ryd( 5p) 0.00003 2.78670 305 C 13 py Val( 2p) 1.15338 -0.05296 306 C 13 py Ryd( 3p) 0.00485 0.92456 307 C 13 py Ryd( 4p) 0.00122 0.68937 308 C 13 py Ryd( 5p) 0.00003 3.57299 309 C 13 pz Val( 2p) 1.10422 -0.03723 310 C 13 pz Ryd( 3p) 0.01227 0.74409 311 C 13 pz Ryd( 4p) 0.00101 1.28488 312 C 13 pz Ryd( 5p) 0.00017 3.58542 313 C 13 dxy Ryd( 3d) 0.00030 1.36166 314 C 13 dxy Ryd( 4d) 0.00004 3.15537 315 C 13 dxz Ryd( 3d) 0.00035 1.32794 316 C 13 dxz Ryd( 4d) 0.00008 3.19639 317 C 13 dyz Ryd( 3d) 0.00092 2.35763 318 C 13 dyz Ryd( 4d) 0.00058 3.85850 319 C 13 dx2y2 Ryd( 3d) 0.00162 1.85837 320 C 13 dx2y2 Ryd( 4d) 0.00010 3.60714 321 C 13 dz2 Ryd( 3d) 0.00113 2.40534 322 C 13 dz2 Ryd( 4d) 0.00025 3.75991 323 H 14 s Val( 1s) 0.79066 0.07660 324 H 14 s Ryd( 2s) 0.00169 0.77408 325 H 14 s Ryd( 3s) 0.00014 2.40167 326 H 14 px Ryd( 2p) 0.00018 1.85130 327 H 14 py Ryd( 2p) 0.00060 2.55532 328 H 14 pz Ryd( 2p) 0.00019 2.36431 329 H 15 s Val( 1s) 0.78621 0.07804 330 H 15 s Ryd( 2s) 0.00052 1.02519 331 H 15 s Ryd( 3s) 0.00008 2.32882 332 H 15 px Ryd( 2p) 0.00008 1.84709 333 H 15 py Ryd( 2p) 0.00054 2.52290 334 H 15 pz Ryd( 2p) 0.00018 2.37089 335 H 16 s Val( 1s) 0.78601 0.07825 336 H 16 s Ryd( 2s) 0.00073 0.80633 337 H 16 s Ryd( 3s) 0.00010 2.37041 338 H 16 px Ryd( 2p) 0.00007 1.83672 339 H 16 py Ryd( 2p) 0.00006 2.28420 340 H 16 pz Ryd( 2p) 0.00073 2.58352 341 H 17 s Val( 1s) 0.78621 0.07804 342 H 17 s Ryd( 2s) 0.00052 1.02519 343 H 17 s Ryd( 3s) 0.00008 2.32882 344 H 17 px Ryd( 2p) 0.00008 1.84709 345 H 17 py Ryd( 2p) 0.00054 2.52290 346 H 17 pz Ryd( 2p) 0.00018 2.37089 347 H 18 s Val( 1s) 0.79066 0.07660 348 H 18 s Ryd( 2s) 0.00169 0.77408 349 H 18 s Ryd( 3s) 0.00014 2.40167 350 H 18 px Ryd( 2p) 0.00018 1.85130 351 H 18 py Ryd( 2p) 0.00060 2.55532 352 H 18 pz Ryd( 2p) 0.00019 2.36431 353 H 19 s Val( 1s) 0.79066 0.07660 354 H 19 s Ryd( 2s) 0.00169 0.77408 355 H 19 s Ryd( 3s) 0.00014 2.40167 356 H 19 px Ryd( 2p) 0.00018 1.85130 357 H 19 py Ryd( 2p) 0.00060 2.55532 358 H 19 pz Ryd( 2p) 0.00019 2.36431 359 H 20 s Val( 1s) 0.78621 0.07804 360 H 20 s Ryd( 2s) 0.00052 1.02519 361 H 20 s Ryd( 3s) 0.00008 2.32882 362 H 20 px Ryd( 2p) 0.00008 1.84709 363 H 20 py Ryd( 2p) 0.00054 2.52290 364 H 20 pz Ryd( 2p) 0.00018 2.37089 365 H 21 s Val( 1s) 0.78601 0.07825 366 H 21 s Ryd( 2s) 0.00073 0.80633 367 H 21 s Ryd( 3s) 0.00010 2.37041 368 H 21 px Ryd( 2p) 0.00007 1.83672 369 H 21 py Ryd( 2p) 0.00006 2.28420 370 H 21 pz Ryd( 2p) 0.00073 2.58352 371 H 22 s Val( 1s) 0.78621 0.07804 372 H 22 s Ryd( 2s) 0.00052 1.02519 373 H 22 s Ryd( 3s) 0.00008 2.32882 374 H 22 px Ryd( 2p) 0.00008 1.84709 375 H 22 py Ryd( 2p) 0.00054 2.52290 376 H 22 pz Ryd( 2p) 0.00018 2.37089 Population inversion found on atom C 1 Population inversion found on atom C 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 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20314 1.99999 4.18418 0.01896 6.20314 C 2 -0.21221 1.99999 4.19266 0.01956 6.21221 C 3 -0.20314 1.99999 4.18418 0.01896 6.20314 C 4 -0.23823 1.99999 4.20211 0.03613 6.23823 C 5 0.04480 1.99999 3.93974 0.01547 5.95520 C 6 -0.23823 1.99999 4.20211 0.03613 6.23823 H 7 0.20654 0.00000 0.79066 0.00280 0.79346 C 8 0.04480 1.99999 3.93974 0.01547 5.95520 C 9 -0.23823 1.99999 4.20211 0.03613 6.23823 C 10 -0.20314 1.99999 4.18418 0.01896 6.20314 C 11 -0.21221 1.99999 4.19266 0.01956 6.21221 C 12 -0.20314 1.99999 4.18418 0.01896 6.20314 C 13 -0.23823 1.99999 4.20211 0.03613 6.23823 H 14 0.20654 0.00000 0.79066 0.00280 0.79346 H 15 0.21238 0.00000 0.78621 0.00141 0.78762 H 16 0.21231 0.00000 0.78601 0.00168 0.78769 H 17 0.21238 0.00000 0.78621 0.00141 0.78762 H 18 0.20654 0.00000 0.79066 0.00280 0.79346 H 19 0.20654 0.00000 0.79066 0.00280 0.79346 H 20 0.21238 0.00000 0.78621 0.00141 0.78762 H 21 0.21231 0.00000 0.78601 0.00168 0.78769 H 22 0.21238 0.00000 0.78621 0.00141 0.78762 ==================================================================== * Total * 0.00000 23.99992 57.68948 0.31060 82.00000 Natural Population --------------------------------------------------------- Core 23.99992 ( 99.9997% of 24) Valence 57.68948 ( 99.4646% of 58) Natural Minimal Basis 81.68940 ( 99.6212% of 82) Natural Rydberg Basis 0.31060 ( 0.3788% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.26)3p( 0.02) C 5 [core]2s( 0.86)2p( 3.08)3p( 0.01)3d( 0.01) C 6 [core]2s( 0.94)2p( 3.26)3p( 0.02) H 7 1s( 0.79) C 8 [core]2s( 0.86)2p( 3.08)3p( 0.01)3d( 0.01) C 9 [core]2s( 0.94)2p( 3.26)3p( 0.02) C 10 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 11 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 12 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 13 [core]2s( 0.94)2p( 3.26)3p( 0.02) H 14 1s( 0.79) H 15 1s( 0.79) H 16 1s( 0.79) H 17 1s( 0.79) H 18 1s( 0.79) H 19 1s( 0.79) H 20 1s( 0.79) H 21 1s( 0.79) H 22 1s( 0.79) 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 75.47449 6.52551 12 23 0 6 6 6 2 2 1.67 78.15076 3.84924 12 27 0 2 2 6 3 2 1.65 78.15076 3.84924 12 27 0 2 2 6 4 2 1.62 79.36935 2.63065 12 29 0 0 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99992 (100.000% of 24) Valence Lewis 55.36944 ( 95.465% of 58) ================== ============================= Total Lewis 79.36935 ( 96.792% of 82) ----------------------------------------------------- Valence non-Lewis 2.41836 ( 2.949% of 82) Rydberg non-Lewis 0.21229 ( 0.259% of 82) ================== ============================= Total non-Lewis 2.63065 ( 3.208% of 82) ------------------------------------------------------- (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. (1.99999) CR ( 1) C 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 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 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 8. (1.99999) CR ( 1) C 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 9. (1.99999) CR ( 1) C 10 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 11 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. (1.99999) CR ( 1) C 12 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. (1.99999) 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 13. (1.97837) BD ( 1) C 1- C 2 ( 50.04%) 0.7074* C 1 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5993 -0.0113 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6702 0.0057 -0.0102 -0.0039 0.4341 0.0437 -0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0083 -0.0283 -0.0007 0.0015 -0.0043 ( 49.96%) 0.7068* C 2 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 0.5985 -0.0115 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.7059 0.0358 0.0024 0.0018 -0.3742 0.0254 0.0130 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0069 -0.0245 -0.0005 0.0098 -0.0081 14. (1.97917) BD ( 1) C 1- C 6 ( 49.65%) 0.7046* C 1 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6008 -0.0103 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0209 0.0379 -0.0060 -0.0008 -0.7971 -0.0166 -0.0085 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0015 -0.0132 0.0066 0.0294 0.0085 ( 50.35%) 0.7096* C 6 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 0.6036 -0.0058 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0311 -0.0157 -0.0016 0.7955 -0.0019 0.0053 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0016 -0.0143 0.0074 0.0305 0.0060 15. (1.67403) BD ( 2) C 1- C 6 ( 49.64%) 0.7045* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0189 -0.0074 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0012 -0.0193 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.36%) 0.7097* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0144 0.0029 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0008 0.0139 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.98120) BD ( 1) C 1- H 22 ( 60.72%) 0.7792* C 1 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 0.5270 0.0187 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 -0.0124 -0.0005 -0.0007 0.4162 -0.0056 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0081 0.0084 -0.0143 -0.0025 0.0011 -0.0043 ( 39.28%) 0.6267* H 22 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 -0.0010 0.0000 -0.0224 -0.0111 17. (1.97837) BD ( 1) C 2- C 3 ( 49.96%) 0.7068* C 2 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 0.5985 -0.0115 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0358 -0.0024 -0.0018 -0.3742 0.0254 0.0130 0.0021 0.0000 0.0000 0.0000 0.0000 0.0199 -0.0069 -0.0245 -0.0005 0.0098 -0.0081 ( 50.04%) 0.7074* C 3 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5993 -0.0113 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6702 -0.0057 0.0102 0.0039 0.4341 0.0437 -0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 0.0142 0.0083 -0.0283 -0.0007 0.0015 -0.0043 18. (1.65723) BD ( 2) C 2- C 3 ( 50.16%) 0.7082* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0204 -0.0117 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0040 -0.0196 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.84%) 0.7060* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 -0.0141 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.0042 -0.0025 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.98158) BD ( 1) C 2- H 21 ( 60.74%) 0.7793* C 2 s( 28.16%)p 2.55( 71.80%)d 0.00( 0.04%) 0.0000 0.5303 0.0193 0.0009 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8473 -0.0110 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0050 0.0164 0.0075 ( 39.26%) 0.6266* H 21 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0001 -0.0011 0.0000 0.0000 -0.0254 20. (1.97917) BD ( 1) C 3- C 4 ( 49.65%) 0.7046* C 3 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6008 -0.0103 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0379 0.0060 0.0008 -0.7971 -0.0166 -0.0085 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0015 -0.0132 0.0066 0.0294 0.0085 ( 50.35%) 0.7096* C 4 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 0.6036 -0.0058 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0311 0.0157 0.0016 0.7955 -0.0019 0.0053 0.0079 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0016 -0.0143 0.0074 0.0305 0.0060 21. (1.98120) BD ( 1) C 3- H 20 ( 60.72%) 0.7792* C 3 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 0.5270 0.0187 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7404 0.0124 0.0005 0.0007 0.4162 -0.0056 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0084 -0.0143 -0.0025 0.0011 -0.0043 ( 39.28%) 0.6267* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 -0.0010 0.0000 0.0224 -0.0111 22. (1.96599) BD ( 1) C 4- C 5 ( 50.22%) 0.7087* C 4 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 0.5993 -0.0342 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6639 0.0015 -0.0035 -0.0015 -0.4424 0.0328 -0.0201 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0086 -0.0351 0.0027 0.0071 -0.0075 ( 49.78%) 0.7055* C 5 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 0.5845 -0.0013 0.0002 0.0000 0.0000 0.0000 -0.7068 0.0046 -0.0067 0.3965 0.0119 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0098 -0.0262 -0.0062 0.0136 -0.0061 23. (1.62526) BD ( 2) C 4- C 5 ( 51.01%) 0.7142* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0227 0.0344 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.0050 0.0004 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.99%) 0.6999* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0088 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0068 0.0204 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.98018) BD ( 1) C 4- H 19 ( 60.52%) 0.7779* C 4 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 0.5235 0.0339 0.0029 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.7447 -0.0124 0.0008 0.0011 -0.4116 -0.0169 0.0045 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0079 0.0075 -0.0156 -0.0018 0.0018 -0.0046 ( 39.48%) 0.6284* H 19 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0009 0.0000 0.0233 0.0111 25. (1.96599) BD ( 1) C 5- C 6 ( 49.78%) 0.7055* C 5 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 0.5845 -0.0013 0.0002 0.0000 0.0000 0.0000 0.7068 -0.0046 0.0067 0.3965 0.0119 0.0070 0.0000 0.0000 0.0000 0.0000 0.0161 0.0098 -0.0262 -0.0062 0.0136 -0.0061 ( 50.22%) 0.7087* C 6 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 0.5993 -0.0342 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6639 -0.0015 0.0035 0.0015 -0.4424 0.0328 -0.0201 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0189 0.0086 -0.0351 0.0027 0.0071 -0.0075 26. (1.95358) BD ( 1) C 5- C 8 ( 50.00%) 0.7071* C 5 s( 31.21%)p 2.20( 68.50%)d 0.01( 0.29%) 0.0000 0.5586 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8275 0.0175 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0346 0.0105 0.0389 0.0090 ( 50.00%) 0.7071* C 8 s( 31.21%)p 2.20( 68.50%)d 0.01( 0.29%) 0.0000 0.5586 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8275 -0.0175 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0346 0.0105 0.0389 0.0090 27. (1.98018) BD ( 1) C 6- H 7 ( 60.52%) 0.7779* C 6 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 0.5235 0.0339 0.0029 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7447 0.0124 -0.0008 -0.0011 -0.4116 -0.0169 0.0045 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0075 -0.0156 -0.0018 0.0018 -0.0046 ( 39.48%) 0.6284* H 7 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0009 0.0000 -0.0233 0.0111 28. (1.96599) BD ( 1) C 8- C 9 ( 49.78%) 0.7055* C 8 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 0.5845 -0.0013 0.0002 0.0000 0.0000 0.0000 -0.7068 0.0046 -0.0067 -0.3965 -0.0119 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0161 0.0098 -0.0262 -0.0062 0.0136 -0.0061 ( 50.22%) 0.7087* C 9 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 0.5993 -0.0342 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6639 0.0015 -0.0035 -0.0015 0.4424 -0.0328 0.0201 0.0008 0.0000 0.0000 0.0000 0.0000 0.0189 0.0086 -0.0351 0.0027 0.0071 -0.0075 29. (1.96599) BD ( 1) C 8- C 13 ( 49.78%) 0.7055* C 8 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 0.5845 -0.0013 0.0002 0.0000 0.0000 0.0000 0.7068 -0.0046 0.0067 -0.3965 -0.0119 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0098 -0.0262 -0.0062 0.0136 -0.0061 ( 50.22%) 0.7087* C 13 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 0.5993 -0.0342 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6639 -0.0015 0.0035 0.0015 0.4424 -0.0328 0.0201 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0086 -0.0351 0.0027 0.0071 -0.0075 30. (1.62526) BD ( 2) C 8- C 13 ( 48.99%) 0.6999* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0088 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0068 -0.0204 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 51.01%) 0.7142* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0227 0.0344 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0050 -0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.97917) BD ( 1) C 9- C 10 ( 50.35%) 0.7096* C 9 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 0.6036 -0.0058 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0311 0.0157 0.0016 -0.7955 0.0019 -0.0053 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0016 -0.0143 0.0074 0.0305 0.0060 ( 49.65%) 0.7046* C 10 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6008 -0.0103 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0379 0.0060 0.0008 0.7971 0.0166 0.0085 0.0038 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0015 -0.0132 0.0066 0.0294 0.0085 32. (1.67403) BD ( 2) C 9- C 10 ( 50.36%) 0.7097* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0144 0.0029 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0008 -0.0139 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.64%) 0.7045* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0189 -0.0074 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.0012 0.0193 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.98018) BD ( 1) C 9- H 18 ( 60.52%) 0.7779* C 9 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 0.5235 0.0339 0.0029 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.7447 -0.0124 0.0008 0.0011 0.4116 0.0169 -0.0045 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0075 -0.0156 -0.0018 0.0018 -0.0046 ( 39.48%) 0.6284* H 18 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0009 0.0000 0.0233 -0.0111 34. (1.97837) BD ( 1) C 10- C 11 ( 50.04%) 0.7074* C 10 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5993 -0.0113 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6702 -0.0057 0.0102 0.0039 -0.4341 -0.0437 0.0037 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0083 -0.0283 -0.0007 0.0015 -0.0043 ( 49.96%) 0.7068* C 11 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 0.5985 0.0115 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0358 -0.0024 -0.0018 0.3742 -0.0254 -0.0130 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0069 -0.0245 -0.0005 0.0098 -0.0081 35. (1.98120) BD ( 1) C 10- H 17 ( 60.72%) 0.7792* C 10 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 0.5270 0.0187 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7404 0.0124 0.0005 0.0007 -0.4162 0.0056 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0081 0.0084 -0.0143 -0.0025 0.0011 -0.0043 ( 39.28%) 0.6267* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 -0.0010 0.0000 0.0224 0.0111 36. (1.97837) BD ( 1) C 11- C 12 ( 49.96%) 0.7068* C 11 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 0.5985 0.0115 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.7059 0.0358 0.0024 0.0018 0.3742 -0.0254 -0.0130 0.0021 0.0000 0.0000 0.0000 0.0000 0.0199 -0.0069 -0.0245 -0.0005 0.0098 -0.0081 ( 50.04%) 0.7074* C 12 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5993 -0.0113 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6702 0.0057 -0.0102 -0.0039 -0.4341 -0.0437 0.0037 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0142 0.0083 -0.0283 -0.0007 0.0015 -0.0043 37. (1.65723) BD ( 2) C 11- C 12 ( 50.16%) 0.7082* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0204 -0.0117 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0040 0.0196 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.84%) 0.7060* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 -0.0141 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0042 0.0025 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.98158) BD ( 1) C 11- H 16 ( 60.74%) 0.7793* C 11 s( 28.16%)p 2.55( 71.80%)d 0.00( 0.04%) 0.0000 0.5303 -0.0193 0.0009 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8473 0.0110 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0050 0.0164 0.0075 ( 39.26%) 0.6266* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0001 -0.0011 0.0000 0.0000 0.0254 39. (1.97917) BD ( 1) C 12- C 13 ( 49.65%) 0.7046* C 12 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6008 -0.0103 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0209 0.0379 -0.0060 -0.0008 0.7971 0.0166 0.0085 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0015 -0.0132 0.0066 0.0294 0.0085 ( 50.35%) 0.7096* C 13 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 0.6036 -0.0058 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0311 -0.0157 -0.0016 -0.7955 0.0019 -0.0053 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0016 -0.0143 0.0074 0.0305 0.0060 40. (1.98120) BD ( 1) C 12- H 15 ( 60.72%) 0.7792* C 12 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 0.5270 0.0187 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 -0.0124 -0.0005 -0.0007 -0.4162 0.0056 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0084 -0.0143 -0.0025 0.0011 -0.0043 ( 39.28%) 0.6267* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 -0.0010 0.0000 -0.0224 0.0111 41. (1.98018) BD ( 1) C 13- H 14 ( 60.52%) 0.7779* C 13 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 0.5235 0.0339 0.0029 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7447 0.0124 -0.0008 -0.0011 0.4116 0.0169 -0.0045 0.0018 0.0000 0.0000 0.0000 0.0000 0.0079 0.0075 -0.0156 -0.0018 0.0018 -0.0046 ( 39.48%) 0.6284* H 14 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0009 0.0000 -0.0233 -0.0111 ---------------- non-Lewis ---------------------------------------------------- 42. (0.01622) BD*( 1) C 1- C 2 ( 49.96%) 0.7068* C 1 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5993 -0.0113 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6702 0.0057 -0.0102 -0.0039 0.4341 0.0437 -0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0083 -0.0283 -0.0007 0.0015 -0.0043 ( 50.04%) -0.7074* C 2 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 0.5985 -0.0115 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.7059 0.0358 0.0024 0.0018 -0.3742 0.0254 0.0130 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0069 -0.0245 -0.0005 0.0098 -0.0081 43. (0.01542) BD*( 1) C 1- C 6 ( 50.35%) 0.7096* C 1 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6008 -0.0103 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0209 0.0379 -0.0060 -0.0008 -0.7971 -0.0166 -0.0085 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0015 -0.0132 0.0066 0.0294 0.0085 ( 49.65%) -0.7046* C 6 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 0.6036 -0.0058 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0311 -0.0157 -0.0016 0.7955 -0.0019 0.0053 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0016 -0.0143 0.0074 0.0305 0.0060 44. (0.32549) BD*( 2) C 1- C 6 ( 50.36%) 0.7097* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0189 -0.0074 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0012 -0.0193 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.64%) -0.7045* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0144 0.0029 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0008 0.0139 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (0.01405) BD*( 1) C 1- H 22 ( 39.28%) 0.6267* C 1 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 -0.5270 -0.0187 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7404 0.0124 0.0005 0.0007 -0.4162 0.0056 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0084 0.0143 0.0025 -0.0011 0.0043 ( 60.72%) -0.7792* H 22 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0003 0.0010 0.0000 0.0224 0.0111 46. (0.01622) BD*( 1) C 2- C 3 ( 50.04%) 0.7074* C 2 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 -0.5985 0.0115 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7059 0.0358 0.0024 0.0018 0.3742 -0.0254 -0.0130 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0069 0.0245 0.0005 -0.0098 0.0081 ( 49.96%) -0.7068* C 3 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 -0.5993 0.0113 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6702 0.0057 -0.0102 -0.0039 -0.4341 -0.0437 0.0037 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0083 0.0283 0.0007 -0.0015 0.0043 47. (0.33671) BD*( 2) C 2- C 3 ( 49.84%) 0.7060* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0204 0.0117 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0040 0.0196 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.16%) -0.7082* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0181 0.0141 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0042 0.0025 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.01405) BD*( 1) C 2- H 21 ( 39.26%) 0.6266* C 2 s( 28.16%)p 2.55( 71.80%)d 0.00( 0.04%) 0.0000 -0.5303 -0.0193 -0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8473 0.0110 0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0050 -0.0164 -0.0075 ( 60.74%) -0.7793* H 21 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0011 0.0000 0.0000 0.0254 49. (0.01542) BD*( 1) C 3- C 4 ( 50.35%) 0.7096* C 3 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6008 -0.0103 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0379 0.0060 0.0008 -0.7971 -0.0166 -0.0085 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0015 -0.0132 0.0066 0.0294 0.0085 ( 49.65%) -0.7046* C 4 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 0.6036 -0.0058 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0311 0.0157 0.0016 0.7955 -0.0019 0.0053 0.0079 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0016 -0.0143 0.0074 0.0305 0.0060 50. (0.01405) BD*( 1) C 3- H 20 ( 39.28%) 0.6267* C 3 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 -0.5270 -0.0187 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 -0.0124 -0.0005 -0.0007 -0.4162 0.0056 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0081 0.0084 0.0143 0.0025 -0.0011 0.0043 ( 60.72%) -0.7792* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0003 0.0010 0.0000 -0.0224 0.0111 51. (0.02028) BD*( 1) C 4- C 5 ( 49.78%) 0.7055* C 4 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 0.5993 -0.0342 0.0016 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6639 0.0015 -0.0035 -0.0015 -0.4424 0.0328 -0.0201 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0086 -0.0351 0.0027 0.0071 -0.0075 ( 50.22%) -0.7087* C 5 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 0.5845 -0.0013 0.0002 0.0000 0.0000 0.0000 -0.7068 0.0046 -0.0067 0.3965 0.0119 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0098 -0.0262 -0.0062 0.0136 -0.0061 52. (0.35653) BD*( 2) C 4- C 5 ( 48.99%) 0.6999* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9990 0.0227 -0.0344 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0050 -0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 51.01%) -0.7142* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0088 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0068 -0.0204 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.01550) BD*( 1) C 4- H 19 ( 39.48%) 0.6284* C 4 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 -0.5235 -0.0339 -0.0029 0.0005 0.0000 0.0000 0.0000 0.0000 0.7447 0.0124 -0.0008 -0.0011 0.4116 0.0169 -0.0045 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0075 0.0156 0.0018 -0.0018 0.0046 ( 60.52%) -0.7779* H 19 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0009 0.0000 -0.0233 -0.0111 54. (0.02028) BD*( 1) C 5- C 6 ( 50.22%) 0.7087* C 5 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 -0.5845 0.0013 -0.0002 0.0000 0.0000 0.0000 -0.7068 0.0046 -0.0067 -0.3965 -0.0119 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0098 0.0262 0.0062 -0.0136 0.0061 ( 49.78%) -0.7055* C 6 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 -0.5993 0.0342 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 0.6639 0.0015 -0.0035 -0.0015 0.4424 -0.0328 0.0201 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0086 0.0351 -0.0027 -0.0071 0.0075 55. (0.02691) BD*( 1) C 5- C 8 ( 50.00%) 0.7071* C 5 s( 31.21%)p 2.20( 68.50%)d 0.01( 0.29%) 0.0000 0.5586 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8275 0.0175 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0346 0.0105 0.0389 0.0090 ( 50.00%) -0.7071* C 8 s( 31.21%)p 2.20( 68.50%)d 0.01( 0.29%) 0.0000 0.5586 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8275 -0.0175 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0346 0.0105 0.0389 0.0090 56. (0.01550) BD*( 1) C 6- H 7 ( 39.48%) 0.6284* C 6 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 -0.5235 -0.0339 -0.0029 0.0005 0.0000 0.0000 0.0000 0.0000 -0.7447 -0.0124 0.0008 0.0011 0.4116 0.0169 -0.0045 0.0018 0.0000 0.0000 0.0000 0.0000 0.0079 0.0075 0.0156 0.0018 -0.0018 0.0046 ( 60.52%) -0.7779* H 7 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0009 0.0000 0.0233 -0.0111 57. (0.02028) BD*( 1) C 8- C 9 ( 50.22%) 0.7087* C 8 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 -0.5845 0.0013 -0.0002 0.0000 0.0000 0.0000 0.7068 -0.0046 0.0067 0.3965 0.0119 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0098 0.0262 0.0062 -0.0136 0.0061 ( 49.78%) -0.7055* C 9 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 -0.5993 0.0342 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6639 -0.0015 0.0035 0.0015 -0.4424 0.0328 -0.0201 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0086 0.0351 -0.0027 -0.0071 0.0075 58. (0.02028) BD*( 1) C 8- C 13 ( 50.22%) 0.7087* C 8 s( 34.17%)p 1.92( 65.70%)d 0.00( 0.13%) 0.0000 -0.5845 0.0013 -0.0002 0.0000 0.0000 0.0000 -0.7068 0.0046 -0.0067 0.3965 0.0119 0.0070 0.0000 0.0000 0.0000 0.0000 0.0161 0.0098 0.0262 0.0062 -0.0136 0.0061 ( 49.78%) -0.7055* C 13 s( 36.03%)p 1.77( 63.79%)d 0.00( 0.18%) 0.0000 -0.5993 0.0342 -0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 0.6639 0.0015 -0.0035 -0.0015 -0.4424 0.0328 -0.0201 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0189 0.0086 0.0351 -0.0027 -0.0071 0.0075 59. (0.35653) BD*( 2) C 8- C 13 ( 51.01%) 0.7142* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0088 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0068 -0.0204 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.99%) -0.6999* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0227 0.0344 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0050 -0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (0.01542) BD*( 1) C 9- C 10 ( 49.65%) 0.7046* C 9 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 -0.6036 0.0058 0.0050 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0311 -0.0157 -0.0016 0.7955 -0.0019 0.0053 0.0079 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0016 0.0143 -0.0074 -0.0305 -0.0060 ( 50.35%) -0.7096* C 10 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 -0.6008 0.0103 0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0209 0.0379 -0.0060 -0.0008 -0.7971 -0.0166 -0.0085 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0015 0.0132 -0.0066 -0.0294 -0.0085 61. (0.32549) BD*( 2) C 9- C 10 ( 49.64%) 0.7045* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0144 -0.0029 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0008 0.0139 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.36%) -0.7097* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0189 0.0074 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0012 -0.0193 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (0.01550) BD*( 1) C 9- H 18 ( 39.48%) 0.6284* C 9 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 -0.5235 -0.0339 -0.0029 0.0005 0.0000 0.0000 0.0000 0.0000 0.7447 0.0124 -0.0008 -0.0011 -0.4116 -0.0169 0.0045 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0079 0.0075 0.0156 0.0018 -0.0018 0.0046 ( 60.52%) -0.7779* H 18 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0009 0.0000 -0.0233 0.0111 63. (0.01622) BD*( 1) C 10- C 11 ( 49.96%) 0.7068* C 10 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 0.5993 -0.0113 -0.0009 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6702 -0.0057 0.0102 0.0039 -0.4341 -0.0437 0.0037 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0083 -0.0283 -0.0007 0.0015 -0.0043 ( 50.04%) -0.7074* C 11 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 0.5985 0.0115 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0358 -0.0024 -0.0018 0.3742 -0.0254 -0.0130 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0069 -0.0245 -0.0005 0.0098 -0.0081 64. (0.01405) BD*( 1) C 10- H 17 ( 39.28%) 0.6267* C 10 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 -0.5270 -0.0187 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 -0.0124 -0.0005 -0.0007 0.4162 -0.0056 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0084 0.0143 0.0025 -0.0011 0.0043 ( 60.72%) -0.7792* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0003 0.0010 0.0000 -0.0224 -0.0111 65. (0.01622) BD*( 1) C 11- C 12 ( 50.04%) 0.7074* C 11 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.12%) 0.0000 -0.5985 -0.0115 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0358 -0.0024 -0.0018 -0.3742 0.0254 0.0130 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0069 0.0245 0.0005 -0.0098 0.0081 ( 49.96%) -0.7068* C 12 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.11%) 0.0000 -0.5993 0.0113 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.6702 -0.0057 0.0102 0.0039 0.4341 0.0437 -0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0083 0.0283 0.0007 -0.0015 0.0043 66. (0.33671) BD*( 2) C 11- C 12 ( 49.84%) 0.7060* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0204 0.0117 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0040 -0.0196 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.16%) -0.7082* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0181 0.0141 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 0.0042 -0.0025 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (0.01405) BD*( 1) C 11- H 16 ( 39.26%) 0.6266* C 11 s( 28.16%)p 2.55( 71.80%)d 0.00( 0.04%) 0.0000 -0.5303 0.0193 -0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8473 -0.0110 -0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0050 -0.0164 -0.0075 ( 60.74%) -0.7793* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0011 0.0000 0.0000 -0.0254 68. (0.01542) BD*( 1) C 12- C 13 ( 50.35%) 0.7096* C 12 s( 36.11%)p 1.77( 63.77%)d 0.00( 0.12%) 0.0000 0.6008 -0.0103 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0209 0.0379 -0.0060 -0.0008 0.7971 0.0166 0.0085 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0015 -0.0132 0.0066 0.0294 0.0085 ( 49.65%) -0.7046* C 13 s( 36.44%)p 1.74( 63.43%)d 0.00( 0.13%) 0.0000 0.6036 -0.0058 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 -0.0311 -0.0157 -0.0016 -0.7955 0.0019 -0.0053 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0016 -0.0143 0.0074 0.0305 0.0060 69. (0.01405) BD*( 1) C 12- H 15 ( 39.28%) 0.6267* C 12 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0000 -0.5270 -0.0187 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7404 0.0124 0.0005 0.0007 0.4162 -0.0056 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0081 0.0084 0.0143 0.0025 -0.0011 0.0043 ( 60.72%) -0.7792* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0003 0.0010 0.0000 0.0224 -0.0111 70. (0.01550) BD*( 1) C 13- H 14 ( 39.48%) 0.6284* C 13 s( 27.52%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0000 -0.5235 -0.0339 -0.0029 0.0005 0.0000 0.0000 0.0000 0.0000 -0.7447 -0.0124 0.0008 0.0011 -0.4116 -0.0169 0.0045 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0075 0.0156 0.0018 -0.0018 0.0046 ( 60.52%) -0.7779* H 14 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0009 0.0000 0.0233 0.0111 71. (0.00660) RY ( 1) C 1 s( 0.71%)p99.99( 87.01%)d17.34( 12.28%) 0.0000 -0.0198 0.0600 -0.0553 0.0061 0.0000 0.0000 0.0000 0.0000 0.0251 0.7877 -0.0541 -0.0347 0.0116 0.4918 -0.0010 -0.0523 0.0000 0.0000 0.0000 0.0000 0.1884 -0.2305 0.0275 0.0342 -0.1220 0.1319 72. (0.00129) RY ( 2) C 1 s( 4.93%)p19.03( 93.73%)d 0.27( 1.34%) 0.0000 0.0041 0.1607 -0.1511 -0.0241 0.0000 0.0000 0.0000 0.0000 -0.0220 0.3743 -0.2406 0.1240 0.0292 -0.6904 0.4552 -0.1972 0.0000 0.0000 0.0000 0.0000 0.0393 -0.0530 0.0213 -0.0534 -0.0014 -0.0758 73. (0.00123) RY ( 3) C 1 s( 0.00%)p 1.00( 63.13%)d 0.58( 36.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.6056 -0.5144 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0520 -0.0775 0.5999 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (0.00074) RY ( 4) C 1 s( 2.81%)p27.30( 76.60%)d 7.34( 20.60%) 0.0000 -0.0033 0.1200 0.1158 -0.0156 0.0000 0.0000 0.0000 0.0000 -0.0067 0.3792 0.3655 0.0804 0.0230 -0.3361 -0.6059 -0.0385 0.0000 0.0000 0.0000 0.0000 -0.4090 0.1785 0.0278 0.0229 0.0447 0.0595 75. (0.00059) RY ( 5) C 1 s( 0.00%)p 1.00( 28.48%)d 2.51( 71.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 0.5263 -0.0130 -0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5523 -0.1136 0.5478 0.3117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (0.00037) RY ( 6) C 1 s( 35.17%)p 0.38( 13.39%)d 1.46( 51.44%) 0.0000 0.0021 0.5878 0.0776 0.0123 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0144 -0.0965 -0.0410 -0.0118 0.2397 0.1510 0.2056 0.0000 0.0000 0.0000 0.0000 -0.3217 0.0197 0.3020 -0.2554 0.3723 -0.3398 77. (0.00023) RY ( 7) C 1 s( 10.65%)p 2.39( 25.48%)d 6.00( 63.87%) 0.0000 0.0079 0.3240 -0.0373 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.1229 -0.2052 0.2186 -0.0137 0.1927 0.1451 -0.3024 0.0000 0.0000 0.0000 0.0000 -0.2637 0.4264 0.0922 0.1934 -0.2580 0.5243 78. (0.00011) RY ( 8) C 1 s( 1.92%)p 5.64( 10.80%)d45.55( 87.28%) 0.0000 0.0323 0.0965 -0.0878 0.0330 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0519 0.1609 -0.2403 -0.0077 -0.0916 -0.1101 -0.0280 0.0000 0.0000 0.0000 0.0000 0.3229 0.1831 0.5759 -0.3649 -0.5146 -0.0734 79. (0.00006) RY ( 9) C 1 s( 27.45%)p 1.91( 52.53%)d 0.73( 20.02%) 80. (0.00002) RY (10) C 1 s( 33.49%)p 1.45( 48.66%)d 0.53( 17.85%) 81. (0.00002) RY (11) C 1 s( 0.00%)p 1.00( 33.41%)d 1.99( 66.59%) 82. (0.00001) RY (12) C 1 s( 10.24%)p 1.34( 13.75%)d 7.42( 76.00%) 83. (0.00001) RY (13) C 1 s( 26.91%)p 1.95( 52.58%)d 0.76( 20.51%) 84. (0.00000) RY (14) C 1 s( 54.27%)p 0.66( 35.99%)d 0.18( 9.74%) 85. (0.00000) RY (15) C 1 s( 21.21%)p 1.72( 36.40%)d 2.00( 42.39%) 86. (0.00000) RY (16) C 1 s( 12.77%)p 1.43( 18.28%)d 5.40( 68.95%) 87. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 13.13%)d 6.62( 86.87%) 88. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 77.06%)d 0.30( 22.94%) 89. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 20.00%)d 4.00( 80.00%) 90. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 64.84%)d 0.54( 35.16%) 91. (0.00000) RY (21) C 1 s( 4.98%)p 2.39( 11.92%)d16.67( 83.10%) 92. (0.00000) RY (22) C 1 s( 52.66%)p 0.44( 22.99%)d 0.46( 24.35%) 93. (0.00575) RY ( 1) C 2 s( 0.30%)p99.99( 90.16%)d32.16( 9.54%) 0.0000 -0.0240 0.0470 -0.0097 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 0.9411 0.1133 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1072 -0.1640 0.0809 -0.2247 94. (0.00201) RY ( 2) C 2 s( 0.00%)p 1.00( 95.72%)d 0.04( 4.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.8406 0.4917 -0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 -0.0166 -0.2027 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. (0.00154) RY ( 3) C 2 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0463 0.9473 -0.1989 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 -0.0657 0.0000 0.0000 0.0000 0.0000 96. (0.00069) RY ( 4) C 2 s( 42.47%)p 0.06( 2.72%)d 1.29( 54.81%) 0.0000 0.0054 0.6457 -0.0880 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1499 -0.0593 -0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2586 0.1312 -0.6182 0.2861 97. (0.00043) RY ( 5) C 2 s( 0.00%)p 1.00( 60.81%)d 0.64( 39.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.1164 0.7280 0.2540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2934 0.5530 0.0000 0.0000 0.0000 0.0000 98. (0.00042) RY ( 6) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0268 0.0196 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8696 0.4926 -0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (0.00012) RY ( 7) C 2 s( 0.00%)p 1.00( 53.81%)d 0.86( 46.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 -0.1707 -0.6371 0.3209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1056 0.6714 0.0000 0.0000 0.0000 0.0000 100. (0.00010) RY ( 8) C 2 s( 36.87%)p 0.61( 22.37%)d 1.11( 40.76%) 0.0000 0.0179 0.1179 0.5908 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0782 0.4629 -0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5295 -0.2053 -0.1785 0.2307 101. (0.00008) RY ( 9) C 2 s( 12.04%)p 3.95( 47.53%)d 3.36( 40.43%) 102. (0.00007) RY (10) C 2 s( 0.00%)p 1.00( 74.80%)d 0.34( 25.20%) 103. (0.00001) RY (11) C 2 s( 30.53%)p 0.78( 23.96%)d 1.49( 45.50%) 104. (0.00001) RY (12) C 2 s( 0.00%)p 1.00( 7.52%)d12.29( 92.48%) 105. (0.00000) RY (13) C 2 s( 42.56%)p 0.39( 16.52%)d 0.96( 40.92%) 106. (0.00000) RY (14) C 2 s( 0.00%)p 1.00( 78.51%)d 0.27( 21.49%) 107. (0.00000) RY (15) C 2 s( 10.94%)p 5.27( 57.62%)d 2.87( 31.44%) 108. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 109. (0.00000) RY (17) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 110. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 28.50%)d 2.51( 71.50%) 111. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 2.42%)d40.35( 97.58%) 112. (0.00000) RY (20) C 2 s( 30.07%)p 0.73( 22.06%)d 1.59( 47.87%) 113. (0.00000) RY (21) C 2 s( 32.03%)p 0.32( 10.14%)d 1.81( 57.83%) 114. (0.00000) RY (22) C 2 s( 62.36%)p 0.11( 6.94%)d 0.49( 30.70%) 115. (0.00660) RY ( 1) C 3 s( 0.71%)p99.99( 87.01%)d17.34( 12.28%) 0.0000 -0.0198 0.0600 -0.0553 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0251 -0.7877 0.0541 0.0347 0.0116 0.4918 -0.0010 -0.0523 0.0000 0.0000 0.0000 0.0000 -0.1884 0.2305 0.0275 0.0342 -0.1220 0.1319 116. (0.00129) RY ( 2) C 3 s( 4.93%)p19.03( 93.73%)d 0.27( 1.34%) 0.0000 0.0041 0.1607 -0.1511 -0.0241 0.0000 0.0000 0.0000 0.0000 0.0220 -0.3743 0.2406 -0.1240 0.0292 -0.6904 0.4552 -0.1972 0.0000 0.0000 0.0000 0.0000 -0.0393 0.0530 0.0213 -0.0534 -0.0014 -0.0758 117. (0.00113) RY ( 3) C 3 s( 0.00%)p 1.00( 68.52%)d 0.46( 31.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.6509 0.5111 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1033 -0.0665 -0.5471 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00074) RY ( 4) C 3 s( 2.81%)p27.30( 76.60%)d 7.34( 20.60%) 0.0000 -0.0033 0.1200 0.1158 -0.0156 0.0000 0.0000 0.0000 0.0000 0.0067 -0.3792 -0.3655 -0.0804 0.0230 -0.3361 -0.6059 -0.0385 0.0000 0.0000 0.0000 0.0000 0.4090 -0.1785 0.0278 0.0229 0.0447 0.0595 119. (0.00064) RY ( 5) C 3 s( 0.00%)p 1.00( 22.92%)d 3.36( 77.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.4672 -0.0596 -0.0854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5454 0.1211 0.6004 0.3134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00037) RY ( 6) C 3 s( 35.17%)p 0.38( 13.39%)d 1.46( 51.44%) 0.0000 0.0021 0.5878 0.0776 0.0123 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0144 0.0965 0.0410 -0.0118 0.2397 0.1510 0.2056 0.0000 0.0000 0.0000 0.0000 0.3217 -0.0197 0.3020 -0.2554 0.3723 -0.3398 121. (0.00023) RY ( 7) C 3 s( 10.65%)p 2.39( 25.48%)d 6.00( 63.87%) 0.0000 0.0079 0.3240 -0.0373 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0027 0.1229 0.2052 -0.2186 -0.0137 0.1927 0.1451 -0.3024 0.0000 0.0000 0.0000 0.0000 0.2637 -0.4264 0.0922 0.1934 -0.2580 0.5243 122. (0.00011) RY ( 8) C 3 s( 1.92%)p 5.64( 10.80%)d45.55( 87.28%) 0.0000 0.0323 0.0965 -0.0878 0.0330 0.0000 0.0000 0.0000 0.0000 0.0182 0.0519 -0.1609 0.2403 -0.0077 -0.0916 -0.1101 -0.0280 0.0000 0.0000 0.0000 0.0000 -0.3229 -0.1831 0.5759 -0.3649 -0.5146 -0.0734 123. (0.00006) RY ( 9) C 3 s( 27.45%)p 1.91( 52.53%)d 0.73( 20.02%) 124. (0.00002) RY (10) C 3 s( 33.49%)p 1.45( 48.66%)d 0.53( 17.85%) 125. (0.00002) RY (11) C 3 s( 0.00%)p 1.00( 33.58%)d 1.98( 66.42%) 126. (0.00001) RY (12) C 3 s( 10.24%)p 1.34( 13.75%)d 7.42( 76.00%) 127. (0.00001) RY (13) C 3 s( 26.91%)p 1.95( 52.58%)d 0.76( 20.51%) 128. (0.00000) RY (14) C 3 s( 54.27%)p 0.66( 35.99%)d 0.18( 9.74%) 129. (0.00000) RY (15) C 3 s( 0.00%)p 1.00( 13.13%)d 6.62( 86.87%) 130. (0.00000) RY (16) C 3 s( 21.21%)p 1.72( 36.40%)d 2.00( 42.39%) 131. (0.00000) RY (17) C 3 s( 12.77%)p 1.43( 18.28%)d 5.40( 68.95%) 132. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 71.88%)d 0.39( 28.12%) 133. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 25.18%)d 2.97( 74.82%) 134. (0.00000) RY (20) C 3 s( 4.98%)p 2.39( 11.92%)d16.67( 83.10%) 135. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 64.84%)d 0.54( 35.16%) 136. (0.00000) RY (22) C 3 s( 52.66%)p 0.44( 22.99%)d 0.46( 24.35%) 137. (0.01356) RY ( 1) C 4 s( 2.95%)p31.99( 94.52%)d 0.86( 2.53%) 0.0000 0.0150 0.1648 -0.0449 0.0123 0.0000 0.0000 0.0000 0.0000 0.0430 -0.3802 -0.0783 -0.0079 0.0058 -0.8877 0.0668 -0.0101 0.0000 0.0000 0.0000 0.0000 -0.0621 0.1150 -0.0230 -0.0362 -0.0033 -0.0798 138. (0.00845) RY ( 2) C 4 s( 0.00%)p 1.00( 96.24%)d 0.04( 3.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0399 0.8015 -0.5634 -0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1243 -0.0363 0.1300 0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 139. (0.00343) RY ( 3) C 4 s( 6.04%)p13.71( 82.78%)d 1.85( 11.18%) 0.0000 -0.0024 0.2332 -0.0743 -0.0219 0.0000 0.0000 0.0000 0.0000 0.0210 0.7277 0.4004 0.0290 -0.0315 -0.3360 0.1390 0.0583 0.0000 0.0000 0.0000 0.0000 0.1837 -0.2359 0.0379 -0.0291 -0.1368 0.0376 140. (0.00109) RY ( 4) C 4 s( 24.86%)p 2.77( 68.74%)d 0.26( 6.40%) 0.0000 0.0060 0.4376 0.2376 0.0243 0.0000 0.0000 0.0000 0.0000 0.0264 -0.3012 0.4888 -0.0643 -0.0011 0.2173 0.5523 0.0247 0.0000 0.0000 0.0000 0.0000 -0.1722 0.1030 0.1058 -0.0051 0.1034 0.0427 141. (0.00078) RY ( 5) C 4 s( 44.80%)p 0.65( 29.31%)d 0.58( 25.89%) 0.0000 0.0039 0.6677 -0.0453 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0151 0.2175 -0.2610 -0.0104 0.0076 0.0797 -0.4013 -0.0997 0.0000 0.0000 0.0000 0.0000 -0.4439 0.1790 0.1451 -0.0678 0.0633 0.0124 142. (0.00042) RY ( 6) C 4 s( 0.00%)p 1.00( 45.86%)d 1.18( 54.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 -0.4607 -0.4842 -0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1081 -0.1917 0.6818 0.1673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 143. (0.00024) RY ( 7) C 4 s( 0.62%)p99.99( 63.26%)d58.19( 36.12%) 0.0000 -0.0156 0.0645 0.0026 0.0424 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.1740 0.3765 0.1358 0.0065 0.0127 -0.3525 -0.5636 0.0000 0.0000 0.0000 0.0000 0.0686 -0.3739 -0.1719 -0.0620 0.2916 -0.3135 144. (0.00014) RY ( 8) C 4 s( 12.79%)p 1.33( 17.01%)d 5.49( 70.21%) 0.0000 0.0057 0.3441 0.0007 0.0972 0.0000 0.0000 0.0000 0.0000 0.0144 -0.1737 -0.2392 0.0472 0.0184 0.0889 0.0893 -0.2530 0.0000 0.0000 0.0000 0.0000 0.2283 -0.2927 -0.3585 0.2197 -0.5235 0.3369 145. (0.00009) RY ( 9) C 4 s( 0.00%)p 1.00( 22.58%)d 3.43( 77.42%) 146. (0.00005) RY (10) C 4 s( 10.56%)p 1.21( 12.81%)d 7.26( 76.63%) 147. (0.00004) RY (11) C 4 s( 4.85%)p 8.57( 41.55%)d11.06( 53.60%) 148. (0.00002) RY (12) C 4 s( 11.59%)p 4.11( 47.63%)d 3.52( 40.78%) 149. (0.00001) RY (13) C 4 s( 12.21%)p 1.84( 22.42%)d 5.35( 65.36%) 150. (0.00001) RY (14) C 4 s( 0.00%)p 1.00( 35.18%)d 1.84( 64.82%) 151. (0.00001) RY (15) C 4 s( 20.70%)p 2.49( 51.53%)d 1.34( 27.77%) 152. (0.00001) RY (16) C 4 s( 19.32%)p 1.89( 36.42%)d 2.29( 44.26%) 153. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 154. (0.00000) RY (18) C 4 s( 75.33%)p 0.03( 2.56%)d 0.29( 22.11%) 155. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 156. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 1.33%)d73.95( 98.67%) 157. (0.00000) RY (21) C 4 s( 9.70%)p 0.86( 8.33%)d 8.45( 81.97%) 158. (0.00000) RY (22) C 4 s( 43.69%)p 0.49( 21.45%)d 0.80( 34.85%) 159. (0.00270) RY ( 1) C 5 s( 15.47%)p 5.43( 84.00%)d 0.03( 0.53%) 0.0000 0.0222 0.3926 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.9164 -0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0133 0.0379 0.0584 160. (0.00229) RY ( 2) C 5 s( 0.00%)p 1.00( 75.59%)d 0.32( 24.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.8545 0.1605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4315 -0.2406 0.0000 0.0000 0.0000 0.0000 161. (0.00120) RY ( 3) C 5 s( 0.00%)p 1.00( 24.08%)d 3.15( 75.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.4868 -0.0588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8173 -0.3022 0.0000 0.0000 0.0000 0.0000 162. (0.00113) RY ( 4) C 5 s( 9.73%)p 0.19( 1.83%)d 9.09( 88.44%) 0.0000 0.0060 0.3118 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.1315 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5686 -0.3260 0.4982 -0.4546 163. (0.00051) RY ( 5) C 5 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0330 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6511 0.6963 -0.2500 -0.1638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (0.00044) RY ( 6) C 5 s( 61.77%)p 0.33( 20.12%)d 0.29( 18.10%) 0.0000 -0.0225 0.7851 -0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.3320 -0.3017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4151 0.0664 -0.0628 0.0200 165. (0.00041) RY ( 7) C 5 s( 0.00%)p 1.00( 1.97%)d49.76( 98.03%) 0.0000 0.0000 0.0000 0.0000 -0.0160 0.1173 -0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2076 0.2189 0.7714 0.5424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166. (0.00029) RY ( 8) C 5 s( 2.07%)p 0.43( 0.89%)d46.97( 97.04%) 0.0000 0.0529 0.1334 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0195 -0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4141 -0.2336 -0.8509 -0.1427 167. (0.00009) RY ( 9) C 5 s( 0.00%)p 1.00( 24.59%)d 3.07( 75.41%) 168. (0.00006) RY (10) C 5 s( 5.55%)p 0.43( 2.39%)d16.57( 92.05%) 169. (0.00004) RY (11) C 5 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 170. (0.00003) RY (12) C 5 s( 7.32%)p11.68( 85.42%)d 0.99( 7.27%) 171. (0.00002) RY (13) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 172. (0.00001) RY (14) C 5 s( 0.00%)p 1.00( 75.82%)d 0.32( 24.18%) 173. (0.00001) RY (15) C 5 s( 0.00%)p 1.00( 88.91%)d 0.12( 11.09%) 174. (0.00000) RY (16) C 5 s( 14.03%)p 0.36( 5.03%)d 5.77( 80.94%) 175. (0.00000) RY (17) C 5 s( 84.51%)p 0.00( 0.34%)d 0.18( 15.15%) 176. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 97.69%)d 0.02( 2.31%) 177. (0.01356) RY ( 1) C 6 s( 2.95%)p31.99( 94.52%)d 0.86( 2.53%) 0.0000 0.0150 0.1648 -0.0449 0.0123 0.0000 0.0000 0.0000 0.0000 -0.0430 0.3802 0.0783 0.0079 0.0058 -0.8877 0.0668 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0621 -0.1150 -0.0230 -0.0362 -0.0033 -0.0798 178. (0.00748) RY ( 2) C 6 s( 0.00%)p 1.00( 96.22%)d 0.04( 3.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.7996 -0.5672 -0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1235 0.0367 0.1314 0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 179. (0.00343) RY ( 3) C 6 s( 6.04%)p13.71( 82.78%)d 1.85( 11.18%) 0.0000 -0.0024 0.2332 -0.0743 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.7277 -0.4004 -0.0290 -0.0315 -0.3360 0.1390 0.0583 0.0000 0.0000 0.0000 0.0000 -0.1837 0.2359 0.0379 -0.0291 -0.1368 0.0376 180. (0.00109) RY ( 4) C 6 s( 24.86%)p 2.77( 68.74%)d 0.26( 6.40%) 0.0000 0.0060 0.4376 0.2376 0.0243 0.0000 0.0000 0.0000 0.0000 -0.0264 0.3012 -0.4888 0.0643 -0.0011 0.2173 0.5523 0.0247 0.0000 0.0000 0.0000 0.0000 0.1722 -0.1030 0.1058 -0.0051 0.1034 0.0427 181. (0.00078) RY ( 5) C 6 s( 44.80%)p 0.65( 29.31%)d 0.58( 25.89%) 0.0000 0.0039 0.6677 -0.0453 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.2175 0.2610 0.0104 0.0076 0.0797 -0.4013 -0.0997 0.0000 0.0000 0.0000 0.0000 0.4439 -0.1790 0.1451 -0.0678 0.0633 0.0124 182. (0.00045) RY ( 6) C 6 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.4602 -0.4708 -0.1093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0950 0.1969 0.6876 0.1842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (0.00024) RY ( 7) C 6 s( 0.62%)p99.99( 63.26%)d58.19( 36.12%) 0.0000 -0.0156 0.0645 0.0026 0.0424 0.0000 0.0000 0.0000 0.0000 0.0059 0.1740 -0.3765 -0.1358 0.0065 0.0127 -0.3525 -0.5636 0.0000 0.0000 0.0000 0.0000 -0.0686 0.3739 -0.1719 -0.0620 0.2916 -0.3135 184. (0.00014) RY ( 8) C 6 s( 12.79%)p 1.33( 17.01%)d 5.49( 70.21%) 0.0000 0.0057 0.3441 0.0007 0.0972 0.0000 0.0000 0.0000 0.0000 -0.0144 0.1737 0.2392 -0.0472 0.0184 0.0889 0.0893 -0.2530 0.0000 0.0000 0.0000 0.0000 -0.2283 0.2927 -0.3585 0.2197 -0.5235 0.3369 185. (0.00010) RY ( 9) C 6 s( 0.00%)p 1.00( 23.90%)d 3.18( 76.10%) 186. (0.00005) RY (10) C 6 s( 10.56%)p 1.21( 12.81%)d 7.26( 76.63%) 187. (0.00004) RY (11) C 6 s( 4.85%)p 8.57( 41.55%)d11.06( 53.60%) 188. (0.00002) RY (12) C 6 s( 11.59%)p 4.11( 47.63%)d 3.52( 40.78%) 189. (0.00001) RY (13) C 6 s( 12.21%)p 1.84( 22.42%)d 5.35( 65.36%) 190. (0.00001) RY (14) C 6 s( 0.00%)p 1.00( 35.19%)d 1.84( 64.81%) 191. (0.00001) RY (15) C 6 s( 20.70%)p 2.49( 51.53%)d 1.34( 27.77%) 192. (0.00001) RY (16) C 6 s( 19.32%)p 1.89( 36.42%)d 2.29( 44.26%) 193. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 194. (0.00000) RY (18) C 6 s( 75.34%)p 0.03( 2.56%)d 0.29( 22.11%) 195. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 98.04%)d 0.02( 1.96%) 196. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 1.32%)d74.88( 98.68%) 197. (0.00000) RY (21) C 6 s( 9.70%)p 0.86( 8.33%)d 8.45( 81.97%) 198. (0.00000) RY (22) C 6 s( 43.69%)p 0.49( 21.45%)d 0.80( 34.85%) 199. (0.00176) RY ( 1) H 7 s( 96.23%)p 0.04( 3.77%) 0.0045 0.9810 -0.0040 0.0000 0.1924 0.0254 200. (0.00018) RY ( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 201. (0.00016) RY ( 3) H 7 s( 85.06%)p 0.18( 14.94%) -0.0082 0.0795 0.9188 0.0000 -0.3865 0.0035 202. (0.00009) RY ( 4) H 7 s( 0.38%)p99.99( 99.62%) 203. (0.00006) RY ( 5) H 7 s( 18.40%)p 4.44( 81.60%) 204. (0.00270) RY ( 1) C 8 s( 15.47%)p 5.43( 84.00%)d 0.03( 0.53%) 0.0000 0.0222 0.3926 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.9164 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0133 0.0379 0.0584 205. (0.00229) RY ( 2) C 8 s( 0.00%)p 1.00( 75.59%)d 0.32( 24.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.8545 0.1605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4315 0.2406 0.0000 0.0000 0.0000 0.0000 206. (0.00120) RY ( 3) C 8 s( 0.00%)p 1.00( 24.08%)d 3.15( 75.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.4868 0.0588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8173 -0.3022 0.0000 0.0000 0.0000 0.0000 207. (0.00113) RY ( 4) C 8 s( 9.73%)p 0.19( 1.83%)d 9.09( 88.44%) 0.0000 0.0060 0.3118 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 -0.1315 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5686 -0.3260 0.4982 -0.4546 208. (0.00051) RY ( 5) C 8 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0330 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6511 0.6963 -0.2500 -0.1638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 209. (0.00044) RY ( 6) C 8 s( 61.77%)p 0.33( 20.12%)d 0.29( 18.10%) 0.0000 -0.0225 0.7851 -0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.3320 0.3017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4151 0.0664 -0.0628 0.0200 210. (0.00041) RY ( 7) C 8 s( 0.00%)p 1.00( 1.97%)d49.76( 98.03%) 0.0000 0.0000 0.0000 0.0000 0.0160 -0.1173 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2076 0.2189 0.7714 0.5424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 211. (0.00029) RY ( 8) C 8 s( 2.07%)p 0.43( 0.89%)d46.97( 97.04%) 0.0000 0.0529 0.1334 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 -0.0195 0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4141 -0.2336 -0.8509 -0.1427 212. (0.00009) RY ( 9) C 8 s( 0.00%)p 1.00( 24.59%)d 3.07( 75.41%) 213. (0.00006) RY (10) C 8 s( 5.55%)p 0.43( 2.39%)d16.57( 92.05%) 214. (0.00004) RY (11) C 8 s( 0.00%)p 1.00( 11.30%)d 7.85( 88.70%) 215. (0.00003) RY (12) C 8 s( 7.32%)p11.68( 85.42%)d 0.99( 7.27%) 216. (0.00002) RY (13) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 217. (0.00001) RY (14) C 8 s( 0.00%)p 1.00( 75.82%)d 0.32( 24.18%) 218. (0.00001) RY (15) C 8 s( 0.00%)p 1.00( 88.91%)d 0.12( 11.09%) 219. (0.00000) RY (16) C 8 s( 14.03%)p 0.36( 5.03%)d 5.77( 80.94%) 220. (0.00000) RY (17) C 8 s( 84.51%)p 0.00( 0.34%)d 0.18( 15.15%) 221. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 97.69%)d 0.02( 2.31%) 222. (0.01356) RY ( 1) C 9 s( 2.95%)p31.99( 94.52%)d 0.86( 2.53%) 0.0000 0.0150 0.1648 -0.0449 0.0123 0.0000 0.0000 0.0000 0.0000 0.0430 -0.3802 -0.0783 -0.0079 -0.0058 0.8877 -0.0668 0.0101 0.0000 0.0000 0.0000 0.0000 0.0621 -0.1150 -0.0230 -0.0362 -0.0033 -0.0798 223. (0.00748) RY ( 2) C 9 s( 0.00%)p 1.00( 96.22%)d 0.04( 3.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.7996 -0.5672 -0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1235 -0.0367 -0.1314 -0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 224. (0.00343) RY ( 3) C 9 s( 6.04%)p13.71( 82.78%)d 1.85( 11.18%) 0.0000 -0.0024 0.2332 -0.0743 -0.0219 0.0000 0.0000 0.0000 0.0000 0.0210 0.7277 0.4004 0.0290 0.0315 0.3360 -0.1390 -0.0583 0.0000 0.0000 0.0000 0.0000 -0.1837 0.2359 0.0379 -0.0291 -0.1368 0.0376 225. (0.00109) RY ( 4) C 9 s( 24.86%)p 2.77( 68.74%)d 0.26( 6.40%) 0.0000 0.0060 0.4376 0.2376 0.0243 0.0000 0.0000 0.0000 0.0000 0.0264 -0.3012 0.4888 -0.0643 0.0011 -0.2173 -0.5523 -0.0247 0.0000 0.0000 0.0000 0.0000 0.1722 -0.1030 0.1058 -0.0051 0.1034 0.0427 226. (0.00078) RY ( 5) C 9 s( 44.80%)p 0.65( 29.31%)d 0.58( 25.89%) 0.0000 0.0039 0.6677 -0.0453 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0151 0.2175 -0.2610 -0.0104 -0.0076 -0.0797 0.4013 0.0997 0.0000 0.0000 0.0000 0.0000 0.4439 -0.1790 0.1451 -0.0678 0.0633 0.0124 227. (0.00045) RY ( 6) C 9 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.4602 0.4708 0.1093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0950 0.1969 0.6876 0.1842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 228. (0.00024) RY ( 7) C 9 s( 0.62%)p99.99( 63.26%)d58.19( 36.12%) 0.0000 -0.0156 0.0645 0.0026 0.0424 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.1740 0.3765 0.1358 -0.0065 -0.0127 0.3525 0.5636 0.0000 0.0000 0.0000 0.0000 -0.0686 0.3739 -0.1719 -0.0620 0.2916 -0.3135 229. (0.00014) RY ( 8) C 9 s( 12.79%)p 1.33( 17.01%)d 5.49( 70.21%) 0.0000 0.0057 0.3441 0.0007 0.0972 0.0000 0.0000 0.0000 0.0000 0.0144 -0.1737 -0.2392 0.0472 -0.0184 -0.0889 -0.0893 0.2530 0.0000 0.0000 0.0000 0.0000 -0.2283 0.2927 -0.3585 0.2197 -0.5235 0.3369 230. (0.00010) RY ( 9) C 9 s( 0.00%)p 1.00( 23.90%)d 3.18( 76.10%) 231. (0.00005) RY (10) C 9 s( 10.56%)p 1.21( 12.81%)d 7.26( 76.63%) 232. (0.00004) RY (11) C 9 s( 4.85%)p 8.57( 41.55%)d11.06( 53.60%) 233. (0.00002) RY (12) C 9 s( 11.59%)p 4.11( 47.63%)d 3.52( 40.78%) 234. (0.00001) RY (13) C 9 s( 12.21%)p 1.84( 22.42%)d 5.35( 65.36%) 235. (0.00001) RY (14) C 9 s( 0.00%)p 1.00( 35.19%)d 1.84( 64.81%) 236. (0.00001) RY (15) C 9 s( 20.70%)p 2.49( 51.53%)d 1.34( 27.77%) 237. (0.00001) RY (16) C 9 s( 19.32%)p 1.89( 36.42%)d 2.29( 44.26%) 238. (0.00000) RY (17) C 9 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 239. (0.00000) RY (18) C 9 s( 75.33%)p 0.03( 2.56%)d 0.29( 22.11%) 240. (0.00000) RY (19) C 9 s( 0.00%)p 1.00( 98.04%)d 0.02( 1.96%) 241. (0.00000) RY (20) C 9 s( 0.00%)p 1.00( 1.32%)d74.88( 98.68%) 242. (0.00000) RY (21) C 9 s( 9.70%)p 0.86( 8.33%)d 8.45( 81.97%) 243. (0.00000) RY (22) C 9 s( 43.70%)p 0.49( 21.45%)d 0.80( 34.85%) 244. (0.00660) RY ( 1) C 10 s( 0.71%)p99.99( 87.01%)d17.34( 12.28%) 0.0000 -0.0198 0.0600 -0.0553 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0251 -0.7877 0.0541 0.0347 -0.0116 -0.4918 0.0010 0.0523 0.0000 0.0000 0.0000 0.0000 0.1884 -0.2305 0.0275 0.0342 -0.1220 0.1319 245. (0.00129) RY ( 2) C 10 s( 4.93%)p19.03( 93.73%)d 0.27( 1.34%) 0.0000 0.0041 0.1607 -0.1511 -0.0241 0.0000 0.0000 0.0000 0.0000 0.0220 -0.3743 0.2406 -0.1240 -0.0292 0.6904 -0.4552 0.1972 0.0000 0.0000 0.0000 0.0000 0.0393 -0.0530 0.0213 -0.0534 -0.0014 -0.0758 246. (0.00123) RY ( 3) C 10 s( 0.00%)p 1.00( 63.13%)d 0.58( 36.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.6056 0.5144 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0520 -0.0775 0.5999 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 247. (0.00074) RY ( 4) C 10 s( 2.81%)p27.30( 76.60%)d 7.34( 20.60%) 0.0000 -0.0033 0.1200 0.1158 -0.0156 0.0000 0.0000 0.0000 0.0000 0.0067 -0.3792 -0.3655 -0.0804 -0.0230 0.3361 0.6059 0.0385 0.0000 0.0000 0.0000 0.0000 -0.4090 0.1785 0.0278 0.0229 0.0447 0.0595 248. (0.00059) RY ( 5) C 10 s( 0.00%)p 1.00( 28.48%)d 2.51( 71.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 0.5263 -0.0130 -0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5523 0.1136 -0.5478 -0.3117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 249. (0.00037) RY ( 6) C 10 s( 35.17%)p 0.38( 13.39%)d 1.46( 51.44%) 0.0000 0.0021 0.5878 0.0776 0.0123 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0144 0.0965 0.0410 0.0118 -0.2397 -0.1510 -0.2056 0.0000 0.0000 0.0000 0.0000 -0.3217 0.0197 0.3020 -0.2554 0.3723 -0.3398 250. (0.00023) RY ( 7) C 10 s( 10.65%)p 2.39( 25.48%)d 6.00( 63.87%) 0.0000 0.0079 0.3240 -0.0373 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0027 0.1229 0.2052 -0.2186 0.0137 -0.1927 -0.1451 0.3024 0.0000 0.0000 0.0000 0.0000 -0.2637 0.4264 0.0922 0.1934 -0.2580 0.5243 251. (0.00011) RY ( 8) C 10 s( 1.92%)p 5.64( 10.80%)d45.55( 87.28%) 0.0000 0.0323 0.0965 -0.0878 0.0330 0.0000 0.0000 0.0000 0.0000 0.0182 0.0519 -0.1609 0.2403 0.0077 0.0916 0.1101 0.0280 0.0000 0.0000 0.0000 0.0000 0.3229 0.1831 0.5759 -0.3649 -0.5146 -0.0734 252. (0.00006) RY ( 9) C 10 s( 27.45%)p 1.91( 52.53%)d 0.73( 20.02%) 253. (0.00002) RY (10) C 10 s( 33.49%)p 1.45( 48.66%)d 0.53( 17.85%) 254. (0.00002) RY (11) C 10 s( 0.00%)p 1.00( 33.41%)d 1.99( 66.59%) 255. (0.00001) RY (12) C 10 s( 10.24%)p 1.34( 13.75%)d 7.42( 76.00%) 256. (0.00001) RY (13) C 10 s( 26.91%)p 1.95( 52.58%)d 0.76( 20.51%) 257. (0.00000) RY (14) C 10 s( 54.27%)p 0.66( 35.99%)d 0.18( 9.74%) 258. (0.00000) RY (15) C 10 s( 21.21%)p 1.72( 36.40%)d 2.00( 42.39%) 259. (0.00000) RY (16) C 10 s( 12.77%)p 1.43( 18.28%)d 5.40( 68.95%) 260. (0.00000) RY (17) C 10 s( 0.00%)p 1.00( 13.13%)d 6.62( 86.87%) 261. (0.00000) RY (18) C 10 s( 0.00%)p 1.00( 77.06%)d 0.30( 22.94%) 262. (0.00000) RY (19) C 10 s( 0.00%)p 1.00( 20.00%)d 4.00( 80.00%) 263. (0.00000) RY (20) C 10 s( 0.00%)p 1.00( 64.84%)d 0.54( 35.16%) 264. (0.00000) RY (21) C 10 s( 4.98%)p 2.39( 11.92%)d16.68( 83.10%) 265. (0.00000) RY (22) C 10 s( 52.66%)p 0.44( 22.99%)d 0.46( 24.35%) 266. (0.00575) RY ( 1) C 11 s( 0.30%)p99.99( 90.16%)d32.16( 9.54%) 0.0000 0.0240 0.0470 0.0097 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 0.9411 0.1133 -0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1072 0.1640 -0.0809 0.2247 267. (0.00201) RY ( 2) C 11 s( 0.00%)p 1.00( 95.72%)d 0.04( 4.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.8406 0.4917 -0.0927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0293 0.0166 0.2027 -0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 268. (0.00154) RY ( 3) C 11 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0463 0.9473 -0.1989 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0370 0.0657 0.0000 0.0000 0.0000 0.0000 269. (0.00069) RY ( 4) C 11 s( 42.47%)p 0.06( 2.72%)d 1.29( 54.81%) 0.0000 -0.0054 0.6457 0.0880 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.1499 -0.0593 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2586 -0.1312 0.6182 -0.2861 270. (0.00043) RY ( 5) C 11 s( 0.00%)p 1.00( 60.81%)d 0.64( 39.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.1164 0.7280 0.2540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2934 -0.5530 0.0000 0.0000 0.0000 0.0000 271. (0.00042) RY ( 6) C 11 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0268 -0.0196 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8696 0.4926 -0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 272. (0.00012) RY ( 7) C 11 s( 0.00%)p 1.00( 53.81%)d 0.86( 46.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.1707 0.6371 -0.3209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1056 0.6714 0.0000 0.0000 0.0000 0.0000 273. (0.00010) RY ( 8) C 11 s( 36.87%)p 0.61( 22.37%)d 1.11( 40.76%) 0.0000 0.0179 -0.1179 0.5908 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.0782 -0.4629 -0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5295 -0.2053 -0.1785 0.2307 274. (0.00008) RY ( 9) C 11 s( 12.04%)p 3.95( 47.53%)d 3.36( 40.43%) 275. (0.00007) RY (10) C 11 s( 0.00%)p 1.00( 74.80%)d 0.34( 25.20%) 276. (0.00001) RY (11) C 11 s( 30.53%)p 0.78( 23.96%)d 1.49( 45.50%) 277. (0.00001) RY (12) C 11 s( 0.00%)p 1.00( 7.52%)d12.29( 92.48%) 278. (0.00000) RY (13) C 11 s( 42.56%)p 0.39( 16.52%)d 0.96( 40.92%) 279. (0.00000) RY (14) C 11 s( 0.00%)p 1.00( 78.51%)d 0.27( 21.49%) 280. (0.00000) RY (15) C 11 s( 10.94%)p 5.27( 57.62%)d 2.87( 31.44%) 281. (0.00000) RY (16) C 11 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 282. (0.00000) RY (17) C 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 283. (0.00000) RY (18) C 11 s( 0.00%)p 1.00( 28.50%)d 2.51( 71.50%) 284. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 2.42%)d40.35( 97.58%) 285. (0.00000) RY (20) C 11 s( 30.07%)p 0.73( 22.06%)d 1.59( 47.86%) 286. (0.00000) RY (21) C 11 s( 32.03%)p 0.32( 10.14%)d 1.81( 57.83%) 287. (0.00000) RY (22) C 11 s( 62.36%)p 0.11( 6.94%)d 0.49( 30.70%) 288. (0.00660) RY ( 1) C 12 s( 0.71%)p99.99( 87.01%)d17.34( 12.28%) 0.0000 -0.0198 0.0600 -0.0553 0.0061 0.0000 0.0000 0.0000 0.0000 0.0251 0.7877 -0.0541 -0.0347 -0.0116 -0.4918 0.0010 0.0523 0.0000 0.0000 0.0000 0.0000 -0.1884 0.2305 0.0275 0.0342 -0.1220 0.1319 289. (0.00129) RY ( 2) C 12 s( 4.93%)p19.03( 93.73%)d 0.27( 1.34%) 0.0000 0.0041 0.1607 -0.1511 -0.0241 0.0000 0.0000 0.0000 0.0000 -0.0220 0.3743 -0.2406 0.1240 -0.0292 0.6904 -0.4552 0.1972 0.0000 0.0000 0.0000 0.0000 -0.0393 0.0530 0.0213 -0.0534 -0.0014 -0.0758 290. (0.00113) RY ( 3) C 12 s( 0.00%)p 1.00( 68.52%)d 0.46( 31.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.6509 0.5111 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1033 0.0665 0.5471 -0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 291. (0.00074) RY ( 4) C 12 s( 2.81%)p27.30( 76.60%)d 7.34( 20.60%) 0.0000 -0.0033 0.1200 0.1158 -0.0156 0.0000 0.0000 0.0000 0.0000 -0.0067 0.3792 0.3655 0.0804 -0.0230 0.3361 0.6059 0.0385 0.0000 0.0000 0.0000 0.0000 0.4090 -0.1785 0.0278 0.0229 0.0447 0.0595 292. (0.00064) RY ( 5) C 12 s( 0.00%)p 1.00( 22.92%)d 3.36( 77.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 -0.4672 0.0596 0.0854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5454 0.1211 0.6004 0.3134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 293. (0.00037) RY ( 6) C 12 s( 35.17%)p 0.38( 13.39%)d 1.46( 51.44%) 0.0000 0.0021 0.5878 0.0776 0.0123 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0144 -0.0965 -0.0410 0.0118 -0.2397 -0.1510 -0.2056 0.0000 0.0000 0.0000 0.0000 0.3217 -0.0197 0.3020 -0.2554 0.3723 -0.3398 294. (0.00023) RY ( 7) C 12 s( 10.65%)p 2.39( 25.48%)d 6.00( 63.87%) 0.0000 0.0079 0.3240 -0.0373 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.1229 -0.2052 0.2186 0.0137 -0.1927 -0.1451 0.3024 0.0000 0.0000 0.0000 0.0000 0.2637 -0.4264 0.0922 0.1934 -0.2580 0.5243 295. (0.00011) RY ( 8) C 12 s( 1.92%)p 5.64( 10.80%)d45.55( 87.28%) 0.0000 0.0323 0.0965 -0.0878 0.0330 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0519 0.1609 -0.2403 0.0077 0.0916 0.1101 0.0280 0.0000 0.0000 0.0000 0.0000 -0.3229 -0.1831 0.5759 -0.3649 -0.5146 -0.0734 296. (0.00006) RY ( 9) C 12 s( 27.45%)p 1.91( 52.53%)d 0.73( 20.02%) 297. (0.00002) RY (10) C 12 s( 33.49%)p 1.45( 48.66%)d 0.53( 17.85%) 298. (0.00002) RY (11) C 12 s( 0.00%)p 1.00( 33.58%)d 1.98( 66.42%) 299. (0.00001) RY (12) C 12 s( 10.24%)p 1.34( 13.75%)d 7.42( 76.00%) 300. (0.00001) RY (13) C 12 s( 26.91%)p 1.95( 52.58%)d 0.76( 20.51%) 301. (0.00000) RY (14) C 12 s( 54.27%)p 0.66( 35.99%)d 0.18( 9.74%) 302. (0.00000) RY (15) C 12 s( 0.00%)p 1.00( 13.13%)d 6.62( 86.87%) 303. (0.00000) RY (16) C 12 s( 21.21%)p 1.72( 36.40%)d 2.00( 42.39%) 304. (0.00000) RY (17) C 12 s( 12.77%)p 1.43( 18.28%)d 5.40( 68.95%) 305. (0.00000) RY (18) C 12 s( 0.00%)p 1.00( 71.88%)d 0.39( 28.12%) 306. (0.00000) RY (19) C 12 s( 0.00%)p 1.00( 25.18%)d 2.97( 74.82%) 307. (0.00000) RY (20) C 12 s( 4.98%)p 2.39( 11.92%)d16.67( 83.10%) 308. (0.00000) RY (21) C 12 s( 0.00%)p 1.00( 64.84%)d 0.54( 35.16%) 309. (0.00000) RY (22) C 12 s( 52.66%)p 0.44( 22.99%)d 0.46( 24.35%) 310. (0.01356) RY ( 1) C 13 s( 2.95%)p31.99( 94.52%)d 0.86( 2.53%) 0.0000 0.0150 0.1648 -0.0449 0.0123 0.0000 0.0000 0.0000 0.0000 -0.0430 0.3802 0.0783 0.0079 -0.0058 0.8877 -0.0668 0.0101 0.0000 0.0000 0.0000 0.0000 -0.0621 0.1150 -0.0230 -0.0362 -0.0033 -0.0798 311. (0.00845) RY ( 2) C 13 s( 0.00%)p 1.00( 96.24%)d 0.04( 3.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0399 0.8015 -0.5634 -0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1243 0.0363 -0.1300 -0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 312. (0.00343) RY ( 3) C 13 s( 6.04%)p13.71( 82.78%)d 1.85( 11.18%) 0.0000 -0.0024 0.2332 -0.0743 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.7277 -0.4004 -0.0290 0.0315 0.3360 -0.1390 -0.0583 0.0000 0.0000 0.0000 0.0000 0.1837 -0.2359 0.0379 -0.0291 -0.1368 0.0376 313. (0.00109) RY ( 4) C 13 s( 24.86%)p 2.77( 68.74%)d 0.26( 6.40%) 0.0000 0.0060 0.4376 0.2376 0.0243 0.0000 0.0000 0.0000 0.0000 -0.0264 0.3012 -0.4888 0.0643 0.0011 -0.2173 -0.5523 -0.0247 0.0000 0.0000 0.0000 0.0000 -0.1722 0.1030 0.1058 -0.0051 0.1034 0.0427 314. (0.00078) RY ( 5) C 13 s( 44.80%)p 0.65( 29.31%)d 0.58( 25.89%) 0.0000 0.0039 0.6677 -0.0453 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.2175 0.2610 0.0104 -0.0076 -0.0797 0.4013 0.0997 0.0000 0.0000 0.0000 0.0000 -0.4439 0.1790 0.1451 -0.0678 0.0633 0.0124 315. (0.00042) RY ( 6) C 13 s( 0.00%)p 1.00( 45.86%)d 1.18( 54.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.4607 0.4842 0.1089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1081 -0.1917 0.6818 0.1673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 316. (0.00024) RY ( 7) C 13 s( 0.62%)p99.99( 63.26%)d58.19( 36.12%) 0.0000 -0.0156 0.0645 0.0026 0.0424 0.0000 0.0000 0.0000 0.0000 0.0059 0.1740 -0.3765 -0.1358 -0.0065 -0.0127 0.3525 0.5636 0.0000 0.0000 0.0000 0.0000 0.0686 -0.3739 -0.1719 -0.0620 0.2916 -0.3135 317. (0.00014) RY ( 8) C 13 s( 12.79%)p 1.33( 17.01%)d 5.49( 70.21%) 0.0000 0.0057 0.3441 0.0007 0.0972 0.0000 0.0000 0.0000 0.0000 -0.0144 0.1737 0.2392 -0.0472 -0.0184 -0.0889 -0.0893 0.2530 0.0000 0.0000 0.0000 0.0000 0.2283 -0.2927 -0.3585 0.2197 -0.5235 0.3369 318. (0.00009) RY ( 9) C 13 s( 0.00%)p 1.00( 22.58%)d 3.43( 77.42%) 319. (0.00005) RY (10) C 13 s( 10.56%)p 1.21( 12.81%)d 7.26( 76.63%) 320. (0.00004) RY (11) C 13 s( 4.85%)p 8.57( 41.55%)d11.06( 53.60%) 321. (0.00002) RY (12) C 13 s( 11.59%)p 4.11( 47.63%)d 3.52( 40.78%) 322. (0.00001) RY (13) C 13 s( 12.21%)p 1.84( 22.42%)d 5.35( 65.36%) 323. (0.00001) RY (14) C 13 s( 0.00%)p 1.00( 35.18%)d 1.84( 64.82%) 324. (0.00001) RY (15) C 13 s( 20.70%)p 2.49( 51.53%)d 1.34( 27.77%) 325. (0.00001) RY (16) C 13 s( 19.32%)p 1.89( 36.42%)d 2.29( 44.26%) 326. (0.00000) RY (17) C 13 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 327. (0.00000) RY (18) C 13 s( 75.33%)p 0.03( 2.56%)d 0.29( 22.11%) 328. (0.00000) RY (19) C 13 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 329. (0.00000) RY (20) C 13 s( 0.00%)p 1.00( 1.33%)d73.95( 98.67%) 330. (0.00000) RY (21) C 13 s( 9.70%)p 0.86( 8.33%)d 8.45( 81.97%) 331. (0.00000) RY (22) C 13 s( 43.70%)p 0.49( 21.45%)d 0.80( 34.85%) 332. (0.00176) RY ( 1) H 14 s( 96.23%)p 0.04( 3.77%) 0.0045 0.9810 -0.0040 0.0000 0.1924 -0.0254 333. (0.00018) RY ( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 334. (0.00016) RY ( 3) H 14 s( 85.06%)p 0.18( 14.94%) -0.0082 0.0795 0.9188 0.0000 -0.3865 -0.0035 335. (0.00009) RY ( 4) H 14 s( 0.38%)p99.99( 99.62%) 336. (0.00006) RY ( 5) H 14 s( 18.40%)p 4.44( 81.60%) 337. (0.00060) RY ( 1) H 15 s( 85.06%)p 0.18( 14.94%) 0.0093 0.9215 -0.0367 0.0000 0.3354 -0.1921 338. (0.00012) RY ( 2) H 15 s( 67.50%)p 0.48( 32.50%) -0.0135 0.2700 0.7759 0.0000 -0.4850 0.2995 339. (0.00008) RY ( 3) H 15 s( 0.00%)p 1.00(100.00%) 340. (0.00005) RY ( 4) H 15 s( 0.25%)p99.99( 99.75%) 341. (0.00003) RY ( 5) H 15 s( 47.25%)p 1.12( 52.75%) 342. (0.00080) RY ( 1) H 16 s( 89.20%)p 0.12( 10.80%) 0.0084 0.9436 -0.0380 0.0000 0.0000 -0.3287 343. (0.00017) RY ( 2) H 16 s( 56.26%)p 0.78( 43.74%) -0.0161 0.2589 0.7038 0.0000 0.0000 0.6614 344. (0.00007) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 345. (0.00006) RY ( 4) H 16 s( 0.00%)p 1.00(100.00%) 346. (0.00002) RY ( 5) H 16 s( 54.61%)p 0.83( 45.39%) 347. (0.00060) RY ( 1) H 17 s( 85.06%)p 0.18( 14.94%) 0.0093 0.9215 -0.0367 0.0000 -0.3354 -0.1921 348. (0.00012) RY ( 2) H 17 s( 67.50%)p 0.48( 32.50%) -0.0135 0.2700 0.7759 0.0000 0.4850 0.2995 349. (0.00008) RY ( 3) H 17 s( 0.00%)p 1.00(100.00%) 350. (0.00005) RY ( 4) H 17 s( 0.25%)p99.99( 99.75%) 351. (0.00003) RY ( 5) H 17 s( 47.25%)p 1.12( 52.75%) 352. (0.00176) RY ( 1) H 18 s( 96.23%)p 0.04( 3.77%) 0.0045 0.9810 -0.0040 0.0000 -0.1924 -0.0254 353. (0.00018) RY ( 2) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 354. (0.00016) RY ( 3) H 18 s( 85.06%)p 0.18( 14.94%) -0.0082 0.0795 0.9188 0.0000 0.3865 -0.0035 355. (0.00009) RY ( 4) H 18 s( 0.38%)p99.99( 99.62%) 356. (0.00006) RY ( 5) H 18 s( 18.40%)p 4.44( 81.60%) 357. (0.00176) RY ( 1) H 19 s( 96.23%)p 0.04( 3.77%) 0.0045 0.9810 -0.0040 0.0000 -0.1924 0.0254 358. (0.00018) RY ( 2) H 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 359. (0.00016) RY ( 3) H 19 s( 85.06%)p 0.18( 14.94%) -0.0082 0.0795 0.9188 0.0000 0.3865 0.0035 360. (0.00009) RY ( 4) H 19 s( 0.38%)p99.99( 99.62%) 361. (0.00006) RY ( 5) H 19 s( 18.40%)p 4.44( 81.60%) 362. (0.00060) RY ( 1) H 20 s( 85.06%)p 0.18( 14.94%) 0.0093 0.9215 -0.0367 0.0000 -0.3354 0.1921 363. (0.00012) RY ( 2) H 20 s( 67.50%)p 0.48( 32.50%) -0.0135 0.2700 0.7759 0.0000 0.4850 -0.2995 364. (0.00008) RY ( 3) H 20 s( 0.00%)p 1.00(100.00%) 365. (0.00005) RY ( 4) H 20 s( 0.25%)p99.99( 99.75%) 366. (0.00003) RY ( 5) H 20 s( 47.25%)p 1.12( 52.75%) 367. (0.00080) RY ( 1) H 21 s( 89.20%)p 0.12( 10.80%) 0.0084 0.9436 -0.0380 0.0000 0.0000 0.3287 368. (0.00017) RY ( 2) H 21 s( 56.26%)p 0.78( 43.74%) -0.0161 0.2589 0.7038 0.0000 0.0000 -0.6614 369. (0.00007) RY ( 3) H 21 s( 0.00%)p 1.00(100.00%) 370. (0.00006) RY ( 4) H 21 s( 0.00%)p 1.00(100.00%) 371. (0.00002) RY ( 5) H 21 s( 54.61%)p 0.83( 45.39%) 372. (0.00060) RY ( 1) H 22 s( 85.06%)p 0.18( 14.94%) 0.0093 0.9215 -0.0367 0.0000 0.3354 0.1921 373. (0.00012) RY ( 2) H 22 s( 67.50%)p 0.48( 32.50%) -0.0135 0.2700 0.7759 0.0000 -0.4850 -0.2995 374. (0.00008) RY ( 3) H 22 s( 0.00%)p 1.00(100.00%) 375. (0.00005) RY ( 4) H 22 s( 0.25%)p99.99( 99.75%) 376. (0.00003) RY ( 5) H 22 s( 47.25%)p 1.12( 52.75%) 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 =============================================================================== 13. BD ( 1) C 1- C 2 59.5 270.0 56.8 270.0 2.7 117.9 90.0 2.6 14. BD ( 1) C 1- C 6 179.9 270.0 178.5 90.0 1.6 -- -- -- 15. BD ( 2) C 1- C 6 179.9 270.0 91.1 180.5 88.9 88.9 180.4 88.9 17. BD ( 1) C 2- C 3 120.5 270.0 117.9 270.0 2.6 56.8 90.0 2.7 18. BD ( 2) C 2- C 3 120.5 270.0 91.0 180.7 88.9 89.9 178.9 88.9 20. BD ( 1) C 3- C 4 179.9 90.0 178.5 270.0 1.6 -- -- -- 22. BD ( 1) C 4- C 5 121.5 90.0 124.0 90.0 2.5 61.2 270.0 2.7 23. BD ( 2) C 4- C 5 121.5 90.0 90.1 178.9 89.0 89.1 359.2 88.8 25. BD ( 1) C 5- C 6 58.5 90.0 61.2 90.0 2.7 124.0 270.0 2.5 28. BD ( 1) C 8- C 9 121.5 270.0 118.8 270.0 2.7 56.0 90.0 2.5 29. BD ( 1) C 8- C 13 121.5 90.0 118.8 90.0 2.7 56.0 270.0 2.5 30. BD ( 2) C 8- C 13 121.5 90.0 90.9 179.2 88.8 89.9 181.1 89.0 31. BD ( 1) C 9- C 10 179.9 270.0 -- -- -- 1.5 270.0 1.6 32. BD ( 2) C 9- C 10 179.9 270.0 91.1 179.6 88.9 88.9 179.5 88.9 34. BD ( 1) C 10- C 11 120.5 90.0 123.2 90.0 2.7 62.1 270.0 2.6 36. BD ( 1) C 11- C 12 59.5 90.0 62.1 90.0 2.6 123.2 270.0 2.7 37. BD ( 2) C 11- C 12 59.5 90.0 89.0 179.3 88.9 90.1 181.1 88.9 39. BD ( 1) C 12- C 13 0.1 270.0 1.5 90.0 1.6 -- -- -- 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 13. BD ( 1) C 1- C 2 43. BD*( 1) C 1- C 6 2.53 1.31 0.051 13. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 22 1.01 1.17 0.031 13. BD ( 1) C 1- C 2 46. BD*( 1) C 2- C 3 2.45 1.31 0.050 13. BD ( 1) C 1- C 2 48. BD*( 1) C 2- H 21 1.02 1.17 0.031 13. BD ( 1) C 1- C 2 50. BD*( 1) C 3- H 20 2.65 1.17 0.050 13. BD ( 1) C 1- C 2 56. BD*( 1) C 6- H 7 2.45 1.17 0.048 13. BD ( 1) C 1- C 2 115. RY ( 1) C 3 2.02 2.08 0.058 13. BD ( 1) C 1- C 2 116. RY ( 2) C 3 0.52 2.95 0.035 13. BD ( 1) C 1- C 2 177. RY ( 1) C 6 0.55 1.66 0.027 13. BD ( 1) C 1- C 2 179. RY ( 3) C 6 2.48 2.02 0.063 14. BD ( 1) C 1- C 6 42. BD*( 1) C 1- C 2 2.62 1.31 0.052 14. BD ( 1) C 1- C 6 45. BD*( 1) C 1- H 22 1.03 1.17 0.031 14. BD ( 1) C 1- C 6 48. BD*( 1) C 2- H 21 2.42 1.17 0.048 14. BD ( 1) C 1- C 6 54. BD*( 1) C 5- C 6 3.24 1.30 0.058 14. BD ( 1) C 1- C 6 55. BD*( 1) C 5- C 8 2.54 1.17 0.049 14. BD ( 1) C 1- C 6 56. BD*( 1) C 6- H 7 1.22 1.18 0.034 14. BD ( 1) C 1- C 6 93. RY ( 1) C 2 1.85 2.03 0.055 14. BD ( 1) C 1- C 6 95. RY ( 3) C 2 0.93 2.01 0.039 14. BD ( 1) C 1- C 6 160. RY ( 2) C 5 0.74 2.76 0.040 14. BD ( 1) C 1- C 6 162. RY ( 4) C 5 0.61 3.64 0.042 15. BD ( 2) C 1- C 6 47. BD*( 2) C 2- C 3 28.03 0.36 0.089 15. BD ( 2) C 1- C 6 52. BD*( 2) C 4- C 5 26.65 0.36 0.087 15. BD ( 2) C 1- C 6 94. RY ( 2) C 2 1.97 0.58 0.030 16. BD ( 1) C 1- H 22 42. BD*( 1) C 1- C 2 0.50 1.19 0.022 16. BD ( 1) C 1- H 22 43. BD*( 1) C 1- C 6 0.58 1.20 0.023 16. BD ( 1) C 1- H 22 46. BD*( 1) C 2- C 3 3.47 1.19 0.057 16. BD ( 1) C 1- H 22 48. BD*( 1) C 2- H 21 0.82 1.05 0.026 16. BD ( 1) C 1- H 22 54. BD*( 1) C 5- C 6 3.84 1.18 0.060 16. BD ( 1) C 1- H 22 56. BD*( 1) C 6- H 7 0.89 1.06 0.027 16. BD ( 1) C 1- H 22 93. RY ( 1) C 2 1.12 1.91 0.041 16. BD ( 1) C 1- H 22 177. RY ( 1) C 6 0.72 1.55 0.030 16. BD ( 1) C 1- H 22 183. RY ( 7) C 6 0.60 3.63 0.042 17. BD ( 1) C 2- C 3 42. BD*( 1) C 1- C 2 2.45 1.31 0.050 17. BD ( 1) C 2- C 3 45. BD*( 1) C 1- H 22 2.65 1.17 0.050 17. BD ( 1) C 2- C 3 48. BD*( 1) C 2- H 21 1.02 1.17 0.031 17. BD ( 1) C 2- C 3 49. BD*( 1) C 3- C 4 2.53 1.31 0.051 17. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 20 1.01 1.17 0.031 17. BD ( 1) C 2- C 3 53. BD*( 1) C 4- H 19 2.45 1.17 0.048 17. BD ( 1) C 2- C 3 71. RY ( 1) C 1 2.02 2.08 0.058 17. BD ( 1) C 2- C 3 72. RY ( 2) C 1 0.52 2.95 0.035 17. BD ( 1) C 2- C 3 137. RY ( 1) C 4 0.55 1.66 0.027 17. BD ( 1) C 2- C 3 139. RY ( 3) C 4 2.48 2.02 0.063 18. BD ( 2) C 2- C 3 44. BD*( 2) C 1- C 6 29.55 0.36 0.092 18. BD ( 2) C 2- C 3 52. BD*( 2) C 4- C 5 28.97 0.36 0.091 18. BD ( 2) C 2- C 3 75. RY ( 5) C 1 1.23 1.89 0.043 18. BD ( 2) C 2- C 3 142. RY ( 6) C 4 1.51 1.50 0.043 19. BD ( 1) C 2- H 21 42. BD*( 1) C 1- C 2 0.53 1.19 0.022 19. BD ( 1) C 2- H 21 43. BD*( 1) C 1- C 6 3.56 1.20 0.058 19. BD ( 1) C 2- H 21 45. BD*( 1) C 1- H 22 0.82 1.06 0.026 19. BD ( 1) C 2- H 21 46. BD*( 1) C 2- C 3 0.53 1.19 0.022 19. BD ( 1) C 2- H 21 49. BD*( 1) C 3- C 4 3.56 1.20 0.058 19. BD ( 1) C 2- H 21 50. BD*( 1) C 3- H 20 0.82 1.06 0.026 19. BD ( 1) C 2- H 21 71. RY ( 1) C 1 1.13 1.96 0.042 19. BD ( 1) C 2- H 21 115. RY ( 1) C 3 1.13 1.96 0.042 20. BD ( 1) C 3- C 4 46. BD*( 1) C 2- C 3 2.62 1.31 0.052 20. BD ( 1) C 3- C 4 48. BD*( 1) C 2- H 21 2.42 1.17 0.048 20. BD ( 1) C 3- C 4 50. BD*( 1) C 3- H 20 1.03 1.17 0.031 20. BD ( 1) C 3- C 4 51. BD*( 1) C 4- C 5 3.24 1.30 0.058 20. BD ( 1) C 3- C 4 53. BD*( 1) C 4- H 19 1.22 1.18 0.034 20. BD ( 1) C 3- C 4 55. BD*( 1) C 5- C 8 2.54 1.17 0.049 20. BD ( 1) C 3- C 4 93. RY ( 1) C 2 1.85 2.03 0.055 20. BD ( 1) C 3- C 4 95. RY ( 3) C 2 0.93 2.01 0.039 20. BD ( 1) C 3- C 4 160. RY ( 2) C 5 0.74 2.76 0.040 20. BD ( 1) C 3- C 4 162. RY ( 4) C 5 0.61 3.64 0.042 21. BD ( 1) C 3- H 20 42. BD*( 1) C 1- C 2 3.47 1.19 0.057 21. BD ( 1) C 3- H 20 46. BD*( 1) C 2- C 3 0.50 1.19 0.022 21. BD ( 1) C 3- H 20 48. BD*( 1) C 2- H 21 0.82 1.05 0.026 21. BD ( 1) C 3- H 20 49. BD*( 1) C 3- C 4 0.58 1.20 0.023 21. BD ( 1) C 3- H 20 51. BD*( 1) C 4- C 5 3.84 1.18 0.060 21. BD ( 1) C 3- H 20 53. BD*( 1) C 4- H 19 0.89 1.06 0.027 21. BD ( 1) C 3- H 20 93. RY ( 1) C 2 1.12 1.91 0.041 21. BD ( 1) C 3- H 20 137. RY ( 1) C 4 0.72 1.55 0.030 21. BD ( 1) C 3- H 20 143. RY ( 7) C 4 0.60 3.63 0.042 22. BD ( 1) C 4- C 5 49. BD*( 1) C 3- C 4 3.12 1.30 0.057 22. BD ( 1) C 4- C 5 50. BD*( 1) C 3- H 20 2.25 1.16 0.046 22. BD ( 1) C 4- C 5 53. BD*( 1) C 4- H 19 1.36 1.16 0.036 22. BD ( 1) C 4- C 5 54. BD*( 1) C 5- C 6 2.40 1.28 0.050 22. BD ( 1) C 4- C 5 55. BD*( 1) C 5- C 8 2.07 1.16 0.044 22. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 7 3.11 1.16 0.054 22. BD ( 1) C 4- C 5 58. BD*( 1) C 8- C 13 1.68 1.28 0.041 22. BD ( 1) C 4- C 5 115. RY ( 1) C 3 2.88 2.06 0.069 22. BD ( 1) C 4- C 5 116. RY ( 2) C 3 2.40 2.93 0.075 22. BD ( 1) C 4- C 5 118. RY ( 4) C 3 1.12 2.41 0.046 22. BD ( 1) C 4- C 5 139. RY ( 3) C 4 0.92 2.01 0.038 22. BD ( 1) C 4- C 5 141. RY ( 5) C 4 0.76 2.28 0.037 22. BD ( 1) C 4- C 5 151. RY (15) C 4 0.66 4.98 0.051 22. BD ( 1) C 4- C 5 154. RY (18) C 4 0.87 6.67 0.068 22. BD ( 1) C 4- C 5 158. RY (22) C 4 1.04 7.22 0.077 22. BD ( 1) C 4- C 5 174. RY (16) C 5 0.52 7.31 0.055 22. BD ( 1) C 4- C 5 175. RY (17) C 5 0.93 15.78 0.108 22. BD ( 1) C 4- C 5 177. RY ( 1) C 6 3.98 1.65 0.072 22. BD ( 1) C 4- C 5 180. RY ( 4) C 6 0.68 1.94 0.032 22. BD ( 1) C 4- C 5 204. RY ( 1) C 8 1.75 2.17 0.055 22. BD ( 1) C 4- C 5 205. RY ( 2) C 8 1.02 2.75 0.047 22. BD ( 1) C 4- C 5 222. RY ( 1) C 9 1.59 1.65 0.046 23. BD ( 2) C 4- C 5 44. BD*( 2) C 1- C 6 28.94 0.35 0.090 23. BD ( 2) C 4- C 5 47. BD*( 2) C 2- C 3 30.31 0.35 0.092 23. BD ( 2) C 4- C 5 59. BD*( 2) C 8- C 13 14.63 0.35 0.064 23. BD ( 2) C 4- C 5 117. RY ( 3) C 3 2.11 0.83 0.037 23. BD ( 2) C 4- C 5 178. RY ( 2) C 6 4.10 0.58 0.043 23. BD ( 2) C 4- C 5 185. RY ( 9) C 6 0.59 2.60 0.035 23. BD ( 2) C 4- C 5 223. RY ( 2) C 9 0.54 0.58 0.016 23. BD ( 2) C 4- C 5 311. RY ( 2) C 13 0.69 0.57 0.018 24. BD ( 1) C 4- H 19 46. BD*( 1) C 2- C 3 3.79 1.19 0.060 24. BD ( 1) C 4- H 19 49. BD*( 1) C 3- C 4 0.61 1.20 0.024 24. BD ( 1) C 4- H 19 50. BD*( 1) C 3- H 20 0.89 1.06 0.027 24. BD ( 1) C 4- H 19 51. BD*( 1) C 4- C 5 0.77 1.18 0.027 24. BD ( 1) C 4- H 19 54. BD*( 1) C 5- C 6 3.64 1.18 0.059 24. BD ( 1) C 4- H 19 115. RY ( 1) C 3 1.20 1.96 0.043 24. BD ( 1) C 4- H 19 161. RY ( 3) C 5 0.71 3.73 0.046 25. BD ( 1) C 5- C 6 43. BD*( 1) C 1- C 6 3.12 1.30 0.057 25. BD ( 1) C 5- C 6 45. BD*( 1) C 1- H 22 2.25 1.16 0.046 25. BD ( 1) C 5- C 6 51. BD*( 1) C 4- C 5 2.40 1.28 0.050 25. BD ( 1) C 5- C 6 53. BD*( 1) C 4- H 19 3.11 1.16 0.054 25. BD ( 1) C 5- C 6 55. BD*( 1) C 5- C 8 2.07 1.16 0.044 25. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 7 1.36 1.16 0.036 25. BD ( 1) C 5- C 6 57. BD*( 1) C 8- C 9 1.68 1.28 0.041 25. BD ( 1) C 5- C 6 71. RY ( 1) C 1 2.88 2.06 0.069 25. BD ( 1) C 5- C 6 72. RY ( 2) C 1 2.40 2.93 0.075 25. BD ( 1) C 5- C 6 74. RY ( 4) C 1 1.12 2.41 0.046 25. BD ( 1) C 5- C 6 137. RY ( 1) C 4 3.98 1.65 0.072 25. BD ( 1) C 5- C 6 140. RY ( 4) C 4 0.68 1.94 0.032 25. BD ( 1) C 5- C 6 174. RY (16) C 5 0.52 7.31 0.055 25. BD ( 1) C 5- C 6 175. RY (17) C 5 0.93 15.78 0.108 25. BD ( 1) C 5- C 6 179. RY ( 3) C 6 0.92 2.01 0.038 25. BD ( 1) C 5- C 6 181. RY ( 5) C 6 0.76 2.28 0.037 25. BD ( 1) C 5- C 6 191. RY (15) C 6 0.66 4.98 0.051 25. BD ( 1) C 5- C 6 194. RY (18) C 6 0.87 6.67 0.068 25. BD ( 1) C 5- C 6 198. RY (22) C 6 1.04 7.22 0.077 25. BD ( 1) C 5- C 6 204. RY ( 1) C 8 1.75 2.17 0.055 25. BD ( 1) C 5- C 6 205. RY ( 2) C 8 1.02 2.75 0.047 25. BD ( 1) C 5- C 6 310. RY ( 1) C 13 1.59 1.65 0.046 26. BD ( 1) C 5- C 8 43. BD*( 1) C 1- C 6 2.37 1.25 0.049 26. BD ( 1) C 5- C 8 49. BD*( 1) C 3- C 4 2.37 1.25 0.049 26. BD ( 1) C 5- C 8 51. BD*( 1) C 4- C 5 1.75 1.24 0.042 26. BD ( 1) C 5- C 8 54. BD*( 1) C 5- C 6 1.75 1.24 0.042 26. BD ( 1) C 5- C 8 57. BD*( 1) C 8- C 9 1.75 1.24 0.042 26. BD ( 1) C 5- C 8 58. BD*( 1) C 8- C 13 1.75 1.24 0.042 26. BD ( 1) C 5- C 8 60. BD*( 1) C 9- C 10 2.37 1.25 0.049 26. BD ( 1) C 5- C 8 68. BD*( 1) C 12- C 13 2.37 1.25 0.049 26. BD ( 1) C 5- C 8 137. RY ( 1) C 4 2.98 1.61 0.062 26. BD ( 1) C 5- C 8 177. RY ( 1) C 6 2.98 1.61 0.062 26. BD ( 1) C 5- C 8 222. RY ( 1) C 9 2.98 1.61 0.062 26. BD ( 1) C 5- C 8 310. RY ( 1) C 13 2.98 1.61 0.062 27. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 2 3.79 1.19 0.060 27. BD ( 1) C 6- H 7 43. BD*( 1) C 1- C 6 0.61 1.20 0.024 27. BD ( 1) C 6- H 7 45. BD*( 1) C 1- H 22 0.89 1.06 0.027 27. BD ( 1) C 6- H 7 51. BD*( 1) C 4- C 5 3.64 1.18 0.059 27. BD ( 1) C 6- H 7 54. BD*( 1) C 5- C 6 0.77 1.18 0.027 27. BD ( 1) C 6- H 7 71. RY ( 1) C 1 1.20 1.96 0.043 27. BD ( 1) C 6- H 7 161. RY ( 3) C 5 0.71 3.73 0.046 28. BD ( 1) C 8- C 9 54. BD*( 1) C 5- C 6 1.68 1.28 0.041 28. BD ( 1) C 8- C 9 55. BD*( 1) C 5- C 8 2.07 1.16 0.044 28. BD ( 1) C 8- C 9 58. BD*( 1) C 8- C 13 2.40 1.28 0.050 28. BD ( 1) C 8- C 9 60. BD*( 1) C 9- C 10 3.12 1.30 0.057 28. BD ( 1) C 8- C 9 62. BD*( 1) C 9- H 18 1.36 1.16 0.036 28. BD ( 1) C 8- C 9 64. BD*( 1) C 10- H 17 2.25 1.16 0.046 28. BD ( 1) C 8- C 9 70. BD*( 1) C 13- H 14 3.11 1.16 0.054 28. BD ( 1) C 8- C 9 137. RY ( 1) C 4 1.59 1.65 0.046 28. BD ( 1) C 8- C 9 159. RY ( 1) C 5 1.75 2.17 0.055 28. BD ( 1) C 8- C 9 160. RY ( 2) C 5 1.02 2.75 0.047 28. BD ( 1) C 8- C 9 219. RY (16) C 8 0.52 7.31 0.055 28. BD ( 1) C 8- C 9 220. RY (17) C 8 0.93 15.78 0.108 28. BD ( 1) C 8- C 9 224. RY ( 3) C 9 0.92 2.01 0.038 28. BD ( 1) C 8- C 9 226. RY ( 5) C 9 0.76 2.28 0.037 28. BD ( 1) C 8- C 9 236. RY (15) C 9 0.66 4.98 0.051 28. BD ( 1) C 8- C 9 239. RY (18) C 9 0.87 6.67 0.068 28. BD ( 1) C 8- C 9 243. RY (22) C 9 1.04 7.22 0.077 28. BD ( 1) C 8- C 9 244. RY ( 1) C 10 2.88 2.06 0.069 28. BD ( 1) C 8- C 9 245. RY ( 2) C 10 2.40 2.93 0.075 28. BD ( 1) C 8- C 9 247. RY ( 4) C 10 1.12 2.41 0.046 28. BD ( 1) C 8- C 9 310. RY ( 1) C 13 3.98 1.65 0.072 28. BD ( 1) C 8- C 9 313. RY ( 4) C 13 0.68 1.94 0.032 29. BD ( 1) C 8- C 13 51. BD*( 1) C 4- C 5 1.68 1.28 0.041 29. BD ( 1) C 8- C 13 55. BD*( 1) C 5- C 8 2.07 1.16 0.044 29. BD ( 1) C 8- C 13 57. BD*( 1) C 8- C 9 2.40 1.28 0.050 29. BD ( 1) C 8- C 13 62. BD*( 1) C 9- H 18 3.11 1.16 0.054 29. BD ( 1) C 8- C 13 68. BD*( 1) C 12- C 13 3.12 1.30 0.057 29. BD ( 1) C 8- C 13 69. BD*( 1) C 12- H 15 2.25 1.16 0.046 29. BD ( 1) C 8- C 13 70. BD*( 1) C 13- H 14 1.36 1.16 0.036 29. BD ( 1) C 8- C 13 159. RY ( 1) C 5 1.75 2.17 0.055 29. BD ( 1) C 8- C 13 160. RY ( 2) C 5 1.02 2.75 0.047 29. BD ( 1) C 8- C 13 177. RY ( 1) C 6 1.59 1.65 0.046 29. BD ( 1) C 8- C 13 219. RY (16) C 8 0.52 7.31 0.055 29. BD ( 1) C 8- C 13 220. RY (17) C 8 0.93 15.78 0.108 29. BD ( 1) C 8- C 13 222. RY ( 1) C 9 3.98 1.65 0.072 29. BD ( 1) C 8- C 13 225. RY ( 4) C 9 0.68 1.94 0.032 29. BD ( 1) C 8- C 13 288. RY ( 1) C 12 2.88 2.06 0.069 29. BD ( 1) C 8- C 13 289. RY ( 2) C 12 2.40 2.93 0.075 29. BD ( 1) C 8- C 13 291. RY ( 4) C 12 1.12 2.41 0.046 29. BD ( 1) C 8- C 13 312. RY ( 3) C 13 0.92 2.01 0.038 29. BD ( 1) C 8- C 13 314. RY ( 5) C 13 0.76 2.28 0.037 29. BD ( 1) C 8- C 13 324. RY (15) C 13 0.66 4.98 0.051 29. BD ( 1) C 8- C 13 327. RY (18) C 13 0.87 6.67 0.068 29. BD ( 1) C 8- C 13 331. RY (22) C 13 1.04 7.22 0.077 30. BD ( 2) C 8- C 13 52. BD*( 2) C 4- C 5 14.63 0.35 0.064 30. BD ( 2) C 8- C 13 61. BD*( 2) C 9- C 10 28.94 0.35 0.090 30. BD ( 2) C 8- C 13 66. BD*( 2) C 11- C 12 30.31 0.35 0.092 30. BD ( 2) C 8- C 13 138. RY ( 2) C 4 0.69 0.57 0.018 30. BD ( 2) C 8- C 13 178. RY ( 2) C 6 0.54 0.58 0.016 30. BD ( 2) C 8- C 13 223. RY ( 2) C 9 4.10 0.58 0.043 30. BD ( 2) C 8- C 13 230. RY ( 9) C 9 0.59 2.60 0.035 30. BD ( 2) C 8- C 13 290. RY ( 3) C 12 2.11 0.83 0.037 31. BD ( 1) C 9- C 10 55. BD*( 1) C 5- C 8 2.54 1.17 0.049 31. BD ( 1) C 9- C 10 57. BD*( 1) C 8- C 9 3.24 1.30 0.058 31. BD ( 1) C 9- C 10 62. BD*( 1) C 9- H 18 1.22 1.18 0.034 31. BD ( 1) C 9- C 10 63. BD*( 1) C 10- C 11 2.62 1.31 0.052 31. BD ( 1) C 9- C 10 64. BD*( 1) C 10- H 17 1.03 1.17 0.031 31. BD ( 1) C 9- C 10 67. BD*( 1) C 11- H 16 2.42 1.17 0.048 31. BD ( 1) C 9- C 10 205. RY ( 2) C 8 0.74 2.76 0.040 31. BD ( 1) C 9- C 10 207. RY ( 4) C 8 0.61 3.64 0.042 31. BD ( 1) C 9- C 10 266. RY ( 1) C 11 1.85 2.03 0.055 31. BD ( 1) C 9- C 10 268. RY ( 3) C 11 0.93 2.01 0.039 32. BD ( 2) C 9- C 10 59. BD*( 2) C 8- C 13 26.65 0.36 0.087 32. BD ( 2) C 9- C 10 66. BD*( 2) C 11- C 12 28.03 0.36 0.089 32. BD ( 2) C 9- C 10 267. RY ( 2) C 11 1.97 0.58 0.030 33. BD ( 1) C 9- H 18 57. BD*( 1) C 8- C 9 0.77 1.18 0.027 33. BD ( 1) C 9- H 18 58. BD*( 1) C 8- C 13 3.64 1.18 0.059 33. BD ( 1) C 9- H 18 60. BD*( 1) C 9- C 10 0.61 1.20 0.024 33. BD ( 1) C 9- H 18 63. BD*( 1) C 10- C 11 3.79 1.19 0.060 33. BD ( 1) C 9- H 18 64. BD*( 1) C 10- H 17 0.89 1.06 0.027 33. BD ( 1) C 9- H 18 206. RY ( 3) C 8 0.71 3.73 0.046 33. BD ( 1) C 9- H 18 244. RY ( 1) C 10 1.20 1.96 0.043 34. BD ( 1) C 10- C 11 60. BD*( 1) C 9- C 10 2.53 1.31 0.051 34. BD ( 1) C 10- C 11 62. BD*( 1) C 9- H 18 2.45 1.17 0.048 34. BD ( 1) C 10- C 11 64. BD*( 1) C 10- H 17 1.01 1.17 0.031 34. BD ( 1) C 10- C 11 65. BD*( 1) C 11- C 12 2.45 1.31 0.050 34. BD ( 1) C 10- C 11 67. BD*( 1) C 11- H 16 1.02 1.17 0.031 34. BD ( 1) C 10- C 11 69. BD*( 1) C 12- H 15 2.65 1.17 0.050 34. BD ( 1) C 10- C 11 222. RY ( 1) C 9 0.55 1.66 0.027 34. BD ( 1) C 10- C 11 224. RY ( 3) C 9 2.48 2.02 0.063 34. BD ( 1) C 10- C 11 288. RY ( 1) C 12 2.02 2.08 0.058 34. BD ( 1) C 10- C 11 289. RY ( 2) C 12 0.52 2.95 0.035 35. BD ( 1) C 10- H 17 57. BD*( 1) C 8- C 9 3.84 1.18 0.060 35. BD ( 1) C 10- H 17 60. BD*( 1) C 9- C 10 0.58 1.20 0.023 35. BD ( 1) C 10- H 17 62. BD*( 1) C 9- H 18 0.89 1.06 0.027 35. BD ( 1) C 10- H 17 63. BD*( 1) C 10- C 11 0.50 1.19 0.022 35. BD ( 1) C 10- H 17 65. BD*( 1) C 11- C 12 3.47 1.19 0.057 35. BD ( 1) C 10- H 17 67. BD*( 1) C 11- H 16 0.82 1.05 0.026 35. BD ( 1) C 10- H 17 222. RY ( 1) C 9 0.72 1.55 0.030 35. BD ( 1) C 10- H 17 228. RY ( 7) C 9 0.60 3.63 0.042 35. BD ( 1) C 10- H 17 266. RY ( 1) C 11 1.12 1.91 0.041 36. BD ( 1) C 11- C 12 63. BD*( 1) C 10- C 11 2.45 1.31 0.050 36. BD ( 1) C 11- C 12 64. BD*( 1) C 10- H 17 2.65 1.17 0.050 36. BD ( 1) C 11- C 12 67. BD*( 1) C 11- H 16 1.02 1.17 0.031 36. BD ( 1) C 11- C 12 68. BD*( 1) C 12- C 13 2.53 1.31 0.051 36. BD ( 1) C 11- C 12 69. BD*( 1) C 12- H 15 1.01 1.17 0.031 36. BD ( 1) C 11- C 12 70. BD*( 1) C 13- H 14 2.45 1.17 0.048 36. BD ( 1) C 11- C 12 244. RY ( 1) C 10 2.02 2.08 0.058 36. BD ( 1) C 11- C 12 245. RY ( 2) C 10 0.52 2.95 0.035 36. BD ( 1) C 11- C 12 310. RY ( 1) C 13 0.55 1.66 0.027 36. BD ( 1) C 11- C 12 312. RY ( 3) C 13 2.48 2.02 0.063 37. BD ( 2) C 11- C 12 59. BD*( 2) C 8- C 13 28.97 0.36 0.091 37. BD ( 2) C 11- C 12 61. BD*( 2) C 9- C 10 29.55 0.36 0.092 37. BD ( 2) C 11- C 12 248. RY ( 5) C 10 1.23 1.89 0.043 37. BD ( 2) C 11- C 12 315. RY ( 6) C 13 1.51 1.50 0.043 38. BD ( 1) C 11- H 16 60. BD*( 1) C 9- C 10 3.56 1.20 0.058 38. BD ( 1) C 11- H 16 63. BD*( 1) C 10- C 11 0.53 1.19 0.022 38. BD ( 1) C 11- H 16 64. BD*( 1) C 10- H 17 0.82 1.06 0.026 38. BD ( 1) C 11- H 16 65. BD*( 1) C 11- C 12 0.53 1.19 0.022 38. BD ( 1) C 11- H 16 68. BD*( 1) C 12- C 13 3.56 1.20 0.058 38. BD ( 1) C 11- H 16 69. BD*( 1) C 12- H 15 0.82 1.06 0.026 38. BD ( 1) C 11- H 16 244. RY ( 1) C 10 1.13 1.96 0.042 38. BD ( 1) C 11- H 16 288. RY ( 1) C 12 1.13 1.96 0.042 39. BD ( 1) C 12- C 13 55. BD*( 1) C 5- C 8 2.54 1.17 0.049 39. BD ( 1) C 12- C 13 58. BD*( 1) C 8- C 13 3.24 1.30 0.058 39. BD ( 1) C 12- C 13 65. BD*( 1) C 11- C 12 2.62 1.31 0.052 39. BD ( 1) C 12- C 13 67. BD*( 1) C 11- H 16 2.42 1.17 0.048 39. BD ( 1) C 12- C 13 69. BD*( 1) C 12- H 15 1.03 1.17 0.031 39. BD ( 1) C 12- C 13 70. BD*( 1) C 13- H 14 1.22 1.18 0.034 39. BD ( 1) C 12- C 13 205. RY ( 2) C 8 0.74 2.76 0.040 39. BD ( 1) C 12- C 13 207. RY ( 4) C 8 0.61 3.64 0.042 39. BD ( 1) C 12- C 13 266. RY ( 1) C 11 1.85 2.03 0.055 39. BD ( 1) C 12- C 13 268. RY ( 3) C 11 0.93 2.01 0.039 40. BD ( 1) C 12- H 15 58. BD*( 1) C 8- C 13 3.84 1.18 0.060 40. BD ( 1) C 12- H 15 63. BD*( 1) C 10- C 11 3.47 1.19 0.057 40. BD ( 1) C 12- H 15 65. BD*( 1) C 11- C 12 0.50 1.19 0.022 40. BD ( 1) C 12- H 15 67. BD*( 1) C 11- H 16 0.82 1.05 0.026 40. BD ( 1) C 12- H 15 68. BD*( 1) C 12- C 13 0.58 1.20 0.023 40. BD ( 1) C 12- H 15 70. BD*( 1) C 13- H 14 0.89 1.06 0.027 40. BD ( 1) C 12- H 15 266. RY ( 1) C 11 1.12 1.91 0.041 40. BD ( 1) C 12- H 15 310. RY ( 1) C 13 0.72 1.55 0.030 40. BD ( 1) C 12- H 15 316. RY ( 7) C 13 0.60 3.63 0.042 41. BD ( 1) C 13- H 14 57. BD*( 1) C 8- C 9 3.64 1.18 0.059 41. BD ( 1) C 13- H 14 58. BD*( 1) C 8- C 13 0.77 1.18 0.027 41. BD ( 1) C 13- H 14 65. BD*( 1) C 11- C 12 3.79 1.19 0.060 41. BD ( 1) C 13- H 14 68. BD*( 1) C 12- C 13 0.61 1.20 0.024 41. BD ( 1) C 13- H 14 69. BD*( 1) C 12- H 15 0.89 1.06 0.027 41. BD ( 1) C 13- H 14 206. RY ( 3) C 8 0.71 3.73 0.046 41. BD ( 1) C 13- H 14 288. RY ( 1) C 12 1.20 1.96 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C12H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.54388 2. CR ( 1) C 2 1.99999 -10.54290 3. CR ( 1) C 3 1.99999 -10.54388 4. CR ( 1) C 4 1.99999 -10.54396 5. CR ( 1) C 5 1.99999 -10.55852 6. CR ( 1) C 6 1.99999 -10.54396 7. CR ( 1) C 8 1.99999 -10.55852 8. CR ( 1) C 9 1.99999 -10.54396 9. CR ( 1) C 10 1.99999 -10.54388 10. CR ( 1) C 11 1.99999 -10.54290 11. CR ( 1) C 12 1.99999 -10.54388 12. CR ( 1) C 13 1.99999 -10.54396 13. BD ( 1) C 1- C 2 1.97837 -0.66905 50(v),43(g),179(v),46(g) 56(v),115(v),48(g),45(g) 177(v),116(v) 14. BD ( 1) C 1- C 6 1.97917 -0.67116 54(g),42(g),55(v),48(v) 93(v),56(g),45(g),95(v) 160(v),162(v) 15. BD ( 2) C 1- C 6 1.67403 -0.29455 47(v),52(v),94(v) 16. BD ( 1) C 1- H 22 1.98120 -0.55257 54(v),46(v),93(v),56(v) 48(v),177(v),183(v),43(g) 42(g) 17. BD ( 1) C 2- C 3 1.97837 -0.66905 45(v),49(g),139(v),42(g) 53(v),71(v),48(g),50(g) 137(v),72(v) 18. BD ( 2) C 2- C 3 1.65723 -0.29189 44(v),52(v),142(v),75(v) 19. BD ( 1) C 2- H 21 1.98158 -0.55387 43(v),49(v),71(v),115(v) 45(v),50(v),42(g),46(g) 20. BD ( 1) C 3- C 4 1.97917 -0.67116 51(g),46(g),55(v),48(v) 93(v),53(g),50(g),95(v) 160(v),162(v) 21. BD ( 1) C 3- H 20 1.98120 -0.55257 51(v),42(v),93(v),53(v) 48(v),137(v),143(v),49(g) 46(g) 22. BD ( 1) C 4- C 5 1.96599 -0.65543 177(v),49(g),56(v),115(v) 54(g),116(v),50(v),55(g) 204(v),58(v),222(r),53(g) 118(v),158(g),205(v),175(g) 139(g),154(g),141(g),180(v) 151(g),174(g) 23. BD ( 2) C 4- C 5 1.62526 -0.28481 47(v),44(v),59(v),178(v) 117(v),311(r),185(v),223(r) 24. BD ( 1) C 4- H 19 1.98018 -0.55454 46(v),54(v),115(v),50(v) 51(g),161(v),49(g) 25. BD ( 1) C 5- C 6 1.96599 -0.65543 137(v),43(g),53(v),71(v) 51(g),72(v),45(v),55(g) 204(v),57(v),310(r),56(g) 74(v),198(g),205(v),175(g) 179(g),194(g),181(g),140(v) 191(g),174(g) 26. BD ( 1) C 5- C 8 1.95358 -0.61207 137(v),177(v),222(v),310(v) 43(v),49(v),60(v),68(v) 51(g),54(g),57(g),58(g) 27. BD ( 1) C 6- H 7 1.98018 -0.55454 42(v),51(v),71(v),45(v) 54(g),161(v),43(g) 28. BD ( 1) C 8- C 9 1.96599 -0.65543 310(v),60(g),70(v),244(v) 58(g),245(v),64(v),55(g) 159(v),54(v),137(r),62(g) 247(v),243(g),160(v),220(g) 224(g),239(g),226(g),313(v) 236(g),219(g) 29. BD ( 1) C 8- C 13 1.96599 -0.65543 222(v),68(g),62(v),288(v) 57(g),289(v),69(v),55(g) 159(v),51(v),177(r),70(g) 291(v),331(g),160(v),220(g) 312(g),327(g),314(g),225(v) 324(g),219(g) 30. BD ( 2) C 8- C 13 1.62526 -0.28481 66(v),61(v),52(v),223(v) 290(v),138(r),230(v),178(r) 31. BD ( 1) C 9- C 10 1.97917 -0.67116 57(g),63(g),55(v),67(v) 266(v),62(g),64(g),268(v) 205(v),207(v) 32. BD ( 2) C 9- C 10 1.67403 -0.29455 66(v),59(v),267(v) 33. BD ( 1) C 9- H 18 1.98018 -0.55454 63(v),58(v),244(v),64(v) 57(g),206(v),60(g) 34. BD ( 1) C 10- C 11 1.97837 -0.66905 69(v),60(g),224(v),65(g) 62(v),288(v),67(g),64(g) 222(v),289(v) 35. BD ( 1) C 10- H 17 1.98120 -0.55257 57(v),65(v),266(v),62(v) 67(v),222(v),228(v),60(g) 63(g) 36. BD ( 1) C 11- C 12 1.97837 -0.66905 64(v),68(g),312(v),63(g) 70(v),244(v),67(g),69(g) 310(v),245(v) 37. BD ( 2) C 11- C 12 1.65723 -0.29189 61(v),59(v),315(v),248(v) 38. BD ( 1) C 11- H 16 1.98158 -0.55387 60(v),68(v),244(v),288(v) 64(v),69(v),63(g),65(g) 39. BD ( 1) C 12- C 13 1.97917 -0.67116 58(g),65(g),55(v),67(v) 266(v),70(g),69(g),268(v) 205(v),207(v) 40. BD ( 1) C 12- H 15 1.98120 -0.55257 58(v),63(v),266(v),70(v) 67(v),310(v),316(v),68(g) 65(g) 41. BD ( 1) C 13- H 14 1.98018 -0.55454 65(v),57(v),288(v),69(v) 58(g),206(v),68(g) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.01622 0.63699 43. BD*( 1) C 1- C 6 0.01542 0.64268 44. BD*( 2) C 1- C 6 0.32549 0.06445 45. BD*( 1) C 1- H 22 0.01405 0.50116 46. BD*( 1) C 2- C 3 0.01622 0.63699 47. BD*( 2) C 2- C 3 0.33671 0.06393 48. BD*( 1) C 2- H 21 0.01405 0.50226 49. BD*( 1) C 3- C 4 0.01542 0.64268 50. BD*( 1) C 3- H 20 0.01405 0.50116 51. BD*( 1) C 4- C 5 0.02028 0.62864 52. BD*( 2) C 4- C 5 0.35653 0.06545 53. BD*( 1) C 4- H 19 0.01550 0.50503 54. BD*( 1) C 5- C 6 0.02028 0.62864 55. BD*( 1) C 5- C 8 0.02691 0.50305 56. BD*( 1) C 6- H 7 0.01550 0.50503 57. BD*( 1) C 8- C 9 0.02028 0.62864 58. BD*( 1) C 8- C 13 0.02028 0.62864 59. BD*( 2) C 8- C 13 0.35653 0.06545 60. BD*( 1) C 9- C 10 0.01542 0.64268 61. BD*( 2) C 9- C 10 0.32549 0.06445 62. BD*( 1) C 9- H 18 0.01550 0.50503 63. BD*( 1) C 10- C 11 0.01622 0.63699 64. BD*( 1) C 10- H 17 0.01405 0.50116 65. BD*( 1) C 11- C 12 0.01622 0.63699 66. BD*( 2) C 11- C 12 0.33671 0.06393 67. BD*( 1) C 11- H 16 0.01405 0.50226 68. BD*( 1) C 12- C 13 0.01542 0.64268 69. BD*( 1) C 12- H 15 0.01405 0.50116 70. BD*( 1) C 13- H 14 0.01550 0.50503 71. RY ( 1) C 1 0.00660 1.40809 72. RY ( 2) C 1 0.00129 2.27774 73. RY ( 3) C 1 0.00123 0.62944 74. RY ( 4) C 1 0.00074 1.75188 75. RY ( 5) C 1 0.00059 1.59655 76. RY ( 6) C 1 0.00037 2.25710 77. RY ( 7) C 1 0.00023 2.99687 78. RY ( 8) C 1 0.00011 2.67320 79. RY ( 9) C 1 0.00006 3.64942 80. RY (10) C 1 0.00002 5.45821 81. RY (11) C 1 0.00002 2.09703 82. RY (12) C 1 0.00001 3.03499 83. RY (13) C 1 0.00001 2.93991 84. RY (14) C 1 0.00000 2.76511 85. RY (15) C 1 0.00000 3.66549 86. RY (16) C 1 0.00000 3.45607 87. RY (17) C 1 0.00000 1.61495 88. RY (18) C 1 0.00000 1.63716 89. RY (19) C 1 0.00000 3.29336 90. RY (20) C 1 0.00000 1.80858 91. RY (21) C 1 0.00000 3.80469 92. RY (22) C 1 0.00000 8.48778 93. RY ( 1) C 2 0.00575 1.35475 94. RY ( 2) C 2 0.00201 0.28246 95. RY ( 3) C 2 0.00154 1.33944 96. RY ( 4) C 2 0.00069 1.84000 97. RY ( 5) C 2 0.00043 1.67515 98. RY ( 6) C 2 0.00042 2.46640 99. RY ( 7) C 2 0.00012 3.33084 100. RY ( 8) C 2 0.00010 2.00937 101. RY ( 9) C 2 0.00008 3.17443 102. RY (10) C 2 0.00007 0.58105 103. RY (11) C 2 0.00001 5.03528 104. RY (12) C 2 0.00001 2.98718 105. RY (13) C 2 0.00000 1.72198 106. RY (14) C 2 0.00000 2.75689 107. RY (15) C 2 0.00000 3.64502 108. RY (16) C 2 0.00000 2.78469 109. RY (17) C 2 0.00000 2.06498 110. RY (18) C 2 0.00000 1.26582 111. RY (19) C 2 0.00000 3.23295 112. RY (20) C 2 0.00000 4.72349 113. RY (21) C 2 0.00000 5.41640 114. RY (22) C 2 0.00000 14.02400 115. RY ( 1) C 3 0.00660 1.40809 116. RY ( 2) C 3 0.00129 2.27774 117. RY ( 3) C 3 0.00113 0.54821 118. RY ( 4) C 3 0.00074 1.75188 119. RY ( 5) C 3 0.00064 1.68348 120. RY ( 6) C 3 0.00037 2.25710 121. RY ( 7) C 3 0.00023 2.99687 122. RY ( 8) C 3 0.00011 2.67320 123. RY ( 9) C 3 0.00006 3.64942 124. RY (10) C 3 0.00002 5.45820 125. RY (11) C 3 0.00002 2.09183 126. RY (12) C 3 0.00001 3.03500 127. RY (13) C 3 0.00001 2.93993 128. RY (14) C 3 0.00000 2.76508 129. RY (15) C 3 0.00000 1.61426 130. RY (16) C 3 0.00000 3.66539 131. RY (17) C 3 0.00000 3.45600 132. RY (18) C 3 0.00000 1.66808 133. RY (19) C 3 0.00000 3.26243 134. RY (20) C 3 0.00000 3.80467 135. RY (21) C 3 0.00000 1.80860 136. RY (22) C 3 0.00000 8.48798 137. RY ( 1) C 4 0.01356 0.99330 138. RY ( 2) C 4 0.00845 0.28936 139. RY ( 3) C 4 0.00343 1.35345 140. RY ( 4) C 4 0.00109 1.28166 141. RY ( 5) C 4 0.00078 1.62222 142. RY ( 6) C 4 0.00042 1.21139 143. RY ( 7) C 4 0.00024 3.07987 144. RY ( 8) C 4 0.00014 2.17765 145. RY ( 9) C 4 0.00009 2.36097 146. RY (10) C 4 0.00005 2.79857 147. RY (11) C 4 0.00004 2.53887 148. RY (12) C 4 0.00002 3.91952 149. RY (13) C 4 0.00001 3.86128 150. RY (14) C 4 0.00001 1.05185 151. RY (15) C 4 0.00001 4.32311 152. RY (16) C 4 0.00001 5.37001 153. RY (17) C 4 0.00000 1.66642 154. RY (18) C 4 0.00000 6.01345 155. RY (19) C 4 0.00000 2.92723 156. RY (20) C 4 0.00000 3.32017 157. RY (21) C 4 0.00000 4.45193 158. RY (22) C 4 0.00000 6.56533 159. RY ( 1) C 5 0.00270 1.51670 160. RY ( 2) C 5 0.00229 2.09177 161. RY ( 3) C 5 0.00120 3.17553 162. RY ( 4) C 5 0.00113 2.97185 163. RY ( 5) C 5 0.00051 2.36080 164. RY ( 6) C 5 0.00044 2.79731 165. RY ( 7) C 5 0.00041 2.01685 166. RY ( 8) C 5 0.00029 2.06583 167. RY ( 9) C 5 0.00009 3.44580 168. RY (10) C 5 0.00006 3.01779 169. RY (11) C 5 0.00004 2.48557 170. RY (12) C 5 0.00003 3.40302 171. RY (13) C 5 0.00002 2.27957 172. RY (14) C 5 0.00001 2.86778 173. RY (15) C 5 0.00001 0.93752 174. RY (16) C 5 0.00000 6.65246 175. RY (17) C 5 0.00000 15.12852 176. RY (18) C 5 0.00000 2.88348 177. RY ( 1) C 6 0.01356 0.99330 178. RY ( 2) C 6 0.00748 0.29156 179. RY ( 3) C 6 0.00343 1.35345 180. RY ( 4) C 6 0.00109 1.28166 181. RY ( 5) C 6 0.00078 1.62222 182. RY ( 6) C 6 0.00045 1.25594 183. RY ( 7) C 6 0.00024 3.07987 184. RY ( 8) C 6 0.00014 2.17765 185. RY ( 9) C 6 0.00010 2.31967 186. RY (10) C 6 0.00005 2.79857 187. RY (11) C 6 0.00004 2.53887 188. RY (12) C 6 0.00002 3.91952 189. RY (13) C 6 0.00001 3.86128 190. RY (14) C 6 0.00001 1.05061 191. RY (15) C 6 0.00001 4.32310 192. RY (16) C 6 0.00001 5.37001 193. RY (17) C 6 0.00000 1.66394 194. RY (18) C 6 0.00000 6.01337 195. RY (19) C 6 0.00000 2.92907 196. RY (20) C 6 0.00000 3.31832 197. RY (21) C 6 0.00000 4.45186 198. RY (22) C 6 0.00000 6.56548 199. RY ( 1) H 7 0.00176 0.86841 200. RY ( 2) H 7 0.00018 1.85130 201. RY ( 3) H 7 0.00016 2.52384 202. RY ( 4) H 7 0.00009 2.35051 203. RY ( 5) H 7 0.00006 2.35147 204. RY ( 1) C 8 0.00270 1.51670 205. RY ( 2) C 8 0.00229 2.09177 206. RY ( 3) C 8 0.00120 3.17553 207. RY ( 4) C 8 0.00113 2.97185 208. RY ( 5) C 8 0.00051 2.36080 209. RY ( 6) C 8 0.00044 2.79731 210. RY ( 7) C 8 0.00041 2.01685 211. RY ( 8) C 8 0.00029 2.06583 212. RY ( 9) C 8 0.00009 3.44580 213. RY (10) C 8 0.00006 3.01779 214. RY (11) C 8 0.00004 2.48557 215. RY (12) C 8 0.00003 3.40302 216. RY (13) C 8 0.00002 2.27957 217. RY (14) C 8 0.00001 2.86778 218. RY (15) C 8 0.00001 0.93752 219. RY (16) C 8 0.00000 6.65246 220. RY (17) C 8 0.00000 15.12853 221. RY (18) C 8 0.00000 2.88348 222. RY ( 1) C 9 0.01356 0.99330 223. RY ( 2) C 9 0.00748 0.29156 224. RY ( 3) C 9 0.00343 1.35345 225. RY ( 4) C 9 0.00109 1.28166 226. RY ( 5) C 9 0.00078 1.62222 227. RY ( 6) C 9 0.00045 1.25594 228. RY ( 7) C 9 0.00024 3.07987 229. RY ( 8) C 9 0.00014 2.17765 230. RY ( 9) C 9 0.00010 2.31967 231. RY (10) C 9 0.00005 2.79857 232. RY (11) C 9 0.00004 2.53887 233. RY (12) C 9 0.00002 3.91951 234. RY (13) C 9 0.00001 3.86128 235. RY (14) C 9 0.00001 1.05061 236. RY (15) C 9 0.00001 4.32311 237. RY (16) C 9 0.00001 5.37002 238. RY (17) C 9 0.00000 1.66394 239. RY (18) C 9 0.00000 6.01339 240. RY (19) C 9 0.00000 2.92907 241. RY (20) C 9 0.00000 3.31832 242. RY (21) C 9 0.00000 4.45206 243. RY (22) C 9 0.00000 6.56524 244. RY ( 1) C 10 0.00660 1.40809 245. RY ( 2) C 10 0.00129 2.27774 246. RY ( 3) C 10 0.00123 0.62944 247. RY ( 4) C 10 0.00074 1.75188 248. RY ( 5) C 10 0.00059 1.59655 249. RY ( 6) C 10 0.00037 2.25710 250. RY ( 7) C 10 0.00023 2.99687 251. RY ( 8) C 10 0.00011 2.67320 252. RY ( 9) C 10 0.00006 3.64942 253. RY (10) C 10 0.00002 5.45821 254. RY (11) C 10 0.00002 2.09703 255. RY (12) C 10 0.00001 3.03499 256. RY (13) C 10 0.00001 2.93993 257. RY (14) C 10 0.00000 2.76509 258. RY (15) C 10 0.00000 3.66546 259. RY (16) C 10 0.00000 3.45607 260. RY (17) C 10 0.00000 1.61495 261. RY (18) C 10 0.00000 1.63716 262. RY (19) C 10 0.00000 3.29336 263. RY (20) C 10 0.00000 1.80858 264. RY (21) C 10 0.00000 3.80467 265. RY (22) C 10 0.00000 8.48782 266. RY ( 1) C 11 0.00575 1.35475 267. RY ( 2) C 11 0.00201 0.28246 268. RY ( 3) C 11 0.00154 1.33944 269. RY ( 4) C 11 0.00069 1.84000 270. RY ( 5) C 11 0.00043 1.67515 271. RY ( 6) C 11 0.00042 2.46640 272. RY ( 7) C 11 0.00012 3.33084 273. RY ( 8) C 11 0.00010 2.00937 274. RY ( 9) C 11 0.00008 3.17443 275. RY (10) C 11 0.00007 0.58105 276. RY (11) C 11 0.00001 5.03528 277. RY (12) C 11 0.00001 2.98718 278. RY (13) C 11 0.00000 1.72198 279. RY (14) C 11 0.00000 2.75689 280. RY (15) C 11 0.00000 3.64502 281. RY (16) C 11 0.00000 2.78469 282. RY (17) C 11 0.00000 2.06498 283. RY (18) C 11 0.00000 1.26582 284. RY (19) C 11 0.00000 3.23295 285. RY (20) C 11 0.00000 4.72365 286. RY (21) C 11 0.00000 5.41640 287. RY (22) C 11 0.00000 14.02384 288. RY ( 1) C 12 0.00660 1.40809 289. RY ( 2) C 12 0.00129 2.27774 290. RY ( 3) C 12 0.00113 0.54821 291. RY ( 4) C 12 0.00074 1.75188 292. RY ( 5) C 12 0.00064 1.68348 293. RY ( 6) C 12 0.00037 2.25710 294. RY ( 7) C 12 0.00023 2.99687 295. RY ( 8) C 12 0.00011 2.67320 296. RY ( 9) C 12 0.00006 3.64941 297. RY (10) C 12 0.00002 5.45820 298. RY (11) C 12 0.00002 2.09183 299. RY (12) C 12 0.00001 3.03499 300. RY (13) C 12 0.00001 2.93992 301. RY (14) C 12 0.00000 2.76509 302. RY (15) C 12 0.00000 1.61426 303. RY (16) C 12 0.00000 3.66541 304. RY (17) C 12 0.00000 3.45601 305. RY (18) C 12 0.00000 1.66809 306. RY (19) C 12 0.00000 3.26243 307. RY (20) C 12 0.00000 3.80467 308. RY (21) C 12 0.00000 1.80859 309. RY (22) C 12 0.00000 8.48795 310. RY ( 1) C 13 0.01356 0.99330 311. RY ( 2) C 13 0.00845 0.28936 312. RY ( 3) C 13 0.00343 1.35345 313. RY ( 4) C 13 0.00109 1.28166 314. RY ( 5) C 13 0.00078 1.62222 315. RY ( 6) C 13 0.00042 1.21139 316. RY ( 7) C 13 0.00024 3.07987 317. RY ( 8) C 13 0.00014 2.17765 318. RY ( 9) C 13 0.00009 2.36097 319. RY (10) C 13 0.00005 2.79857 320. RY (11) C 13 0.00004 2.53887 321. RY (12) C 13 0.00002 3.91951 322. RY (13) C 13 0.00001 3.86128 323. RY (14) C 13 0.00001 1.05185 324. RY (15) C 13 0.00001 4.32310 325. RY (16) C 13 0.00001 5.37003 326. RY (17) C 13 0.00000 1.66642 327. RY (18) C 13 0.00000 6.01349 328. RY (19) C 13 0.00000 2.92723 329. RY (20) C 13 0.00000 3.32017 330. RY (21) C 13 0.00000 4.45218 331. RY (22) C 13 0.00000 6.56503 332. RY ( 1) H 14 0.00176 0.86841 333. RY ( 2) H 14 0.00018 1.85130 334. RY ( 3) H 14 0.00016 2.52384 335. RY ( 4) H 14 0.00009 2.35051 336. RY ( 5) H 14 0.00006 2.35147 337. RY ( 1) H 15 0.00060 1.42706 338. RY ( 2) H 15 0.00012 2.31913 339. RY ( 3) H 15 0.00008 1.84709 340. RY ( 4) H 15 0.00005 2.28053 341. RY ( 5) H 15 0.00003 2.22024 342. RY ( 1) H 16 0.00080 1.13041 343. RY ( 2) H 16 0.00017 2.46975 344. RY ( 3) H 16 0.00007 1.83672 345. RY ( 4) H 16 0.00006 2.28420 346. RY ( 5) H 16 0.00002 2.15927 347. RY ( 1) H 17 0.00060 1.42706 348. RY ( 2) H 17 0.00012 2.31913 349. RY ( 3) H 17 0.00008 1.84709 350. RY ( 4) H 17 0.00005 2.28053 351. RY ( 5) H 17 0.00003 2.22024 352. RY ( 1) H 18 0.00176 0.86841 353. RY ( 2) H 18 0.00018 1.85130 354. RY ( 3) H 18 0.00016 2.52384 355. RY ( 4) H 18 0.00009 2.35051 356. RY ( 5) H 18 0.00006 2.35147 357. RY ( 1) H 19 0.00176 0.86841 358. RY ( 2) H 19 0.00018 1.85130 359. RY ( 3) H 19 0.00016 2.52384 360. RY ( 4) H 19 0.00009 2.35051 361. RY ( 5) H 19 0.00006 2.35147 362. RY ( 1) H 20 0.00060 1.42706 363. RY ( 2) H 20 0.00012 2.31913 364. RY ( 3) H 20 0.00008 1.84709 365. RY ( 4) H 20 0.00005 2.28053 366. RY ( 5) H 20 0.00003 2.22024 367. RY ( 1) H 21 0.00080 1.13041 368. RY ( 2) H 21 0.00017 2.46975 369. RY ( 3) H 21 0.00007 1.83672 370. RY ( 4) H 21 0.00006 2.28420 371. RY ( 5) H 21 0.00002 2.15927 372. RY ( 1) H 22 0.00060 1.42706 373. RY ( 2) H 22 0.00012 2.31913 374. RY ( 3) H 22 0.00008 1.84709 375. RY ( 4) H 22 0.00005 2.28053 376. RY ( 5) H 22 0.00003 2.22024 ------------------------------- Total Lewis 79.36935 ( 96.7919%) Valence non-Lewis 2.41836 ( 2.9492%) Rydberg non-Lewis 0.21229 ( 0.2589%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 6178005 words of 99544724 available 206 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 76 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.41 above minimum (rhomin=2.63065) Initial loops searched 234 bonding pattern(s); 4 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 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Reference 1: rho*=2.63065, f(w)=0.96143 converged after 49 iterations Reference 2: rho*=2.63065, f(w)=0.96143 converged after 49 iterations Reference 3: rho*=2.63065, f(w)=0.96143 converged after 49 iterations Reference 4: rho*=2.63065, f(w)=0.96143 converged after 49 iterations Multi-ref( 4): D(W)=0.03347, F(W)=0.37881 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.25000 2.63065 0.06195 0.96143 0.97671 0.97671 2 0.25000 2.63065 0.06195 0.96143 0.97671 0.97671 3 0.25000 2.63065 0.06195 0.96143 0.97671 0.97671 4 0.25000 2.63065 0.06195 0.96143 0.97671 0.97671 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 2 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 0 0 0 1 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 11. C 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 13. C 0 0 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 19. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 ---- --- --- --- --- --- 1. C 0 0 0 0 1 2. C 0 0 0 1 0 3. C 0 0 1 0 0 4. C 0 1 0 0 0 5. C 0 0 0 0 0 6. C 0 0 0 0 0 7. H 0 0 0 0 0 8. C 0 0 0 0 0 9. C 1 0 0 0 0 10. C 0 0 0 0 0 11. C 0 0 0 0 0 12. C 0 0 0 0 0 13. C 0 0 0 0 0 14. H 0 0 0 0 0 15. H 0 0 0 0 0 16. H 0 0 0 0 0 17. H 0 0 0 0 0 18. H 0 0 0 0 0 19. H 0 0 0 0 0 20. H 0 0 0 0 0 21. H 0 0 0 0 0 22. H 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 15.77 2* 15.77 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13) 3* 15.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 4* 15.77 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13) 5 0.93 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 6 0.93 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 7 0.93 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2 8 0.93 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 9 0.71 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 10 0.71 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 11 0.71 ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 5 12 0.71 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 13 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 14 0.40 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 15 0.40 ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 12 16 0.40 ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 10 17 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 3 18 0.40 ( C 1- C 6), ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 1 19 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 12 20 0.40 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 10 21 0.31 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 22 0.31 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 23 0.31 ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 24 0.31 ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 9 25 0.31 ( C 1- C 6), ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 26 0.31 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 27 0.31 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 28 0.31 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, ( C 12- C 13), C 9 29 0.23 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 30 0.23 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 4 31 0.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9 32 0.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 6 33 0.20 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9 34 0.20 ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 4 35 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 36 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 6 37 0.11 ( C 2- C 3), C 3- C 4, ( C 4- H 19), C 2 38 0.11 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 39 0.11 C 9- C 10, ( C 9- H 18), ( C 10- C 11), C 11 40 0.11 ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 41 0.11 ( C 2- C 3), C 3- C 4, ( C 4- H 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2 42 0.11 ( C 1- C 2), C 1- C 6, ( C 6- H 7), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2 43 0.11 ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 9- H 18), ( C 10- C 11), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 11 44 0.11 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 13- H 14), C 11 45 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 19), C 5- C 6, C 2 46 0.11 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 47 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- H 18), ( C 10- C 11), C 11 48 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 49 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 19), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2 50 0.11 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2 51 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 9- H 18), ( C 10- C 11), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 11 52 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 13- H 14), C 11 53 0.10 C 1- C 2, ( C 1- H 22), ( C 2- C 3), C 3 54 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 20), C 1 55 0.10 C 10- C 11, ( C 10- H 17), ( C 11- C 12), C 12 56 0.10 ( C 10- C 11), C 11- C 12, ( C 12- H 15), C 10 57 0.10 C 1- C 2, ( C 1- H 22), ( C 2- C 3), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 3 58 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 20), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 1 59 0.10 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- H 17), ( C 12- C 13), C 12 60 0.10 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), C 10 61 0.10 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 22), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 62 0.10 ( C 1- C 6), C 3- C 4, ( C 3- H 20), ( C 4- C 5), C 5- C 6, C 1 63 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 10- C 11, ( C 10- H 17), ( C 11- C 12), C 12 64 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- H 15), C 10 65 0.10 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 22), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 3 66 0.10 ( C 1- C 6), C 3- C 4, ( C 3- H 20), ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 1 67 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- H 17), ( C 12- C 13), C 12 68 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), C 10 69-448 19.62 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0232 1.4756 0.0000 0.0000 0.0000 1.4968 0.0000 0.0000 0.0000 c --- 1.4583 0.0000 0.0000 0.0000 1.4602 0.0000 0.0000 0.0000 i --- 0.0173 0.0000 0.0000 0.0000 0.0366 0.0000 0.0000 0.0000 2. C t 1.4756 0.0354 1.4756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4583 --- 1.4583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0173 --- 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4756 0.0232 1.4968 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4583 --- 1.4602 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0173 --- 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4968 0.0296 1.4603 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4602 --- 1.4216 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0366 --- 0.0387 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4603 0.0407 1.4603 0.0000 0.9834 0.0000 c 0.0000 0.0000 0.0000 1.4216 --- 1.4216 0.0000 0.9642 0.0000 i 0.0000 0.0000 0.0000 0.0387 --- 0.0387 0.0000 0.0192 0.0000 6. C t 1.4968 0.0000 0.0000 0.0000 1.4603 0.0296 0.9824 0.0000 0.0000 c 1.4602 0.0000 0.0000 0.0000 1.4216 --- 0.7757 0.0000 0.0000 i 0.0366 0.0000 0.0000 0.0000 0.0387 --- 0.2066 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 0.0096 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7757 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2066 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0407 1.4603 c 0.0000 0.0000 0.0000 0.0000 0.9642 0.0000 0.0000 --- 1.4216 i 0.0000 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 --- 0.0387 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4603 0.0296 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4216 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0387 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4968 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4602 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 11. 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 12. 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 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4603 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4216 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0387 0.0000 14. 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 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 0.0000 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 17. 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 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7757 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2066 19. H t 0.0000 0.0000 0.0000 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7757 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2066 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2109 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 0.0000 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 2. 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 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 0.0000 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 5. 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 6. 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 7. 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 8. C t 0.0000 0.0000 0.0000 1.4603 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4216 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.4968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 c 1.4602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7757 i 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2066 10. C t 0.0232 1.4756 0.0000 0.0000 0.0000 0.0000 0.0000 0.9837 0.0000 c --- 1.4583 0.0000 0.0000 0.0000 0.0000 0.0000 0.7728 0.0000 i --- 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.2109 0.0000 11. C t 1.4756 0.0354 1.4756 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 c 1.4583 --- 1.4583 0.0000 0.0000 0.0000 0.7723 0.0000 0.0000 i 0.0173 --- 0.0173 0.0000 0.0000 0.0000 0.2112 0.0000 0.0000 12. C t 0.0000 1.4756 0.0232 1.4968 0.0000 0.9837 0.0000 0.0000 0.0000 c 0.0000 1.4583 --- 1.4602 0.0000 0.7728 0.0000 0.0000 0.0000 i 0.0000 0.0173 --- 0.0366 0.0000 0.2109 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.4968 0.0296 0.9824 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4602 --- 0.7757 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0366 --- 0.2066 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9824 0.0096 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7757 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2066 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9837 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7728 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2109 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 c 0.0000 0.7723 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2112 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 c 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2109 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 0.0096 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 20. 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 21. 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 22. 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 20 21 22 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9837 c 0.0000 0.0000 0.0000 0.7728 i 0.0000 0.0000 0.0000 0.2109 2. C t 0.0000 0.0000 0.9835 0.0000 c 0.0000 0.0000 0.7723 0.0000 i 0.0000 0.0000 0.2112 0.0000 3. C t 0.0000 0.9837 0.0000 0.0000 c 0.0000 0.7728 0.0000 0.0000 i 0.0000 0.2109 0.0000 0.0000 4. C t 0.9824 0.0000 0.0000 0.0000 c 0.7757 0.0000 0.0000 0.0000 i 0.2066 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 19. H t 0.0096 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 20. H t 0.0000 0.0088 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 21. H t 0.0000 0.0000 0.0088 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 22. H t 0.0000 0.0000 0.0000 0.0088 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9561 3.6913 0.2648 2. C 3.9348 3.6890 0.2458 3. C 3.9561 3.6913 0.2648 4. C 3.9395 3.6576 0.2820 5. C 3.9040 3.8075 0.0965 6. C 3.9395 3.6576 0.2820 7. H 0.9824 0.7757 0.2066 8. C 3.9040 3.8075 0.0965 9. C 3.9395 3.6576 0.2820 10. C 3.9561 3.6913 0.2648 11. C 3.9348 3.6890 0.2458 12. C 3.9561 3.6913 0.2648 13. C 3.9395 3.6576 0.2820 14. H 0.9824 0.7757 0.2066 15. H 0.9837 0.7728 0.2109 16. H 0.9835 0.7723 0.2112 17. H 0.9837 0.7728 0.2109 18. H 0.9824 0.7757 0.2066 19. H 0.9824 0.7757 0.2066 20. H 0.9837 0.7728 0.2109 21. H 0.9835 0.7723 0.2112 22. H 0.9837 0.7728 0.2109 $NRTSTR STR ! Wgt = 15.77% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt = 15.77% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt = 15.77% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 D 5 6 S 5 8 S 6 7 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt = 15.77% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 D 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END $END Maximum scratch memory used by NBO was 6392704 words Maximum scratch memory used by G09NBO was 816226 words Read Unf file /scratch/webmo-13362/125029/Gau-21975.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 1. Biphenyl (0° Dihedral) NAtoms= 22 NBasis= 384 NBsUse= 380 ICharg= 0 Multip= 1 NE= 82 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= 22 LenBuf= 4000 N= 22 0 0 0 0 Recovered energy= -463.227269174 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\31-May -2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\1. Biphenyl (0° Dihedral)\\0,1\C\C,1,1.387157091\C,2,1.38 7157091,1,118.9258205\C,3,1.386529387,2,120.456055,1,0.,0\C,4,1.398591 062,3,121.557263,2,0.,0\C,1,1.386529387,2,120.456055,3,0.,0\H,6,1.0804 2991,1,117.9124117,2,180.,0\C,5,1.49248,6,121.4762283,1,180.,0\C,8,1.3 98591062,5,121.4762283,6,180.,0\C,9,1.386529387,8,121.557263,5,180.,0\ C,10,1.387157091,9,120.456055,8,0.,0\C,11,1.387157091,10,118.9258205,9 ,0.,0\C,12,1.386529387,11,120.456055,10,0.,0\H,13,1.08042991,12,117.91 24117,11,180.,0\H,12,1.082906582,11,120.1256805,10,180.,0\H,11,1.08242 6,10,120.5370898,9,180.,0\H,10,1.082906582,9,119.4182645,8,180.,0\H,9, 1.08042991,8,120.5303253,13,180.,0\H,4,1.08042991,5,120.5303253,6,180. ,0\H,3,1.082906582,4,119.4182645,5,180.,0\H,2,1.082426,1,120.5370898,6 ,180.,0\H,1,1.082906582,2,120.1256805,3,180.,0\\Version=EM64L-G09RevD. 01\State=1-AG\HF=-463.2272692\RMSD=7.814e-09\Dipole=0.,0.,0.\Quadrupol e=4.1121898,-8.208512,4.0963222,0.,-0.0143567,0.\PG=D02H [C2"(H1C1C1.C 1C1H1),SG(C8H8)]\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 22 minutes 37.7 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:27:41 2017.