Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/422293/Gau-881114.inp" -scrdir="/scratch/webmo-1704971/422293/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 881115. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Oct-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C8H12 ----- 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 6 B7 1 A6 2 D5 0 C 3 B8 2 A7 1 D6 0 H 9 B9 3 A8 2 D7 0 H 9 B10 3 A9 2 D8 0 H 8 B11 6 A10 1 D9 0 H 8 B12 6 A11 1 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.55271 B2 1.55197 B3 1.50893 B4 1.33312 B5 1.55197 B6 1.09124 B7 1.55197 B8 1.55197 B9 1.09375 B10 1.09156 B11 1.09156 B12 1.09375 B13 1.08413 B14 1.08413 B15 1.09124 B16 1.09375 B17 1.09156 B18 1.09156 B19 1.09375 A1 109.2616 A2 108.06386 A3 114.33392 A4 109.2616 A5 110.41975 A6 107.64691 A7 107.64691 A8 109.23533 A9 109.64605 A10 109.64605 A11 109.23533 A12 123.82955 A13 121.83653 A14 110.41975 A15 110.87726 A16 110.79172 A17 110.79172 A18 110.87726 D1 -55.03415 D2 58.10854 D3 0. D4 177.94167 D5 -61.45406 D6 61.45406 D7 59.99564 D8 176.9443 D9 -176.9443 D10 -59.99564 D11 180. D12 -121.89146 D13 -177.94167 D14 120.45003 D15 -120.90637 D16 120.90637 D17 -120.45003 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 1.552710 3 6 0 1.465093 0.000000 2.064676 4 6 0 2.177990 -1.175610 1.442916 5 6 0 2.177990 -1.175610 0.109794 6 6 0 1.465093 0.000000 -0.511966 7 1 0 1.487367 -0.036731 -1.602359 8 6 0 2.142373 1.299149 -0.000000 9 6 0 2.142373 1.299149 1.552710 10 1 0 1.600587 2.165658 1.942488 11 1 0 3.161080 1.359175 1.940183 12 1 0 3.161080 1.359175 -0.387473 13 1 0 1.600587 2.165658 -0.389778 14 1 0 2.644961 -1.945673 -0.493770 15 1 0 2.644961 -1.945673 2.046480 16 1 0 1.487367 -0.036731 3.155069 17 1 0 -0.517908 0.880989 1.942488 18 1 0 -0.524153 -0.875575 1.940183 19 1 0 -0.524153 -0.875575 -0.387473 20 1 0 -0.517908 0.880989 -0.389778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552710 0.000000 3 C 2.531676 1.551968 0.000000 4 C 2.864909 2.477449 1.508929 0.000000 5 C 2.477449 2.864909 2.389947 1.333122 0.000000 6 C 1.551968 2.531676 2.576642 2.389947 1.508929 7 H 2.186587 3.488276 3.667287 3.323809 2.169210 8 C 2.505504 2.947619 2.531676 2.864909 2.477449 9 C 2.947619 2.505504 1.551968 2.477449 2.864909 10 H 3.320423 2.721007 2.173330 3.427395 3.854378 11 H 3.950202 3.462646 2.176977 2.763851 3.277487 12 H 3.462646 3.950202 3.276700 3.277487 2.763851 13 H 2.721007 3.320423 3.276092 3.854378 3.427395 14 H 3.320432 3.869049 3.423942 2.135840 1.084135 15 H 3.869049 3.320432 2.275536 1.084135 2.135840 16 H 3.488276 2.186587 1.091239 2.169210 3.323809 17 H 2.194910 1.093754 2.173330 3.427395 3.854378 18 H 2.192186 1.091560 2.176977 2.763851 3.277487 19 H 1.091560 2.192186 3.276700 3.277487 2.763851 20 H 1.093754 2.194910 3.276092 3.854378 3.427395 6 7 8 9 10 6 C 0.000000 7 H 1.091239 0.000000 8 C 1.551968 2.186587 0.000000 9 C 2.531676 3.488276 1.552710 0.000000 10 H 3.276092 4.174839 2.194910 1.093754 0.000000 11 H 3.276700 4.159264 2.192186 1.091560 1.756576 12 H 2.176977 2.495159 1.091560 2.192186 2.917923 13 H 2.173330 2.516682 1.093754 2.194910 2.332266 14 H 2.275536 2.492600 3.320432 3.869049 4.891739 15 H 3.423942 4.277629 3.869049 3.320432 4.243179 16 H 3.667287 4.757428 3.488276 2.186587 2.516682 17 H 3.276092 4.174839 3.320423 2.721007 2.477578 18 H 3.276700 4.159264 3.950202 3.462646 3.709935 19 H 2.176977 2.495159 3.462646 3.950202 4.380905 20 H 2.173330 2.516682 2.721007 3.320423 3.402625 11 12 13 14 15 11 H 0.000000 12 H 2.327656 0.000000 13 H 2.917923 1.756576 0.000000 14 H 4.136728 3.346594 4.243179 0.000000 15 H 3.346594 4.136728 4.891739 2.540250 0.000000 16 H 2.495159 4.159264 4.174839 4.277629 2.492600 17 H 3.709935 4.380905 3.402625 4.891739 4.243179 18 H 4.309878 4.898268 4.380905 4.136728 3.346594 19 H 4.898268 4.309878 3.709935 3.346594 4.136728 20 H 4.380905 3.709935 2.477578 4.243179 4.891739 16 17 18 19 20 16 H 0.000000 17 H 2.516682 0.000000 18 H 2.495159 1.756576 0.000000 19 H 4.159264 2.917923 2.327656 0.000000 20 H 4.174839 2.332266 2.917923 1.756576 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C4H4),X(C4H8)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252752 0.776355 -0.670441 2 6 0 1.252752 -0.776355 -0.670441 3 6 0 -0.000000 -1.288321 0.089236 4 6 0 -0.000000 -0.666561 1.464111 5 6 0 0.000000 0.666561 1.464111 6 6 0 0.000000 1.288321 0.089236 7 1 0 -0.000000 2.378714 0.132193 8 6 0 -1.252752 0.776355 -0.670441 9 6 0 -1.252752 -0.776355 -0.670441 10 1 0 -1.238789 -1.166133 -1.692290 11 1 0 -2.154939 -1.163828 -0.193549 12 1 0 -2.154939 1.163828 -0.193549 13 1 0 -1.238789 1.166133 -1.692290 14 1 0 -0.000000 1.270125 2.364699 15 1 0 -0.000000 -1.270125 2.364699 16 1 0 -0.000000 -2.378714 0.132193 17 1 0 1.238789 -1.166133 -1.692290 18 1 0 2.154939 -1.163828 -0.193549 19 1 0 2.154939 1.163828 -0.193549 20 1 0 1.238789 1.166133 -1.692290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5732889 2.5120156 2.4620769 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 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 **** There are 93 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 59 symmetry adapted cartesian basis functions of B1 symmetry. There are 93 symmetry adapted cartesian basis functions of B2 symmetry. There are 87 symmetry adapted basis functions of A1 symmetry. There are 57 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.4904937776 Hartrees. NAtoms= 20 NActive= 20 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= 288 RedAO= T EigKep= 6.10D-06 NBF= 87 57 57 87 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 87 57 57 87 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1083043323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.145774176 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17195 -10.17191 -10.16259 -10.16258 -10.16240 Alpha occ. eigenvalues -- -10.16238 -10.15861 -10.15774 -0.86324 -0.74922 Alpha occ. eigenvalues -- -0.74129 -0.73683 -0.60624 -0.59426 -0.58352 Alpha occ. eigenvalues -- -0.51434 -0.47869 -0.47336 -0.44802 -0.41037 Alpha occ. eigenvalues -- -0.38490 -0.38232 -0.38200 -0.37232 -0.36493 Alpha occ. eigenvalues -- -0.35476 -0.30322 -0.29675 -0.29142 -0.24696 Alpha virt. eigenvalues -- -0.00061 0.00496 0.01986 0.02212 0.02793 Alpha virt. eigenvalues -- 0.04421 0.04514 0.04710 0.05101 0.05863 Alpha virt. eigenvalues -- 0.06756 0.08578 0.09227 0.09965 0.10019 Alpha virt. eigenvalues -- 0.10534 0.10731 0.13184 0.14016 0.14254 Alpha virt. eigenvalues -- 0.14271 0.14321 0.14712 0.15694 0.15876 Alpha virt. eigenvalues -- 0.15937 0.17593 0.17681 0.18187 0.19003 Alpha virt. eigenvalues -- 0.19209 0.19397 0.20483 0.21188 0.21613 Alpha virt. eigenvalues -- 0.21924 0.22418 0.24163 0.24281 0.24618 Alpha virt. eigenvalues -- 0.24953 0.26063 0.26345 0.26416 0.28224 Alpha virt. eigenvalues -- 0.28540 0.31188 0.33787 0.35320 0.35393 Alpha virt. eigenvalues -- 0.36230 0.37049 0.39377 0.40086 0.41421 Alpha virt. eigenvalues -- 0.43202 0.44014 0.46391 0.46652 0.47826 Alpha virt. eigenvalues -- 0.48676 0.49590 0.51672 0.51828 0.53584 Alpha virt. eigenvalues -- 0.56710 0.57149 0.57295 0.57359 0.57391 Alpha virt. eigenvalues -- 0.60838 0.61294 0.61795 0.62486 0.64068 Alpha virt. eigenvalues -- 0.65465 0.65575 0.66564 0.67092 0.68010 Alpha virt. eigenvalues -- 0.68724 0.70098 0.71084 0.71961 0.72871 Alpha virt. eigenvalues -- 0.72999 0.75454 0.76243 0.76682 0.76994 Alpha virt. eigenvalues -- 0.78822 0.81974 0.82473 0.85009 0.86478 Alpha virt. eigenvalues -- 0.90933 0.92679 0.97267 0.97346 1.00799 Alpha virt. eigenvalues -- 1.01309 1.01922 1.05151 1.08584 1.11295 Alpha virt. eigenvalues -- 1.12252 1.17125 1.17819 1.20169 1.20372 Alpha virt. eigenvalues -- 1.20942 1.21704 1.24110 1.26746 1.29112 Alpha virt. eigenvalues -- 1.29793 1.31297 1.31841 1.34257 1.36639 Alpha virt. eigenvalues -- 1.37507 1.37738 1.39905 1.40391 1.42758 Alpha virt. eigenvalues -- 1.43842 1.45084 1.46119 1.46268 1.46439 Alpha virt. eigenvalues -- 1.47048 1.51002 1.51474 1.51935 1.56490 Alpha virt. eigenvalues -- 1.62236 1.67951 1.73289 1.73964 1.77323 Alpha virt. eigenvalues -- 1.80995 1.88074 1.90008 1.90606 1.92756 Alpha virt. eigenvalues -- 1.93737 1.95997 1.96855 2.01267 2.02071 Alpha virt. eigenvalues -- 2.02614 2.08321 2.14840 2.17787 2.19670 Alpha virt. eigenvalues -- 2.24911 2.25072 2.28748 2.28956 2.34141 Alpha virt. eigenvalues -- 2.34161 2.38282 2.39413 2.39976 2.42800 Alpha virt. eigenvalues -- 2.44440 2.48721 2.49880 2.57492 2.57667 Alpha virt. eigenvalues -- 2.68741 2.68780 2.70191 2.72156 2.74244 Alpha virt. eigenvalues -- 2.74635 2.76493 2.78410 2.79313 2.80674 Alpha virt. eigenvalues -- 2.83040 2.83994 2.86153 2.89371 2.92604 Alpha virt. eigenvalues -- 2.95134 2.96813 3.01045 3.01602 3.02675 Alpha virt. eigenvalues -- 3.14731 3.15833 3.16051 3.21735 3.24263 Alpha virt. eigenvalues -- 3.26140 3.28546 3.30318 3.35032 3.40098 Alpha virt. eigenvalues -- 3.43775 3.44357 3.46523 3.47674 3.48241 Alpha virt. eigenvalues -- 3.51027 3.55292 3.56124 3.56165 3.57898 Alpha virt. eigenvalues -- 3.59538 3.60815 3.61151 3.63392 3.64617 Alpha virt. eigenvalues -- 3.65471 3.66890 3.67510 3.69071 3.71168 Alpha virt. eigenvalues -- 3.73282 3.73497 3.74490 3.75517 3.79632 Alpha virt. eigenvalues -- 3.80183 3.81082 3.84899 3.85353 3.90035 Alpha virt. eigenvalues -- 3.91782 3.97536 3.98754 4.02214 4.03886 Alpha virt. eigenvalues -- 4.08765 4.20776 4.21464 4.23350 4.33033 Alpha virt. eigenvalues -- 4.35236 4.42739 4.43369 4.44676 4.46838 Alpha virt. eigenvalues -- 4.48451 4.56102 4.59103 4.66080 5.00400 Alpha virt. eigenvalues -- 23.81207 23.85816 23.88277 23.96839 24.05088 Alpha virt. eigenvalues -- 24.08338 24.18223 24.35366 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B1)--O (A2)--O Eigenvalues -- -10.17195 -10.17191 -10.16259 -10.16258 -10.16240 1 1 C 1S -0.00445 0.00426 0.28147 0.28149 0.28151 2 2S -0.00359 0.00348 0.23146 0.23156 0.23150 3 2PX 0.00010 -0.00015 -0.00008 -0.00002 -0.00000 4 2PY -0.00007 0.00007 -0.00033 -0.00025 0.00007 5 2PZ -0.00009 0.00010 -0.00000 0.00006 0.00005 6 3S -0.00014 0.00026 0.01096 0.01050 0.01190 7 3PX 0.00036 0.00016 0.00052 0.00012 -0.00056 8 3PY -0.00022 0.00009 0.00068 0.00053 0.00018 9 3PZ -0.00005 -0.00009 0.00003 -0.00042 -0.00012 10 4S -0.01869 0.00730 -0.00339 -0.00373 -0.02097 11 4PX 0.00321 -0.00240 0.00197 0.00185 0.00738 12 4PY 0.00327 -0.00059 0.00145 0.00111 0.00640 13 4PZ -0.00210 0.00181 -0.00155 -0.00107 0.00043 14 5S -0.00991 0.00705 -0.00421 -0.00177 -0.02839 15 5PX 0.00134 -0.00130 0.00029 -0.00013 0.00447 16 5PY 0.00082 0.00011 -0.00100 -0.00061 0.00391 17 5PZ -0.00113 0.00071 -0.00021 0.00035 -0.00018 18 6D 0 0.00006 -0.00002 -0.00004 0.00001 -0.00001 19 6D+1 0.00009 0.00007 -0.00003 0.00002 -0.00001 20 6D-1 0.00000 0.00002 -0.00008 -0.00005 -0.00001 21 6D+2 -0.00002 -0.00007 -0.00010 0.00007 0.00019 22 6D-2 -0.00004 -0.00007 0.00009 0.00015 0.00018 23 7D 0 -0.00103 0.00031 0.00105 0.00119 0.00056 24 7D+1 -0.00130 0.00010 0.00139 0.00050 0.00029 25 7D-1 0.00071 -0.00037 0.00009 -0.00048 -0.00053 26 7D+2 -0.00031 0.00053 0.00152 0.00060 -0.00074 27 7D-2 -0.00076 0.00082 0.00037 0.00020 -0.00094 28 2 C 1S 0.00445 0.00426 0.28147 0.28149 -0.28151 29 2S 0.00359 0.00348 0.23146 0.23156 -0.23150 30 2PX -0.00010 -0.00015 -0.00008 -0.00002 0.00000 31 2PY -0.00007 -0.00007 0.00033 0.00025 0.00007 32 2PZ 0.00009 0.00010 -0.00000 0.00006 -0.00005 33 3S 0.00014 0.00026 0.01096 0.01050 -0.01190 34 3PX -0.00036 0.00016 0.00052 0.00012 0.00056 35 3PY -0.00022 -0.00009 -0.00068 -0.00053 0.00018 36 3PZ 0.00005 -0.00009 0.00003 -0.00042 0.00012 37 4S 0.01869 0.00730 -0.00339 -0.00373 0.02097 38 4PX -0.00321 -0.00240 0.00197 0.00185 -0.00738 39 4PY 0.00327 0.00059 -0.00145 -0.00111 0.00640 40 4PZ 0.00210 0.00181 -0.00155 -0.00107 -0.00043 41 5S 0.00991 0.00705 -0.00421 -0.00177 0.02839 42 5PX -0.00134 -0.00130 0.00029 -0.00013 -0.00447 43 5PY 0.00082 -0.00011 0.00100 0.00061 0.00391 44 5PZ 0.00113 0.00071 -0.00021 0.00035 0.00018 45 6D 0 -0.00006 -0.00002 -0.00004 0.00001 0.00001 46 6D+1 -0.00009 0.00007 -0.00003 0.00002 0.00001 47 6D-1 0.00000 -0.00002 0.00008 0.00005 -0.00001 48 6D+2 0.00002 -0.00007 -0.00010 0.00007 -0.00019 49 6D-2 -0.00004 0.00007 -0.00009 -0.00015 0.00018 50 7D 0 0.00103 0.00031 0.00105 0.00119 -0.00056 51 7D+1 0.00130 0.00010 0.00139 0.00050 -0.00029 52 7D-1 0.00071 0.00037 -0.00009 0.00048 -0.00053 53 7D+2 0.00031 0.00053 0.00152 0.00060 0.00074 54 7D-2 -0.00076 -0.00082 -0.00037 -0.00020 -0.00094 55 3 C 1S 0.39807 0.39805 -0.00603 0.00000 0.00000 56 2S 0.32718 0.32748 -0.00501 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00033 -0.00024 58 2PY -0.00006 0.00018 0.00027 0.00000 0.00000 59 2PZ 0.00000 -0.00002 -0.00018 0.00000 0.00000 60 3S 0.01873 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2.47866 -0.62885 181 4PZ 1.82183 -1.40727 0.06152 1.06120 -0.19534 182 5S 19.73372 3.30556 -0.75005 -9.91068 -1.83907 183 5PX 1.45644 2.33401 1.34524 -3.10019 -0.37240 184 5PY -3.46358 1.91986 2.07194 -2.51252 0.39142 185 5PZ 1.28427 1.43486 0.68346 -2.54115 -0.21834 186 6D 0 0.00373 0.01165 0.00519 0.00366 -0.01519 187 6D+1 -0.00335 -0.00481 0.00237 -0.01131 0.00170 188 6D-1 0.00285 -0.00120 -0.00512 0.00141 0.01362 189 6D+2 -0.01166 0.00716 -0.00256 -0.00530 -0.01831 190 6D-2 0.00703 -0.00223 -0.00890 -0.00019 0.00255 191 7D 0 0.16161 -0.14598 0.29184 0.49627 -0.30375 192 7D+1 0.51483 -0.56910 -0.37471 0.40805 0.02981 193 7D-1 0.23986 -0.53489 -0.45803 -0.11343 0.07711 194 7D+2 1.17581 -0.83403 0.61985 0.89198 -0.42583 195 7D-2 0.36577 -0.72758 -0.69392 -0.13982 -0.12517 196 9 C 1S -0.00809 0.00427 0.00269 0.00704 0.02464 197 2S -0.02082 0.01006 0.01211 0.01678 0.05534 198 2PX -0.05146 0.01560 -0.00816 -0.06184 -0.02830 199 2PY 0.07559 -0.07192 0.06123 0.07298 0.03878 200 2PZ 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0.00401 127 6D+1 0.00072 128 6D-1 0.00502 129 6D+2 0.00313 130 6D-2 0.00210 131 7D 0 0.01044 132 7D+1 0.00770 133 7D-1 0.02734 134 7D+2 0.00711 135 7D-2 0.01475 136 6 C 1S 1.10328 137 2S 0.88516 138 2PX 0.20723 139 2PY 0.22268 140 2PZ 0.21129 141 3S 0.75135 142 3PX 0.50027 143 3PY 0.49669 144 3PZ 0.50356 145 4S 0.37991 146 4PX 0.24081 147 4PY 0.24931 148 4PZ 0.22213 149 5S -0.16214 150 5PX -0.01794 151 5PY 0.03193 152 5PZ -0.03114 153 6D 0 0.00388 154 6D+1 0.00366 155 6D-1 0.00230 156 6D+2 0.00436 157 6D-2 0.00180 158 7D 0 0.03066 159 7D+1 0.03242 160 7D-1 0.01561 161 7D+2 0.02793 162 7D-2 0.02025 163 7 H 1S 0.28338 164 2S 0.52900 165 3S 0.09545 166 4PX 0.00485 167 4PY 0.01663 168 4PZ 0.00464 169 8 C 1S 1.10325 170 2S 0.88528 171 2PX 0.21643 172 2PY 0.20923 173 2PZ 0.22056 174 3S 0.75335 175 3PX 0.49283 176 3PY 0.49365 177 3PZ 0.48757 178 4S 0.38559 179 4PX 0.25275 180 4PY 0.26040 181 4PZ 0.25140 182 5S 0.11376 183 5PX 0.02499 184 5PY -0.04029 185 5PZ 0.01027 186 6D 0 0.00321 187 6D+1 0.00243 188 6D-1 0.00216 189 6D+2 0.00364 190 6D-2 0.00224 191 7D 0 0.01358 192 7D+1 0.00901 193 7D-1 0.01673 194 7D+2 0.01843 195 7D-2 0.02035 196 9 C 1S 1.10325 197 2S 0.88528 198 2PX 0.21643 199 2PY 0.20923 200 2PZ 0.22056 201 3S 0.75335 202 3PX 0.49283 203 3PY 0.49365 204 3PZ 0.48757 205 4S 0.38559 206 4PX 0.25275 207 4PY 0.26040 208 4PZ 0.25140 209 5S 0.11376 210 5PX 0.02499 211 5PY -0.04029 212 5PZ 0.01027 213 6D 0 0.00321 214 6D+1 0.00243 215 6D-1 0.00216 216 6D+2 0.00364 217 6D-2 0.00224 218 7D 0 0.01358 219 7D+1 0.00901 220 7D-1 0.01673 221 7D+2 0.01843 222 7D-2 0.02035 223 10 H 1S 0.28204 224 2S 0.51678 225 3S 0.08531 226 4PX 0.00479 227 4PY 0.00607 228 4PZ 0.01411 229 11 H 1S 0.28273 230 2S 0.51476 231 3S 0.08587 232 4PX 0.01248 233 4PY 0.00603 234 4PZ 0.00656 235 12 H 1S 0.28273 236 2S 0.51476 237 3S 0.08587 238 4PX 0.01248 239 4PY 0.00603 240 4PZ 0.00656 241 13 H 1S 0.28204 242 2S 0.51678 243 3S 0.08531 244 4PX 0.00479 245 4PY 0.00607 246 4PZ 0.01411 247 14 H 1S 0.27951 248 2S 0.53021 249 3S 0.08660 250 4PX 0.00657 251 4PY 0.00769 252 4PZ 0.01366 253 15 H 1S 0.27951 254 2S 0.53021 255 3S 0.08660 256 4PX 0.00657 257 4PY 0.00769 258 4PZ 0.01366 259 16 H 1S 0.28338 260 2S 0.52900 261 3S 0.09545 262 4PX 0.00485 263 4PY 0.01663 264 4PZ 0.00464 265 17 H 1S 0.28204 266 2S 0.51678 267 3S 0.08531 268 4PX 0.00479 269 4PY 0.00607 270 4PZ 0.01411 271 18 H 1S 0.28273 272 2S 0.51476 273 3S 0.08587 274 4PX 0.01248 275 4PY 0.00603 276 4PZ 0.00656 277 19 H 1S 0.28273 278 2S 0.51476 279 3S 0.08587 280 4PX 0.01248 281 4PY 0.00603 282 4PZ 0.00656 283 20 H 1S 0.28204 284 2S 0.51678 285 3S 0.08531 286 4PX 0.00479 287 4PY 0.00607 288 4PZ 0.01411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206661 0.223378 0.004505 -0.079410 -0.000190 0.289535 2 C 0.223378 5.206661 0.289535 -0.000190 -0.079410 0.004505 3 C 0.004505 0.289535 4.949245 0.233707 -0.016724 -0.084993 4 C -0.079410 -0.000190 0.233707 5.120570 0.625426 -0.016724 5 C -0.000190 -0.079410 -0.016724 0.625426 5.120570 0.233707 6 C 0.289535 0.004505 -0.084993 -0.016724 0.233707 4.949245 7 H -0.036158 0.007378 0.003768 0.020721 -0.066428 0.432492 8 C -0.032981 -0.122630 0.004505 -0.079410 -0.000190 0.289535 9 C -0.122630 -0.032981 0.289535 -0.000190 -0.079410 0.004505 10 H 0.005398 -0.005340 -0.081593 0.021380 0.000108 0.021054 11 H -0.008441 0.030057 -0.029190 0.009958 -0.011094 0.005870 12 H 0.030057 -0.008441 0.005870 -0.011094 0.009958 -0.029190 13 H -0.005340 0.005398 0.021054 0.000108 0.021380 -0.081593 14 H -0.003399 0.001157 -0.002688 -0.039298 0.384397 0.002077 15 H 0.001157 -0.003399 0.002077 0.384397 -0.039298 -0.002688 16 H 0.007378 -0.036158 0.432492 -0.066428 0.020721 0.003768 17 H -0.064380 0.446701 -0.081593 0.021380 0.000108 0.021054 18 H -0.017194 0.368180 -0.029190 0.009958 -0.011094 0.005870 19 H 0.368180 -0.017194 0.005870 -0.011094 0.009958 -0.029190 20 H 0.446701 -0.064380 0.021054 0.000108 0.021380 -0.081593 7 8 9 10 11 12 1 C -0.036158 -0.032981 -0.122630 0.005398 -0.008441 0.030057 2 C 0.007378 -0.122630 -0.032981 -0.005340 0.030057 -0.008441 3 C 0.003768 0.004505 0.289535 -0.081593 -0.029190 0.005870 4 C 0.020721 -0.079410 -0.000190 0.021380 0.009958 -0.011094 5 C -0.066428 -0.000190 -0.079410 0.000108 -0.011094 0.009958 6 C 0.432492 0.289535 0.004505 0.021054 0.005870 -0.029190 7 H 0.630062 -0.036158 0.007378 -0.000324 -0.000315 -0.005524 8 C -0.036158 5.206661 0.223378 -0.064380 -0.017194 0.368180 9 C 0.007378 0.223378 5.206661 0.446701 0.368180 -0.017194 10 H -0.000324 -0.064380 0.446701 0.623879 -0.044159 0.007247 11 H -0.000315 -0.017194 0.368180 -0.044159 0.622127 -0.019418 12 H -0.005524 0.368180 -0.017194 0.007247 -0.019418 0.622127 13 H -0.004325 0.446701 -0.064380 -0.017697 0.007247 -0.044159 14 H -0.007965 -0.003399 0.001157 0.000113 -0.000029 0.000659 15 H -0.000293 0.001157 -0.003399 -0.000434 0.000659 -0.000029 16 H 0.000128 0.007378 -0.036158 -0.004325 -0.005524 -0.000315 17 H -0.000324 0.005398 -0.005340 0.002144 0.000303 -0.000103 18 H -0.000315 -0.008441 0.030057 0.000303 -0.000662 0.000156 19 H -0.005524 0.030057 -0.008441 -0.000103 0.000156 -0.000662 20 H -0.004325 -0.005340 0.005398 -0.000884 -0.000103 0.000303 13 14 15 16 17 18 1 C -0.005340 -0.003399 0.001157 0.007378 -0.064380 -0.017194 2 C 0.005398 0.001157 -0.003399 -0.036158 0.446701 0.368180 3 C 0.021054 -0.002688 0.002077 0.432492 -0.081593 -0.029190 4 C 0.000108 -0.039298 0.384397 -0.066428 0.021380 0.009958 5 C 0.021380 0.384397 -0.039298 0.020721 0.000108 -0.011094 6 C -0.081593 0.002077 -0.002688 0.003768 0.021054 0.005870 7 H -0.004325 -0.007965 -0.000293 0.000128 -0.000324 -0.000315 8 C 0.446701 -0.003399 0.001157 0.007378 0.005398 -0.008441 9 C -0.064380 0.001157 -0.003399 -0.036158 -0.005340 0.030057 10 H -0.017697 0.000113 -0.000434 -0.004325 0.002144 0.000303 11 H 0.007247 -0.000029 0.000659 -0.005524 0.000303 -0.000662 12 H -0.044159 0.000659 -0.000029 -0.000315 -0.000103 0.000156 13 H 0.623879 -0.000434 0.000113 -0.000324 -0.000884 -0.000103 14 H -0.000434 0.600291 -0.008417 -0.000293 0.000113 -0.000029 15 H 0.000113 -0.008417 0.600291 -0.007965 -0.000434 0.000659 16 H -0.000324 -0.000293 -0.007965 0.630062 -0.004325 -0.005524 17 H -0.000884 0.000113 -0.000434 -0.004325 0.623879 -0.044159 18 H -0.000103 -0.000029 0.000659 -0.005524 -0.044159 0.622127 19 H 0.000303 0.000659 -0.000029 -0.000315 0.007247 -0.019418 20 H 0.002144 -0.000434 0.000113 -0.000324 -0.017697 0.007247 19 20 1 C 0.368180 0.446701 2 C -0.017194 -0.064380 3 C 0.005870 0.021054 4 C -0.011094 0.000108 5 C 0.009958 0.021380 6 C -0.029190 -0.081593 7 H -0.005524 -0.004325 8 C 0.030057 -0.005340 9 C -0.008441 0.005398 10 H -0.000103 -0.000884 11 H 0.000156 -0.000103 12 H -0.000662 0.000303 13 H 0.000303 0.002144 14 H 0.000659 -0.000434 15 H -0.000029 0.000113 16 H -0.000315 -0.000324 17 H 0.007247 -0.017697 18 H -0.019418 0.007247 19 H 0.622127 -0.044159 20 H -0.044159 0.623879 Mulliken charges: 1 1 C -0.212825 2 C -0.212825 3 C 0.062753 4 C -0.143876 5 C -0.143876 6 C 0.062753 7 H 0.066048 8 C -0.212825 9 C -0.212825 10 H 0.090911 11 H 0.091572 12 H 0.091572 13 H 0.090911 14 H 0.075761 15 H 0.075761 16 H 0.066048 17 H 0.090911 18 H 0.091572 19 H 0.091572 20 H 0.090911 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030343 2 C -0.030343 3 C 0.128801 4 C -0.068115 5 C -0.068115 6 C 0.128801 8 C -0.030343 9 C -0.030343 Electronic spatial extent (au): = 780.4482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.2834 Tot= 0.2834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1706 YY= -49.3215 ZZ= -50.4028 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5389 YY= 1.3101 ZZ= 0.2288 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.3308 XYY= -0.0000 XXY= -0.0000 XXZ= -0.6194 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.4882 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.6696 YYYY= -373.8408 ZZZZ= -343.0886 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -127.7427 XXZZ= -130.9129 YYZZ= -117.2670 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.904904937776D+02 E-N=-1.504192964863D+03 KE= 3.106443835635D+02 Symmetry A1 KE= 1.157486183416D+02 Symmetry A2 KE= 3.962953081351D+01 Symmetry B1 KE= 4.393795442942D+01 Symmetry B2 KE= 1.113282799790D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -10.171947 15.954252 2 (A1)--O -10.171908 15.958207 3 (A1)--O -10.162586 15.954755 4 (B1)--O -10.162582 15.955709 5 (A2)--O -10.162398 15.955990 6 (B2)--O -10.162379 15.957818 7 (A1)--O -10.158608 15.949047 8 (B2)--O -10.157740 15.954299 9 (A1)--O -0.863238 1.299684 10 (B2)--O -0.749216 1.431636 11 (A1)--O -0.741291 1.528914 12 (B1)--O -0.736829 1.381674 13 (A2)--O -0.606242 1.364926 14 (A1)--O -0.594257 1.407187 15 (B2)--O -0.583522 1.367612 16 (A1)--O -0.514340 0.913002 17 (A1)--O -0.478685 0.926792 18 (B2)--O -0.473356 1.340182 19 (B1)--O -0.448023 0.977158 20 (A1)--O -0.410370 1.239564 21 (B2)--O -0.384900 1.151462 22 (B1)--O -0.382324 1.156594 23 (B2)--O -0.382001 1.136440 24 (A1)--O -0.372315 1.324792 25 (B1)--O -0.364926 1.286514 26 (A2)--O -0.354762 1.159056 27 (A1)--O -0.303216 1.372364 28 (A2)--O -0.296750 1.334794 29 (B2)--O -0.291419 1.370438 30 (B1)--O -0.246955 1.211329 31 (A1)--V -0.000615 0.323590 32 (A2)--V 0.004959 1.057457 33 (B2)--V 0.019860 0.258194 34 (A1)--V 0.022117 0.267035 35 (B1)--V 0.027927 0.273072 36 (B2)--V 0.044207 0.258528 37 (A1)--V 0.045141 0.346789 38 (A1)--V 0.047104 0.338762 39 (A2)--V 0.051005 0.420951 40 (B1)--V 0.058630 0.294834 41 (A1)--V 0.067565 0.376961 42 (B2)--V 0.085781 0.308880 43 (B2)--V 0.092272 0.299962 44 (A1)--V 0.099650 0.254447 45 (B1)--V 0.100191 0.273535 46 (B1)--V 0.105342 0.277970 47 (A2)--V 0.107311 0.327476 48 (B2)--V 0.131843 0.357214 49 (A1)--V 0.140155 0.412066 50 (A1)--V 0.142543 0.393469 51 (A2)--V 0.142707 0.351749 52 (B2)--V 0.143206 0.356156 53 (B1)--V 0.147124 0.499926 54 (A2)--V 0.156939 0.444075 55 (B1)--V 0.158762 0.569246 56 (A1)--V 0.159369 0.589701 57 (A1)--V 0.175927 0.785368 58 (A2)--V 0.176807 0.620230 59 (B2)--V 0.181866 0.515994 60 (A1)--V 0.190031 0.733684 61 (A1)--V 0.192092 0.664949 62 (B2)--V 0.193966 0.724226 63 (B2)--V 0.204829 0.648956 64 (B1)--V 0.211875 1.051673 65 (B2)--V 0.216125 0.334841 66 (A2)--V 0.219239 0.324006 67 (B1)--V 0.224176 0.973283 68 (A1)--V 0.241629 1.272449 69 (B2)--V 0.242808 0.996820 70 (B2)--V 0.246184 0.907967 71 (A1)--V 0.249529 0.921049 72 (B2)--V 0.260628 1.038406 73 (A2)--V 0.263446 1.215640 74 (A1)--V 0.264159 0.984725 75 (B2)--V 0.282235 0.939301 76 (A2)--V 0.285395 1.143195 77 (B1)--V 0.311879 0.770042 78 (B2)--V 0.337871 1.443270 79 (A2)--V 0.353203 1.779695 80 (A1)--V 0.353927 1.067394 81 (A2)--V 0.362301 1.299285 82 (B2)--V 0.370486 1.315669 83 (B2)--V 0.393768 1.200481 84 (A1)--V 0.400862 0.972393 85 (B2)--V 0.414214 1.314145 86 (B1)--V 0.432016 1.033224 87 (A1)--V 0.440138 1.166788 88 (A1)--V 0.463909 1.102093 89 (B1)--V 0.466519 0.993476 90 (B1)--V 0.478255 1.167901 91 (A2)--V 0.486761 1.064693 92 (A1)--V 0.495903 1.122032 93 (B2)--V 0.516716 1.850443 94 (A1)--V 0.518276 1.519368 95 (B1)--V 0.535836 1.173151 96 (A1)--V 0.567102 1.231895 97 (A1)--V 0.571495 1.585270 98 (A2)--V 0.572946 1.640890 99 (B2)--V 0.573592 1.861470 100 (B1)--V 0.573905 1.403321 101 (B2)--V 0.608379 1.458675 102 (B1)--V 0.612936 1.410893 103 (A2)--V 0.617948 1.560512 104 (B2)--V 0.624859 1.445159 105 (A1)--V 0.640677 1.511492 106 (A1)--V 0.654646 1.596530 107 (A2)--V 0.655749 1.477219 108 (B1)--V 0.665643 1.624918 109 (B2)--V 0.670923 2.166166 110 (A2)--V 0.680099 1.729542 111 (B2)--V 0.687245 1.761501 112 (A1)--V 0.700979 1.805283 113 (B1)--V 0.710844 1.701810 114 (B2)--V 0.719610 1.929739 115 (A1)--V 0.728706 1.699876 116 (B2)--V 0.729988 1.949522 117 (B2)--V 0.754541 2.042977 118 (A2)--V 0.762434 1.935522 119 (B1)--V 0.766821 1.707590 120 (A2)--V 0.769937 1.614153 121 (A1)--V 0.788225 1.804304 122 (A1)--V 0.819736 1.873913 123 (B2)--V 0.824728 1.860527 124 (A1)--V 0.850088 1.942358 125 (B2)--V 0.864781 1.634941 126 (B1)--V 0.909330 1.625408 127 (A1)--V 0.926789 1.700082 128 (B2)--V 0.972674 2.028233 129 (B1)--V 0.973461 1.609197 130 (A2)--V 1.007995 1.644828 131 (A1)--V 1.013095 1.595558 132 (B2)--V 1.019218 1.634775 133 (A2)--V 1.051515 1.839604 134 (A1)--V 1.085836 1.934050 135 (B1)--V 1.112950 1.897968 136 (B1)--V 1.122522 1.898689 137 (A1)--V 1.171246 2.224558 138 (B2)--V 1.178187 1.978764 139 (B1)--V 1.201690 1.882020 140 (A2)--V 1.203716 1.859121 141 (A1)--V 1.209416 1.875535 142 (B2)--V 1.217038 2.152769 143 (A1)--V 1.241105 2.306723 144 (A2)--V 1.267461 1.913208 145 (B2)--V 1.291123 2.192901 146 (A2)--V 1.297934 2.207916 147 (A1)--V 1.312968 2.139772 148 (B1)--V 1.318414 2.255079 149 (B2)--V 1.342567 1.995038 150 (A2)--V 1.366389 2.010978 151 (A1)--V 1.375074 2.223226 152 (B2)--V 1.377381 2.215162 153 (B1)--V 1.399049 2.226498 154 (B1)--V 1.403911 2.693026 155 (A1)--V 1.427583 2.498957 156 (B2)--V 1.438423 2.356823 157 (A2)--V 1.450843 2.247594 158 (B2)--V 1.461189 2.468498 159 (A2)--V 1.462683 2.438074 160 (A1)--V 1.464385 2.553362 161 (B2)--V 1.470484 2.553470 162 (A1)--V 1.510019 2.770617 163 (B2)--V 1.514744 2.428035 164 (A2)--V 1.519347 2.385189 165 (B2)--V 1.564903 2.544707 166 (B2)--V 1.622356 2.980179 167 (A2)--V 1.679508 2.774749 168 (B1)--V 1.732889 2.459802 169 (A1)--V 1.739643 2.523950 170 (B2)--V 1.773229 3.494978 171 (B1)--V 1.809948 2.633866 172 (B1)--V 1.880744 2.673042 173 (A2)--V 1.900077 2.876926 174 (B2)--V 1.906055 2.821471 175 (A1)--V 1.927560 2.658252 176 (A2)--V 1.937374 2.632933 177 (A1)--V 1.959969 2.779339 178 (A1)--V 1.968551 2.745319 179 (B2)--V 2.012667 2.692591 180 (B1)--V 2.020711 2.830193 181 (A2)--V 2.026137 2.926193 182 (B1)--V 2.083215 2.908951 183 (A1)--V 2.148405 3.395431 184 (B2)--V 2.177874 3.583125 185 (B1)--V 2.196701 2.985963 186 (A1)--V 2.249107 4.041995 187 (A2)--V 2.250718 3.246492 188 (A1)--V 2.287481 3.770487 189 (B1)--V 2.289562 3.999079 190 (B1)--V 2.341406 4.210026 191 (A2)--V 2.341608 3.563702 192 (A1)--V 2.382824 3.730386 193 (A1)--V 2.394127 4.312983 194 (B2)--V 2.399759 4.162229 195 (A2)--V 2.427998 3.536733 196 (B2)--V 2.444403 3.822623 197 (A2)--V 2.487215 3.939463 198 (B2)--V 2.498803 4.495282 199 (A1)--V 2.574915 4.440656 200 (B2)--V 2.576665 3.815808 201 (B2)--V 2.687410 3.715645 202 (A2)--V 2.687803 4.237504 203 (B2)--V 2.701910 3.867761 204 (A1)--V 2.721558 4.245552 205 (B1)--V 2.742436 5.648055 206 (A1)--V 2.746348 4.771859 207 (B1)--V 2.764928 5.096574 208 (A1)--V 2.784096 4.094369 209 (B2)--V 2.793128 4.135042 210 (B1)--V 2.806738 4.660531 211 (A2)--V 2.830396 5.112869 212 (A1)--V 2.839941 5.415330 213 (B1)--V 2.861530 5.936537 214 (A1)--V 2.893712 4.543244 215 (A2)--V 2.926040 5.126081 216 (B2)--V 2.951341 4.602952 217 (B2)--V 2.968132 4.430322 218 (B2)--V 3.010450 4.546664 219 (A2)--V 3.016022 5.469541 220 (A1)--V 3.026751 5.998451 221 (A1)--V 3.147308 4.894292 222 (B1)--V 3.158331 5.474012 223 (B2)--V 3.160513 5.092417 224 (B1)--V 3.217354 5.620429 225 (B2)--V 3.242631 5.794509 226 (A2)--V 3.261404 5.455170 227 (A1)--V 3.285456 5.984204 228 (B1)--V 3.303183 5.728364 229 (A1)--V 3.350320 5.810367 230 (B1)--V 3.400981 5.066621 231 (A1)--V 3.437753 5.739609 232 (B2)--V 3.443575 5.889293 233 (A2)--V 3.465228 5.576935 234 (B1)--V 3.476740 5.604467 235 (B2)--V 3.482410 5.889358 236 (A1)--V 3.510270 5.943704 237 (A2)--V 3.552916 5.740934 238 (B1)--V 3.561243 5.743925 239 (A1)--V 3.561650 5.639866 240 (B2)--V 3.578977 5.511032 241 (A1)--V 3.595379 6.343776 242 (A2)--V 3.608153 5.805625 243 (B1)--V 3.611506 5.436704 244 (A1)--V 3.633916 5.511164 245 (B2)--V 3.646173 6.029362 246 (B1)--V 3.654707 5.315609 247 (A2)--V 3.668899 5.575118 248 (B2)--V 3.675105 6.158460 249 (A1)--V 3.690709 5.605812 250 (A2)--V 3.711682 5.425993 251 (A1)--V 3.732819 5.819067 252 (B1)--V 3.734965 5.597526 253 (A2)--V 3.744898 5.931519 254 (B2)--V 3.755166 5.994478 255 (B2)--V 3.796316 5.631371 256 (B1)--V 3.801833 5.644784 257 (A1)--V 3.810817 6.349665 258 (A2)--V 3.848992 5.701959 259 (B2)--V 3.853531 6.080946 260 (B2)--V 3.900345 6.045649 261 (A1)--V 3.917821 6.021097 262 (A1)--V 3.975360 5.936067 263 (B2)--V 3.987536 5.850546 264 (B2)--V 4.022143 5.841739 265 (A2)--V 4.038861 5.834874 266 (A2)--V 4.087652 5.783692 267 (B1)--V 4.207760 5.964544 268 (A1)--V 4.214636 6.286906 269 (B2)--V 4.233505 6.106969 270 (A1)--V 4.330333 6.689736 271 (B1)--V 4.352363 6.926327 272 (A2)--V 4.427386 6.882525 273 (B2)--V 4.433689 6.669960 274 (A2)--V 4.446761 6.587443 275 (A1)--V 4.468376 7.078334 276 (B2)--V 4.484510 7.366483 277 (B2)--V 4.561016 6.999184 278 (A2)--V 4.591034 7.521213 279 (B2)--V 4.660799 7.500051 280 (B2)--V 5.004004 7.707891 281 (A1)--V 23.812067 60.277658 282 (B2)--V 23.858164 60.250328 283 (A1)--V 23.882774 60.302565 284 (B1)--V 23.968386 60.374371 285 (A2)--V 24.050875 60.359312 286 (A1)--V 24.083375 60.437879 287 (B2)--V 24.182233 60.445684 288 (B2)--V 24.353659 60.525343 Total kinetic energy from orbitals= 3.106443835635D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H12 Storage needed: 250340 in NPA, 333067 in NBO (********** available) GSVD: LWork= 35520 too small for GESVD, short by 57960 words or 57960 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.02046 2 C 1 S Val( 2S) 1.02534 -0.21608 3 C 1 S Ryd( 4S) 0.00087 1.11775 4 C 1 S Ryd( 3S) 0.00051 0.80851 5 C 1 S Ryd( 5S) 0.00000 23.25530 6 C 1 px Val( 2p) 1.11414 -0.07307 7 C 1 px Ryd( 4p) 0.00343 0.63860 8 C 1 px Ryd( 3p) 0.00042 0.30603 9 C 1 px Ryd( 5p) 0.00007 3.32807 10 C 1 py Val( 2p) 1.05628 -0.07259 11 C 1 py Ryd( 4p) 0.00189 0.56323 12 C 1 py Ryd( 3p) 0.00074 0.36448 13 C 1 py Ryd( 5p) 0.00012 3.24241 14 C 1 pz Val( 2p) 1.16336 -0.07201 15 C 1 pz Ryd( 4p) 0.00371 0.71706 16 C 1 pz Ryd( 3p) 0.00020 0.28840 17 C 1 pz Ryd( 5p) 0.00004 3.34054 18 C 1 dxy Ryd( 3d) 0.00044 1.64014 19 C 1 dxy Ryd( 4d) 0.00035 3.21764 20 C 1 dxz Ryd( 3d) 0.00113 1.63998 21 C 1 dxz Ryd( 4d) 0.00014 3.30558 22 C 1 dyz Ryd( 3d) 0.00051 1.60406 23 C 1 dyz Ryd( 4d) 0.00020 3.13477 24 C 1 dx2y2 Ryd( 3d) 0.00126 1.66330 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.45140 26 C 1 dz2 Ryd( 3d) 0.00123 1.65231 27 C 1 dz2 Ryd( 4d) 0.00017 3.31639 28 C 2 S Cor( 1S) 1.99928 -10.02046 29 C 2 S Val( 2S) 1.02534 -0.21608 30 C 2 S Ryd( 4S) 0.00087 1.11775 31 C 2 S Ryd( 3S) 0.00051 0.80851 32 C 2 S Ryd( 5S) 0.00000 23.25530 33 C 2 px Val( 2p) 1.11414 -0.07307 34 C 2 px Ryd( 4p) 0.00343 0.63860 35 C 2 px Ryd( 3p) 0.00042 0.30603 36 C 2 px Ryd( 5p) 0.00007 3.32807 37 C 2 py Val( 2p) 1.05628 -0.07259 38 C 2 py Ryd( 4p) 0.00189 0.56323 39 C 2 py Ryd( 3p) 0.00074 0.36448 40 C 2 py Ryd( 5p) 0.00012 3.24241 41 C 2 pz Val( 2p) 1.16336 -0.07201 42 C 2 pz Ryd( 4p) 0.00371 0.71706 43 C 2 pz Ryd( 3p) 0.00020 0.28840 44 C 2 pz Ryd( 5p) 0.00004 3.34054 45 C 2 dxy Ryd( 3d) 0.00044 1.64014 46 C 2 dxy Ryd( 4d) 0.00035 3.21764 47 C 2 dxz Ryd( 3d) 0.00113 1.63998 48 C 2 dxz Ryd( 4d) 0.00014 3.30558 49 C 2 dyz Ryd( 3d) 0.00051 1.60406 50 C 2 dyz Ryd( 4d) 0.00020 3.13477 51 C 2 dx2y2 Ryd( 3d) 0.00126 1.66330 52 C 2 dx2y2 Ryd( 4d) 0.00012 3.45140 53 C 2 dz2 Ryd( 3d) 0.00123 1.65231 54 C 2 dz2 Ryd( 4d) 0.00017 3.31639 55 C 3 S Cor( 1S) 1.99922 -10.02987 56 C 3 S Val( 2S) 0.96769 -0.19742 57 C 3 S Ryd( 3S) 0.00067 0.97426 58 C 3 S Ryd( 4S) 0.00031 1.19030 59 C 3 S Ryd( 5S) 0.00000 23.40276 60 C 3 px Val( 2p) 1.04067 -0.07733 61 C 3 px Ryd( 4p) 0.00146 0.58211 62 C 3 px Ryd( 3p) 0.00063 0.42697 63 C 3 px Ryd( 5p) 0.00013 3.26046 64 C 3 py Val( 2p) 1.17690 -0.08056 65 C 3 py Ryd( 4p) 0.00937 0.94913 66 C 3 py Ryd( 3p) 0.00046 0.38435 67 C 3 py Ryd( 5p) 0.00009 3.52959 68 C 3 pz Val( 2p) 1.05105 -0.07849 69 C 3 pz Ryd( 4p) 0.00227 0.62804 70 C 3 pz Ryd( 3p) 0.00069 0.42165 71 C 3 pz Ryd( 5p) 0.00013 3.36589 72 C 3 dxy Ryd( 3d) 0.00089 1.74104 73 C 3 dxy Ryd( 4d) 0.00022 3.07802 74 C 3 dxz Ryd( 3d) 0.00074 1.74159 75 C 3 dxz Ryd( 4d) 0.00020 3.21775 76 C 3 dyz Ryd( 3d) 0.00088 1.79049 77 C 3 dyz Ryd( 4d) 0.00032 3.18485 78 C 3 dx2y2 Ryd( 3d) 0.00090 1.84523 79 C 3 dx2y2 Ryd( 4d) 0.00017 3.36079 80 C 3 dz2 Ryd( 3d) 0.00093 1.81125 81 C 3 dz2 Ryd( 4d) 0.00031 3.23126 82 C 4 S Cor( 1S) 1.99905 -10.00954 83 C 4 S Val( 2S) 0.95446 -0.15890 84 C 4 S Ryd( 3S) 0.00177 0.92934 85 C 4 S Ryd( 4S) 0.00034 1.04483 86 C 4 S Ryd( 5S) 0.00000 22.48216 87 C 4 px Val( 2p) 1.00723 -0.09756 88 C 4 px Ryd( 4p) 0.00334 0.55937 89 C 4 px Ryd( 3p) 0.00032 0.49806 90 C 4 px Ryd( 5p) 0.00002 2.74399 91 C 4 py Val( 2p) 1.10746 -0.04772 92 C 4 py Ryd( 4p) 0.00462 0.75422 93 C 4 py Ryd( 3p) 0.00063 0.47268 94 C 4 py Ryd( 5p) 0.00017 3.50407 95 C 4 pz Val( 2p) 1.10060 -0.03333 96 C 4 pz Ryd( 4p) 0.00678 0.93650 97 C 4 pz Ryd( 3p) 0.00051 0.36248 98 C 4 pz Ryd( 5p) 0.00010 3.40343 99 C 4 dxy Ryd( 3d) 0.00053 1.36185 100 C 4 dxy Ryd( 4d) 0.00012 3.17415 101 C 4 dxz Ryd( 3d) 0.00013 1.40185 102 C 4 dxz Ryd( 4d) 0.00011 3.26080 103 C 4 dyz Ryd( 3d) 0.00050 1.73066 104 C 4 dyz Ryd( 4d) 0.00081 3.62428 105 C 4 dx2y2 Ryd( 3d) 0.00163 1.74497 106 C 4 dx2y2 Ryd( 4d) 0.00011 3.44802 107 C 4 dz2 Ryd( 3d) 0.00106 1.65881 108 C 4 dz2 Ryd( 4d) 0.00035 3.56254 109 C 5 S Cor( 1S) 1.99905 -10.00954 110 C 5 S Val( 2S) 0.95446 -0.15890 111 C 5 S Ryd( 3S) 0.00177 0.92934 112 C 5 S Ryd( 4S) 0.00034 1.04483 113 C 5 S Ryd( 5S) 0.00000 22.48216 114 C 5 px Val( 2p) 1.00723 -0.09756 115 C 5 px Ryd( 4p) 0.00334 0.55937 116 C 5 px Ryd( 3p) 0.00032 0.49806 117 C 5 px Ryd( 5p) 0.00002 2.74399 118 C 5 py Val( 2p) 1.10746 -0.04772 119 C 5 py Ryd( 4p) 0.00462 0.75422 120 C 5 py Ryd( 3p) 0.00063 0.47268 121 C 5 py Ryd( 5p) 0.00017 3.50407 122 C 5 pz Val( 2p) 1.10060 -0.03333 123 C 5 pz Ryd( 4p) 0.00678 0.93650 124 C 5 pz Ryd( 3p) 0.00051 0.36248 125 C 5 pz Ryd( 5p) 0.00010 3.40343 126 C 5 dxy Ryd( 3d) 0.00053 1.36185 127 C 5 dxy Ryd( 4d) 0.00012 3.17415 128 C 5 dxz Ryd( 3d) 0.00013 1.40185 129 C 5 dxz Ryd( 4d) 0.00011 3.26080 130 C 5 dyz Ryd( 3d) 0.00050 1.73066 131 C 5 dyz Ryd( 4d) 0.00081 3.62428 132 C 5 dx2y2 Ryd( 3d) 0.00163 1.74497 133 C 5 dx2y2 Ryd( 4d) 0.00011 3.44802 134 C 5 dz2 Ryd( 3d) 0.00106 1.65881 135 C 5 dz2 Ryd( 4d) 0.00035 3.56254 136 C 6 S Cor( 1S) 1.99922 -10.02987 137 C 6 S Val( 2S) 0.96769 -0.19742 138 C 6 S Ryd( 3S) 0.00067 0.97426 139 C 6 S Ryd( 4S) 0.00031 1.19030 140 C 6 S Ryd( 5S) 0.00000 23.40276 141 C 6 px Val( 2p) 1.04067 -0.07733 142 C 6 px Ryd( 4p) 0.00146 0.58211 143 C 6 px Ryd( 3p) 0.00063 0.42697 144 C 6 px Ryd( 5p) 0.00013 3.26046 145 C 6 py Val( 2p) 1.17690 -0.08056 146 C 6 py Ryd( 4p) 0.00937 0.94913 147 C 6 py Ryd( 3p) 0.00046 0.38435 148 C 6 py Ryd( 5p) 0.00009 3.52959 149 C 6 pz Val( 2p) 1.05105 -0.07849 150 C 6 pz Ryd( 4p) 0.00227 0.62804 151 C 6 pz Ryd( 3p) 0.00069 0.42165 152 C 6 pz Ryd( 5p) 0.00013 3.36589 153 C 6 dxy Ryd( 3d) 0.00089 1.74104 154 C 6 dxy Ryd( 4d) 0.00022 3.07802 155 C 6 dxz Ryd( 3d) 0.00074 1.74159 156 C 6 dxz Ryd( 4d) 0.00020 3.21775 157 C 6 dyz Ryd( 3d) 0.00088 1.79049 158 C 6 dyz Ryd( 4d) 0.00032 3.18485 159 C 6 dx2y2 Ryd( 3d) 0.00090 1.84523 160 C 6 dx2y2 Ryd( 4d) 0.00017 3.36079 161 C 6 dz2 Ryd( 3d) 0.00093 1.81125 162 C 6 dz2 Ryd( 4d) 0.00031 3.23126 163 H 7 S Val( 1S) 0.78923 0.05936 164 H 7 S Ryd( 2S) 0.00097 0.91700 165 H 7 S Ryd( 3S) 0.00013 2.22021 166 H 7 px Ryd( 2p) 0.00013 2.30011 167 H 7 py Ryd( 2p) 0.00037 3.01878 168 H 7 pz Ryd( 2p) 0.00015 2.41487 169 C 8 S Cor( 1S) 1.99928 -10.02046 170 C 8 S Val( 2S) 1.02534 -0.21608 171 C 8 S Ryd( 4S) 0.00087 1.11775 172 C 8 S Ryd( 3S) 0.00051 0.80851 173 C 8 S Ryd( 5S) 0.00000 23.25530 174 C 8 px Val( 2p) 1.11414 -0.07307 175 C 8 px Ryd( 4p) 0.00343 0.63860 176 C 8 px Ryd( 3p) 0.00042 0.30603 177 C 8 px Ryd( 5p) 0.00007 3.32807 178 C 8 py Val( 2p) 1.05628 -0.07259 179 C 8 py Ryd( 4p) 0.00189 0.56323 180 C 8 py Ryd( 3p) 0.00074 0.36448 181 C 8 py Ryd( 5p) 0.00012 3.24241 182 C 8 pz Val( 2p) 1.16336 -0.07201 183 C 8 pz Ryd( 4p) 0.00371 0.71706 184 C 8 pz Ryd( 3p) 0.00020 0.28840 185 C 8 pz Ryd( 5p) 0.00004 3.34054 186 C 8 dxy Ryd( 3d) 0.00044 1.64014 187 C 8 dxy Ryd( 4d) 0.00035 3.21764 188 C 8 dxz Ryd( 3d) 0.00113 1.63998 189 C 8 dxz Ryd( 4d) 0.00014 3.30558 190 C 8 dyz Ryd( 3d) 0.00051 1.60406 191 C 8 dyz Ryd( 4d) 0.00020 3.13477 192 C 8 dx2y2 Ryd( 3d) 0.00126 1.66330 193 C 8 dx2y2 Ryd( 4d) 0.00012 3.45140 194 C 8 dz2 Ryd( 3d) 0.00123 1.65231 195 C 8 dz2 Ryd( 4d) 0.00017 3.31639 196 C 9 S Cor( 1S) 1.99928 -10.02046 197 C 9 S Val( 2S) 1.02534 -0.21608 198 C 9 S Ryd( 4S) 0.00087 1.11775 199 C 9 S Ryd( 3S) 0.00051 0.80851 200 C 9 S Ryd( 5S) 0.00000 23.25530 201 C 9 px Val( 2p) 1.11414 -0.07307 202 C 9 px Ryd( 4p) 0.00343 0.63860 203 C 9 px Ryd( 3p) 0.00042 0.30603 204 C 9 px Ryd( 5p) 0.00007 3.32807 205 C 9 py Val( 2p) 1.05628 -0.07259 206 C 9 py Ryd( 4p) 0.00189 0.56323 207 C 9 py Ryd( 3p) 0.00074 0.36448 208 C 9 py Ryd( 5p) 0.00012 3.24241 209 C 9 pz Val( 2p) 1.16336 -0.07201 210 C 9 pz Ryd( 4p) 0.00371 0.71706 211 C 9 pz Ryd( 3p) 0.00020 0.28840 212 C 9 pz Ryd( 5p) 0.00004 3.34054 213 C 9 dxy Ryd( 3d) 0.00044 1.64014 214 C 9 dxy Ryd( 4d) 0.00035 3.21764 215 C 9 dxz Ryd( 3d) 0.00113 1.63998 216 C 9 dxz Ryd( 4d) 0.00014 3.30558 217 C 9 dyz Ryd( 3d) 0.00051 1.60406 218 C 9 dyz Ryd( 4d) 0.00020 3.13477 219 C 9 dx2y2 Ryd( 3d) 0.00126 1.66330 220 C 9 dx2y2 Ryd( 4d) 0.00012 3.45140 221 C 9 dz2 Ryd( 3d) 0.00123 1.65231 222 C 9 dz2 Ryd( 4d) 0.00017 3.31639 223 H 10 S Val( 1S) 0.80304 0.04779 224 H 10 S Ryd( 2S) 0.00112 0.80715 225 H 10 S Ryd( 3S) 0.00011 2.14050 226 H 10 px Ryd( 2p) 0.00009 2.23835 227 H 10 py Ryd( 2p) 0.00016 2.36372 228 H 10 pz Ryd( 2p) 0.00030 2.78971 229 H 11 S Val( 1S) 0.79829 0.05463 230 H 11 S Ryd( 2S) 0.00084 0.81989 231 H 11 S Ryd( 3S) 0.00011 2.14062 232 H 11 px Ryd( 2p) 0.00027 2.72709 233 H 11 py Ryd( 2p) 0.00016 2.36817 234 H 11 pz Ryd( 2p) 0.00013 2.30282 235 H 12 S Val( 1S) 0.79829 0.05463 236 H 12 S Ryd( 2S) 0.00084 0.81989 237 H 12 S Ryd( 3S) 0.00011 2.14062 238 H 12 px Ryd( 2p) 0.00027 2.72709 239 H 12 py Ryd( 2p) 0.00016 2.36817 240 H 12 pz Ryd( 2p) 0.00013 2.30282 241 H 13 S Val( 1S) 0.80304 0.04779 242 H 13 S Ryd( 2S) 0.00112 0.80715 243 H 13 S Ryd( 3S) 0.00011 2.14050 244 H 13 px Ryd( 2p) 0.00009 2.23835 245 H 13 py Ryd( 2p) 0.00016 2.36372 246 H 13 pz Ryd( 2p) 0.00030 2.78971 247 H 14 S Val( 1S) 0.79609 0.06328 248 H 14 S Ryd( 2S) 0.00079 1.19590 249 H 14 S Ryd( 3S) 0.00017 1.76252 250 H 14 px Ryd( 2p) 0.00024 2.00963 251 H 14 py Ryd( 2p) 0.00014 2.61312 252 H 14 pz Ryd( 2p) 0.00039 2.78171 253 H 15 S Val( 1S) 0.79609 0.06328 254 H 15 S Ryd( 2S) 0.00079 1.19590 255 H 15 S Ryd( 3S) 0.00017 1.76252 256 H 15 px Ryd( 2p) 0.00024 2.00963 257 H 15 py Ryd( 2p) 0.00014 2.61312 258 H 15 pz Ryd( 2p) 0.00039 2.78171 259 H 16 S Val( 1S) 0.78923 0.05936 260 H 16 S Ryd( 2S) 0.00097 0.91700 261 H 16 S Ryd( 3S) 0.00013 2.22021 262 H 16 px Ryd( 2p) 0.00013 2.30011 263 H 16 py Ryd( 2p) 0.00037 3.01878 264 H 16 pz Ryd( 2p) 0.00015 2.41487 265 H 17 S Val( 1S) 0.80304 0.04779 266 H 17 S Ryd( 2S) 0.00112 0.80715 267 H 17 S Ryd( 3S) 0.00011 2.14050 268 H 17 px Ryd( 2p) 0.00009 2.23835 269 H 17 py Ryd( 2p) 0.00016 2.36372 270 H 17 pz Ryd( 2p) 0.00030 2.78971 271 H 18 S Val( 1S) 0.79829 0.05463 272 H 18 S Ryd( 2S) 0.00084 0.81989 273 H 18 S Ryd( 3S) 0.00011 2.14062 274 H 18 px Ryd( 2p) 0.00027 2.72709 275 H 18 py Ryd( 2p) 0.00016 2.36817 276 H 18 pz Ryd( 2p) 0.00013 2.30282 277 H 19 S Val( 1S) 0.79829 0.05463 278 H 19 S Ryd( 2S) 0.00084 0.81989 279 H 19 S Ryd( 3S) 0.00011 2.14062 280 H 19 px Ryd( 2p) 0.00027 2.72709 281 H 19 py Ryd( 2p) 0.00016 2.36817 282 H 19 pz Ryd( 2p) 0.00013 2.30282 283 H 20 S Val( 1S) 0.80304 0.04779 284 H 20 S Ryd( 2S) 0.00112 0.80715 285 H 20 S Ryd( 3S) 0.00011 2.14050 286 H 20 px Ryd( 2p) 0.00009 2.23835 287 H 20 py Ryd( 2p) 0.00016 2.36372 288 H 20 pz Ryd( 2p) 0.00030 2.78971 WARNING: 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 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.37594 1.99928 4.35912 0.01755 6.37594 C 2 -0.37594 1.99928 4.35912 0.01755 6.37594 C 3 -0.25730 1.99922 4.23630 0.02178 6.25730 C 4 -0.19276 1.99905 4.16975 0.02397 6.19276 C 5 -0.19276 1.99905 4.16975 0.02397 6.19276 C 6 -0.25730 1.99922 4.23630 0.02178 6.25730 H 7 0.20902 0.00000 0.78923 0.00175 0.79098 C 8 -0.37594 1.99928 4.35912 0.01755 6.37594 C 9 -0.37594 1.99928 4.35912 0.01755 6.37594 H 10 0.19517 0.00000 0.80304 0.00179 0.80483 H 11 0.20020 0.00000 0.79829 0.00151 0.79980 H 12 0.20020 0.00000 0.79829 0.00151 0.79980 H 13 0.19517 0.00000 0.80304 0.00179 0.80483 H 14 0.20219 0.00000 0.79609 0.00172 0.79781 H 15 0.20219 0.00000 0.79609 0.00172 0.79781 H 16 0.20902 0.00000 0.78923 0.00175 0.79098 H 17 0.19517 0.00000 0.80304 0.00179 0.80483 H 18 0.20020 0.00000 0.79829 0.00151 0.79980 H 19 0.20020 0.00000 0.79829 0.00151 0.79980 H 20 0.19517 0.00000 0.80304 0.00179 0.80483 ======================================================================= * Total * 0.00000 15.99365 43.82452 0.18182 60.00000 Natural Population -------------------------------------------------------- Core 15.99365 ( 99.9603% of 16) Valence 43.82452 ( 99.6012% of 44) Natural Minimal Basis 59.81818 ( 99.6970% of 60) Natural Rydberg Basis 0.18182 ( 0.3030% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.33)4p( 0.01) C 2 [core]2S( 1.03)2p( 3.33)4p( 0.01) C 3 [core]2S( 0.97)2p( 3.27)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 6 [core]2S( 0.97)2p( 3.27)4p( 0.01) H 7 1S( 0.79) C 8 [core]2S( 1.03)2p( 3.33)4p( 0.01) C 9 [core]2S( 1.03)2p( 3.33)4p( 0.01) H 10 1S( 0.80) H 11 1S( 0.80) H 12 1S( 0.80) H 13 1S( 0.80) H 14 1S( 0.80) H 15 1S( 0.80) H 16 1S( 0.79) H 17 1S( 0.80) H 18 1S( 0.80) H 19 1S( 0.80) H 20 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 59.49048 0.50952 8 22 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99364 ( 99.960% of 16) Valence Lewis 43.49684 ( 98.856% of 44) ================== ============================ Total Lewis 59.49048 ( 99.151% of 60) ----------------------------------------------------- Valence non-Lewis 0.40455 ( 0.674% of 60) Rydberg non-Lewis 0.10497 ( 0.175% of 60) ================== ============================ Total non-Lewis 0.50952 ( 0.849% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98436) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 0.0236 -0.0291 -0.0001 0.0010 -0.8496 0.0111 0.0117 0.0004 -0.0171 0.0155 0.0002 -0.0005 0.0067 -0.0045 -0.0043 0.0047 -0.0036 0.0025 -0.0259 0.0010 -0.0179 0.0037 ( 50.00%) 0.7071* C 2 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 0.0236 -0.0291 -0.0001 0.0010 0.8496 -0.0111 -0.0117 -0.0004 -0.0171 0.0155 0.0002 -0.0005 -0.0067 0.0045 -0.0043 0.0047 0.0036 -0.0025 -0.0259 0.0010 -0.0179 0.0037 2. (1.96864) BD ( 1) C 1 - C 6 ( 49.22%) 0.7016* C 1 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0004 0.5241 0.0028 -0.0063 -0.0001 -0.6814 -0.0082 0.0118 0.0016 0.2956 -0.0291 -0.0017 0.0011 0.4141 0.0025 -0.0055 -0.0006 -0.0088 -0.0029 -0.0228 0.0036 0.0047 0.0021 0.0167 -0.0018 -0.0047 0.0014 ( 50.78%) 0.7126* C 6 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0001 0.5021 -0.0046 0.0023 -0.0002 0.7064 -0.0177 -0.0060 0.0006 -0.2562 -0.0418 0.0056 0.0003 -0.4245 0.0090 0.0045 0.0004 -0.0183 -0.0055 -0.0161 0.0013 0.0096 0.0026 0.0084 -0.0018 -0.0059 0.0002 3. (1.98353) BD ( 1) C 1 - H 19 ( 60.10%) 0.7752* C 1 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) -0.0001 0.4762 -0.0071 0.0060 0.0001 0.7302 0.0044 0.0090 0.0012 0.3059 -0.0012 0.0043 0.0004 0.3809 0.0155 0.0015 0.0005 0.0126 0.0046 0.0192 0.0021 0.0096 -0.0008 0.0128 0.0031 -0.0017 -0.0029 ( 39.90%) 0.6317* H 19 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0011 -0.0000 -0.0148 -0.0071 -0.0076 4. (1.98087) BD ( 1) C 1 - H 20 ( 59.84%) 0.7736* C 1 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0002 -0.4720 0.0088 -0.0060 -0.0000 0.0055 0.0150 -0.0027 -0.0004 -0.3071 0.0040 -0.0029 -0.0000 0.8255 0.0098 0.0076 0.0011 0.0030 -0.0028 -0.0056 0.0024 0.0156 0.0037 0.0007 0.0014 -0.0231 -0.0039 ( 40.16%) 0.6337* H 20 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0016 -0.0001 0.0006 0.0075 -0.0169 5. (1.96864) BD ( 1) C 2 - C 3 ( 49.22%) 0.7016* C 2 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0004 0.5241 0.0028 -0.0063 -0.0001 -0.6814 -0.0082 0.0118 0.0016 -0.2956 0.0291 0.0017 -0.0011 0.4141 0.0025 -0.0055 -0.0006 0.0088 0.0029 -0.0228 0.0036 -0.0047 -0.0021 0.0167 -0.0018 -0.0047 0.0014 ( 50.78%) 0.7126* C 3 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0001 0.5021 -0.0046 0.0023 -0.0002 0.7064 -0.0177 -0.0060 0.0006 0.2562 0.0418 -0.0056 -0.0003 -0.4245 0.0090 0.0045 0.0004 0.0183 0.0055 -0.0161 0.0013 -0.0096 -0.0026 0.0084 -0.0018 -0.0059 0.0002 6. (1.98087) BD ( 1) C 2 - H 17 ( 59.84%) 0.7736* C 2 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0002 -0.4720 0.0088 -0.0060 -0.0000 0.0055 0.0150 -0.0027 -0.0004 0.3071 -0.0040 0.0029 0.0000 0.8255 0.0098 0.0076 0.0011 -0.0030 0.0028 -0.0056 0.0024 -0.0156 -0.0037 0.0007 0.0014 -0.0231 -0.0039 ( 40.16%) 0.6337* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0016 -0.0001 0.0006 -0.0075 -0.0169 7. (1.98353) BD ( 1) C 2 - H 18 ( 60.10%) 0.7752* C 2 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) -0.0001 0.4762 -0.0071 0.0060 0.0001 0.7302 0.0044 0.0090 0.0012 -0.3059 0.0012 -0.0043 -0.0004 0.3809 0.0155 0.0015 0.0005 -0.0126 -0.0046 0.0192 0.0021 -0.0096 0.0008 0.0128 0.0031 -0.0017 -0.0029 ( 39.90%) 0.6317* H 18 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0011 -0.0000 -0.0148 0.0071 -0.0076 8. (1.97083) BD ( 1) C 3 - C 4 ( 51.24%) 0.7158* C 3 s( 26.59%)p 2.76( 73.30%)d 0.00( 0.10%) 0.0002 0.5156 -0.0052 0.0037 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.3071 0.0405 -0.0033 0.0017 0.7977 -0.0261 -0.0044 -0.0011 0.0000 0.0000 -0.0000 0.0000 0.0227 0.0059 -0.0055 -0.0011 0.0213 -0.0023 ( 48.76%) 0.6983* C 4 s( 31.90%)p 2.13( 68.00%)d 0.00( 0.10%) 0.0000 0.5647 -0.0094 -0.0026 0.0004 0.0000 0.0000 0.0000 0.0000 -0.3935 0.0485 -0.0002 0.0008 -0.7226 -0.0170 0.0185 0.0043 0.0000 0.0000 0.0000 0.0000 0.0057 0.0080 -0.0109 0.0044 0.0274 0.0008 9. (1.96864) BD ( 1) C 3 - C 9 ( 50.78%) 0.7126* C 3 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0001 0.5021 -0.0046 0.0023 -0.0002 -0.7064 0.0177 0.0060 -0.0006 0.2562 0.0418 -0.0056 -0.0003 -0.4245 0.0090 0.0045 0.0004 -0.0183 -0.0055 0.0161 -0.0013 -0.0096 -0.0026 0.0084 -0.0018 -0.0059 0.0002 ( 49.22%) 0.7016* C 9 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0004 0.5241 0.0028 -0.0063 -0.0001 0.6814 0.0082 -0.0118 -0.0016 -0.2956 0.0291 0.0017 -0.0011 0.4141 0.0025 -0.0055 -0.0006 -0.0088 -0.0029 0.0228 -0.0036 -0.0047 -0.0021 0.0167 -0.0018 -0.0047 0.0014 10. (1.97558) BD ( 1) C 3 - H 16 ( 60.59%) 0.7784* C 3 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) 0.0002 -0.4765 -0.0129 0.0064 -0.0005 -0.0000 0.0000 0.0000 -0.0000 0.8776 0.0238 0.0162 0.0026 -0.0315 0.0007 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0052 0.0015 0.0215 -0.0044 0.0134 -0.0018 ( 39.41%) 0.6278* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0013 -0.0006 -0.0000 -0.0197 0.0017 11. (1.98135) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 37.71%)p 1.65( 62.14%)d 0.00( 0.15%) 0.0001 0.6137 0.0230 -0.0038 0.0001 0.0000 0.0000 0.0000 0.0000 0.7843 -0.0264 -0.0102 0.0036 0.0521 -0.0522 0.0052 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0011 -0.0367 -0.0004 -0.0058 -0.0109 ( 50.00%) 0.7071* C 5 s( 37.71%)p 1.65( 62.14%)d 0.00( 0.15%) 0.0001 0.6137 0.0230 -0.0038 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.7843 0.0264 0.0102 -0.0036 0.0521 -0.0522 0.0052 -0.0008 -0.0000 0.0000 -0.0000 0.0000 0.0037 -0.0011 -0.0367 -0.0004 -0.0058 -0.0109 12. (1.95947) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9992 0.0280 0.0137 0.0034 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0223 0.0078 -0.0059 0.0018 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9992 0.0280 0.0137 0.0034 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0223 -0.0078 -0.0059 0.0018 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 13. (1.98116) BD ( 1) C 4 - H 15 ( 60.33%) 0.7767* C 4 s( 30.17%)p 2.31( 69.79%)d 0.00( 0.04%) 0.0004 -0.5491 0.0103 -0.0056 0.0005 0.0000 0.0000 0.0000 0.0000 0.4747 0.0070 0.0016 -0.0005 -0.6873 -0.0082 -0.0054 0.0010 0.0000 0.0000 0.0000 0.0000 0.0121 0.0109 0.0008 0.0023 -0.0120 -0.0051 ( 39.67%) 0.6299* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 -0.0009 0.0000 -0.0100 0.0196 14. (1.97083) BD ( 1) C 5 - C 6 ( 48.76%) 0.6983* C 5 s( 31.90%)p 2.13( 68.00%)d 0.00( 0.10%) 0.0000 0.5647 -0.0094 -0.0026 0.0004 -0.0000 0.0000 0.0000 0.0000 0.3935 -0.0485 0.0002 -0.0008 -0.7226 -0.0170 0.0185 0.0043 -0.0000 0.0000 -0.0000 0.0000 -0.0057 -0.0080 -0.0109 0.0044 0.0274 0.0008 ( 51.24%) 0.7158* C 6 s( 26.59%)p 2.76( 73.30%)d 0.00( 0.10%) 0.0002 0.5156 -0.0052 0.0037 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.3071 -0.0405 0.0033 -0.0017 0.7977 -0.0261 -0.0044 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0227 -0.0059 -0.0055 -0.0011 0.0213 -0.0023 15. (1.98116) BD ( 1) C 5 - H 14 ( 60.33%) 0.7767* C 5 s( 30.17%)p 2.31( 69.79%)d 0.00( 0.04%) -0.0004 0.5491 -0.0103 0.0056 -0.0005 -0.0000 0.0000 0.0000 0.0000 0.4747 0.0070 0.0016 -0.0005 0.6873 0.0082 0.0054 -0.0010 -0.0000 0.0000 -0.0000 0.0000 0.0121 0.0109 -0.0008 -0.0023 0.0120 0.0051 ( 39.67%) 0.6299* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 0.0009 0.0000 -0.0100 -0.0196 16. (1.97558) BD ( 1) C 6 - H 7 ( 60.59%) 0.7784* C 6 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) -0.0002 0.4765 0.0129 -0.0064 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.8776 0.0238 0.0162 0.0026 0.0315 -0.0007 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0052 0.0015 -0.0215 0.0044 -0.0134 0.0018 ( 39.41%) 0.6278* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0013 0.0006 0.0000 -0.0197 -0.0017 17. (1.96864) BD ( 1) C 6 - C 8 ( 50.78%) 0.7126* C 6 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0001 0.5021 -0.0046 0.0023 -0.0002 -0.7064 0.0177 0.0060 -0.0006 -0.2562 -0.0418 0.0056 0.0003 -0.4245 0.0090 0.0045 0.0004 0.0183 0.0055 0.0161 -0.0013 0.0096 0.0026 0.0084 -0.0018 -0.0059 0.0002 ( 49.22%) 0.7016* C 8 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0004 0.5241 0.0028 -0.0063 -0.0001 0.6814 0.0082 -0.0118 -0.0016 0.2956 -0.0291 -0.0017 0.0011 0.4141 0.0025 -0.0055 -0.0006 0.0088 0.0029 0.0228 -0.0036 0.0047 0.0021 0.0167 -0.0018 -0.0047 0.0014 18. (1.98436) BD ( 1) C 8 - C 9 ( 50.00%) 0.7071* C 8 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 -0.0236 0.0291 0.0001 -0.0010 -0.8496 0.0111 0.0117 0.0004 -0.0171 0.0155 0.0002 -0.0005 -0.0067 0.0045 0.0043 -0.0047 -0.0036 0.0025 -0.0259 0.0010 -0.0179 0.0037 ( 50.00%) 0.7071* C 9 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 -0.0236 0.0291 0.0001 -0.0010 0.8496 -0.0111 -0.0117 -0.0004 -0.0171 0.0155 0.0002 -0.0005 0.0067 -0.0045 0.0043 -0.0047 0.0036 -0.0025 -0.0259 0.0010 -0.0179 0.0037 19. (1.98353) BD ( 1) C 8 - H 12 ( 60.10%) 0.7752* C 8 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) 0.0001 -0.4762 0.0071 -0.0060 -0.0001 0.7302 0.0044 0.0090 0.0012 -0.3059 0.0012 -0.0043 -0.0004 -0.3809 -0.0155 -0.0015 -0.0005 0.0126 0.0046 0.0192 0.0021 -0.0096 0.0008 -0.0128 -0.0031 0.0017 0.0029 ( 39.90%) 0.6317* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0011 0.0000 -0.0148 0.0071 0.0076 20. (1.98087) BD ( 1) C 8 - H 13 ( 59.84%) 0.7736* C 8 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0002 -0.4720 0.0088 -0.0060 -0.0000 -0.0055 -0.0150 0.0027 0.0004 -0.3071 0.0040 -0.0029 -0.0000 0.8255 0.0098 0.0076 0.0011 -0.0030 0.0028 0.0056 -0.0024 0.0156 0.0037 0.0007 0.0014 -0.0231 -0.0039 ( 40.16%) 0.6337* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0016 -0.0001 -0.0006 0.0075 -0.0169 21. (1.98087) BD ( 1) C 9 - H 10 ( 59.84%) 0.7736* C 9 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0002 -0.4720 0.0088 -0.0060 -0.0000 -0.0055 -0.0150 0.0027 0.0004 0.3071 -0.0040 0.0029 0.0000 0.8255 0.0098 0.0076 0.0011 0.0030 -0.0028 0.0056 -0.0024 -0.0156 -0.0037 0.0007 0.0014 -0.0231 -0.0039 ( 40.16%) 0.6337* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0016 -0.0001 -0.0006 -0.0075 -0.0169 22. (1.98353) BD ( 1) C 9 - H 11 ( 60.10%) 0.7752* C 9 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) 0.0001 -0.4762 0.0071 -0.0060 -0.0001 0.7302 0.0044 0.0090 0.0012 0.3059 -0.0012 0.0043 0.0004 -0.3809 -0.0155 -0.0015 -0.0005 -0.0126 -0.0046 0.0192 0.0021 0.0096 -0.0008 -0.0128 -0.0031 0.0017 0.0029 ( 39.90%) 0.6317* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0011 0.0000 -0.0148 -0.0071 0.0076 23. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 24. (1.99927) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 25. (1.99922) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 26. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 27. (1.99905) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 28. (1.99922) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 29. (1.99927) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 30. (1.99927) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 31. (0.00424) RY*( 1) C 1 s( 0.01%)p 1.00( 95.46%)d 0.05( 4.53%) 0.0000 -0.0042 0.0043 -0.0043 0.0001 0.0153 -0.5592 0.0179 -0.0292 0.0021 -0.0229 -0.0037 0.0018 0.0218 -0.7977 0.0469 -0.0310 -0.0411 -0.0401 -0.0285 -0.0807 -0.0815 -0.0434 -0.0409 -0.0739 0.0560 0.1260 32. (0.00224) RY*( 2) C 1 s( 5.61%)p14.92( 83.66%)d 1.91( 10.73%) -0.0000 0.0250 0.2284 0.0573 -0.0006 -0.0110 0.6220 0.0170 0.0548 -0.0047 0.4881 0.0054 -0.0025 0.0044 -0.4529 -0.0461 -0.0266 0.0542 0.2528 0.0063 -0.0125 -0.0585 -0.1402 0.0234 0.0909 -0.0400 0.0824 33. (0.00097) RY*( 3) C 1 s( 5.29%)p12.72( 67.30%)d 5.18( 27.41%) -0.0000 -0.0058 0.2056 0.1028 0.0053 -0.0061 -0.0865 -0.2960 0.0686 0.0337 0.1505 0.7212 -0.1292 -0.0002 0.0555 0.0954 -0.0192 0.1699 -0.2025 -0.0399 0.1275 -0.0504 0.1125 -0.2549 -0.0570 -0.2984 0.1180 34. (0.00084) RY*( 4) C 1 s( 5.60%)p15.24( 85.35%)d 1.62( 9.05%) 0.0000 0.0006 0.0399 0.2331 -0.0075 0.0158 0.3960 0.0596 -0.0778 -0.0235 -0.7071 0.2126 0.2654 -0.0058 -0.2566 -0.0690 -0.0051 0.0531 -0.0624 -0.1724 0.1558 -0.0201 0.0387 -0.0220 -0.1293 0.0884 -0.0532 35. (0.00064) RY*( 5) C 1 s( 70.66%)p 0.24( 17.19%)d 0.17( 12.15%) 0.0000 -0.0054 0.6272 0.5596 -0.0012 0.0077 -0.1576 0.1444 0.0990 0.0096 0.0766 -0.2612 -0.0133 -0.0015 0.1067 -0.1434 -0.1002 -0.1407 -0.1900 -0.1536 0.0148 0.0735 0.1604 -0.0246 0.0707 0.0698 -0.0157 36. (0.00030) RY*( 6) C 1 s( 9.33%)p 0.92( 8.54%)d 8.80( 82.13%) 0.0000 0.0004 -0.0873 0.2927 -0.0011 -0.0044 0.0010 0.0713 0.0357 -0.0019 -0.0495 -0.0403 0.2323 -0.0113 0.0183 0.1345 0.0493 -0.3225 -0.0754 0.2968 -0.0987 -0.0099 -0.3308 0.2145 -0.1483 -0.6515 0.1090 37. (0.00025) RY*( 7) C 1 s( 24.38%)p 0.98( 23.83%)d 2.12( 51.79%) -0.0000 0.0041 -0.2698 0.4135 -0.0041 -0.0096 -0.0821 -0.3925 0.1289 -0.0045 0.0247 0.0596 0.1261 0.0108 0.0201 -0.2005 0.0038 -0.1426 0.5475 0.0990 -0.1738 0.2374 0.2022 -0.1823 -0.0989 0.1263 0.0400 38. (0.00018) RY*( 8) C 1 s( 10.38%)p 3.55( 36.81%)d 5.09( 52.81%) -0.0000 0.0048 0.2888 -0.1393 0.0308 -0.0038 0.0563 -0.3823 -0.2573 -0.0061 -0.1177 -0.1200 -0.0352 -0.0010 -0.0468 -0.2536 0.2378 0.1586 -0.0931 0.3758 -0.2395 -0.1405 0.3473 0.3514 -0.1223 -0.0607 0.1145 39. (0.00012) RY*( 9) C 1 s( 6.04%)p 4.84( 29.20%)d10.73( 64.76%) -0.0000 0.0051 -0.0192 0.2446 0.0108 -0.0102 0.0342 -0.2520 0.0885 -0.0184 -0.0514 0.1487 -0.3445 0.0148 0.0054 0.1165 -0.2486 -0.0975 -0.1301 0.2946 -0.0667 -0.2464 -0.3824 0.2389 -0.0328 0.4056 -0.3168 40. (0.00009) RY*(10) C 1 s( 15.45%)p 2.31( 35.66%)d 3.17( 48.89%) 41. (0.00005) RY*(11) C 1 s( 3.61%)p13.52( 48.80%)d13.19( 47.59%) 42. (0.00005) RY*(12) C 1 s( 2.82%)p23.30( 65.60%)d11.22( 31.59%) 43. (0.00002) RY*(13) C 1 s( 1.74%)p12.62( 21.91%)d43.99( 76.36%) 44. (0.00002) RY*(14) C 1 s( 5.48%)p 6.21( 34.02%)d11.04( 60.50%) 45. (0.00001) RY*(15) C 1 s( 10.30%)p 1.90( 19.60%)d 6.80( 70.09%) 46. (0.00001) RY*(16) C 1 s( 0.84%)p 5.06( 4.26%)d99.99( 94.90%) 47. (0.00001) RY*(17) C 1 s( 4.31%)p 1.08( 4.65%)d21.12( 91.04%) 48. (0.00001) RY*(18) C 1 s( 1.59%)p19.69( 31.36%)d42.09( 67.05%) 49. (0.00000) RY*(19) C 1 s( 0.88%)p89.92( 78.99%)d22.91( 20.13%) 50. (0.00000) RY*(20) C 1 s( 13.40%)p 5.24( 70.26%)d 1.22( 16.33%) 51. (0.00000) RY*(21) C 1 s( 98.46%)p 0.01( 1.00%)d 0.01( 0.54%) 52. (0.00000) RY*(22) C 1 s( 3.90%)p 9.44( 36.85%)d15.17( 59.25%) 53. (0.00424) RY*( 1) C 2 s( 0.01%)p 1.00( 95.46%)d 0.05( 4.53%) 0.0000 -0.0042 0.0043 -0.0043 0.0001 0.0153 -0.5592 0.0179 -0.0292 -0.0021 0.0229 0.0037 -0.0018 0.0218 -0.7977 0.0469 -0.0310 0.0411 0.0401 -0.0285 -0.0807 0.0815 0.0434 -0.0409 -0.0739 0.0560 0.1260 54. (0.00224) RY*( 2) C 2 s( 5.61%)p14.92( 83.66%)d 1.91( 10.73%) -0.0000 0.0250 0.2284 0.0573 -0.0006 -0.0110 0.6220 0.0170 0.0548 0.0047 -0.4881 -0.0054 0.0025 0.0044 -0.4529 -0.0461 -0.0266 -0.0542 -0.2528 0.0063 -0.0125 0.0585 0.1402 0.0234 0.0909 -0.0400 0.0824 55. (0.00097) RY*( 3) C 2 s( 5.29%)p12.72( 67.30%)d 5.18( 27.41%) -0.0000 -0.0058 0.2056 0.1028 0.0053 -0.0061 -0.0865 -0.2960 0.0686 -0.0337 -0.1505 -0.7212 0.1292 -0.0002 0.0555 0.0954 -0.0192 -0.1699 0.2025 -0.0399 0.1275 0.0504 -0.1125 -0.2549 -0.0570 -0.2984 0.1180 56. (0.00084) RY*( 4) C 2 s( 5.60%)p15.24( 85.35%)d 1.62( 9.05%) 0.0000 0.0006 0.0399 0.2331 -0.0075 0.0158 0.3960 0.0596 -0.0778 0.0235 0.7071 -0.2126 -0.2654 -0.0058 -0.2566 -0.0690 -0.0051 -0.0531 0.0624 -0.1724 0.1558 0.0201 -0.0387 -0.0220 -0.1293 0.0884 -0.0532 57. (0.00064) RY*( 5) C 2 s( 70.66%)p 0.24( 17.19%)d 0.17( 12.15%) 0.0000 -0.0054 0.6272 0.5596 -0.0012 0.0077 -0.1576 0.1444 0.0990 -0.0096 -0.0766 0.2612 0.0133 -0.0015 0.1067 -0.1434 -0.1002 0.1407 0.1900 -0.1536 0.0148 -0.0735 -0.1604 -0.0246 0.0707 0.0698 -0.0157 58. (0.00030) RY*( 6) C 2 s( 9.33%)p 0.92( 8.54%)d 8.80( 82.13%) 0.0000 0.0004 -0.0873 0.2927 -0.0011 -0.0044 0.0010 0.0713 0.0357 0.0019 0.0495 0.0403 -0.2323 -0.0113 0.0183 0.1345 0.0493 0.3225 0.0754 0.2968 -0.0987 0.0099 0.3308 0.2145 -0.1483 -0.6515 0.1090 59. (0.00025) RY*( 7) C 2 s( 24.38%)p 0.98( 23.83%)d 2.12( 51.79%) -0.0000 0.0041 -0.2698 0.4135 -0.0041 -0.0096 -0.0821 -0.3925 0.1289 0.0045 -0.0247 -0.0596 -0.1261 0.0108 0.0201 -0.2005 0.0038 0.1426 -0.5475 0.0990 -0.1738 -0.2374 -0.2022 -0.1823 -0.0989 0.1263 0.0400 60. (0.00018) RY*( 8) C 2 s( 10.38%)p 3.55( 36.81%)d 5.09( 52.81%) -0.0000 0.0048 0.2888 -0.1393 0.0308 -0.0038 0.0563 -0.3823 -0.2573 0.0061 0.1177 0.1200 0.0352 -0.0010 -0.0468 -0.2536 0.2378 -0.1586 0.0931 0.3758 -0.2395 0.1405 -0.3473 0.3514 -0.1223 -0.0607 0.1145 61. (0.00012) RY*( 9) C 2 s( 6.04%)p 4.84( 29.20%)d10.73( 64.76%) -0.0000 0.0051 -0.0192 0.2446 0.0108 -0.0102 0.0342 -0.2520 0.0885 0.0184 0.0514 -0.1487 0.3445 0.0148 0.0054 0.1165 -0.2486 0.0975 0.1301 0.2946 -0.0667 0.2464 0.3824 0.2389 -0.0328 0.4056 -0.3168 62. (0.00009) RY*(10) C 2 s( 15.45%)p 2.31( 35.66%)d 3.17( 48.89%) 63. (0.00005) RY*(11) C 2 s( 3.61%)p13.52( 48.80%)d13.19( 47.59%) 64. (0.00005) RY*(12) C 2 s( 2.82%)p23.30( 65.60%)d11.22( 31.59%) 65. (0.00002) RY*(13) C 2 s( 1.74%)p12.62( 21.91%)d43.99( 76.36%) 66. (0.00002) RY*(14) C 2 s( 5.48%)p 6.21( 34.02%)d11.04( 60.50%) 67. (0.00001) RY*(15) C 2 s( 10.30%)p 1.90( 19.60%)d 6.80( 70.09%) 68. (0.00001) RY*(16) C 2 s( 0.84%)p 5.06( 4.26%)d99.99( 94.90%) 69. (0.00001) RY*(17) C 2 s( 4.31%)p 1.08( 4.65%)d21.12( 91.04%) 70. (0.00001) RY*(18) C 2 s( 1.59%)p19.69( 31.36%)d42.09( 67.05%) 71. (0.00000) RY*(19) C 2 s( 0.88%)p89.92( 78.99%)d22.91( 20.13%) 72. (0.00000) RY*(20) C 2 s( 13.40%)p 5.24( 70.26%)d 1.22( 16.33%) 73. (0.00000) RY*(21) C 2 s( 98.46%)p 0.01( 1.00%)d 0.01( 0.54%) 74. (0.00000) RY*(22) C 2 s( 3.90%)p 9.44( 36.85%)d15.17( 59.25%) 75. (0.00490) RY*( 1) C 3 s( 0.67%)p99.99( 93.64%)d 8.50( 5.69%) 0.0000 -0.0481 0.0604 0.0264 0.0068 -0.0000 -0.0000 -0.0000 0.0000 -0.0580 0.9384 0.0469 0.0811 -0.0039 -0.2007 0.0557 0.0156 -0.0000 -0.0000 0.0000 0.0000 0.0653 0.0785 0.1539 -0.1096 0.0763 -0.0708 76. (0.00159) RY*( 2) C 3 s( 0.74%)p99.99( 92.45%)d 9.24( 6.81%) 0.0000 0.0033 0.0199 0.0834 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0123 -0.1836 -0.0415 -0.0453 -0.0177 -0.8695 0.3223 0.1636 -0.0000 -0.0000 0.0000 -0.0000 -0.0759 0.0782 -0.0704 -0.0788 -0.2084 0.0403 77. (0.00096) RY*( 3) C 3 s( 0.00%)p 1.00( 92.79%)d 0.08( 7.21%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0172 0.9050 -0.2541 -0.2098 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.1223 -0.1821 0.1549 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 78. (0.00087) RY*( 4) C 3 s( 9.46%)p 5.46( 51.61%)d 4.11( 38.93%) 0.0000 0.0063 0.2021 0.2318 -0.0034 -0.0000 -0.0000 -0.0000 0.0000 0.0017 -0.0979 0.0372 0.0549 -0.0270 -0.2332 -0.6364 0.2048 0.0000 0.0000 -0.0000 0.0000 0.3433 0.2505 -0.0193 0.2183 0.1525 -0.3707 79. (0.00077) RY*( 5) C 3 s( 0.00%)p 1.00( 74.70%)d 0.34( 25.30%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0298 0.2253 0.8039 -0.2216 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4298 -0.0824 0.2273 -0.0992 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 80. (0.00058) RY*( 6) C 3 s( 34.34%)p 0.16( 5.64%)d 1.75( 60.02%) -0.0000 0.0051 0.4923 0.3177 -0.0075 0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0589 0.0037 0.0958 0.0021 -0.0789 -0.1934 -0.0109 -0.0000 -0.0000 0.0000 -0.0000 -0.0034 -0.4588 0.3436 -0.1463 0.0892 0.4923 81. (0.00041) RY*( 7) C 3 s( 0.00%)p 1.00( 8.70%)d10.49( 91.30%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0097 -0.0706 0.1934 0.2110 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.3005 0.3455 -0.5900 0.5960 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 82. (0.00035) RY*( 8) C 3 s( 49.39%)p 0.62( 30.70%)d 0.40( 19.91%) -0.0000 0.0041 0.6869 0.1458 -0.0282 0.0000 -0.0000 0.0000 0.0000 0.0116 -0.0714 -0.0138 -0.1354 0.0022 0.2121 0.4729 -0.1211 -0.0000 0.0000 -0.0000 0.0000 0.0878 0.3927 -0.0171 -0.0094 0.0609 -0.1818 83. (0.00022) RY*( 9) C 3 s( 54.50%)p 0.67( 36.74%)d 0.16( 8.75%) -0.0000 0.0057 -0.2630 0.6862 0.0704 -0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0064 0.4372 0.3348 0.0049 0.1270 0.2037 -0.0799 0.0000 -0.0000 -0.0000 -0.0000 0.1071 0.0006 -0.0560 0.1014 -0.2480 -0.0339 84. (0.00021) RY*(10) C 3 s( 0.00%)p 1.00( 7.02%)d13.24( 92.98%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0024 0.1084 0.1119 -0.2144 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.4137 0.6697 0.4541 0.3223 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 85. (0.00011) RY*(11) C 3 s( 13.58%)p 3.12( 42.41%)d 3.24( 44.01%) 0.0000 -0.0158 0.0145 0.3616 -0.0678 -0.0000 0.0000 0.0000 -0.0000 0.0095 0.0981 -0.6016 -0.0922 0.0109 0.1130 -0.1673 -0.0562 0.0000 0.0000 -0.0000 -0.0000 -0.0916 -0.1146 -0.2951 -0.3769 -0.3825 -0.2076 86. (0.00006) RY*(12) C 3 s( 1.43%)p55.47( 79.56%)d13.26( 19.01%) 87. (0.00005) RY*(13) C 3 s( 5.16%)p 1.44( 7.43%)d16.95( 87.41%) 88. (0.00004) RY*(14) C 3 s( 0.00%)p 1.00( 51.97%)d 0.92( 48.03%) 89. (0.00003) RY*(15) C 3 s( 1.95%)p 8.90( 17.34%)d41.41( 80.71%) 90. (0.00002) RY*(16) C 3 s( 0.00%)p 1.00( 54.83%)d 0.82( 45.17%) 91. (0.00000) RY*(17) C 3 s( 98.90%)p 0.01( 0.81%)d 0.00( 0.29%) 92. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 10.12%)d 8.88( 89.88%) 93. (0.00000) RY*(19) C 3 s( 16.73%)p 1.84( 30.82%)d 3.14( 52.45%) 94. (0.00001) RY*(20) C 3 s( 0.91%)p22.28( 20.38%)d86.04( 78.70%) 95. (0.00000) RY*(21) C 3 s( 11.76%)p 7.12( 83.76%)d 0.38( 4.48%) 96. (0.00000) RY*(22) C 3 s( 0.74%)p 8.95( 6.66%)d99.99( 92.59%) 97. (0.00495) RY*( 1) C 4 s( 1.14%)p74.69( 85.43%)d11.74( 13.43%) -0.0000 0.0386 0.0491 0.0868 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0281 -0.2120 0.0106 -0.0520 -0.0270 0.8955 -0.0282 0.0473 -0.0000 -0.0000 0.0000 -0.0000 0.1107 -0.3256 0.0498 0.0098 -0.0448 0.1071 98. (0.00296) RY*( 2) C 4 s( 0.00%)p 1.00( 95.11%)d 0.05( 4.89%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0286 0.9734 -0.0167 0.0493 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0217 0.1341 0.0775 0.1565 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (0.00254) RY*( 3) C 4 s( 32.08%)p 2.08( 66.57%)d 0.04( 1.35%) 0.0000 -0.0048 0.5658 0.0258 0.0006 0.0000 0.0000 0.0000 -0.0000 -0.0506 -0.7416 -0.0977 0.2088 -0.0287 -0.1988 -0.1208 0.0714 -0.0000 0.0000 -0.0000 -0.0000 -0.0070 -0.0286 0.0038 -0.0076 0.0811 -0.0772 100. (0.00087) RY*( 4) C 4 s( 12.54%)p 5.36( 67.26%)d 1.61( 20.19%) 0.0000 -0.0011 0.2528 0.2476 -0.0161 0.0000 0.0000 0.0000 -0.0000 0.0069 0.3286 -0.7043 -0.0112 0.0087 0.1580 -0.2078 -0.0128 -0.0000 0.0000 -0.0000 -0.0000 -0.1064 0.1596 0.0673 -0.1697 0.1552 -0.3282 101. (0.00051) RY*( 5) C 4 s( 29.04%)p 1.03( 29.78%)d 1.42( 41.19%) 0.0000 0.0006 0.4831 0.2386 0.0068 -0.0000 -0.0000 -0.0000 -0.0000 0.0080 0.1625 0.3731 -0.2137 0.0073 0.1713 0.2334 0.0508 -0.0000 -0.0000 0.0000 -0.0000 -0.3933 0.4538 0.0045 0.1189 0.0754 0.1774 102. (0.00033) RY*( 6) C 4 s( 30.62%)p 0.34( 10.38%)d 1.93( 59.00%) -0.0000 0.0245 -0.3261 0.4456 0.0270 -0.0000 -0.0000 -0.0000 -0.0000 0.0113 -0.2162 0.1039 -0.0161 -0.0192 -0.0700 -0.1581 0.1247 -0.0000 -0.0000 0.0000 -0.0000 -0.1958 0.1188 0.6146 -0.3521 -0.1830 0.0487 103. (0.00024) RY*( 7) C 4 s( 41.50%)p 0.30( 12.59%)d 1.11( 45.91%) 0.0000 -0.0104 0.0274 0.6434 0.0150 -0.0000 -0.0000 -0.0000 -0.0000 -0.0149 0.0148 -0.0754 -0.1608 0.0059 -0.1567 0.0651 0.2552 -0.0000 -0.0000 0.0000 -0.0000 0.4787 -0.0179 -0.3732 0.0791 -0.2361 0.1681 104. (0.00017) RY*( 8) C 4 s( 0.00%)p 1.00( 59.87%)d 0.67( 40.13%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0004 0.0548 0.7716 -0.0178 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.6022 0.0172 -0.1676 -0.1013 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 105. (0.00012) RY*( 9) C 4 s( 16.43%)p 1.87( 30.65%)d 3.22( 52.92%) 0.0000 0.0107 0.3794 -0.1386 -0.0327 0.0000 0.0000 0.0000 0.0000 0.0173 0.3809 0.1638 0.2291 0.0195 -0.0706 -0.1370 0.2401 0.0000 0.0000 -0.0000 0.0000 0.4707 -0.1133 0.4663 -0.0785 0.1174 0.2394 106. (0.00009) RY*(10) C 4 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 107. (0.00006) RY*(11) C 4 s( 3.75%)p20.86( 78.31%)d 4.78( 17.93%) 108. (0.00005) RY*(12) C 4 s( 7.07%)p 2.31( 16.37%)d10.82( 76.56%) 109. (0.00003) RY*(13) C 4 s( 0.00%)p 1.00( 11.51%)d 7.69( 88.49%) 110. (0.00002) RY*(14) C 4 s( 0.00%)p 1.00( 41.31%)d 1.42( 58.69%) 111. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 88.20%)d 0.13( 11.80%) 112. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 3.27%)d29.54( 96.73%) 113. (0.00001) RY*(17) C 4 s( 10.35%)p 1.18( 12.19%)d 7.48( 77.45%) 114. (0.00001) RY*(18) C 4 s( 5.26%)p15.91( 83.72%)d 2.09( 11.02%) 115. (0.00000) RY*(19) C 4 s( 4.65%)p18.15( 84.49%)d 2.33( 10.86%) 116. (0.00001) RY*(20) C 4 s( 3.73%)p 1.27( 4.73%)d24.55( 91.54%) 117. (0.00000) RY*(21) C 4 s( 95.07%)p 0.01( 1.02%)d 0.04( 3.91%) 118. (0.00001) RY*(22) C 4 s( 6.97%)p 2.38( 16.58%)d10.98( 76.46%) 119. (0.00495) RY*( 1) C 5 s( 1.14%)p74.69( 85.43%)d11.74( 13.43%) -0.0000 0.0386 0.0491 0.0868 -0.0037 -0.0000 0.0000 0.0000 0.0000 -0.0281 0.2120 -0.0106 0.0520 -0.0270 0.8955 -0.0282 0.0473 -0.0000 0.0000 -0.0000 0.0000 -0.1107 0.3256 0.0498 0.0098 -0.0448 0.1071 120. (0.00296) RY*( 2) C 5 s( 0.00%)p 1.00( 95.11%)d 0.05( 4.89%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0286 0.9734 -0.0167 0.0493 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0217 -0.1341 0.0775 0.1565 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 121. (0.00254) RY*( 3) C 5 s( 32.08%)p 2.08( 66.57%)d 0.04( 1.35%) 0.0000 -0.0048 0.5658 0.0258 0.0006 -0.0000 -0.0000 -0.0000 0.0000 0.0506 0.7416 0.0977 -0.2088 -0.0287 -0.1988 -0.1208 0.0714 -0.0000 0.0000 0.0000 0.0000 0.0070 0.0286 0.0038 -0.0076 0.0811 -0.0772 122. (0.00087) RY*( 4) C 5 s( 12.54%)p 5.36( 67.26%)d 1.61( 20.19%) 0.0000 -0.0011 0.2528 0.2476 -0.0161 0.0000 0.0000 0.0000 -0.0000 -0.0069 -0.3286 0.7043 0.0112 0.0087 0.1580 -0.2078 -0.0128 0.0000 -0.0000 -0.0000 -0.0000 0.1064 -0.1596 0.0673 -0.1697 0.1552 -0.3282 123. (0.00051) RY*( 5) C 5 s( 29.04%)p 1.03( 29.78%)d 1.42( 41.19%) -0.0000 0.0006 0.4831 0.2386 0.0068 -0.0000 -0.0000 0.0000 0.0000 -0.0080 -0.1625 -0.3731 0.2137 0.0073 0.1713 0.2334 0.0508 -0.0000 0.0000 0.0000 0.0000 0.3933 -0.4538 0.0045 0.1189 0.0754 0.1774 124. (0.00033) RY*( 6) C 5 s( 30.62%)p 0.34( 10.38%)d 1.93( 59.00%) -0.0000 0.0245 -0.3261 0.4456 0.0270 0.0000 0.0000 -0.0000 -0.0000 -0.0113 0.2162 -0.1039 0.0161 -0.0192 -0.0700 -0.1581 0.1247 0.0000 -0.0000 -0.0000 0.0000 0.1958 -0.1188 0.6146 -0.3521 -0.1830 0.0487 125. (0.00024) RY*( 7) C 5 s( 41.50%)p 0.30( 12.59%)d 1.11( 45.91%) 0.0000 -0.0104 0.0274 0.6434 0.0150 0.0000 0.0000 -0.0000 -0.0000 0.0149 -0.0148 0.0754 0.1608 0.0059 -0.1567 0.0651 0.2552 0.0000 -0.0000 -0.0000 0.0000 -0.4787 0.0179 -0.3732 0.0791 -0.2361 0.1681 126. (0.00017) RY*( 8) C 5 s( 0.00%)p 1.00( 59.87%)d 0.67( 40.13%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0004 0.0548 0.7716 -0.0178 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6022 -0.0172 -0.1676 -0.1013 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 127. (0.00012) RY*( 9) C 5 s( 16.43%)p 1.87( 30.65%)d 3.22( 52.92%) -0.0000 0.0107 0.3794 -0.1386 -0.0327 -0.0000 0.0000 0.0000 0.0000 -0.0173 -0.3809 -0.1638 -0.2291 0.0195 -0.0706 -0.1370 0.2401 0.0000 -0.0000 0.0000 -0.0000 -0.4707 0.1133 0.4663 -0.0785 0.1174 0.2394 128. (0.00009) RY*(10) C 5 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 129. (0.00006) RY*(11) C 5 s( 3.75%)p20.86( 78.31%)d 4.78( 17.93%) 130. (0.00005) RY*(12) C 5 s( 7.07%)p 2.31( 16.37%)d10.82( 76.56%) 131. (0.00003) RY*(13) C 5 s( 0.00%)p 1.00( 11.51%)d 7.69( 88.49%) 132. (0.00002) RY*(14) C 5 s( 0.00%)p 1.00( 41.31%)d 1.42( 58.69%) 133. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 88.20%)d 0.13( 11.80%) 134. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 3.27%)d29.54( 96.73%) 135. (0.00001) RY*(17) C 5 s( 10.35%)p 1.18( 12.19%)d 7.48( 77.45%) 136. (0.00001) RY*(18) C 5 s( 5.26%)p15.91( 83.72%)d 2.09( 11.02%) 137. (0.00000) RY*(19) C 5 s( 4.65%)p18.15( 84.49%)d 2.33( 10.86%) 138. (0.00001) RY*(20) C 5 s( 3.73%)p 1.27( 4.73%)d24.55( 91.54%) 139. (0.00000) RY*(21) C 5 s( 95.07%)p 0.01( 1.02%)d 0.04( 3.91%) 140. (0.00001) RY*(22) C 5 s( 6.97%)p 2.38( 16.58%)d10.98( 76.46%) 141. (0.00490) RY*( 1) C 6 s( 0.67%)p99.99( 93.64%)d 8.50( 5.69%) 0.0000 -0.0481 0.0604 0.0264 0.0068 -0.0000 -0.0000 -0.0000 -0.0000 0.0580 -0.9384 -0.0469 -0.0811 -0.0039 -0.2007 0.0557 0.0156 -0.0000 -0.0000 -0.0000 -0.0000 -0.0653 -0.0785 0.1539 -0.1096 0.0763 -0.0708 142. (0.00159) RY*( 2) C 6 s( 0.74%)p99.99( 92.45%)d 9.24( 6.81%) 0.0000 0.0033 0.0199 0.0834 -0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0123 0.1836 0.0415 0.0453 -0.0177 -0.8695 0.3223 0.1636 -0.0000 -0.0000 -0.0000 0.0000 0.0759 -0.0782 -0.0704 -0.0788 -0.2084 0.0403 143. (0.00096) RY*( 3) C 6 s( 0.00%)p 1.00( 92.79%)d 0.08( 7.21%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0172 0.9050 -0.2541 -0.2098 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.1223 -0.1821 0.1549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 144. (0.00087) RY*( 4) C 6 s( 9.46%)p 5.46( 51.61%)d 4.11( 38.93%) 0.0000 0.0063 0.2021 0.2318 -0.0034 -0.0000 -0.0000 -0.0000 0.0000 -0.0017 0.0979 -0.0372 -0.0549 -0.0270 -0.2332 -0.6364 0.2048 -0.0000 0.0000 -0.0000 -0.0000 -0.3433 -0.2505 -0.0193 0.2183 0.1525 -0.3707 145. (0.00077) RY*( 5) C 6 s( 0.00%)p 1.00( 74.70%)d 0.34( 25.30%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0298 0.2253 0.8039 -0.2216 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.4298 0.0824 0.2273 -0.0992 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 146. (0.00058) RY*( 6) C 6 s( 34.34%)p 0.16( 5.64%)d 1.75( 60.02%) -0.0000 0.0051 0.4923 0.3177 -0.0075 0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0589 -0.0037 -0.0958 0.0021 -0.0789 -0.1934 -0.0109 0.0000 0.0000 0.0000 -0.0000 0.0034 0.4588 0.3436 -0.1463 0.0892 0.4923 147. (0.00041) RY*( 7) C 6 s( 0.00%)p 1.00( 8.70%)d10.49( 91.30%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0097 -0.0706 0.1934 0.2110 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3005 -0.3455 -0.5900 0.5960 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 148. (0.00035) RY*( 8) C 6 s( 49.39%)p 0.62( 30.70%)d 0.40( 19.91%) -0.0000 0.0041 0.6869 0.1458 -0.0282 0.0000 -0.0000 0.0000 -0.0000 -0.0116 0.0714 0.0138 0.1354 0.0022 0.2121 0.4729 -0.1211 0.0000 -0.0000 -0.0000 0.0000 -0.0878 -0.3927 -0.0171 -0.0094 0.0609 -0.1818 149. (0.00022) RY*( 9) C 6 s( 54.50%)p 0.67( 36.74%)d 0.16( 8.75%) -0.0000 0.0057 -0.2630 0.6862 0.0704 -0.0000 0.0000 -0.0000 0.0000 0.0096 0.0064 -0.4372 -0.3348 0.0049 0.1270 0.2037 -0.0799 -0.0000 0.0000 0.0000 -0.0000 -0.1071 -0.0006 -0.0560 0.1014 -0.2480 -0.0339 150. (0.00021) RY*(10) C 6 s( 0.00%)p 1.00( 7.02%)d13.24( 92.98%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0024 0.1084 0.1119 -0.2144 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4137 -0.6697 0.4541 0.3223 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 151. (0.00011) RY*(11) C 6 s( 13.58%)p 3.12( 42.41%)d 3.24( 44.01%) 0.0000 -0.0158 0.0145 0.3616 -0.0678 -0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0981 0.6016 0.0922 0.0109 0.1130 -0.1673 -0.0562 -0.0000 0.0000 0.0000 -0.0000 0.0916 0.1146 -0.2951 -0.3769 -0.3825 -0.2076 152. (0.00006) RY*(12) C 6 s( 1.43%)p55.47( 79.56%)d13.26( 19.01%) 153. (0.00005) RY*(13) C 6 s( 5.16%)p 1.44( 7.43%)d16.95( 87.41%) 154. (0.00004) RY*(14) C 6 s( 0.00%)p 1.00( 51.97%)d 0.92( 48.03%) 155. (0.00003) RY*(15) C 6 s( 1.95%)p 8.90( 17.34%)d41.41( 80.71%) 156. (0.00002) RY*(16) C 6 s( 0.00%)p 1.00( 54.83%)d 0.82( 45.17%) 157. (0.00000) RY*(17) C 6 s( 98.90%)p 0.01( 0.81%)d 0.00( 0.29%) 158. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 10.12%)d 8.88( 89.88%) 159. (0.00000) RY*(19) C 6 s( 16.73%)p 1.84( 30.82%)d 3.14( 52.45%) 160. (0.00001) RY*(20) C 6 s( 0.91%)p22.28( 20.38%)d86.04( 78.70%) 161. (0.00000) RY*(21) C 6 s( 11.76%)p 7.12( 83.76%)d 0.38( 4.48%) 162. (0.00000) RY*(22) C 6 s( 0.74%)p 8.95( 6.66%)d99.99( 92.59%) 163. (0.00098) RY*( 1) H 7 s( 98.11%)p 0.02( 1.89%) 0.0039 0.9905 0.0005 0.0000 0.1362 -0.0190 164. (0.00015) RY*( 2) H 7 s( 9.32%)p 9.73( 90.68%) -0.0022 -0.0158 0.3049 -0.0000 -0.0196 -0.9520 165. (0.00013) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 166. (0.00013) RY*( 4) H 7 s( 90.17%)p 0.11( 9.83%) 0.0016 -0.0060 0.9496 -0.0000 0.0822 0.3025 167. (0.00004) RY*( 5) H 7 s( 2.44%)p40.06( 97.56%) 168. (0.00424) RY*( 1) C 8 s( 0.01%)p 1.00( 95.46%)d 0.05( 4.53%) 0.0000 -0.0042 0.0043 -0.0043 0.0001 -0.0153 0.5592 -0.0179 0.0292 0.0021 -0.0229 -0.0037 0.0018 0.0218 -0.7977 0.0469 -0.0310 0.0411 0.0401 0.0285 0.0807 -0.0815 -0.0434 -0.0409 -0.0739 0.0560 0.1260 169. (0.00224) RY*( 2) C 8 s( 5.61%)p14.92( 83.66%)d 1.91( 10.73%) -0.0000 0.0250 0.2284 0.0573 -0.0006 0.0110 -0.6220 -0.0170 -0.0548 -0.0047 0.4881 0.0054 -0.0025 0.0044 -0.4529 -0.0461 -0.0266 -0.0542 -0.2528 -0.0063 0.0125 -0.0585 -0.1402 0.0234 0.0909 -0.0400 0.0824 170. (0.00097) RY*( 3) C 8 s( 5.29%)p12.72( 67.30%)d 5.18( 27.41%) -0.0000 -0.0058 0.2056 0.1028 0.0053 0.0061 0.0865 0.2960 -0.0686 0.0337 0.1505 0.7212 -0.1292 -0.0002 0.0555 0.0954 -0.0192 -0.1699 0.2025 0.0399 -0.1275 -0.0504 0.1125 -0.2549 -0.0570 -0.2984 0.1180 171. (0.00084) RY*( 4) C 8 s( 5.60%)p15.24( 85.35%)d 1.62( 9.05%) 0.0000 0.0006 0.0399 0.2331 -0.0075 -0.0158 -0.3960 -0.0596 0.0778 -0.0235 -0.7071 0.2126 0.2654 -0.0058 -0.2566 -0.0690 -0.0051 -0.0531 0.0624 0.1724 -0.1558 -0.0201 0.0387 -0.0220 -0.1293 0.0884 -0.0532 172. (0.00064) RY*( 5) C 8 s( 70.66%)p 0.24( 17.19%)d 0.17( 12.15%) 0.0000 -0.0054 0.6272 0.5596 -0.0012 -0.0077 0.1576 -0.1444 -0.0990 0.0096 0.0766 -0.2612 -0.0133 -0.0015 0.1067 -0.1434 -0.1002 0.1407 0.1900 0.1536 -0.0148 0.0735 0.1604 -0.0246 0.0707 0.0698 -0.0157 173. (0.00030) RY*( 6) C 8 s( 9.33%)p 0.92( 8.54%)d 8.80( 82.13%) 0.0000 0.0004 -0.0873 0.2927 -0.0011 0.0044 -0.0010 -0.0713 -0.0357 -0.0019 -0.0495 -0.0403 0.2323 -0.0113 0.0183 0.1345 0.0493 0.3225 0.0754 -0.2968 0.0987 -0.0099 -0.3308 0.2145 -0.1483 -0.6515 0.1090 174. (0.00025) RY*( 7) C 8 s( 24.38%)p 0.98( 23.83%)d 2.12( 51.79%) -0.0000 0.0041 -0.2698 0.4135 -0.0041 0.0096 0.0821 0.3925 -0.1289 -0.0045 0.0247 0.0596 0.1261 0.0108 0.0201 -0.2005 0.0038 0.1426 -0.5475 -0.0990 0.1738 0.2374 0.2022 -0.1823 -0.0989 0.1263 0.0400 175. (0.00018) RY*( 8) C 8 s( 10.38%)p 3.55( 36.81%)d 5.09( 52.81%) -0.0000 0.0048 0.2888 -0.1393 0.0308 0.0038 -0.0563 0.3823 0.2573 -0.0061 -0.1177 -0.1200 -0.0352 -0.0010 -0.0468 -0.2536 0.2378 -0.1586 0.0931 -0.3758 0.2395 -0.1405 0.3473 0.3514 -0.1223 -0.0607 0.1145 176. (0.00012) RY*( 9) C 8 s( 6.04%)p 4.84( 29.20%)d10.73( 64.76%) -0.0000 0.0051 -0.0192 0.2446 0.0108 0.0102 -0.0342 0.2520 -0.0885 -0.0184 -0.0514 0.1487 -0.3445 0.0148 0.0054 0.1165 -0.2486 0.0975 0.1301 -0.2946 0.0667 -0.2464 -0.3824 0.2389 -0.0328 0.4056 -0.3168 177. (0.00009) RY*(10) C 8 s( 15.45%)p 2.31( 35.66%)d 3.17( 48.89%) 178. (0.00005) RY*(11) C 8 s( 3.61%)p13.52( 48.80%)d13.19( 47.59%) 179. (0.00005) RY*(12) C 8 s( 2.82%)p23.30( 65.60%)d11.22( 31.59%) 180. (0.00002) RY*(13) C 8 s( 1.74%)p12.62( 21.91%)d43.99( 76.36%) 181. (0.00002) RY*(14) C 8 s( 5.48%)p 6.21( 34.02%)d11.04( 60.50%) 182. (0.00001) RY*(15) C 8 s( 10.30%)p 1.90( 19.60%)d 6.80( 70.09%) 183. (0.00001) RY*(16) C 8 s( 0.84%)p 5.06( 4.26%)d99.99( 94.90%) 184. (0.00001) RY*(17) C 8 s( 4.31%)p 1.08( 4.65%)d21.12( 91.04%) 185. (0.00001) RY*(18) C 8 s( 1.59%)p19.69( 31.36%)d42.09( 67.05%) 186. (0.00000) RY*(19) C 8 s( 0.88%)p89.92( 78.99%)d22.91( 20.13%) 187. (0.00000) RY*(20) C 8 s( 13.40%)p 5.24( 70.26%)d 1.22( 16.33%) 188. (0.00000) RY*(21) C 8 s( 98.46%)p 0.01( 1.00%)d 0.01( 0.54%) 189. (0.00000) RY*(22) C 8 s( 3.90%)p 9.44( 36.85%)d15.17( 59.25%) 190. (0.00424) RY*( 1) C 9 s( 0.01%)p 1.00( 95.46%)d 0.05( 4.53%) 0.0000 -0.0042 0.0043 -0.0043 0.0001 -0.0153 0.5592 -0.0179 0.0292 -0.0021 0.0229 0.0037 -0.0018 0.0218 -0.7977 0.0469 -0.0310 -0.0411 -0.0401 0.0285 0.0807 0.0815 0.0434 -0.0409 -0.0739 0.0560 0.1260 191. (0.00224) RY*( 2) C 9 s( 5.61%)p14.92( 83.66%)d 1.91( 10.73%) -0.0000 0.0250 0.2284 0.0573 -0.0006 0.0110 -0.6220 -0.0170 -0.0548 0.0047 -0.4881 -0.0054 0.0025 0.0044 -0.4529 -0.0461 -0.0266 0.0542 0.2528 -0.0063 0.0125 0.0585 0.1402 0.0234 0.0909 -0.0400 0.0824 192. (0.00097) RY*( 3) C 9 s( 5.29%)p12.72( 67.30%)d 5.18( 27.41%) -0.0000 -0.0058 0.2056 0.1028 0.0053 0.0061 0.0865 0.2960 -0.0686 -0.0337 -0.1505 -0.7212 0.1292 -0.0002 0.0555 0.0954 -0.0192 0.1699 -0.2025 0.0399 -0.1275 0.0504 -0.1125 -0.2549 -0.0570 -0.2984 0.1180 193. (0.00084) RY*( 4) C 9 s( 5.60%)p15.24( 85.35%)d 1.62( 9.05%) 0.0000 0.0006 0.0399 0.2331 -0.0075 -0.0158 -0.3960 -0.0596 0.0778 0.0235 0.7071 -0.2126 -0.2654 -0.0058 -0.2566 -0.0690 -0.0051 0.0531 -0.0624 0.1724 -0.1558 0.0201 -0.0387 -0.0220 -0.1293 0.0884 -0.0532 194. (0.00064) RY*( 5) C 9 s( 70.66%)p 0.24( 17.19%)d 0.17( 12.15%) 0.0000 -0.0054 0.6272 0.5596 -0.0012 -0.0077 0.1576 -0.1444 -0.0990 -0.0096 -0.0766 0.2612 0.0133 -0.0015 0.1067 -0.1434 -0.1002 -0.1407 -0.1900 0.1536 -0.0148 -0.0735 -0.1604 -0.0246 0.0707 0.0698 -0.0157 195. (0.00030) RY*( 6) C 9 s( 9.33%)p 0.92( 8.54%)d 8.80( 82.13%) 0.0000 0.0004 -0.0873 0.2927 -0.0011 0.0044 -0.0010 -0.0713 -0.0357 0.0019 0.0495 0.0403 -0.2323 -0.0113 0.0183 0.1345 0.0493 -0.3225 -0.0754 -0.2968 0.0987 0.0099 0.3308 0.2145 -0.1483 -0.6515 0.1090 196. (0.00025) RY*( 7) C 9 s( 24.38%)p 0.98( 23.83%)d 2.12( 51.79%) -0.0000 0.0041 -0.2698 0.4135 -0.0041 0.0096 0.0821 0.3925 -0.1289 0.0045 -0.0247 -0.0596 -0.1261 0.0108 0.0201 -0.2005 0.0038 -0.1426 0.5475 -0.0990 0.1738 -0.2374 -0.2022 -0.1823 -0.0989 0.1263 0.0400 197. (0.00018) RY*( 8) C 9 s( 10.38%)p 3.55( 36.81%)d 5.09( 52.81%) -0.0000 0.0048 0.2888 -0.1393 0.0308 0.0038 -0.0563 0.3823 0.2573 0.0061 0.1177 0.1200 0.0352 -0.0010 -0.0468 -0.2536 0.2378 0.1586 -0.0931 -0.3758 0.2395 0.1405 -0.3473 0.3514 -0.1223 -0.0607 0.1145 198. (0.00012) RY*( 9) C 9 s( 6.04%)p 4.84( 29.20%)d10.73( 64.76%) -0.0000 0.0051 -0.0192 0.2446 0.0108 0.0102 -0.0342 0.2520 -0.0885 0.0184 0.0514 -0.1487 0.3445 0.0148 0.0054 0.1165 -0.2486 -0.0975 -0.1301 -0.2946 0.0667 0.2464 0.3824 0.2389 -0.0328 0.4056 -0.3168 199. (0.00009) RY*(10) C 9 s( 15.45%)p 2.31( 35.66%)d 3.17( 48.89%) 200. (0.00005) RY*(11) C 9 s( 3.61%)p13.52( 48.80%)d13.19( 47.59%) 201. (0.00005) RY*(12) C 9 s( 2.82%)p23.30( 65.60%)d11.22( 31.59%) 202. (0.00002) RY*(13) C 9 s( 1.74%)p12.62( 21.91%)d43.99( 76.36%) 203. (0.00002) RY*(14) C 9 s( 5.48%)p 6.21( 34.02%)d11.04( 60.50%) 204. (0.00001) RY*(15) C 9 s( 10.30%)p 1.90( 19.60%)d 6.80( 70.09%) 205. (0.00001) RY*(16) C 9 s( 0.84%)p 5.06( 4.26%)d99.99( 94.90%) 206. (0.00001) RY*(17) C 9 s( 4.31%)p 1.08( 4.65%)d21.12( 91.04%) 207. (0.00001) RY*(18) C 9 s( 1.59%)p19.69( 31.36%)d42.09( 67.05%) 208. (0.00000) RY*(19) C 9 s( 0.88%)p89.92( 78.99%)d22.91( 20.13%) 209. (0.00000) RY*(20) C 9 s( 13.40%)p 5.24( 70.26%)d 1.22( 16.33%) 210. (0.00000) RY*(21) C 9 s( 98.46%)p 0.01( 1.00%)d 0.01( 0.54%) 211. (0.00000) RY*(22) C 9 s( 3.90%)p 9.44( 36.85%)d15.17( 59.25%) 212. (0.00114) RY*( 1) H 10 s( 98.30%)p 0.02( 1.70%) -0.0036 0.9915 0.0015 0.0354 0.1024 0.0725 213. (0.00012) RY*( 2) H 10 s( 70.67%)p 0.41( 29.33%) -0.0015 -0.0273 0.8402 0.5381 0.0281 0.0538 214. (0.00013) RY*( 3) H 10 s( 2.04%)p48.12( 97.96%) 0.0013 -0.0481 0.1343 -0.2118 0.8556 -0.4502 215. (0.00008) RY*( 4) H 10 s( 27.88%)p 2.59( 72.12%) 216. (0.00004) RY*( 5) H 10 s( 1.14%)p86.40( 98.86%) 217. (0.00087) RY*( 1) H 11 s( 96.65%)p 0.03( 3.35%) -0.0035 0.9831 0.0050 0.1104 0.1423 0.0326 218. (0.00013) RY*( 2) H 11 s( 68.86%)p 0.45( 31.14%) -0.0014 -0.0738 0.8265 0.2574 0.1751 0.4631 219. (0.00013) RY*( 3) H 11 s( 0.39%)p99.99( 99.61%) -0.0023 0.0593 0.0183 0.5492 -0.8333 -0.0134 220. (0.00007) RY*( 4) H 11 s( 30.57%)p 2.27( 69.43%) 221. (0.00003) RY*( 5) H 11 s( 3.56%)p27.08( 96.44%) 222. (0.00087) RY*( 1) H 12 s( 96.65%)p 0.03( 3.35%) -0.0035 0.9831 0.0050 0.1104 -0.1423 0.0326 223. (0.00013) RY*( 2) H 12 s( 68.86%)p 0.45( 31.14%) -0.0014 -0.0738 0.8265 0.2574 -0.1751 0.4631 224. (0.00013) RY*( 3) H 12 s( 0.39%)p99.99( 99.61%) -0.0023 0.0593 0.0183 0.5492 0.8333 -0.0134 225. (0.00007) RY*( 4) H 12 s( 30.57%)p 2.27( 69.43%) 226. (0.00003) RY*( 5) H 12 s( 3.56%)p27.08( 96.44%) 227. (0.00114) RY*( 1) H 13 s( 98.30%)p 0.02( 1.70%) -0.0036 0.9915 0.0015 0.0354 -0.1024 0.0725 228. (0.00012) RY*( 2) H 13 s( 70.67%)p 0.41( 29.33%) -0.0015 -0.0273 0.8402 0.5381 -0.0281 0.0538 229. (0.00013) RY*( 3) H 13 s( 2.04%)p48.12( 97.96%) 0.0013 -0.0481 0.1343 -0.2118 -0.8556 -0.4502 230. (0.00008) RY*( 4) H 13 s( 27.88%)p 2.59( 72.12%) 231. (0.00004) RY*( 5) H 13 s( 1.14%)p86.40( 98.86%) 232. (0.00080) RY*( 1) H 14 s( 98.36%)p 0.02( 1.64%) -0.0015 0.9918 0.0024 0.0000 -0.0999 0.0800 233. (0.00024) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 234. (0.00019) RY*( 3) H 14 s( 89.48%)p 0.12( 10.52%) 0.0062 -0.0043 0.9459 0.0000 0.1903 0.2627 235. (0.00005) RY*( 4) H 14 s( 7.13%)p13.02( 92.87%) 236. (0.00004) RY*( 5) H 14 s( 5.08%)p18.69( 94.92%) 237. (0.00080) RY*( 1) H 15 s( 98.36%)p 0.02( 1.64%) -0.0015 0.9918 0.0024 0.0000 0.0999 0.0800 238. (0.00024) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 239. (0.00019) RY*( 3) H 15 s( 89.48%)p 0.12( 10.52%) 0.0062 -0.0043 0.9459 0.0000 -0.1903 0.2627 240. (0.00005) RY*( 4) H 15 s( 7.13%)p13.02( 92.87%) 241. (0.00004) RY*( 5) H 15 s( 5.08%)p18.69( 94.92%) 242. (0.00098) RY*( 1) H 16 s( 98.11%)p 0.02( 1.89%) 0.0039 0.9905 0.0005 0.0000 -0.1362 -0.0190 243. (0.00015) RY*( 2) H 16 s( 9.32%)p 9.73( 90.68%) -0.0022 -0.0158 0.3049 -0.0000 0.0196 -0.9520 244. (0.00013) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 245. (0.00013) RY*( 4) H 16 s( 90.17%)p 0.11( 9.83%) 0.0016 -0.0060 0.9496 -0.0000 -0.0822 0.3025 246. (0.00004) RY*( 5) H 16 s( 2.44%)p40.06( 97.56%) 247. (0.00114) RY*( 1) H 17 s( 98.30%)p 0.02( 1.70%) -0.0036 0.9915 0.0015 -0.0354 0.1024 0.0725 248. (0.00012) RY*( 2) H 17 s( 70.67%)p 0.41( 29.33%) -0.0015 -0.0273 0.8402 -0.5381 0.0281 0.0538 249. (0.00013) RY*( 3) H 17 s( 2.04%)p48.12( 97.96%) 0.0013 -0.0481 0.1343 0.2118 0.8556 -0.4502 250. (0.00008) RY*( 4) H 17 s( 27.88%)p 2.59( 72.12%) 251. (0.00004) RY*( 5) H 17 s( 1.14%)p86.40( 98.86%) 252. (0.00087) RY*( 1) H 18 s( 96.65%)p 0.03( 3.35%) -0.0035 0.9831 0.0050 -0.1104 0.1423 0.0326 253. (0.00013) RY*( 2) H 18 s( 68.86%)p 0.45( 31.14%) -0.0014 -0.0738 0.8265 -0.2574 0.1751 0.4631 254. (0.00013) RY*( 3) H 18 s( 0.39%)p99.99( 99.61%) -0.0023 0.0593 0.0183 -0.5492 -0.8333 -0.0134 255. (0.00007) RY*( 4) H 18 s( 30.57%)p 2.27( 69.43%) 256. (0.00003) RY*( 5) H 18 s( 3.56%)p27.08( 96.44%) 257. (0.00087) RY*( 1) H 19 s( 96.65%)p 0.03( 3.35%) -0.0035 0.9831 0.0050 -0.1104 -0.1423 0.0326 258. (0.00013) RY*( 2) H 19 s( 68.86%)p 0.45( 31.14%) -0.0014 -0.0738 0.8265 -0.2574 -0.1751 0.4631 259. (0.00013) RY*( 3) H 19 s( 0.39%)p99.99( 99.61%) -0.0023 0.0593 0.0183 -0.5492 0.8333 -0.0134 260. (0.00007) RY*( 4) H 19 s( 30.57%)p 2.27( 69.43%) 261. (0.00003) RY*( 5) H 19 s( 3.56%)p27.08( 96.44%) 262. (0.00114) RY*( 1) H 20 s( 98.30%)p 0.02( 1.70%) -0.0036 0.9915 0.0015 -0.0354 -0.1024 0.0725 263. (0.00012) RY*( 2) H 20 s( 70.67%)p 0.41( 29.33%) -0.0015 -0.0273 0.8402 -0.5381 -0.0281 0.0538 264. (0.00013) RY*( 3) H 20 s( 2.04%)p48.12( 97.96%) 0.0013 -0.0481 0.1343 0.2118 -0.8556 -0.4502 265. (0.00008) RY*( 4) H 20 s( 27.88%)p 2.59( 72.12%) 266. (0.00004) RY*( 5) H 20 s( 1.14%)p86.40( 98.86%) 267. (0.01324) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 0.0236 -0.0291 -0.0001 0.0010 -0.8496 0.0111 0.0117 0.0004 -0.0171 0.0155 0.0002 -0.0005 0.0067 -0.0045 -0.0043 0.0047 -0.0036 0.0025 -0.0259 0.0010 -0.0179 0.0037 ( 50.00%) -0.7071* C 2 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 0.0236 -0.0291 -0.0001 0.0010 0.8496 -0.0111 -0.0117 -0.0004 -0.0171 0.0155 0.0002 -0.0005 -0.0067 0.0045 -0.0043 0.0047 0.0036 -0.0025 -0.0259 0.0010 -0.0179 0.0037 268. (0.02269) BD*( 1) C 1 - C 6 ( 50.78%) 0.7126* C 1 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0004 0.5241 0.0028 -0.0063 -0.0001 -0.6814 -0.0082 0.0118 0.0016 0.2956 -0.0291 -0.0017 0.0011 0.4141 0.0025 -0.0055 -0.0006 -0.0088 -0.0029 -0.0228 0.0036 0.0047 0.0021 0.0167 -0.0018 -0.0047 0.0014 ( 49.22%) -0.7016* C 6 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0001 0.5021 -0.0046 0.0023 -0.0002 0.7064 -0.0177 -0.0060 0.0006 -0.2562 -0.0418 0.0056 0.0003 -0.4245 0.0090 0.0045 0.0004 -0.0183 -0.0055 -0.0161 0.0013 0.0096 0.0026 0.0084 -0.0018 -0.0059 0.0002 269. (0.01180) BD*( 1) C 1 - H 19 ( 39.90%) 0.6317* C 1 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) 0.0001 -0.4762 0.0071 -0.0060 -0.0001 -0.7302 -0.0044 -0.0090 -0.0012 -0.3059 0.0012 -0.0043 -0.0004 -0.3809 -0.0155 -0.0015 -0.0005 -0.0126 -0.0046 -0.0192 -0.0021 -0.0096 0.0008 -0.0128 -0.0031 0.0017 0.0029 ( 60.10%) -0.7752* H 19 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0011 0.0000 0.0148 0.0071 0.0076 270. (0.01307) BD*( 1) C 1 - H 20 ( 40.16%) 0.6337* C 1 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) -0.0002 0.4720 -0.0088 0.0060 0.0000 -0.0055 -0.0150 0.0027 0.0004 0.3071 -0.0040 0.0029 0.0000 -0.8255 -0.0098 -0.0076 -0.0011 -0.0030 0.0028 0.0056 -0.0024 -0.0156 -0.0037 -0.0007 -0.0014 0.0231 0.0039 ( 59.84%) -0.7736* H 20 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0016 0.0001 -0.0006 -0.0075 0.0169 271. (0.02269) BD*( 1) C 2 - C 3 ( 50.78%) 0.7126* C 2 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0004 0.5241 0.0028 -0.0063 -0.0001 -0.6814 -0.0082 0.0118 0.0016 -0.2956 0.0291 0.0017 -0.0011 0.4141 0.0025 -0.0055 -0.0006 0.0088 0.0029 -0.0228 0.0036 -0.0047 -0.0021 0.0167 -0.0018 -0.0047 0.0014 ( 49.22%) -0.7016* C 3 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0001 0.5021 -0.0046 0.0023 -0.0002 0.7064 -0.0177 -0.0060 0.0006 0.2562 0.0418 -0.0056 -0.0003 -0.4245 0.0090 0.0045 0.0004 0.0183 0.0055 -0.0161 0.0013 -0.0096 -0.0026 0.0084 -0.0018 -0.0059 0.0002 272. (0.01307) BD*( 1) C 2 - H 17 ( 40.16%) 0.6337* C 2 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) -0.0002 0.4720 -0.0088 0.0060 0.0000 -0.0055 -0.0150 0.0027 0.0004 -0.3071 0.0040 -0.0029 -0.0000 -0.8255 -0.0098 -0.0076 -0.0011 0.0030 -0.0028 0.0056 -0.0024 0.0156 0.0037 -0.0007 -0.0014 0.0231 0.0039 ( 59.84%) -0.7736* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0016 0.0001 -0.0006 0.0075 0.0169 273. (0.01180) BD*( 1) C 2 - H 18 ( 39.90%) 0.6317* C 2 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) 0.0001 -0.4762 0.0071 -0.0060 -0.0001 -0.7302 -0.0044 -0.0090 -0.0012 0.3059 -0.0012 0.0043 0.0004 -0.3809 -0.0155 -0.0015 -0.0005 0.0126 0.0046 -0.0192 -0.0021 0.0096 -0.0008 -0.0128 -0.0031 0.0017 0.0029 ( 60.10%) -0.7752* H 18 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0011 0.0000 0.0148 -0.0071 0.0076 274. (0.02285) BD*( 1) C 3 - C 4 ( 48.76%) 0.6983* C 3 s( 26.59%)p 2.76( 73.30%)d 0.00( 0.10%) -0.0002 -0.5156 0.0052 -0.0037 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.3071 -0.0405 0.0033 -0.0017 -0.7977 0.0261 0.0044 0.0011 -0.0000 -0.0000 0.0000 -0.0000 -0.0227 -0.0059 0.0055 0.0011 -0.0213 0.0023 ( 51.24%) -0.7158* C 4 s( 31.90%)p 2.13( 68.00%)d 0.00( 0.10%) -0.0000 -0.5647 0.0094 0.0026 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.3935 -0.0485 0.0002 -0.0008 0.7226 0.0170 -0.0185 -0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0057 -0.0080 0.0109 -0.0044 -0.0274 -0.0008 275. (0.02269) BD*( 1) C 3 - C 9 ( 49.22%) 0.7016* C 3 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0001 -0.5021 0.0046 -0.0023 0.0002 0.7064 -0.0177 -0.0060 0.0006 -0.2562 -0.0418 0.0056 0.0003 0.4245 -0.0090 -0.0045 -0.0004 0.0183 0.0055 -0.0161 0.0013 0.0096 0.0026 -0.0084 0.0018 0.0059 -0.0002 ( 50.78%) -0.7126* C 9 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) -0.0004 -0.5241 -0.0028 0.0063 0.0001 -0.6814 -0.0082 0.0118 0.0016 0.2956 -0.0291 -0.0017 0.0011 -0.4141 -0.0025 0.0055 0.0006 0.0088 0.0029 -0.0228 0.0036 0.0047 0.0021 -0.0167 0.0018 0.0047 -0.0014 276. (0.01802) BD*( 1) C 3 - H 16 ( 39.41%) 0.6278* C 3 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) -0.0002 0.4765 0.0129 -0.0064 0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.8776 -0.0238 -0.0162 -0.0026 0.0315 -0.0007 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0052 -0.0015 -0.0215 0.0044 -0.0134 0.0018 ( 60.59%) -0.7784* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0013 0.0006 0.0000 0.0197 -0.0017 277. (0.01355) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 37.71%)p 1.65( 62.14%)d 0.00( 0.15%) 0.0001 0.6137 0.0230 -0.0038 0.0001 0.0000 0.0000 0.0000 0.0000 0.7843 -0.0264 -0.0102 0.0036 0.0521 -0.0522 0.0052 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0011 -0.0367 -0.0004 -0.0058 -0.0109 ( 50.00%) -0.7071* C 5 s( 37.71%)p 1.65( 62.14%)d 0.00( 0.15%) 0.0001 0.6137 0.0230 -0.0038 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.7843 0.0264 0.0102 -0.0036 0.0521 -0.0522 0.0052 -0.0008 -0.0000 0.0000 -0.0000 0.0000 0.0037 -0.0011 -0.0367 -0.0004 -0.0058 -0.0109 278. (0.05759) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9992 0.0280 0.0137 0.0034 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0223 0.0078 -0.0059 0.0018 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9992 0.0280 0.0137 0.0034 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0223 -0.0078 -0.0059 0.0018 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 279. (0.01748) BD*( 1) C 4 - H 15 ( 39.67%) 0.6299* C 4 s( 30.17%)p 2.31( 69.79%)d 0.00( 0.04%) -0.0004 0.5491 -0.0103 0.0056 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.4747 -0.0070 -0.0016 0.0005 0.6873 0.0082 0.0054 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0121 -0.0109 -0.0008 -0.0023 0.0120 0.0051 ( 60.33%) -0.7767* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 0.0009 -0.0000 0.0100 -0.0196 280. (0.02285) BD*( 1) C 5 - C 6 ( 51.24%) 0.7158* C 5 s( 31.90%)p 2.13( 68.00%)d 0.00( 0.10%) 0.0000 0.5647 -0.0094 -0.0026 0.0004 -0.0000 0.0000 0.0000 0.0000 0.3935 -0.0485 0.0002 -0.0008 -0.7226 -0.0170 0.0185 0.0043 -0.0000 0.0000 -0.0000 0.0000 -0.0057 -0.0080 -0.0109 0.0044 0.0274 0.0008 ( 48.76%) -0.6983* C 6 s( 26.59%)p 2.76( 73.30%)d 0.00( 0.10%) 0.0002 0.5156 -0.0052 0.0037 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.3071 -0.0405 0.0033 -0.0017 0.7977 -0.0261 -0.0044 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0227 -0.0059 -0.0055 -0.0011 0.0213 -0.0023 281. (0.01748) BD*( 1) C 5 - H 14 ( 39.67%) 0.6299* C 5 s( 30.17%)p 2.31( 69.79%)d 0.00( 0.04%) 0.0004 -0.5491 0.0103 -0.0056 0.0005 0.0000 -0.0000 -0.0000 -0.0000 -0.4747 -0.0070 -0.0016 0.0005 -0.6873 -0.0082 -0.0054 0.0010 0.0000 -0.0000 0.0000 -0.0000 -0.0121 -0.0109 0.0008 0.0023 -0.0120 -0.0051 ( 60.33%) -0.7767* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 -0.0009 -0.0000 0.0100 0.0196 282. (0.01802) BD*( 1) C 6 - H 7 ( 39.41%) 0.6278* C 6 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) 0.0002 -0.4765 -0.0129 0.0064 -0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.8776 -0.0238 -0.0162 -0.0026 -0.0315 0.0007 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0052 -0.0015 0.0215 -0.0044 0.0134 -0.0018 ( 60.59%) -0.7784* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0013 -0.0006 -0.0000 0.0197 0.0017 283. (0.02269) BD*( 1) C 6 - C 8 ( 49.22%) 0.7016* C 6 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0001 -0.5021 0.0046 -0.0023 0.0002 0.7064 -0.0177 -0.0060 0.0006 0.2562 0.0418 -0.0056 -0.0003 0.4245 -0.0090 -0.0045 -0.0004 -0.0183 -0.0055 -0.0161 0.0013 -0.0096 -0.0026 -0.0084 0.0018 0.0059 -0.0002 ( 50.78%) -0.7126* C 8 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.10%) -0.0004 -0.5241 -0.0028 0.0063 0.0001 -0.6814 -0.0082 0.0118 0.0016 -0.2956 0.0291 0.0017 -0.0011 -0.4141 -0.0025 0.0055 0.0006 -0.0088 -0.0029 -0.0228 0.0036 -0.0047 -0.0021 -0.0167 0.0018 0.0047 -0.0014 284. (0.01324) BD*( 1) C 8 - C 9 ( 50.00%) 0.7071* C 8 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 -0.0236 0.0291 0.0001 -0.0010 -0.8496 0.0111 0.0117 0.0004 -0.0171 0.0155 0.0002 -0.0005 -0.0067 0.0045 0.0043 -0.0047 -0.0036 0.0025 -0.0259 0.0010 -0.0179 0.0037 ( 50.00%) -0.7071* C 9 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0001 0.5239 0.0160 -0.0063 -0.0000 -0.0236 0.0291 0.0001 -0.0010 0.8496 -0.0111 -0.0117 -0.0004 -0.0171 0.0155 0.0002 -0.0005 0.0067 -0.0045 0.0043 -0.0047 0.0036 -0.0025 -0.0259 0.0010 -0.0179 0.0037 285. (0.01180) BD*( 1) C 8 - H 12 ( 39.90%) 0.6317* C 8 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) -0.0001 0.4762 -0.0071 0.0060 0.0001 -0.7302 -0.0044 -0.0090 -0.0012 0.3059 -0.0012 0.0043 0.0004 0.3809 0.0155 0.0015 0.0005 -0.0126 -0.0046 -0.0192 -0.0021 0.0096 -0.0008 0.0128 0.0031 -0.0017 -0.0029 ( 60.10%) -0.7752* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0011 -0.0000 0.0148 -0.0071 -0.0076 286. (0.01307) BD*( 1) C 8 - H 13 ( 40.16%) 0.6337* C 8 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) -0.0002 0.4720 -0.0088 0.0060 0.0000 0.0055 0.0150 -0.0027 -0.0004 0.3071 -0.0040 0.0029 0.0000 -0.8255 -0.0098 -0.0076 -0.0011 0.0030 -0.0028 -0.0056 0.0024 -0.0156 -0.0037 -0.0007 -0.0014 0.0231 0.0039 ( 59.84%) -0.7736* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0016 0.0001 0.0006 -0.0075 0.0169 287. (0.01307) BD*( 1) C 9 - H 10 ( 40.16%) 0.6337* C 9 s( 22.29%)p 3.48( 77.63%)d 0.00( 0.09%) -0.0002 0.4720 -0.0088 0.0060 0.0000 0.0055 0.0150 -0.0027 -0.0004 -0.3071 0.0040 -0.0029 -0.0000 -0.8255 -0.0098 -0.0076 -0.0011 -0.0030 0.0028 -0.0056 0.0024 0.0156 0.0037 -0.0007 -0.0014 0.0231 0.0039 ( 59.84%) -0.7736* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0016 0.0001 0.0006 0.0075 0.0169 288. (0.01180) BD*( 1) C 9 - H 11 ( 39.90%) 0.6317* C 9 s( 22.69%)p 3.40( 77.23%)d 0.00( 0.08%) -0.0001 0.4762 -0.0071 0.0060 0.0001 -0.7302 -0.0044 -0.0090 -0.0012 -0.3059 0.0012 -0.0043 -0.0004 0.3809 0.0155 0.0015 0.0005 0.0126 0.0046 -0.0192 -0.0021 -0.0096 0.0008 0.0128 0.0031 -0.0017 -0.0029 ( 60.10%) -0.7752* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0011 -0.0000 0.0148 0.0071 -0.0076 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 1) C 1 - H 20 159.1 92.1 160.0 93.3 1.0 -- -- -- 6. BD ( 1) C 2 - H 17 159.1 267.9 160.0 266.7 1.0 -- -- -- 8. BD ( 1) C 3 - C 4 24.3 90.0 -- -- -- 154.3 270.0 1.3 12. BD ( 2) C 4 - C 5 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) C 5 - C 6 155.7 90.0 154.3 90.0 1.3 -- -- -- 20. BD ( 1) C 8 - H 13 159.1 87.9 160.0 86.7 1.0 -- -- -- 21. BD ( 1) C 9 - H 10 159.1 272.1 160.0 273.3 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /276. BD*( 1) C 3 - H 16 1.72 1.01 0.037 1. BD ( 1) C 1 - C 2 /282. BD*( 1) C 6 - H 7 1.72 1.01 0.037 2. BD ( 1) C 1 - C 6 /120. RY*( 2) C 5 0.91 1.25 0.030 2. BD ( 1) C 1 - C 6 /168. RY*( 1) C 8 0.96 1.46 0.034 2. BD ( 1) C 1 - C 6 /267. BD*( 1) C 1 - C 2 0.53 0.95 0.020 2. BD ( 1) C 1 - C 6 /272. BD*( 1) C 2 - H 17 0.56 0.99 0.021 2. BD ( 1) C 1 - C 6 /273. BD*( 1) C 2 - H 18 0.56 1.00 0.021 2. BD ( 1) C 1 - C 6 /278. BD*( 2) C 4 - C 5 2.11 0.63 0.033 2. BD ( 1) C 1 - C 6 /280. BD*( 1) C 5 - C 6 0.82 1.00 0.026 2. BD ( 1) C 1 - C 6 /281. BD*( 1) C 5 - H 14 1.50 1.03 0.035 2. BD ( 1) C 1 - C 6 /282. BD*( 1) C 6 - H 7 0.53 1.00 0.021 2. BD ( 1) C 1 - C 6 /283. BD*( 1) C 6 - C 8 0.61 0.95 0.022 2. BD ( 1) C 1 - C 6 /285. BD*( 1) C 8 - H 12 1.79 1.00 0.038 3. BD ( 1) C 1 - H 19 / 53. RY*( 1) C 2 0.56 1.37 0.025 3. BD ( 1) C 1 - H 19 /271. BD*( 1) C 2 - C 3 0.76 0.86 0.023 3. BD ( 1) C 1 - H 19 /272. BD*( 1) C 2 - H 17 0.74 0.90 0.023 3. BD ( 1) C 1 - H 19 /273. BD*( 1) C 2 - H 18 0.91 0.91 0.026 3. BD ( 1) C 1 - H 19 /283. BD*( 1) C 6 - C 8 2.64 0.86 0.043 4. BD ( 1) C 1 - H 20 / 53. RY*( 1) C 2 0.51 1.37 0.024 4. BD ( 1) C 1 - H 20 /271. BD*( 1) C 2 - C 3 0.79 0.86 0.023 4. BD ( 1) C 1 - H 20 /272. BD*( 1) C 2 - H 17 0.88 0.90 0.025 4. BD ( 1) C 1 - H 20 /273. BD*( 1) C 2 - H 18 0.71 0.91 0.023 4. BD ( 1) C 1 - H 20 /280. BD*( 1) C 5 - C 6 2.80 0.91 0.045 5. BD ( 1) C 2 - C 3 / 98. RY*( 2) C 4 0.91 1.25 0.030 5. BD ( 1) C 2 - C 3 /190. RY*( 1) C 9 0.96 1.46 0.034 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 1 - C 2 0.53 0.95 0.020 5. BD ( 1) C 2 - C 3 /269. BD*( 1) C 1 - H 19 0.56 1.00 0.021 5. BD ( 1) C 2 - C 3 /270. BD*( 1) C 1 - H 20 0.56 0.99 0.021 5. BD ( 1) C 2 - C 3 /274. BD*( 1) C 3 - C 4 0.82 1.00 0.026 5. BD ( 1) C 2 - C 3 /275. BD*( 1) C 3 - C 9 0.61 0.95 0.022 5. BD ( 1) C 2 - C 3 /276. BD*( 1) C 3 - H 16 0.53 1.00 0.021 5. BD ( 1) C 2 - C 3 /278. BD*( 2) C 4 - C 5 2.11 0.63 0.033 5. BD ( 1) C 2 - C 3 /279. BD*( 1) C 4 - H 15 1.50 1.03 0.035 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 9 - H 11 1.79 1.00 0.038 6. BD ( 1) C 2 - H 17 / 31. RY*( 1) C 1 0.51 1.37 0.024 6. BD ( 1) C 2 - H 17 /268. BD*( 1) C 1 - C 6 0.79 0.86 0.023 6. BD ( 1) C 2 - H 17 /269. BD*( 1) C 1 - H 19 0.71 0.91 0.023 6. BD ( 1) C 2 - H 17 /270. BD*( 1) C 1 - H 20 0.88 0.90 0.025 6. BD ( 1) C 2 - H 17 /274. BD*( 1) C 3 - C 4 2.80 0.91 0.045 7. BD ( 1) C 2 - H 18 / 31. RY*( 1) C 1 0.56 1.37 0.025 7. BD ( 1) C 2 - H 18 /268. BD*( 1) C 1 - C 6 0.76 0.86 0.023 7. BD ( 1) C 2 - H 18 /269. BD*( 1) C 1 - H 19 0.91 0.91 0.026 7. BD ( 1) C 2 - H 18 /270. BD*( 1) C 1 - H 20 0.74 0.90 0.023 7. BD ( 1) C 2 - H 18 /275. BD*( 1) C 3 - C 9 2.64 0.86 0.043 8. BD ( 1) C 3 - C 4 / 53. RY*( 1) C 2 0.58 1.49 0.026 8. BD ( 1) C 3 - C 4 /119. RY*( 1) C 5 1.99 1.91 0.055 8. BD ( 1) C 3 - C 4 /121. RY*( 3) C 5 0.91 1.79 0.036 8. BD ( 1) C 3 - C 4 /190. RY*( 1) C 9 0.58 1.49 0.026 8. BD ( 1) C 3 - C 4 /271. BD*( 1) C 2 - C 3 0.72 0.97 0.024 8. BD ( 1) C 3 - C 4 /272. BD*( 1) C 2 - H 17 1.68 1.02 0.037 8. BD ( 1) C 3 - C 4 /275. BD*( 1) C 3 - C 9 0.72 0.97 0.024 8. BD ( 1) C 3 - C 4 /276. BD*( 1) C 3 - H 16 0.66 1.03 0.023 8. BD ( 1) C 3 - C 4 /277. BD*( 1) C 4 - C 5 2.41 1.26 0.049 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 5 - H 14 4.57 1.06 0.062 8. BD ( 1) C 3 - C 4 /287. BD*( 1) C 9 - H 10 1.68 1.02 0.037 9. BD ( 1) C 3 - C 9 / 53. RY*( 1) C 2 0.96 1.46 0.034 9. BD ( 1) C 3 - C 9 / 98. RY*( 2) C 4 0.91 1.25 0.030 9. BD ( 1) C 3 - C 9 /271. BD*( 1) C 2 - C 3 0.61 0.95 0.022 9. BD ( 1) C 3 - C 9 /273. BD*( 1) C 2 - H 18 1.79 1.00 0.038 9. BD ( 1) C 3 - C 9 /274. BD*( 1) C 3 - C 4 0.82 1.00 0.026 9. BD ( 1) C 3 - C 9 /276. BD*( 1) C 3 - H 16 0.53 1.00 0.021 9. BD ( 1) C 3 - C 9 /278. BD*( 2) C 4 - C 5 2.11 0.63 0.033 9. BD ( 1) C 3 - C 9 /279. BD*( 1) C 4 - H 15 1.50 1.03 0.035 9. BD ( 1) C 3 - C 9 /284. BD*( 1) C 8 - C 9 0.53 0.95 0.020 9. BD ( 1) C 3 - C 9 /285. BD*( 1) C 8 - H 12 0.56 1.00 0.021 9. BD ( 1) C 3 - C 9 /286. BD*( 1) C 8 - H 13 0.56 0.99 0.021 10. BD ( 1) C 3 - H 16 / 97. RY*( 1) C 4 0.88 1.79 0.036 10. BD ( 1) C 3 - H 16 /267. BD*( 1) C 1 - C 2 2.58 0.86 0.042 10. BD ( 1) C 3 - H 16 /277. BD*( 1) C 4 - C 5 2.60 1.15 0.049 10. BD ( 1) C 3 - H 16 /284. BD*( 1) C 8 - C 9 2.58 0.86 0.042 11. BD ( 1) C 4 - C 5 / 75. RY*( 1) C 3 1.46 1.77 0.046 11. BD ( 1) C 4 - C 5 / 76. RY*( 2) C 3 0.90 1.64 0.034 11. BD ( 1) C 4 - C 5 / 99. RY*( 3) C 4 0.55 1.92 0.029 11. BD ( 1) C 4 - C 5 /121. RY*( 3) C 5 0.55 1.92 0.029 11. BD ( 1) C 4 - C 5 /141. RY*( 1) C 6 1.46 1.77 0.046 11. BD ( 1) C 4 - C 5 /142. RY*( 2) C 6 0.90 1.64 0.034 11. BD ( 1) C 4 - C 5 /274. BD*( 1) C 3 - C 4 1.68 1.15 0.039 11. BD ( 1) C 4 - C 5 /276. BD*( 1) C 3 - H 16 1.26 1.15 0.034 11. BD ( 1) C 4 - C 5 /279. BD*( 1) C 4 - H 15 1.68 1.18 0.040 11. BD ( 1) C 4 - C 5 /280. BD*( 1) C 5 - C 6 1.68 1.15 0.039 11. BD ( 1) C 4 - C 5 /281. BD*( 1) C 5 - H 14 1.68 1.18 0.040 11. BD ( 1) C 4 - C 5 /282. BD*( 1) C 6 - H 7 1.26 1.15 0.034 12. BD ( 2) C 4 - C 5 /268. BD*( 1) C 1 - C 6 2.19 0.63 0.033 12. BD ( 2) C 4 - C 5 /270. BD*( 1) C 1 - H 20 0.77 0.68 0.021 12. BD ( 2) C 4 - C 5 /271. BD*( 1) C 2 - C 3 2.19 0.63 0.033 12. BD ( 2) C 4 - C 5 /272. BD*( 1) C 2 - H 17 0.77 0.68 0.021 12. BD ( 2) C 4 - C 5 /275. BD*( 1) C 3 - C 9 2.19 0.63 0.033 12. BD ( 2) C 4 - C 5 /283. BD*( 1) C 6 - C 8 2.19 0.63 0.033 12. BD ( 2) C 4 - C 5 /286. BD*( 1) C 8 - H 13 0.77 0.68 0.021 12. BD ( 2) C 4 - C 5 /287. BD*( 1) C 9 - H 10 0.77 0.68 0.021 13. BD ( 1) C 4 - H 15 / 75. RY*( 1) C 3 0.78 1.56 0.031 13. BD ( 1) C 4 - H 15 /119. RY*( 1) C 5 1.15 1.82 0.041 13. BD ( 1) C 4 - H 15 /121. RY*( 3) C 5 1.31 1.70 0.042 13. BD ( 1) C 4 - H 15 /271. BD*( 1) C 2 - C 3 0.73 0.88 0.023 13. BD ( 1) C 4 - H 15 /275. BD*( 1) C 3 - C 9 0.73 0.88 0.023 13. BD ( 1) C 4 - H 15 /276. BD*( 1) C 3 - H 16 0.59 0.94 0.021 13. BD ( 1) C 4 - H 15 /277. BD*( 1) C 4 - C 5 1.48 1.17 0.037 13. BD ( 1) C 4 - H 15 /280. BD*( 1) C 5 - C 6 3.91 0.94 0.054 14. BD ( 1) C 5 - C 6 / 31. RY*( 1) C 1 0.58 1.49 0.026 14. BD ( 1) C 5 - C 6 / 97. RY*( 1) C 4 1.99 1.91 0.055 14. BD ( 1) C 5 - C 6 / 99. RY*( 3) C 4 0.91 1.79 0.036 14. BD ( 1) C 5 - C 6 /168. RY*( 1) C 8 0.58 1.49 0.026 14. BD ( 1) C 5 - C 6 /268. BD*( 1) C 1 - C 6 0.72 0.97 0.024 14. BD ( 1) C 5 - C 6 /270. BD*( 1) C 1 - H 20 1.68 1.02 0.037 14. BD ( 1) C 5 - C 6 /277. BD*( 1) C 4 - C 5 2.41 1.26 0.049 14. BD ( 1) C 5 - C 6 /279. BD*( 1) C 4 - H 15 4.57 1.06 0.062 14. BD ( 1) C 5 - C 6 /282. BD*( 1) C 6 - H 7 0.66 1.03 0.023 14. BD ( 1) C 5 - C 6 /283. BD*( 1) C 6 - C 8 0.72 0.97 0.024 14. BD ( 1) C 5 - C 6 /286. BD*( 1) C 8 - H 13 1.68 1.02 0.037 15. BD ( 1) C 5 - H 14 / 97. RY*( 1) C 4 1.15 1.82 0.041 15. BD ( 1) C 5 - H 14 / 99. RY*( 3) C 4 1.31 1.70 0.042 15. BD ( 1) C 5 - H 14 /141. RY*( 1) C 6 0.78 1.56 0.031 15. BD ( 1) C 5 - H 14 /268. BD*( 1) C 1 - C 6 0.73 0.88 0.023 15. BD ( 1) C 5 - H 14 /274. BD*( 1) C 3 - C 4 3.91 0.94 0.054 15. BD ( 1) C 5 - H 14 /277. BD*( 1) C 4 - C 5 1.48 1.17 0.037 15. BD ( 1) C 5 - H 14 /282. BD*( 1) C 6 - H 7 0.59 0.94 0.021 15. BD ( 1) C 5 - H 14 /283. BD*( 1) C 6 - C 8 0.73 0.88 0.023 16. BD ( 1) C 6 - H 7 /119. RY*( 1) C 5 0.88 1.79 0.036 16. BD ( 1) C 6 - H 7 /267. BD*( 1) C 1 - C 2 2.58 0.86 0.042 16. BD ( 1) C 6 - H 7 /277. BD*( 1) C 4 - C 5 2.60 1.15 0.049 16. BD ( 1) C 6 - H 7 /284. BD*( 1) C 8 - C 9 2.58 0.86 0.042 17. BD ( 1) C 6 - C 8 / 31. RY*( 1) C 1 0.96 1.46 0.034 17. BD ( 1) C 6 - C 8 /120. RY*( 2) C 5 0.91 1.25 0.030 17. BD ( 1) C 6 - C 8 /268. BD*( 1) C 1 - C 6 0.61 0.95 0.022 17. BD ( 1) C 6 - C 8 /269. BD*( 1) C 1 - H 19 1.79 1.00 0.038 17. BD ( 1) C 6 - C 8 /278. BD*( 2) C 4 - C 5 2.11 0.63 0.033 17. BD ( 1) C 6 - C 8 /280. BD*( 1) C 5 - C 6 0.82 1.00 0.026 17. BD ( 1) C 6 - C 8 /281. BD*( 1) C 5 - H 14 1.50 1.03 0.035 17. BD ( 1) C 6 - C 8 /282. BD*( 1) C 6 - H 7 0.53 1.00 0.021 17. BD ( 1) C 6 - C 8 /284. BD*( 1) C 8 - C 9 0.53 0.95 0.020 17. BD ( 1) C 6 - C 8 /287. BD*( 1) C 9 - H 10 0.56 0.99 0.021 17. BD ( 1) C 6 - C 8 /288. BD*( 1) C 9 - H 11 0.56 1.00 0.021 18. BD ( 1) C 8 - C 9 /276. BD*( 1) C 3 - H 16 1.72 1.01 0.037 18. BD ( 1) C 8 - C 9 /282. BD*( 1) C 6 - H 7 1.72 1.01 0.037 19. BD ( 1) C 8 - H 12 /190. RY*( 1) C 9 0.56 1.37 0.025 19. BD ( 1) C 8 - H 12 /268. BD*( 1) C 1 - C 6 2.64 0.86 0.043 19. BD ( 1) C 8 - H 12 /275. BD*( 1) C 3 - C 9 0.76 0.86 0.023 19. BD ( 1) C 8 - H 12 /287. BD*( 1) C 9 - H 10 0.74 0.90 0.023 19. BD ( 1) C 8 - H 12 /288. BD*( 1) C 9 - H 11 0.91 0.91 0.026 20. BD ( 1) C 8 - H 13 /190. RY*( 1) C 9 0.51 1.37 0.024 20. BD ( 1) C 8 - H 13 /275. BD*( 1) C 3 - C 9 0.79 0.86 0.023 20. BD ( 1) C 8 - H 13 /280. BD*( 1) C 5 - C 6 2.80 0.91 0.045 20. BD ( 1) C 8 - H 13 /287. BD*( 1) C 9 - H 10 0.88 0.90 0.025 20. BD ( 1) C 8 - H 13 /288. BD*( 1) C 9 - H 11 0.71 0.91 0.023 21. BD ( 1) C 9 - H 10 /168. RY*( 1) C 8 0.51 1.37 0.024 21. BD ( 1) C 9 - H 10 /274. BD*( 1) C 3 - C 4 2.80 0.91 0.045 21. BD ( 1) C 9 - H 10 /283. BD*( 1) C 6 - C 8 0.79 0.86 0.023 21. BD ( 1) C 9 - H 10 /285. BD*( 1) C 8 - H 12 0.71 0.91 0.023 21. BD ( 1) C 9 - H 10 /286. BD*( 1) C 8 - H 13 0.88 0.90 0.025 22. BD ( 1) C 9 - H 11 /168. RY*( 1) C 8 0.56 1.37 0.025 22. BD ( 1) C 9 - H 11 /271. BD*( 1) C 2 - C 3 2.64 0.86 0.043 22. BD ( 1) C 9 - H 11 /283. BD*( 1) C 6 - C 8 0.76 0.86 0.023 22. BD ( 1) C 9 - H 11 /285. BD*( 1) C 8 - H 12 0.91 0.91 0.026 22. BD ( 1) C 9 - H 11 /286. BD*( 1) C 8 - H 13 0.74 0.90 0.023 23. CR ( 1) C 1 / 56. RY*( 4) C 2 0.68 11.00 0.077 23. CR ( 1) C 1 /143. RY*( 3) C 6 0.85 11.01 0.086 24. CR ( 1) C 2 / 34. RY*( 4) C 1 0.68 11.00 0.077 24. CR ( 1) C 2 / 77. RY*( 3) C 3 0.85 11.01 0.086 25. CR ( 1) C 3 / 56. RY*( 4) C 2 0.67 11.00 0.077 25. CR ( 1) C 3 /193. RY*( 4) C 9 0.67 11.00 0.077 26. CR ( 1) C 4 / 76. RY*( 2) C 3 1.29 10.92 0.106 26. CR ( 1) C 4 /121. RY*( 3) C 5 2.44 11.20 0.148 26. CR ( 1) C 4 /277. BD*( 1) C 4 - C 5 0.96 10.67 0.091 26. CR ( 1) C 4 /280. BD*( 1) C 5 - C 6 0.60 10.44 0.071 26. CR ( 1) C 4 /281. BD*( 1) C 5 - H 14 0.68 10.47 0.075 27. CR ( 1) C 5 / 99. RY*( 3) C 4 2.44 11.20 0.148 27. CR ( 1) C 5 /142. RY*( 2) C 6 1.29 10.92 0.106 27. CR ( 1) C 5 /274. BD*( 1) C 3 - C 4 0.60 10.44 0.071 27. CR ( 1) C 5 /277. BD*( 1) C 4 - C 5 0.96 10.67 0.091 27. CR ( 1) C 5 /279. BD*( 1) C 4 - H 15 0.68 10.47 0.075 28. CR ( 1) C 6 / 34. RY*( 4) C 1 0.67 11.00 0.077 28. CR ( 1) C 6 /171. RY*( 4) C 8 0.67 11.00 0.077 29. CR ( 1) C 8 /143. RY*( 3) C 6 0.85 11.01 0.086 29. CR ( 1) C 8 /193. RY*( 4) C 9 0.68 11.00 0.077 30. CR ( 1) C 9 / 77. RY*( 3) C 3 0.85 11.01 0.086 30. CR ( 1) C 9 /171. RY*( 4) C 8 0.68 11.00 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H12) 1. BD ( 1) C 1 - C 2 1.98436 -0.57932 276(v),282(v) 2. BD ( 1) C 1 - C 6 1.96864 -0.57201 278(v),285(v),281(v),168(v) 120(v),280(g),283(g),273(v) 272(v),282(g),267(g) 3. BD ( 1) C 1 - H 19 1.98353 -0.48161 283(v),273(v),271(v),272(v) 53(v) 4. BD ( 1) C 1 - H 20 1.98087 -0.48200 280(v),272(v),271(v),273(v) 53(v) 5. BD ( 1) C 2 - C 3 1.96864 -0.57201 278(v),288(v),279(v),190(v) 98(v),274(g),275(g),269(v) 270(v),276(g),267(g) 6. BD ( 1) C 2 - H 17 1.98087 -0.48200 274(v),270(v),268(v),269(v) 31(v) 7. BD ( 1) C 2 - H 18 1.98353 -0.48161 275(v),269(v),268(v),270(v) 31(v) 8. BD ( 1) C 3 - C 4 1.97083 -0.59930 281(v),277(g),119(v),272(v) 287(v),121(v),271(g),275(g) 276(g),53(v),190(v) 9. BD ( 1) C 3 - C 9 1.96864 -0.57201 278(v),273(v),279(v),53(v) 98(v),274(g),271(g),285(v) 286(v),276(g),284(g) 10. BD ( 1) C 3 - H 16 1.97558 -0.48210 277(v),267(v),284(v),97(v) 11. BD ( 1) C 4 - C 5 1.98135 -0.72161 274(g),280(g),279(g),281(g) 75(v),141(v),276(v),282(v) 76(v),142(v),99(g),121(g) 12. BD ( 2) C 4 - C 5 1.95947 -0.25862 268(v),271(v),275(v),283(v) 270(r),272(r),286(r),287(r) 13. BD ( 1) C 4 - H 15 1.98116 -0.51035 280(v),277(g),121(v),119(v) 75(v),271(v),275(v),276(v) 14. BD ( 1) C 5 - C 6 1.97083 -0.59930 279(v),277(g),97(v),270(v) 286(v),99(v),268(g),283(g) 282(g),31(v),168(v) 15. BD ( 1) C 5 - H 14 1.98116 -0.51035 274(v),277(g),99(v),97(v) 141(v),268(v),283(v),282(v) 16. BD ( 1) C 6 - H 7 1.97558 -0.48210 277(v),267(v),284(v),119(v) 17. BD ( 1) C 6 - C 8 1.96864 -0.57201 278(v),269(v),281(v),31(v) 120(v),280(g),268(g),288(v) 287(v),282(g),284(g) 18. BD ( 1) C 8 - C 9 1.98436 -0.57932 276(v),282(v) 19. BD ( 1) C 8 - H 12 1.98353 -0.48161 268(v),288(v),275(v),287(v) 190(v) 20. BD ( 1) C 8 - H 13 1.98087 -0.48200 280(v),287(v),275(v),288(v) 190(v) 21. BD ( 1) C 9 - H 10 1.98087 -0.48200 274(v),286(v),283(v),285(v) 168(v) 22. BD ( 1) C 9 - H 11 1.98353 -0.48161 271(v),285(v),283(v),286(v) 168(v) 23. CR ( 1) C 1 1.99927 -10.02025 143(v),56(v) 24. CR ( 1) C 2 1.99927 -10.02025 77(v),34(v) 25. CR ( 1) C 3 1.99922 -10.02974 56(v),193(v) 26. CR ( 1) C 4 1.99905 -10.00976 121(v),76(v),277(g),281(v) 280(v) 27. CR ( 1) C 5 1.99905 -10.00976 99(v),142(v),277(g),279(v) 274(v) 28. CR ( 1) C 6 1.99922 -10.02974 34(v),171(v) 29. CR ( 1) C 8 1.99927 -10.02025 143(v),193(v) 30. CR ( 1) C 9 1.99927 -10.02025 77(v),171(v) 31. RY*( 1) C 1 0.00424 0.89162 32. RY*( 2) C 1 0.00224 0.99114 33. RY*( 3) C 1 0.00097 0.84892 34. RY*( 4) C 1 0.00084 0.97519 35. RY*( 5) C 1 0.00064 1.36435 36. RY*( 6) C 1 0.00030 1.73781 37. RY*( 7) C 1 0.00025 1.76769 38. RY*( 8) C 1 0.00018 1.49035 39. RY*( 9) C 1 0.00012 2.16072 40. RY*( 10) C 1 0.00009 1.40974 41. RY*( 11) C 1 0.00005 2.42982 42. RY*( 12) C 1 0.00005 1.31311 43. RY*( 13) C 1 0.00002 3.19872 44. RY*( 14) C 1 0.00002 2.00282 45. RY*( 15) C 1 0.00001 2.14153 46. RY*( 16) C 1 0.00001 3.21384 47. RY*( 17) C 1 0.00001 3.50865 48. RY*( 18) C 1 0.00001 1.63644 49. RY*( 19) C 1 0.00000 2.47868 50. RY*( 20) C 1 0.00000 2.03025 51. RY*( 21) C 1 0.00000 22.98471 52. RY*( 22) C 1 0.00000 2.00834 53. RY*( 1) C 2 0.00424 0.89162 54. RY*( 2) C 2 0.00224 0.99114 55. RY*( 3) C 2 0.00097 0.84892 56. RY*( 4) C 2 0.00084 0.97519 57. RY*( 5) C 2 0.00064 1.36435 58. RY*( 6) C 2 0.00030 1.73781 59. RY*( 7) C 2 0.00025 1.76769 60. RY*( 8) C 2 0.00018 1.49035 61. RY*( 9) C 2 0.00012 2.16072 62. RY*( 10) C 2 0.00009 1.40974 63. RY*( 11) C 2 0.00005 2.42982 64. RY*( 12) C 2 0.00005 1.31311 65. RY*( 13) C 2 0.00002 3.19872 66. RY*( 14) C 2 0.00002 2.00282 67. RY*( 15) C 2 0.00001 2.14153 68. RY*( 16) C 2 0.00001 3.21384 69. RY*( 17) C 2 0.00001 3.50865 70. RY*( 18) C 2 0.00001 1.63644 71. RY*( 19) C 2 0.00000 2.47868 72. RY*( 20) C 2 0.00000 2.03025 73. RY*( 21) C 2 0.00000 22.98471 74. RY*( 22) C 2 0.00000 2.00834 75. RY*( 1) C 3 0.00490 1.05200 76. RY*( 2) C 3 0.00159 0.91512 77. RY*( 3) C 3 0.00096 0.98783 78. RY*( 4) C 3 0.00087 1.42611 79. RY*( 5) C 3 0.00077 0.94248 80. RY*( 6) C 3 0.00058 2.12620 81. RY*( 7) C 3 0.00041 3.19245 82. RY*( 8) C 3 0.00035 1.48011 83. RY*( 9) C 3 0.00022 1.42721 84. RY*( 10) C 3 0.00021 1.62207 85. RY*( 11) C 3 0.00011 1.38092 86. RY*( 12) C 3 0.00006 2.89480 87. RY*( 13) C 3 0.00005 2.21709 88. RY*( 14) C 3 0.00004 2.84593 89. RY*( 15) C 3 0.00003 1.98611 90. RY*( 16) C 3 0.00002 1.42779 91. RY*( 17) C 3 0.00000 22.89126 92. RY*( 18) C 3 0.00000 3.02192 93. RY*( 19) C 3 0.00000 1.15298 94. RY*( 20) C 3 0.00001 3.22575 95. RY*( 21) C 3 0.00000 2.77899 96. RY*( 22) C 3 0.00000 3.11293 97. RY*( 1) C 4 0.00495 1.30871 98. RY*( 2) C 4 0.00296 0.67511 99. RY*( 3) C 4 0.00254 1.19396 100. RY*( 4) C 4 0.00087 1.01081 101. RY*( 5) C 4 0.00051 1.61163 102. RY*( 6) C 4 0.00033 1.14177 103. RY*( 7) C 4 0.00024 1.77668 104. RY*( 8) C 4 0.00017 0.92222 105. RY*( 9) C 4 0.00012 1.64458 106. RY*( 10) C 4 0.00009 1.27282 107. RY*( 11) C 4 0.00006 1.97281 108. RY*( 12) C 4 0.00005 1.72369 109. RY*( 13) C 4 0.00003 2.99957 110. RY*( 14) C 4 0.00002 0.90381 111. RY*( 15) C 4 0.00000 2.81077 112. RY*( 16) C 4 0.00000 3.41714 113. RY*( 17) C 4 0.00001 2.92222 114. RY*( 18) C 4 0.00001 2.16176 115. RY*( 19) C 4 0.00000 2.74877 116. RY*( 20) C 4 0.00001 3.39420 117. RY*( 21) C 4 0.00000 21.51661 118. RY*( 22) C 4 0.00001 3.51338 119. RY*( 1) C 5 0.00495 1.30871 120. RY*( 2) C 5 0.00296 0.67511 121. RY*( 3) C 5 0.00254 1.19396 122. RY*( 4) C 5 0.00087 1.01081 123. RY*( 5) C 5 0.00051 1.61163 124. RY*( 6) C 5 0.00033 1.14177 125. RY*( 7) C 5 0.00024 1.77668 126. RY*( 8) C 5 0.00017 0.92222 127. RY*( 9) C 5 0.00012 1.64458 128. RY*( 10) C 5 0.00009 1.27282 129. RY*( 11) C 5 0.00006 1.97281 130. RY*( 12) C 5 0.00005 1.72369 131. RY*( 13) C 5 0.00003 2.99957 132. RY*( 14) C 5 0.00002 0.90381 133. RY*( 15) C 5 0.00000 2.81077 134. RY*( 16) C 5 0.00000 3.41714 135. RY*( 17) C 5 0.00001 2.92222 136. RY*( 18) C 5 0.00001 2.16176 137. RY*( 19) C 5 0.00000 2.74877 138. RY*( 20) C 5 0.00001 3.39420 139. RY*( 21) C 5 0.00000 21.51661 140. RY*( 22) C 5 0.00001 3.51338 141. RY*( 1) C 6 0.00490 1.05200 142. RY*( 2) C 6 0.00159 0.91512 143. RY*( 3) C 6 0.00096 0.98783 144. RY*( 4) C 6 0.00087 1.42611 145. RY*( 5) C 6 0.00077 0.94248 146. RY*( 6) C 6 0.00058 2.12620 147. RY*( 7) C 6 0.00041 3.19245 148. RY*( 8) C 6 0.00035 1.48011 149. RY*( 9) C 6 0.00022 1.42721 150. RY*( 10) C 6 0.00021 1.62207 151. RY*( 11) C 6 0.00011 1.38092 152. RY*( 12) C 6 0.00006 2.89480 153. RY*( 13) C 6 0.00005 2.21709 154. RY*( 14) C 6 0.00004 2.84593 155. RY*( 15) C 6 0.00003 1.98611 156. RY*( 16) C 6 0.00002 1.42779 157. RY*( 17) C 6 0.00000 22.89126 158. RY*( 18) C 6 0.00000 3.02192 159. RY*( 19) C 6 0.00000 1.15298 160. RY*( 20) C 6 0.00001 3.22575 161. RY*( 21) C 6 0.00000 2.77899 162. RY*( 22) C 6 0.00000 3.11293 163. RY*( 1) H 7 0.00098 0.98355 164. RY*( 2) H 7 0.00015 2.37677 165. RY*( 3) H 7 0.00013 2.30011 166. RY*( 4) H 7 0.00013 2.30533 167. RY*( 5) H 7 0.00004 2.90336 168. RY*( 1) C 8 0.00424 0.89162 169. RY*( 2) C 8 0.00224 0.99114 170. RY*( 3) C 8 0.00097 0.84892 171. RY*( 4) C 8 0.00084 0.97519 172. RY*( 5) C 8 0.00064 1.36435 173. RY*( 6) C 8 0.00030 1.73781 174. RY*( 7) C 8 0.00025 1.76769 175. RY*( 8) C 8 0.00018 1.49035 176. RY*( 9) C 8 0.00012 2.16072 177. RY*( 10) C 8 0.00009 1.40974 178. RY*( 11) C 8 0.00005 2.42982 179. RY*( 12) C 8 0.00005 1.31311 180. RY*( 13) C 8 0.00002 3.19872 181. RY*( 14) C 8 0.00002 2.00282 182. RY*( 15) C 8 0.00001 2.14153 183. RY*( 16) C 8 0.00001 3.21384 184. RY*( 17) C 8 0.00001 3.50865 185. RY*( 18) C 8 0.00001 1.63644 186. RY*( 19) C 8 0.00000 2.47868 187. RY*( 20) C 8 0.00000 2.03025 188. RY*( 21) C 8 0.00000 22.98471 189. RY*( 22) C 8 0.00000 2.00834 190. RY*( 1) C 9 0.00424 0.89162 191. RY*( 2) C 9 0.00224 0.99114 192. RY*( 3) C 9 0.00097 0.84892 193. RY*( 4) C 9 0.00084 0.97519 194. RY*( 5) C 9 0.00064 1.36435 195. RY*( 6) C 9 0.00030 1.73781 196. RY*( 7) C 9 0.00025 1.76769 197. RY*( 8) C 9 0.00018 1.49035 198. RY*( 9) C 9 0.00012 2.16072 199. RY*( 10) C 9 0.00009 1.40974 200. RY*( 11) C 9 0.00005 2.42982 201. RY*( 12) C 9 0.00005 1.31311 202. RY*( 13) C 9 0.00002 3.19872 203. RY*( 14) C 9 0.00002 2.00282 204. RY*( 15) C 9 0.00001 2.14153 205. RY*( 16) C 9 0.00001 3.21384 206. RY*( 17) C 9 0.00001 3.50865 207. RY*( 18) C 9 0.00001 1.63644 208. RY*( 19) C 9 0.00000 2.47868 209. RY*( 20) C 9 0.00000 2.03025 210. RY*( 21) C 9 0.00000 22.98471 211. RY*( 22) C 9 0.00000 2.00834 212. RY*( 1) H 10 0.00114 0.84803 213. RY*( 2) H 10 0.00012 2.10413 214. RY*( 3) H 10 0.00013 2.22362 215. RY*( 4) H 10 0.00008 2.30893 216. RY*( 5) H 10 0.00004 2.85293 217. RY*( 1) H 11 0.00087 0.88281 218. RY*( 2) H 11 0.00013 2.05137 219. RY*( 3) H 11 0.00013 2.25415 220. RY*( 4) H 11 0.00007 2.23840 221. RY*( 5) H 11 0.00003 2.93032 222. RY*( 1) H 12 0.00087 0.88281 223. RY*( 2) H 12 0.00013 2.05137 224. RY*( 3) H 12 0.00013 2.25415 225. RY*( 4) H 12 0.00007 2.23840 226. RY*( 5) H 12 0.00003 2.93032 227. RY*( 1) H 13 0.00114 0.84803 228. RY*( 2) H 13 0.00012 2.10413 229. RY*( 3) H 13 0.00013 2.22362 230. RY*( 4) H 13 0.00008 2.30893 231. RY*( 5) H 13 0.00004 2.85293 232. RY*( 1) H 14 0.00080 1.20541 233. RY*( 2) H 14 0.00024 2.00963 234. RY*( 3) H 14 0.00019 2.02625 235. RY*( 4) H 14 0.00005 2.63350 236. RY*( 5) H 14 0.00004 2.48501 237. RY*( 1) H 15 0.00080 1.20541 238. RY*( 2) H 15 0.00024 2.00963 239. RY*( 3) H 15 0.00019 2.02625 240. RY*( 4) H 15 0.00005 2.63350 241. RY*( 5) H 15 0.00004 2.48501 242. RY*( 1) H 16 0.00098 0.98355 243. RY*( 2) H 16 0.00015 2.37677 244. RY*( 3) H 16 0.00013 2.30011 245. RY*( 4) H 16 0.00013 2.30533 246. RY*( 5) H 16 0.00004 2.90336 247. RY*( 1) H 17 0.00114 0.84803 248. RY*( 2) H 17 0.00012 2.10413 249. RY*( 3) H 17 0.00013 2.22362 250. RY*( 4) H 17 0.00008 2.30893 251. RY*( 5) H 17 0.00004 2.85293 252. RY*( 1) H 18 0.00087 0.88281 253. RY*( 2) H 18 0.00013 2.05137 254. RY*( 3) H 18 0.00013 2.25415 255. RY*( 4) H 18 0.00007 2.23840 256. RY*( 5) H 18 0.00003 2.93032 257. RY*( 1) H 19 0.00087 0.88281 258. RY*( 2) H 19 0.00013 2.05137 259. RY*( 3) H 19 0.00013 2.25415 260. RY*( 4) H 19 0.00007 2.23840 261. RY*( 5) H 19 0.00003 2.93032 262. RY*( 1) H 20 0.00114 0.84803 263. RY*( 2) H 20 0.00012 2.10413 264. RY*( 3) H 20 0.00013 2.22362 265. RY*( 4) H 20 0.00008 2.30893 266. RY*( 5) H 20 0.00004 2.85293 267. BD*( 1) C 1 - C 2 0.01324 0.37884 268. BD*( 1) C 1 - C 6 0.02269 0.37439 269. BD*( 1) C 1 - H 19 0.01180 0.42380 270. BD*( 1) C 1 - H 20 0.01307 0.41686 271. BD*( 1) C 2 - C 3 0.02269 0.37439 272. BD*( 1) C 2 - H 17 0.01307 0.41686 273. BD*( 1) C 2 - H 18 0.01180 0.42380 274. BD*( 1) C 3 - C 4 0.02285 0.42697 275. BD*( 1) C 3 - C 9 0.02269 0.37439 276. BD*( 1) C 3 - H 16 0.01802 0.42754 277. BD*( 1) C 4 - C 5 0.01355 0.66303 278. BD*( 2) C 4 - C 5 0.05759 0.06073 279. BD*( 1) C 4 - H 15 0.01748 0.45589 280. BD*( 1) C 5 - C 6 0.02285 0.42697 281. BD*( 1) C 5 - H 14 0.01748 0.45589 282. BD*( 1) C 6 - H 7 0.01802 0.42754 283. BD*( 1) C 6 - C 8 0.02269 0.37439 284. BD*( 1) C 8 - C 9 0.01324 0.37884 285. BD*( 1) C 8 - H 12 0.01180 0.42380 286. BD*( 1) C 8 - H 13 0.01307 0.41686 287. BD*( 1) C 9 - H 10 0.01307 0.41686 288. BD*( 1) C 9 - H 11 0.01180 0.42380 ------------------------------- Total Lewis 59.49048 ( 99.1508%) Valence non-Lewis 0.40455 ( 0.6742%) Rydberg non-Lewis 0.10497 ( 0.1750%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C8H12\ESSELMAN\24-Oct-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H12\\0,1\ C\C,1,1.55271\C,2,1.551968396,1,109.2615964\C,3,1.508929012,2,108.0638 574,1,-55.03414726,0\C,4,1.333122,3,114.3339195,2,58.10853632,0\C,1,1. 551968396,2,109.2615964,3,0.,0\H,6,1.091238837,1,110.4197474,2,177.941 6672,0\C,6,1.551968396,1,107.6469071,2,-61.45405991,0\C,3,1.551968396, 2,107.6469071,1,61.45405991,0\H,9,1.093753735,3,109.2353256,2,59.99563 558,0\H,9,1.09155975,3,109.6460507,2,176.9443036,0\H,8,1.09155975,6,10 9.6460507,1,-176.9443036,0\H,8,1.093753735,6,109.2353256,1,-59.9956355 8,0\H,5,1.084134792,4,123.8295509,3,180.,0\H,4,1.084134792,3,121.83652 95,2,-121.8914637,0\H,3,1.091238837,2,110.4197474,1,-177.9416672,0\H,2 ,1.093753735,1,110.8772627,6,120.45003,0\H,2,1.09155975,1,110.79172,6, -120.9063744,0\H,1,1.09155975,2,110.79172,3,120.9063744,0\H,1,1.093753 735,2,110.8772627,3,-120.45003,0\\Version=ES64L-G16RevC.01\State=1-A1\ HF=-312.1457742\RMSD=3.642e-09\Dipole=-0.0578178,0.095345,0.\Quadrupol e=-0.7907995,-0.1832262,0.9740257,-0.582719,0.,0.\PG=C02V [SGV(C4H4),X (C4H8)]\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 24 17:00:36 2026.