Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262126/Gau-496549.inp" -scrdir="/scratch/webmo-1704971/262126/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 496551. 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 20-May-2025 ****************************************** %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; ----------------- C7H6O benzadehyde ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39569 B2 1.39125 B3 1.38975 B4 1.39608 B5 1.38572 B6 1.08299 B7 1.4788 B8 1.20979 B9 1.1104 B10 1.08508 B11 1.08319 B12 1.08369 B13 1.08338 A1 120.3388 A2 119.65252 A3 120.25154 A4 120.04452 A5 121.40023 A6 120.75919 A7 124.97657 A8 114.60381 A9 119.48673 A10 120.20322 A11 119.8229 A12 119.89676 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.395694 3 6 0 1.200721 0.000000 2.098430 4 6 0 2.404175 0.000000 1.403372 5 6 0 2.410093 0.000000 0.007301 6 6 0 1.199528 0.000000 -0.693791 7 1 0 1.225151 0.000000 -1.776478 8 6 0 3.701423 0.000000 -0.713327 9 8 0 3.823949 0.000000 -1.916891 10 1 0 4.597099 0.000000 -0.057011 11 1 0 3.346435 0.000000 1.941473 12 1 0 1.197043 0.000000 3.181612 13 1 0 -0.940176 0.000000 1.934637 14 1 0 -0.939206 0.000000 -0.539997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395694 0.000000 3 C 2.417672 1.391247 0.000000 4 C 2.783795 2.404187 1.389751 0.000000 5 C 2.410104 2.781399 2.415657 1.396084 0.000000 6 C 1.385718 2.409319 2.792222 2.418526 1.398927 7 H 2.157978 3.400540 3.874985 3.391393 2.141484 8 C 3.769531 4.260106 3.762909 2.482592 1.478796 9 O 4.277506 5.059230 4.796262 3.611081 2.387783 10 H 4.597452 4.821169 4.022600 2.634698 2.187951 11 H 3.868842 3.390649 2.151447 1.085083 2.148896 12 H 3.399348 2.149980 1.083188 2.149256 3.398196 13 H 2.150989 1.083693 2.147153 3.386285 3.865091 14 H 1.083377 2.151513 3.397144 3.867154 3.393720 6 7 8 9 10 6 C 0.000000 7 H 1.082990 0.000000 8 C 2.501971 2.694849 0.000000 9 O 2.895437 2.602588 1.209785 0.000000 10 H 3.456729 3.785049 1.110399 2.014178 0.000000 11 H 3.399091 4.280537 2.678428 3.887800 2.357562 12 H 3.875404 4.958169 4.630600 5.735448 4.695642 13 H 3.389244 4.296629 5.343796 6.126268 5.884563 14 H 2.144257 2.492655 4.643865 4.958174 5.557333 11 12 13 14 11 H 0.000000 12 H 2.481497 0.000000 13 H 4.286616 2.474399 0.000000 14 H 4.952213 4.291146 2.474635 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755210 -1.717803 -0.000000 2 6 0 0.571512 -2.151129 -0.000000 3 6 0 1.612312 -1.227926 -0.000000 4 6 0 1.325243 0.131853 0.000000 5 6 0 -0.000000 0.570921 0.000000 6 6 0 -1.042294 -0.362149 -0.000000 7 1 0 -2.063521 -0.001647 -0.000000 8 6 0 -0.284092 2.022172 0.000000 9 8 0 -1.390138 2.512318 0.000000 10 1 0 0.617873 2.669817 0.000000 11 1 0 2.129298 0.860482 0.000000 12 1 0 2.640823 -1.567721 -0.000000 13 1 0 0.791922 -3.212171 -0.000000 14 1 0 -1.560120 -2.442941 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2726627 1.5653936 1.2070378 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5076937238 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 252 RedAO= T EigKep= 3.26D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.678048436 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12589 -10.26502 -10.20017 -10.19881 -10.19716 Alpha occ. eigenvalues -- -10.19508 -10.19450 -10.19374 -1.05555 -0.88266 Alpha occ. eigenvalues -- -0.78460 -0.77154 -0.66458 -0.63083 -0.58610 Alpha occ. eigenvalues -- -0.53639 -0.49667 -0.47521 -0.45377 -0.44547 Alpha occ. eigenvalues -- -0.43987 -0.41970 -0.38099 -0.37839 -0.36657 Alpha occ. eigenvalues -- -0.28020 -0.27719 -0.26893 Alpha virt. eigenvalues -- -0.07915 -0.03402 -0.00350 0.01185 0.01377 Alpha virt. eigenvalues -- 0.02278 0.03652 0.04143 0.04841 0.05490 Alpha virt. eigenvalues -- 0.07147 0.07451 0.07579 0.08269 0.10330 Alpha virt. eigenvalues -- 0.11900 0.12671 0.13053 0.13097 0.13567 Alpha virt. eigenvalues -- 0.13785 0.14990 0.15311 0.16032 0.17720 Alpha virt. eigenvalues -- 0.18009 0.18847 0.18915 0.19565 0.20276 Alpha virt. eigenvalues -- 0.20863 0.22054 0.22345 0.22691 0.23067 Alpha virt. eigenvalues -- 0.25038 0.25951 0.26480 0.27108 0.28041 Alpha virt. eigenvalues -- 0.29424 0.30269 0.30670 0.32219 0.33067 Alpha virt. eigenvalues -- 0.34711 0.39207 0.41864 0.44240 0.44981 Alpha virt. eigenvalues -- 0.48147 0.48345 0.50280 0.50621 0.51130 Alpha virt. eigenvalues -- 0.51566 0.51769 0.52107 0.52595 0.55615 Alpha virt. eigenvalues -- 0.57588 0.58480 0.60381 0.60964 0.62601 Alpha virt. eigenvalues -- 0.62658 0.63088 0.64190 0.66372 0.66968 Alpha virt. eigenvalues -- 0.68259 0.69148 0.71382 0.71943 0.74643 Alpha virt. eigenvalues -- 0.75815 0.76455 0.76603 0.78533 0.79205 Alpha virt. eigenvalues -- 0.79907 0.80893 0.82078 0.82504 0.82727 Alpha virt. eigenvalues -- 0.86976 0.89971 0.90849 0.94401 0.99896 Alpha virt. eigenvalues -- 1.02170 1.02359 1.05073 1.07501 1.11500 Alpha virt. eigenvalues -- 1.12537 1.14071 1.16537 1.17162 1.20798 Alpha virt. eigenvalues -- 1.22194 1.24117 1.25342 1.26030 1.29984 Alpha virt. eigenvalues -- 1.30632 1.31472 1.31552 1.32601 1.36544 Alpha virt. eigenvalues -- 1.43627 1.44834 1.47460 1.48982 1.52833 Alpha virt. eigenvalues -- 1.52970 1.54946 1.58718 1.60325 1.62125 Alpha virt. eigenvalues -- 1.65109 1.66490 1.71552 1.74621 1.76444 Alpha virt. eigenvalues -- 1.78367 1.85562 1.90391 1.92968 1.95891 Alpha virt. eigenvalues -- 2.05743 2.06230 2.12384 2.16034 2.21588 Alpha virt. eigenvalues -- 2.31271 2.31652 2.35106 2.47834 2.52523 Alpha virt. eigenvalues -- 2.58400 2.61998 2.64103 2.65568 2.68372 Alpha virt. eigenvalues -- 2.71625 2.71700 2.72562 2.74176 2.75407 Alpha virt. eigenvalues -- 2.81955 2.82352 2.83008 2.86313 2.87120 Alpha virt. eigenvalues -- 2.89480 2.96198 3.06454 3.06545 3.09271 Alpha virt. eigenvalues -- 3.10338 3.11251 3.13155 3.14919 3.24722 Alpha virt. eigenvalues -- 3.26027 3.26909 3.27450 3.28684 3.30716 Alpha virt. eigenvalues -- 3.31197 3.35214 3.37420 3.40670 3.42274 Alpha virt. eigenvalues -- 3.44652 3.45228 3.46701 3.53106 3.54828 Alpha virt. eigenvalues -- 3.55896 3.56710 3.57372 3.60318 3.60498 Alpha virt. eigenvalues -- 3.61067 3.67149 3.70935 3.72949 3.74941 Alpha virt. eigenvalues -- 3.75335 3.82385 3.85293 3.88998 3.89545 Alpha virt. eigenvalues -- 3.91736 3.93480 3.95668 4.01898 4.05837 Alpha virt. eigenvalues -- 4.10249 4.18304 4.51806 4.56083 4.64918 Alpha virt. eigenvalues -- 4.80389 4.89502 5.03521 5.23058 5.28672 Alpha virt. eigenvalues -- 6.04064 6.78828 6.85463 7.00952 7.21335 Alpha virt. eigenvalues -- 7.24566 23.66182 23.94113 23.99101 24.03922 Alpha virt. eigenvalues -- 24.09950 24.12551 24.16227 49.98841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12589 -10.26502 -10.20017 -10.19881 -10.19716 1 1 C 1S 0.00000 -0.00002 -0.00121 0.03183 0.00476 2 2S -0.00001 0.00001 -0.00081 0.02626 0.00399 3 2PX -0.00004 0.00011 0.00005 0.00069 0.00005 4 2PY 0.00002 0.00010 0.00011 -0.00032 0.00028 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00009 -0.00000 -0.00215 0.00186 -0.00052 7 3PX 0.00019 -0.00061 -0.00064 -0.00238 -0.00038 8 3PY -0.00010 -0.00055 -0.00133 0.00130 -0.00196 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00181 0.00358 -0.00541 0.00506 0.00099 11 4PX -0.00036 0.00061 -0.00037 0.00073 0.00056 12 4PY 0.00015 0.00041 -0.00095 0.00578 -0.00325 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.01683 0.02766 0.03412 -0.00725 0.00929 15 5PX -0.00364 0.00096 0.00496 0.00097 -0.00357 16 5PY -0.00140 0.00436 0.00215 -0.00113 0.00429 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00006 0.00004 -0.00003 0.00014 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00003 0.00009 0.00001 -0.00011 0.00009 22 6D-2 0.00001 -0.00001 0.00009 -0.00000 0.00007 23 7D 0 -0.00002 -0.00027 0.00030 0.00092 -0.00085 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00007 0.00006 0.00012 -0.00344 0.00211 27 7D-2 0.00010 -0.00224 0.00101 0.00312 -0.00161 28 2 C 1S 0.00000 -0.00000 0.00396 0.56024 0.00588 29 2S -0.00001 -0.00000 0.00333 0.46100 0.00500 30 2PX 0.00003 0.00001 0.00014 0.00004 -0.00006 31 2PY 0.00000 -0.00004 0.00022 -0.00015 0.00007 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00014 0.00001 -0.00069 0.02230 -0.00146 34 3PX -0.00015 -0.00003 -0.00086 -0.00025 0.00045 35 3PY -0.00001 0.00021 -0.00165 0.00132 -0.00090 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00185 -0.00618 -0.00085 -0.00755 -0.00501 38 4PX -0.00002 0.00051 -0.00225 0.00130 0.00078 39 4PY -0.00147 -0.00277 -0.00251 -0.00586 0.00025 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00791 -0.01775 -0.01661 0.00509 0.01249 42 5PX -0.00272 0.00193 0.00696 -0.00208 -0.00081 43 5PY 0.00123 -0.00406 -0.00305 0.00330 0.00103 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00001 -0.00005 0.00013 -0.00106 -0.00001 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00001 0.00000 -0.00008 0.00001 -0.00005 49 6D-2 0.00003 0.00001 -0.00004 0.00001 -0.00002 50 7D 0 0.00010 0.00045 -0.00080 0.00011 0.00043 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00020 -0.00142 0.00151 0.00050 -0.00132 54 7D-2 -0.00008 -0.00064 -0.00162 0.00021 0.00003 55 3 C 1S -0.00000 -0.00002 0.03249 0.04317 -0.00875 56 2S 0.00000 0.00001 0.02680 0.03560 -0.00712 57 2PX -0.00000 -0.00013 -0.00010 -0.00051 -0.00018 58 2PY -0.00005 0.00003 0.00069 -0.00059 0.00009 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00009 -0.00006 0.00191 0.00229 -0.00143 61 3PX -0.00001 0.00069 0.00028 0.00169 0.00138 62 3PY 0.00029 -0.00018 -0.00239 0.00224 -0.00109 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00674 0.00531 0.00350 0.00438 -0.00028 65 4PX -0.00190 -0.00145 -0.00487 -0.00264 0.00225 66 4PY 0.00245 0.00103 -0.00227 0.00495 -0.00227 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00646 0.04833 0.00235 -0.00826 0.01819 69 5PX -0.00099 -0.00522 0.00050 -0.00127 0.00124 70 5PY -0.00359 0.00902 0.00464 -0.00426 0.00627 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00002 0.00006 -0.00003 -0.00005 0.00017 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00004 0.00006 0.00006 -0.00008 0.00012 76 6D-2 0.00003 0.00007 0.00013 -0.00009 -0.00002 77 7D 0 -0.00019 -0.00027 0.00088 0.00095 -0.00099 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00055 -0.00170 0.00426 -0.00011 -0.00067 81 7D-2 0.00009 0.00139 0.00120 -0.00465 0.00237 82 4 C 1S 0.00000 -0.00004 0.55945 -0.00586 -0.05220 83 2S -0.00002 0.00002 0.46023 -0.00474 -0.04291 84 2PX -0.00003 -0.00004 0.00017 -0.00002 -0.00068 85 2PY 0.00008 0.00013 0.00011 -0.00026 0.00031 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00046 -0.00132 0.02379 -0.00107 -0.00155 88 3PX -0.00006 0.00081 -0.00210 0.00034 0.00242 89 3PY -0.00020 -0.00054 -0.00057 0.00183 -0.00105 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.01233 0.00072 -0.01314 -0.00339 0.00428 92 4PX 0.00310 -0.00168 0.00765 0.00059 -0.00048 93 4PY 0.00297 -0.00070 0.00346 0.00474 -0.00438 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.02273 -0.08571 -0.01158 -0.01560 -0.05351 96 5PX 0.00764 0.00771 -0.00156 0.00763 0.00411 97 5PY -0.00620 0.00984 0.00499 -0.00135 0.00954 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00001 0.00011 -0.00109 0.00016 0.00016 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00003 -0.00002 0.00009 0.00005 -0.00006 103 6D-2 -0.00001 -0.00004 -0.00008 0.00011 -0.00001 104 7D 0 0.00010 -0.00107 0.00020 -0.00082 0.00036 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00042 0.00061 -0.00001 0.00231 -0.00342 108 7D-2 0.00079 0.00484 -0.00042 -0.00083 0.00480 109 5 C 1S -0.00000 0.00136 0.05257 -0.00618 0.55754 110 2S 0.00002 0.00098 0.04328 -0.00491 0.45872 111 2PX -0.00001 -0.00012 0.00083 0.00002 -0.00015 112 2PY 0.00007 0.00057 -0.00022 -0.00013 0.00023 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00020 0.00303 0.00382 -0.00203 0.02379 115 3PX 0.00007 0.00032 -0.00295 -0.00027 0.00082 116 3PY -0.00033 -0.00141 0.00075 0.00124 -0.00153 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.00525 -0.01044 -0.00321 -0.00452 -0.01087 119 4PX 0.01183 0.00196 0.00648 0.00083 -0.00067 120 4PY -0.00404 0.00518 -0.00985 -0.00369 0.00157 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S 0.00169 0.05301 0.02536 0.02029 0.07396 123 5PX 0.02177 0.02323 -0.00232 0.00466 0.00141 124 5PY 0.00745 0.00316 -0.02437 -0.01857 -0.01628 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00003 -0.00023 -0.00019 0.00006 -0.00113 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00003 -0.00037 0.00013 -0.00008 0.00001 130 6D-2 -0.00008 -0.00011 -0.00007 -0.00004 -0.00003 131 7D 0 0.00027 0.00228 0.00215 0.00027 0.00151 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00015 0.00729 -0.00608 -0.00013 0.00317 135 7D-2 0.00154 0.00237 0.00434 0.00010 0.00115 136 6 C 1S -0.00000 -0.00002 0.00195 0.00099 0.05577 137 2S 0.00002 0.00002 0.00167 0.00089 0.04592 138 2PX 0.00001 -0.00007 0.00030 0.00013 0.00047 139 2PY -0.00003 0.00014 0.00004 -0.00022 0.00054 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00039 -0.00106 -0.00112 -0.00084 0.00282 142 3PX -0.00026 -0.00005 -0.00216 -0.00112 -0.00149 143 3PY -0.00002 -0.00073 -0.00033 0.00145 -0.00195 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.00530 0.00632 0.00480 -0.00401 0.00152 146 4PX 0.00103 0.00430 -0.00397 -0.00280 0.00075 147 4PY 0.00382 0.00049 0.00022 0.00416 -0.00441 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.04387 -0.00562 -0.05253 -0.01800 -0.05202 150 5PX 0.00676 -0.00037 -0.01046 -0.00578 -0.00714 151 5PY 0.00560 0.00781 0.00110 -0.00154 0.00270 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 0.00000 0.00012 0.00014 0.00014 -0.00007 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 156 6D+2 -0.00002 -0.00003 0.00010 0.00011 -0.00007 157 6D-2 -0.00009 0.00004 -0.00013 -0.00005 -0.00003 158 7D 0 -0.00004 -0.00119 -0.00115 -0.00078 0.00057 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 161 7D+2 -0.00028 0.00408 -0.00374 0.00077 0.00126 162 7D-2 0.00031 -0.00273 -0.00141 0.00224 -0.00556 163 7 H 1S 0.00008 -0.00025 0.00008 0.00006 -0.00033 164 2S -0.00032 -0.00380 -0.00166 -0.00158 -0.00293 165 3S -0.00058 0.00315 -0.00107 -0.00041 0.00294 166 4PX -0.00005 -0.00064 -0.00056 -0.00018 -0.00095 167 4PY -0.00010 0.00026 -0.00051 0.00055 -0.00028 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 8 C 1S 0.00001 0.56300 -0.00010 0.00002 -0.00136 170 2S -0.00002 0.46298 -0.00004 0.00002 -0.00124 171 2PX -0.00025 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241 13 H 1S -0.00001 -0.00000 0.00000 0.00000 -0.00000 242 2S -0.00005 -0.00000 0.00000 0.00000 -0.00003 243 3S -0.00028 -0.00000 0.00000 0.00000 -0.00027 244 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 245 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 246 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 247 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 248 2S 0.00001 0.00000 0.00000 0.00000 -0.00000 249 3S 0.00008 0.00000 0.00000 0.00000 -0.00000 250 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 251 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 252 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 236 237 238 239 240 236 2S 0.18283 237 3S 0.04373 0.02375 238 4PX 0.00000 0.00000 0.00173 239 4PY 0.00000 0.00000 0.00000 0.00035 240 4PZ 0.00000 0.00000 0.00000 0.00000 0.00050 241 13 H 1S -0.00003 -0.00028 -0.00000 -0.00000 -0.00000 242 2S -0.00062 -0.00134 -0.00003 -0.00000 -0.00000 243 3S -0.00128 -0.00149 -0.00006 -0.00003 -0.00000 244 4PX -0.00001 -0.00004 0.00000 0.00000 0.00000 245 4PY -0.00002 -0.00005 -0.00000 0.00000 0.00000 246 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 247 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 248 2S -0.00000 -0.00005 0.00000 0.00000 0.00000 249 3S -0.00005 -0.00027 -0.00000 0.00000 0.00000 250 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 251 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 252 4PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 241 242 243 244 245 241 13 H 1S 0.08334 242 2S 0.08689 0.18213 243 3S 0.01377 0.04408 0.02431 244 4PX 0.00000 0.00000 0.00000 0.00026 245 4PY 0.00000 0.00000 0.00000 0.00000 0.00182 246 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 247 14 H 1S -0.00000 -0.00003 -0.00027 -0.00000 -0.00000 248 2S -0.00003 -0.00062 -0.00129 -0.00002 -0.00001 249 3S -0.00027 -0.00130 -0.00144 -0.00008 -0.00001 250 4PX -0.00000 -0.00003 -0.00009 0.00000 -0.00000 251 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 252 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 246 247 248 249 250 246 4PZ 0.00047 247 14 H 1S -0.00000 0.08335 248 2S -0.00000 0.08692 0.18215 249 3S -0.00000 0.01359 0.04345 0.02378 250 4PX 0.00000 0.00000 0.00000 0.00000 0.00114 251 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 252 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 251 252 251 4PY 0.00094 252 4PZ 0.00000 0.00049 Gross orbital populations: 1 1 1 C 1S 1.10326 2 2S 0.88520 3 2PX 0.23978 4 2PY 0.24266 5 2PZ 0.17081 6 3S 0.77889 7 3PX 0.52009 8 3PY 0.52356 9 3PZ 0.41982 10 4S 0.37492 11 4PX 0.18374 12 4PY 0.18223 13 4PZ 0.34333 14 5S 0.05621 15 5PX -0.00244 16 5PY -0.01098 17 5PZ 0.01822 18 6D 0 0.00168 19 6D+1 0.00116 20 6D-1 0.00131 21 6D+2 0.00568 22 6D-2 0.00552 23 7D 0 0.00367 24 7D+1 0.01366 25 7D-1 0.01463 26 7D+2 0.01335 27 7D-2 0.02439 28 2 C 1S 1.10329 29 2S 0.88520 30 2PX 0.24536 31 2PY 0.23867 32 2PZ 0.16594 33 3S 0.78321 34 3PX 0.53434 35 3PY 0.51409 36 3PZ 0.40895 37 4S 0.36931 38 4PX 0.15985 39 4PY 0.20793 40 4PZ 0.33306 41 5S -0.02375 42 5PX -0.02511 43 5PY 0.02132 44 5PZ 0.02214 45 6D 0 0.00166 46 6D+1 0.00182 47 6D-1 0.00077 48 6D+2 0.00550 49 6D-2 0.00557 50 7D 0 0.00360 51 7D+1 0.02506 52 7D-1 0.00578 53 7D+2 0.02256 54 7D-2 0.01451 55 3 C 1S 1.10325 56 2S 0.88521 57 2PX 0.23819 58 2PY 0.24351 59 2PZ 0.17218 60 3S 0.77843 61 3PX 0.51378 62 3PY 0.52885 63 3PZ 0.42293 64 4S 0.37470 65 4PX 0.20914 66 4PY 0.16243 67 4PZ 0.34384 68 5S 0.06156 69 5PX -0.00356 70 5PY 0.01185 71 5PZ 0.01850 72 6D 0 0.00168 73 6D+1 0.00084 74 6D-1 0.00166 75 6D+2 0.00556 76 6D-2 0.00562 77 7D 0 0.00374 78 7D+1 0.00706 79 7D-1 0.02220 80 7D+2 0.02013 81 7D-2 0.01578 82 4 C 1S 1.10330 83 2S 0.88500 84 2PX 0.24063 85 2PY 0.24339 86 2PZ 0.16731 87 3S 0.78238 88 3PX 0.52293 89 3PY 0.52778 90 3PZ 0.40979 91 4S 0.38839 92 4PX 0.20743 93 4PY 0.19453 94 4PZ 0.34607 95 5S 0.18354 96 5PX 0.08157 97 5PY 0.07014 98 5PZ 0.03387 99 6D 0 0.00167 100 6D+1 0.00119 101 6D-1 0.00143 102 6D+2 0.00543 103 6D-2 0.00548 104 7D 0 0.00412 105 7D+1 0.01609 106 7D-1 0.01769 107 7D+2 0.01291 108 7D-2 0.03176 109 5 C 1S 1.10327 110 2S 0.88506 111 2PX 0.24391 112 2PY 0.23253 113 2PZ 0.17653 114 3S 0.77969 115 3PX 0.53807 116 3PY 0.53054 117 3PZ 0.44101 118 4S 0.29910 119 4PX 0.16343 120 4PY 0.10311 121 4PZ 0.31176 122 5S -0.52462 123 5PX 0.05611 124 5PY -0.15922 125 5PZ -0.02718 126 6D 0 0.00174 127 6D+1 0.00182 128 6D-1 0.00094 129 6D+2 0.00620 130 6D-2 0.00603 131 7D 0 0.00574 132 7D+1 0.02813 133 7D-1 0.01567 134 7D+2 0.03579 135 7D-2 0.01896 136 6 C 1S 1.10330 137 2S 0.88498 138 2PX 0.24141 139 2PY 0.24521 140 2PZ 0.16487 141 3S 0.78437 142 3PX 0.52230 143 3PY 0.53573 144 3PZ 0.40542 145 4S 0.39235 146 4PX 0.24951 147 4PY 0.14191 148 4PZ 0.32935 149 5S -0.02552 150 5PX 0.05276 151 5PY 0.00063 152 5PZ 0.03000 153 6D 0 0.00167 154 6D+1 0.00081 155 6D-1 0.00176 156 6D+2 0.00518 157 6D-2 0.00573 158 7D 0 0.00395 159 7D+1 0.00792 160 7D-1 0.02407 161 7D+2 0.02373 162 7D-2 0.02257 163 7 H 1S 0.27820 164 2S 0.50881 165 3S 0.06198 166 4PX 0.01669 167 4PY 0.00573 168 4PZ 0.00567 169 8 C 1S 1.10365 170 2S 0.88463 171 2PX 0.24787 172 2PY 0.23554 173 2PZ 0.14276 174 3S 0.79786 175 3PX 0.47947 176 3PY 0.52156 177 3PZ 0.34350 178 4S 0.29109 179 4PX 0.06428 180 4PY 0.15211 181 4PZ 0.23839 182 5S 0.20853 183 5PX 0.01059 184 5PY 0.01767 185 5PZ 0.02848 186 6D 0 0.00263 187 6D+1 0.00428 188 6D-1 0.00193 189 6D+2 0.01244 190 6D-2 0.01241 191 7D 0 0.00206 192 7D+1 0.01925 193 7D-1 0.02286 194 7D+2 0.04870 195 7D-2 0.06681 196 9 O 1S 1.08396 197 2S 0.90902 198 2PX 0.32580 199 2PY 0.37846 200 2PZ 0.26341 201 3S 1.01942 202 3PX 0.67586 203 3PY 0.76309 204 3PZ 0.56287 205 4S 0.90472 206 4PX 0.36996 207 4PY 0.56018 208 4PZ 0.47039 209 5S 0.04676 210 5PX 0.00169 211 5PY 0.02250 212 5PZ 0.01261 213 6D 0 0.00050 214 6D+1 0.00062 215 6D-1 0.00013 216 6D+2 0.00102 217 6D-2 0.00113 218 7D 0 0.00179 219 7D+1 0.01109 220 7D-1 0.00234 221 7D+2 0.00648 222 7D-2 0.00703 223 10 H 1S 0.27815 224 2S 0.51570 225 3S 0.10174 226 4PX 0.01210 227 4PY 0.00863 228 4PZ 0.00320 229 11 H 1S 0.27967 230 2S 0.52145 231 3S 0.07744 232 4PX 0.01161 233 4PY 0.01018 234 4PZ 0.00600 235 12 H 1S 0.28055 236 2S 0.52468 237 3S 0.07592 238 4PX 0.01660 239 4PY 0.00482 240 4PZ 0.00622 241 13 H 1S 0.28059 242 2S 0.52314 243 3S 0.07605 244 4PX 0.00405 245 4PY 0.01744 246 4PZ 0.00591 247 14 H 1S 0.28054 248 2S 0.52376 249 3S 0.07518 250 4PX 0.01154 251 4PY 0.00989 252 4PZ 0.00613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838269 0.111606 0.479022 -0.258596 0.160587 -0.592836 2 C 0.111606 5.111863 0.263160 0.130334 -0.326378 0.380981 3 C 0.479022 0.263160 5.736294 -0.010483 -0.038534 -0.664735 4 C -0.258596 0.130334 -0.010483 6.104206 -0.167572 -0.097008 5 C 0.160587 -0.326378 -0.038534 -0.167572 5.786460 0.389977 6 C -0.592836 0.380981 -0.664735 -0.097008 0.389977 6.626715 7 H -0.077474 0.024697 -0.006330 0.029760 -0.042317 0.424252 8 C -0.003822 0.039091 -0.083850 0.259200 -0.274543 0.037696 9 O 0.058146 -0.015467 0.028223 0.020399 0.043991 -0.200993 10 H 0.003211 -0.001990 0.066652 0.106847 -0.215662 -0.073695 11 H -0.000938 0.023510 -0.006902 0.404170 -0.089132 -0.000153 12 H 0.025179 -0.064902 0.430710 -0.057325 0.016035 -0.012410 13 H -0.072891 0.434115 -0.069748 0.028979 -0.002536 0.018448 14 H 0.444854 -0.080015 0.025561 -0.007086 0.033746 -0.080267 7 8 9 10 11 12 1 C -0.077474 -0.003822 0.058146 0.003211 -0.000938 0.025179 2 C 0.024697 0.039091 -0.015467 -0.001990 0.023510 -0.064902 3 C -0.006330 -0.083850 0.028223 0.066652 -0.006902 0.430710 4 C 0.029760 0.259200 0.020399 0.106847 0.404170 -0.057325 5 C -0.042317 -0.274543 0.043991 -0.215662 -0.089132 0.016035 6 C 0.424252 0.037696 -0.200993 -0.073695 -0.000153 -0.012410 7 H 0.534790 -0.011501 0.006732 0.000315 -0.000334 0.000090 8 C -0.011501 5.165109 0.393490 0.438716 -0.001994 0.001564 9 O 0.006732 0.393490 8.133165 -0.065326 0.000353 -0.000004 10 H 0.000315 0.438716 -0.065326 0.651133 0.009257 0.000034 11 H -0.000334 -0.001994 0.000353 0.009257 0.574452 -0.005646 12 H 0.000090 0.001564 -0.000004 0.000034 -0.005646 0.581434 13 H -0.000337 0.000805 0.000002 -0.000003 -0.000385 -0.005590 14 H -0.005269 0.001382 0.000110 0.000034 0.000097 -0.000373 13 14 1 C -0.072891 0.444854 2 C 0.434115 -0.080015 3 C -0.069748 0.025561 4 C 0.028979 -0.007086 5 C -0.002536 0.033746 6 C 0.018448 -0.080267 7 H -0.000337 -0.005269 8 C 0.000805 0.001382 9 O 0.000002 0.000110 10 H -0.000003 0.000034 11 H -0.000385 0.000097 12 H -0.005590 -0.000373 13 H 0.581805 -0.005495 14 H -0.005495 0.579763 Mulliken charges: 1 1 C -0.114316 2 C -0.030606 3 C -0.149040 4 C -0.485826 5 C 0.725878 6 C -0.155971 7 H 0.122927 8 C 0.038656 9 O -0.402822 10 H 0.080479 11 H 0.093646 12 H 0.091203 13 H 0.092830 14 H 0.092960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021357 2 C 0.062225 3 C -0.057836 4 C -0.392180 5 C 0.725878 6 C -0.033043 8 C 0.119135 9 O -0.402822 Electronic spatial extent (au): = 935.0898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3551 Y= -2.6442 Z= -0.0000 Tot= 3.5409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0839 YY= -47.9169 ZZ= -49.4612 XY= 6.5216 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4034 YY= -0.4296 ZZ= -1.9739 XY= 6.5216 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2427 YYY= -23.7660 ZZZ= 0.0000 XYY= 17.8121 XXY= -10.6777 XXZ= -0.0000 XZZ= -3.3030 YZZ= 7.1030 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3219 YYYY= -813.2449 ZZZZ= -56.4671 XXXY= 98.9854 XXXZ= 0.0000 YYYX= 132.9484 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -212.2733 XXZZ= -81.6060 YYZZ= -149.5907 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 29.2703 N-N= 3.215076937238D+02 E-N=-1.447894970082D+03 KE= 3.442733529227D+02 Symmetry A' KE= 3.341216583485D+02 Symmetry A" KE= 1.015169457421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.125890 29.127938 2 O -10.265024 15.955183 3 O -10.200167 15.951099 4 O -10.198808 15.952323 5 O -10.197158 15.951537 6 O -10.195084 15.953024 7 O -10.194497 15.950390 8 O -10.193740 15.954710 9 O -1.055549 2.713472 10 O -0.882656 1.513336 11 O -0.784601 1.645918 12 O -0.771536 1.623737 13 O -0.664577 1.624284 14 O -0.630828 1.472716 15 O -0.586097 1.491433 16 O -0.536393 1.165979 17 O -0.496674 1.451939 18 O -0.475210 1.619749 19 O -0.453766 1.391324 20 O -0.445469 1.317436 21 O -0.439867 2.038280 22 O -0.419705 1.333396 23 O -0.380989 1.537391 24 O -0.378394 1.328371 25 O -0.366574 1.445049 26 O -0.280199 1.175081 27 O -0.277189 1.239000 28 O -0.268926 2.212580 29 V -0.079153 1.559873 30 V -0.034023 1.248653 31 V -0.003496 0.306499 32 V 0.011853 0.295263 33 V 0.013774 1.306841 34 V 0.022778 0.269956 35 V 0.036519 0.304780 36 V 0.041425 0.300040 37 V 0.048406 0.435431 38 V 0.054896 0.281316 39 V 0.071467 0.311388 40 V 0.074506 0.351585 41 V 0.075786 0.276005 42 V 0.082691 0.273606 43 V 0.103304 0.271201 44 V 0.119001 0.389429 45 V 0.126712 0.326895 46 V 0.130526 0.673349 47 V 0.130972 0.376266 48 V 0.135668 0.357907 49 V 0.137848 0.743548 50 V 0.149898 0.722092 51 V 0.153111 0.417430 52 V 0.160318 0.591155 53 V 0.177202 0.619751 54 V 0.180090 0.504526 55 V 0.188471 0.696496 56 V 0.189155 0.909527 57 V 0.195652 0.727909 58 V 0.202765 0.630034 59 V 0.208630 0.548817 60 V 0.220539 0.696474 61 V 0.223448 0.878854 62 V 0.226909 0.564603 63 V 0.230673 0.564129 64 V 0.250378 0.610916 65 V 0.259512 0.652892 66 V 0.264801 0.765963 67 V 0.271084 0.664176 68 V 0.280406 1.341129 69 V 0.294243 1.080081 70 V 0.302691 1.225418 71 V 0.306700 1.221131 72 V 0.322192 0.944860 73 V 0.330669 1.001401 74 V 0.347105 1.467605 75 V 0.392072 1.250328 76 V 0.418644 1.236100 77 V 0.442405 1.384258 78 V 0.449811 1.047683 79 V 0.481471 1.634398 80 V 0.483449 1.759021 81 V 0.502800 1.476855 82 V 0.506208 1.556703 83 V 0.511300 1.285557 84 V 0.515661 1.617841 85 V 0.517688 1.372389 86 V 0.521075 1.638173 87 V 0.525950 1.332536 88 V 0.556148 1.324468 89 V 0.575885 1.438910 90 V 0.584800 1.456270 91 V 0.603810 1.544939 92 V 0.609641 1.415910 93 V 0.626006 1.387448 94 V 0.626580 1.909318 95 V 0.630882 1.740904 96 V 0.641905 2.080479 97 V 0.663719 1.547565 98 V 0.669677 1.582645 99 V 0.682589 1.803901 100 V 0.691479 1.868774 101 V 0.713818 2.149930 102 V 0.719426 1.367044 103 V 0.746434 1.405589 104 V 0.758148 2.136057 105 V 0.764551 2.342759 106 V 0.766027 1.460589 107 V 0.785329 1.999987 108 V 0.792054 2.136244 109 V 0.799071 1.628005 110 V 0.808930 1.768231 111 V 0.820779 1.585365 112 V 0.825036 1.551173 113 V 0.827273 1.812131 114 V 0.869764 2.304637 115 V 0.899706 1.657635 116 V 0.908488 1.741205 117 V 0.944011 1.512200 118 V 0.998961 1.914204 119 V 1.021702 1.704698 120 V 1.023588 1.646469 121 V 1.050730 1.725382 122 V 1.075010 1.968952 123 V 1.115001 1.860704 124 V 1.125371 2.366597 125 V 1.140710 2.105239 126 V 1.165373 2.354625 127 V 1.171618 1.804664 128 V 1.207977 2.233955 129 V 1.221944 1.919359 130 V 1.241168 1.962557 131 V 1.253420 2.680825 132 V 1.260303 2.631770 133 V 1.299836 2.708540 134 V 1.306323 2.025041 135 V 1.314721 2.370412 136 V 1.315523 2.408953 137 V 1.326009 2.343650 138 V 1.365438 2.440051 139 V 1.436267 2.701418 140 V 1.448343 3.004318 141 V 1.474604 2.444718 142 V 1.489820 2.534868 143 V 1.528332 2.246017 144 V 1.529697 2.837357 145 V 1.549461 2.567620 146 V 1.587183 2.725995 147 V 1.603254 2.209283 148 V 1.621249 3.145919 149 V 1.651088 2.867997 150 V 1.664900 2.423620 151 V 1.715517 2.965345 152 V 1.746211 3.413537 153 V 1.764436 2.608864 154 V 1.783667 3.082227 155 V 1.855615 2.725441 156 V 1.903905 3.108073 157 V 1.929677 2.666754 158 V 1.958910 2.782250 159 V 2.057428 3.023896 160 V 2.062304 2.957095 161 V 2.123839 3.764906 162 V 2.160339 3.006150 163 V 2.215881 4.175362 164 V 2.312711 4.348466 165 V 2.316516 3.805656 166 V 2.351064 3.892706 167 V 2.478344 3.721238 168 V 2.525230 3.756176 169 V 2.583998 3.874546 170 V 2.619980 6.272016 171 V 2.641031 3.943338 172 V 2.655685 3.616259 173 V 2.683724 4.394120 174 V 2.716246 4.213679 175 V 2.716998 6.141844 176 V 2.725618 4.155817 177 V 2.741761 4.090677 178 V 2.754074 4.078641 179 V 2.819548 6.263647 180 V 2.823523 6.279919 181 V 2.830077 4.645871 182 V 2.863129 4.521994 183 V 2.871197 6.210881 184 V 2.894804 6.249219 185 V 2.961977 5.184543 186 V 3.064536 4.832148 187 V 3.065454 5.492531 188 V 3.092707 5.584190 189 V 3.103380 6.017525 190 V 3.112510 5.630760 191 V 3.131551 5.077049 192 V 3.149192 5.208029 193 V 3.247215 5.198819 194 V 3.260272 4.986697 195 V 3.269094 5.171677 196 V 3.274501 4.943160 197 V 3.286838 4.963024 198 V 3.307163 5.695962 199 V 3.311969 4.971848 200 V 3.352143 5.091564 201 V 3.374195 6.015980 202 V 3.406704 6.506814 203 V 3.422743 6.369964 204 V 3.446518 5.550606 205 V 3.452282 5.211608 206 V 3.467008 6.355648 207 V 3.531064 6.107656 208 V 3.548284 6.546207 209 V 3.558962 5.311512 210 V 3.567098 6.169359 211 V 3.573720 5.307835 212 V 3.603182 5.353430 213 V 3.604976 5.367826 214 V 3.610671 6.206908 215 V 3.671490 5.350803 216 V 3.709345 6.348032 217 V 3.729494 6.230353 218 V 3.749410 5.532098 219 V 3.753346 6.038726 220 V 3.823850 6.051559 221 V 3.852930 6.183837 222 V 3.889975 6.047750 223 V 3.895447 6.449990 224 V 3.917361 6.118551 225 V 3.934796 6.446910 226 V 3.956684 6.000953 227 V 4.018981 6.342251 228 V 4.058369 6.032846 229 V 4.102490 6.351131 230 V 4.183041 6.420196 231 V 4.518058 6.821451 232 V 4.560831 7.047064 233 V 4.649178 7.201584 234 V 4.803889 7.665095 235 V 4.895025 8.191407 236 V 5.035209 11.784382 237 V 5.230576 11.409788 238 V 5.286722 8.586453 239 V 6.040639 12.265474 240 V 6.788277 10.193167 241 V 6.854627 10.262423 242 V 7.009521 10.429855 243 V 7.213354 10.650597 244 V 7.245657 10.643986 245 V 23.661816 60.281151 246 V 23.941128 60.329188 247 V 23.991008 60.357919 248 V 24.039220 60.388320 249 V 24.099502 60.451222 250 V 24.125510 60.416983 251 V 24.162269 60.497260 252 V 49.988412 123.689552 Total kinetic energy from orbitals= 3.442733529227D+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: C7H6O benzadehyde Storage needed: 191640 in NPA, 254995 in NBO (********** available) GSVD: LWork= 27600 too small for GESVD, short by 43020 words or 43020 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.04737 2 C 1 S Val( 2S) 0.95300 -0.18427 3 C 1 S Ryd( 3S) 0.00125 1.24765 4 C 1 S Ryd( 4S) 0.00010 1.45902 5 C 1 S Ryd( 5S) 0.00001 20.69381 6 C 1 px Val( 2p) 1.12363 -0.07115 7 C 1 px Ryd( 4p) 0.00580 0.96587 8 C 1 px Ryd( 3p) 0.00029 0.38610 9 C 1 px Ryd( 5p) 0.00012 3.43537 10 C 1 py Val( 2p) 1.11413 -0.06871 11 C 1 py Ryd( 4p) 0.00547 0.96042 12 C 1 py Ryd( 3p) 0.00033 0.41728 13 C 1 py Ryd( 5p) 0.00015 3.42557 14 C 1 pz Val( 2p) 0.99233 -0.12620 15 C 1 pz Ryd( 4p) 0.00095 0.50205 16 C 1 pz Ryd( 3p) 0.00029 0.31537 17 C 1 pz Ryd( 5p) 0.00002 2.72566 18 C 1 dxy Ryd( 3d) 0.00071 2.26473 19 C 1 dxy Ryd( 4d) 0.00088 3.55470 20 C 1 dxz Ryd( 3d) 0.00027 1.41163 21 C 1 dxz Ryd( 4d) 0.00007 2.92969 22 C 1 dyz Ryd( 3d) 0.00028 1.42627 23 C 1 dyz Ryd( 4d) 0.00008 2.94624 24 C 1 dx2y2 Ryd( 3d) 0.00081 2.09824 25 C 1 dx2y2 Ryd( 4d) 0.00038 3.48557 26 C 1 dz2 Ryd( 3d) 0.00133 1.85364 27 C 1 dz2 Ryd( 4d) 0.00009 3.22560 28 C 2 S Cor( 1S) 1.99916 -10.05223 29 C 2 S Val( 2S) 0.95593 -0.18914 30 C 2 S Ryd( 3S) 0.00120 0.99604 31 C 2 S Ryd( 4S) 0.00010 1.56064 32 C 2 S Ryd( 5S) 0.00001 20.98629 33 C 2 px Val( 2p) 1.06632 -0.06803 34 C 2 px Ryd( 4p) 0.00445 0.78644 35 C 2 px Ryd( 3p) 0.00047 0.47202 36 C 2 px Ryd( 5p) 0.00019 3.43201 37 C 2 py Val( 2p) 1.16703 -0.07352 38 C 2 py Ryd( 4p) 0.00688 1.04214 39 C 2 py Ryd( 3p) 0.00024 0.38718 40 C 2 py Ryd( 5p) 0.00006 3.45386 41 C 2 pz Val( 2p) 0.96297 -0.12787 42 C 2 pz Ryd( 4p) 0.00094 0.49918 43 C 2 pz Ryd( 3p) 0.00028 0.30812 44 C 2 pz Ryd( 5p) 0.00002 2.72381 45 C 2 dxy Ryd( 3d) 0.00080 2.08232 46 C 2 dxy Ryd( 4d) 0.00046 3.46571 47 C 2 dxz Ryd( 3d) 0.00020 1.47134 48 C 2 dxz Ryd( 4d) 0.00012 2.97131 49 C 2 dyz Ryd( 3d) 0.00035 1.37293 50 C 2 dyz Ryd( 4d) 0.00004 2.87255 51 C 2 dx2y2 Ryd( 3d) 0.00081 2.22046 52 C 2 dx2y2 Ryd( 4d) 0.00077 3.52263 53 C 2 dz2 Ryd( 3d) 0.00132 1.83654 54 C 2 dz2 Ryd( 4d) 0.00009 3.20311 55 C 3 S Cor( 1S) 1.99915 -10.04820 56 C 3 S Val( 2S) 0.95128 -0.18491 57 C 3 S Ryd( 3S) 0.00133 1.20411 58 C 3 S Ryd( 4S) 0.00009 1.20918 59 C 3 S Ryd( 5S) 0.00000 21.00324 60 C 3 px Val( 2p) 1.16522 -0.07533 61 C 3 px Ryd( 4p) 0.00696 1.08146 62 C 3 px Ryd( 3p) 0.00024 0.32324 63 C 3 px Ryd( 5p) 0.00007 3.42913 64 C 3 py Val( 2p) 1.07332 -0.06998 65 C 3 py Ryd( 4p) 0.00471 0.82432 66 C 3 py Ryd( 3p) 0.00035 0.48395 67 C 3 py Ryd( 5p) 0.00019 3.39243 68 C 3 pz Val( 2p) 0.99849 -0.12789 69 C 3 pz Ryd( 4p) 0.00107 0.49875 70 C 3 pz Ryd( 3p) 0.00029 0.30274 71 C 3 pz Ryd( 5p) 0.00002 2.73216 72 C 3 dxy Ryd( 3d) 0.00076 2.13657 73 C 3 dxy Ryd( 4d) 0.00053 3.48828 74 C 3 dxz Ryd( 3d) 0.00033 1.38746 75 C 3 dxz Ryd( 4d) 0.00004 2.87618 76 C 3 dyz Ryd( 3d) 0.00014 1.47288 77 C 3 dyz Ryd( 4d) 0.00014 2.96078 78 C 3 dx2y2 Ryd( 3d) 0.00074 2.19974 79 C 3 dx2y2 Ryd( 4d) 0.00072 3.51140 80 C 3 dz2 Ryd( 3d) 0.00135 1.85337 81 C 3 dz2 Ryd( 4d) 0.00010 3.20474 82 C 4 S Cor( 1S) 1.99907 -10.05063 83 C 4 S Val( 2S) 0.94328 -0.18067 84 C 4 S Ryd( 4S) 0.00108 1.09724 85 C 4 S Ryd( 3S) 0.00009 0.67605 86 C 4 S Ryd( 5S) 0.00002 21.74712 87 C 4 px Val( 2p) 1.11813 -0.06979 88 C 4 px Ryd( 4p) 0.00500 0.92093 89 C 4 px Ryd( 3p) 0.00041 0.53703 90 C 4 px Ryd( 5p) 0.00014 3.45483 91 C 4 py Val( 2p) 1.11709 -0.07492 92 C 4 py Ryd( 4p) 0.00556 1.00254 93 C 4 py Ryd( 3p) 0.00032 0.40922 94 C 4 py Ryd( 5p) 0.00015 3.51660 95 C 4 pz Val( 2p) 0.96502 -0.12966 96 C 4 pz Ryd( 4p) 0.00101 0.48906 97 C 4 pz Ryd( 3p) 0.00044 0.30538 98 C 4 pz Ryd( 5p) 0.00002 2.77352 99 C 4 dxy Ryd( 3d) 0.00079 2.24143 100 C 4 dxy Ryd( 4d) 0.00085 3.58693 101 C 4 dxz Ryd( 3d) 0.00030 1.44473 102 C 4 dxz Ryd( 4d) 0.00007 2.91972 103 C 4 dyz Ryd( 3d) 0.00030 1.44321 104 C 4 dyz Ryd( 4d) 0.00009 2.90971 105 C 4 dx2y2 Ryd( 3d) 0.00084 2.09823 106 C 4 dx2y2 Ryd( 4d) 0.00032 3.48842 107 C 4 dz2 Ryd( 3d) 0.00130 1.87842 108 C 4 dz2 Ryd( 4d) 0.00009 3.23625 109 C 5 S Cor( 1S) 1.99896 -10.05284 110 C 5 S Val( 2S) 0.91796 -0.16506 111 C 5 S Ryd( 3S) 0.00127 0.96152 112 C 5 S Ryd( 4S) 0.00009 2.50977 113 C 5 S Ryd( 5S) 0.00001 20.11065 114 C 5 px Val( 2p) 1.10144 -0.08035 115 C 5 px Ryd( 4p) 0.00527 1.22819 116 C 5 px Ryd( 3p) 0.00024 0.50865 117 C 5 px Ryd( 5p) 0.00016 3.53023 118 C 5 py Val( 2p) 1.09232 -0.08843 119 C 5 py Ryd( 4p) 0.00604 1.40364 120 C 5 py Ryd( 3p) 0.00011 0.57068 121 C 5 py Ryd( 5p) 0.00013 3.43471 122 C 5 pz Val( 2p) 1.03986 -0.12594 123 C 5 pz Ryd( 4p) 0.00076 0.56782 124 C 5 pz Ryd( 3p) 0.00026 0.35997 125 C 5 pz Ryd( 5p) 0.00002 2.73987 126 C 5 dxy Ryd( 3d) 0.00067 1.94837 127 C 5 dxy Ryd( 4d) 0.00076 3.73482 128 C 5 dxz Ryd( 3d) 0.00025 1.15304 129 C 5 dxz Ryd( 4d) 0.00019 3.29318 130 C 5 dyz Ryd( 3d) 0.00021 1.09432 131 C 5 dyz Ryd( 4d) 0.00018 3.28315 132 C 5 dx2y2 Ryd( 3d) 0.00092 2.13430 133 C 5 dx2y2 Ryd( 4d) 0.00083 3.69873 134 C 5 dz2 Ryd( 3d) 0.00105 1.63659 135 C 5 dz2 Ryd( 4d) 0.00005 3.47298 136 C 6 S Cor( 1S) 1.99906 -10.04447 137 C 6 S Val( 2S) 0.94647 -0.17389 138 C 6 S Ryd( 4S) 0.00137 1.07206 139 C 6 S Ryd( 3S) 0.00008 0.78438 140 C 6 S Ryd( 5S) 0.00002 21.76390 141 C 6 px Val( 2p) 1.17066 -0.06865 142 C 6 px Ryd( 4p) 0.00635 1.07605 143 C 6 px Ryd( 3p) 0.00038 0.41599 144 C 6 px Ryd( 5p) 0.00007 3.46849 145 C 6 py Val( 2p) 1.07301 -0.06260 146 C 6 py Ryd( 4p) 0.00498 0.96122 147 C 6 py Ryd( 3p) 0.00042 0.53945 148 C 6 py Ryd( 5p) 0.00021 3.46716 149 C 6 pz Val( 2p) 0.93912 -0.12146 150 C 6 pz Ryd( 4p) 0.00076 0.51692 151 C 6 pz Ryd( 3p) 0.00041 0.30156 152 C 6 pz Ryd( 5p) 0.00001 2.77350 153 C 6 dxy Ryd( 3d) 0.00095 2.13115 154 C 6 dxy Ryd( 4d) 0.00058 3.55444 155 C 6 dxz Ryd( 3d) 0.00040 1.38652 156 C 6 dxz Ryd( 4d) 0.00006 2.90686 157 C 6 dyz Ryd( 3d) 0.00022 1.45576 158 C 6 dyz Ryd( 4d) 0.00013 2.98091 159 C 6 dx2y2 Ryd( 3d) 0.00077 2.20647 160 C 6 dx2y2 Ryd( 4d) 0.00058 3.57247 161 C 6 dz2 Ryd( 3d) 0.00127 1.87484 162 C 6 dz2 Ryd( 4d) 0.00007 3.26037 163 H 7 S Val( 1S) 0.77046 0.05109 164 H 7 S Ryd( 2S) 0.00122 1.29702 165 H 7 S Ryd( 3S) 0.00015 1.70508 166 H 7 px Ryd( 2p) 0.00039 2.87276 167 H 7 py Ryd( 2p) 0.00012 2.62235 168 H 7 pz Ryd( 2p) 0.00019 1.92511 169 C 8 S Cor( 1S) 1.99936 -10.14039 170 C 8 S Val( 2S) 0.91166 -0.19791 171 C 8 S Ryd( 3S) 0.00892 0.84331 172 C 8 S Ryd( 4S) 0.00013 1.40736 173 C 8 S Ryd( 5S) 0.00003 21.60638 174 C 8 px Val( 2p) 0.90295 -0.04271 175 C 8 px Ryd( 4p) 0.01214 1.32606 176 C 8 px Ryd( 3p) 0.00038 0.81816 177 C 8 px Ryd( 5p) 0.00017 2.41022 178 C 8 py Val( 2p) 0.99916 -0.05381 179 C 8 py Ryd( 4p) 0.00492 1.16381 180 C 8 py Ryd( 3p) 0.00046 0.64681 181 C 8 py Ryd( 5p) 0.00017 2.09378 182 C 8 pz Val( 2p) 0.72370 -0.12925 183 C 8 pz Ryd( 4p) 0.00070 0.73110 184 C 8 pz Ryd( 3p) 0.00066 0.48495 185 C 8 pz Ryd( 5p) 0.00008 2.22581 186 C 8 dxy Ryd( 4d) 0.00146 3.51297 187 C 8 dxy Ryd( 3d) 0.00007 3.02457 188 C 8 dxz Ryd( 4d) 0.00077 2.88564 189 C 8 dxz Ryd( 3d) 0.00004 2.07184 190 C 8 dyz Ryd( 4d) 0.00054 2.69995 191 C 8 dyz Ryd( 3d) 0.00013 2.04666 192 C 8 dx2y2 Ryd( 4d) 0.00156 3.38739 193 C 8 dx2y2 Ryd( 3d) 0.00005 2.87835 194 C 8 dz2 Ryd( 4d) 0.00027 2.97646 195 C 8 dz2 Ryd( 3d) 0.00013 2.65798 196 O 9 S Cor( 1S) 1.99977 -18.86622 197 O 9 S Val( 2S) 1.70120 -0.89937 198 O 9 S Ryd( 3S) 0.00177 1.16102 199 O 9 S Ryd( 4S) 0.00022 1.45753 200 O 9 S Ryd( 5S) 0.00000 49.53922 201 O 9 px Val( 2p) 1.62476 -0.30424 202 O 9 px Ryd( 3p) 0.00098 0.66698 203 O 9 px Ryd( 4p) 0.00016 1.36221 204 O 9 px Ryd( 5p) 0.00008 5.10983 205 O 9 py Val( 2p) 1.82885 -0.27956 206 O 9 py Ryd( 3p) 0.00410 0.77308 207 O 9 py Ryd( 4p) 0.00004 1.17239 208 O 9 py Ryd( 5p) 0.00002 4.96562 209 O 9 pz Val( 2p) 1.35673 -0.25844 210 O 9 pz Ryd( 3p) 0.00072 0.51854 211 O 9 pz Ryd( 4p) 0.00001 1.08944 212 O 9 pz Ryd( 5p) 0.00001 4.76131 213 O 9 dxy Ryd( 3d) 0.00558 1.95132 214 O 9 dxy Ryd( 4d) 0.00005 6.98656 215 O 9 dxz Ryd( 3d) 0.00416 1.57268 216 O 9 dxz Ryd( 4d) 0.00003 6.82393 217 O 9 dyz Ryd( 3d) 0.00081 1.50241 218 O 9 dyz Ryd( 4d) 0.00000 6.73321 219 O 9 dx2y2 Ryd( 3d) 0.00567 1.86157 220 O 9 dx2y2 Ryd( 4d) 0.00007 6.96424 221 O 9 dz2 Ryd( 3d) 0.00207 1.72664 222 O 9 dz2 Ryd( 4d) 0.00001 6.85091 223 H 10 S Val( 1S) 0.89100 -0.03131 224 H 10 S Ryd( 2S) 0.00242 0.51632 225 H 10 S Ryd( 3S) 0.00013 2.16719 226 H 10 px Ryd( 2p) 0.00037 2.60145 227 H 10 py Ryd( 2p) 0.00041 2.35755 228 H 10 pz Ryd( 2p) 0.00007 1.69623 229 H 11 S Val( 1S) 0.78997 0.02824 230 H 11 S Ryd( 2S) 0.00103 1.37482 231 H 11 S Ryd( 3S) 0.00017 1.61754 232 H 11 px Ryd( 2p) 0.00027 2.75356 233 H 11 py Ryd( 2p) 0.00020 2.70619 234 H 11 pz Ryd( 2p) 0.00020 1.90718 235 H 12 S Val( 1S) 0.78874 0.03241 236 H 12 S Ryd( 2S) 0.00059 1.05967 237 H 12 S Ryd( 3S) 0.00015 1.96596 238 H 12 px Ryd( 2p) 0.00038 2.84072 239 H 12 py Ryd( 2p) 0.00008 2.57464 240 H 12 pz Ryd( 2p) 0.00020 1.90298 241 H 13 S Val( 1S) 0.79043 0.03235 242 H 13 S Ryd( 2S) 0.00042 1.00713 243 H 13 S Ryd( 3S) 0.00015 2.02469 244 H 13 px Ryd( 2p) 0.00007 2.54970 245 H 13 py Ryd( 2p) 0.00040 2.85725 246 H 13 pz Ryd( 2p) 0.00019 1.89811 247 H 14 S Val( 1S) 0.78855 0.03526 248 H 14 S Ryd( 2S) 0.00057 1.06736 249 H 14 S Ryd( 3S) 0.00015 1.97113 250 H 14 px Ryd( 2p) 0.00025 2.72556 251 H 14 py Ryd( 2p) 0.00021 2.69923 252 H 14 pz Ryd( 2p) 0.00020 1.90429 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 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 O 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20194 1.99915 4.18310 0.01968 6.20194 C 2 -0.17121 1.99916 4.15226 0.01979 6.17121 C 3 -0.20764 1.99915 4.18832 0.02018 6.20764 C 4 -0.16178 1.99907 4.14352 0.01918 6.16178 C 5 -0.17001 1.99896 4.15158 0.01948 6.17001 C 6 -0.14842 1.99906 4.12926 0.02010 6.14842 H 7 0.22748 0.00000 0.77046 0.00206 0.77252 C 8 0.42936 1.99936 3.53746 0.03381 5.57064 O 9 -0.53787 1.99977 6.51153 0.02657 8.53787 H 10 0.10560 0.00000 0.89100 0.00340 0.89440 H 11 0.20815 0.00000 0.78997 0.00188 0.79185 H 12 0.20986 0.00000 0.78874 0.00140 0.79014 H 13 0.20835 0.00000 0.79043 0.00122 0.79165 H 14 0.21007 0.00000 0.78855 0.00138 0.78993 ======================================================================= * Total * -0.00000 15.99368 39.81620 0.19013 56.00000 Natural Population -------------------------------------------------------- Core 15.99368 ( 99.9605% of 16) Valence 39.81620 ( 99.5405% of 40) Natural Minimal Basis 55.80987 ( 99.6605% of 56) Natural Rydberg Basis 0.19013 ( 0.3395% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.96)2p( 3.20)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.92)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.18)4p( 0.01) H 7 1S( 0.77) C 8 [core]2S( 0.91)2p( 2.63)3S( 0.01)4p( 0.02) O 9 [core]2S( 1.70)2p( 4.81)3p( 0.01)3d( 0.02) H 10 1S( 0.89) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.79) 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 52.15638 3.84362 8 16 0 4 5 5 0.47 2(2) 1.90 52.15638 3.84362 8 16 0 4 5 5 0.47 3(1) 1.80 52.59686 3.40314 8 15 0 5 3 4 0.47 4(2) 1.80 52.59686 3.40314 8 15 0 5 3 4 0.47 5(1) 1.70 52.59686 3.40314 8 15 0 5 3 4 0.47 6(2) 1.70 52.59686 3.40314 8 15 0 5 3 4 0.47 7(1) 1.60 54.44664 1.55336 8 18 0 2 0 4 0.47 8(2) 1.60 54.50395 1.49605 8 18 0 2 0 4 0.44 9(3) 1.60 53.90871 2.09129 8 17 0 3 1 4 0.44 10(4) 1.60 54.50395 1.49605 8 18 0 2 0 4 0.44 11(5) 1.60 54.44664 1.55336 8 18 0 2 0 4 0.47 12(6) 1.60 53.90871 2.09129 8 17 0 3 1 4 0.44 13(7) 1.60 54.50395 1.49605 8 18 0 2 0 4 0.44 14(8) 1.60 54.44664 1.55336 8 18 0 2 0 4 0.47 15(9) 1.60 53.90871 2.09129 8 17 0 3 1 4 0.44 16(1) 1.50 54.50395 1.49605 8 18 0 2 0 4 0.44 17(2) 1.50 54.44664 1.55336 8 18 0 2 0 4 0.47 18(3) 1.50 53.90871 2.09129 8 17 0 3 1 4 0.44 19(4) 1.50 54.50395 1.49605 8 18 0 2 0 4 0.44 20(5) 1.50 54.44664 1.55336 8 18 0 2 0 4 0.47 21(6) 1.50 53.90871 2.09129 8 17 0 3 1 4 0.44 22(7) 1.50 54.50395 1.49605 8 18 0 2 0 4 0.44 23(8) 1.50 54.44664 1.55336 8 18 0 2 0 4 0.47 24(9) 1.50 53.90871 2.09129 8 17 0 3 1 4 0.44 25(1) 1.60 54.50395 1.49605 8 18 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99369 ( 99.961% of 16) Valence Lewis 38.51026 ( 96.276% of 40) ================== ============================ Total Lewis 54.50395 ( 97.328% of 56) ----------------------------------------------------- Valence non-Lewis 1.38366 ( 2.471% of 56) Rydberg non-Lewis 0.11239 ( 0.201% of 56) ================== ============================ Total non-Lewis 1.49605 ( 2.672% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97956) BD ( 1) C 1 - C 2 ( 49.99%) 0.7071* C 1 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) 0.0000 0.5955 -0.0134 0.0005 -0.0003 0.7529 -0.0059 -0.0125 0.0001 -0.2740 0.0442 -0.0010 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0176 0.0070 -0.0254 0.0044 ( 50.01%) 0.7072* C 2 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5973 -0.0112 -0.0004 0.0004 -0.7679 0.0301 0.0097 0.0001 0.2240 0.0329 -0.0079 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0115 0.0091 -0.0256 0.0048 2. (1.97924) BD ( 1) C 1 - C 6 ( 49.91%) 0.7065* C 1 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0111 -0.0009 0.0004 -0.1914 0.0436 -0.0023 0.0013 0.7754 -0.0086 -0.0130 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0089 -0.0256 0.0045 ( 50.09%) 0.7078* C 6 s( 36.04%)p 1.77( 63.85%)d 0.00( 0.11%) -0.0000 0.6000 -0.0194 -0.0003 -0.0002 0.1374 0.0370 -0.0059 0.0008 -0.7859 0.0238 0.0094 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0098 -0.0243 0.0042 3. (1.65479) BD ( 2) C 1 - C 6 ( 51.94%) 0.7207* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0191 0.0164 0.0034 0.0000 0.0000 0.0083 -0.0007 0.0151 0.0051 0.0000 0.0000 0.0000 0.0000 ( 48.06%) 0.6933* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0127 0.0188 0.0023 0.0000 0.0000 0.0151 0.0004 -0.0116 -0.0060 0.0000 0.0000 0.0000 0.0000 4. (1.97962) BD ( 1) C 1 - H 14 ( 60.59%) 0.7784* C 1 s( 28.52%)p 2.50( 71.44%)d 0.00( 0.04%) 0.0004 -0.5336 -0.0204 -0.0002 0.0001 0.6273 0.0117 0.0016 -0.0014 0.5662 0.0113 0.0017 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0099 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0012 0.0069 0.0042 ( 39.41%) 0.6278* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 -0.0156 -0.0135 0.0000 5. (1.97935) BD ( 1) C 2 - C 3 ( 49.90%) 0.7064* C 2 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0000 0.5983 -0.0119 -0.0003 0.0002 0.6144 -0.0406 -0.0055 -0.0005 0.5111 0.0176 -0.0112 0.0017 0.0000 0.0000 0.0000 0.0000 0.0181 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0028 -0.0255 0.0047 ( 50.10%) 0.7078* C 3 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0123 -0.0003 0.0001 -0.5795 -0.0128 -0.0120 -0.0013 -0.5517 0.0430 -0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0168 0.0103 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0005 -0.0257 0.0048 6. (1.64880) BD ( 2) C 2 - C 3 ( 48.67%) 0.6976* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0168 0.0156 0.0025 0.0000 0.0000 0.0028 0.0046 0.0170 0.0040 0.0000 0.0000 0.0000 0.0000 ( 51.33%) 0.7165* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0177 -0.0146 0.0026 0.0000 0.0000 -0.0169 -0.0043 0.0008 -0.0037 0.0000 0.0000 0.0000 0.0000 7. (1.97974) BD ( 1) C 2 - H 13 ( 60.47%) 0.7776* C 2 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) 0.0004 -0.5323 -0.0191 -0.0006 0.0007 -0.1717 -0.0034 -0.0005 0.0004 0.8283 0.0164 0.0023 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0071 0.0039 0.0000 0.0000 0.0000 0.0000 0.0156 0.0092 0.0069 0.0044 ( 39.53%) 0.6287* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0009 0.0043 -0.0203 0.0000 8. (1.97905) BD ( 1) C 3 - C 4 ( 49.78%) 0.7056* C 3 s( 35.64%)p 1.80( 64.24%)d 0.00( 0.11%) 0.0001 0.5969 -0.0130 0.0001 0.0001 -0.1360 -0.0370 -0.0067 -0.0016 0.7885 -0.0267 0.0104 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0105 -0.0259 0.0049 ( 50.22%) 0.7086* C 4 s( 36.02%)p 1.77( 63.88%)d 0.00( 0.11%) 0.0000 0.5999 -0.0163 -0.0004 -0.0000 0.1929 -0.0429 0.0020 -0.0006 -0.7743 0.0076 0.0114 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0085 -0.0248 0.0048 9. (1.97969) BD ( 1) C 3 - H 12 ( 60.58%) 0.7783* C 3 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) -0.0004 0.5343 0.0210 -0.0001 -0.0001 0.8019 0.0162 -0.0021 -0.0018 -0.2652 -0.0047 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0136 0.0079 -0.0067 -0.0043 ( 39.42%) 0.6279* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 -0.0197 0.0063 0.0000 10. (1.97533) BD ( 1) C 4 - C 5 ( 49.00%) 0.7000* C 4 s( 35.46%)p 1.82( 64.43%)d 0.00( 0.11%) 0.0000 0.5955 -0.0036 0.0008 0.0015 -0.7539 0.0028 0.0149 -0.0018 0.2736 -0.0290 -0.0019 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0168 0.0072 -0.0251 0.0044 ( 51.00%) 0.7141* C 5 s( 34.74%)p 1.88( 65.19%)d 0.00( 0.08%) -0.0000 0.5893 -0.0073 -0.0006 0.0001 0.7712 -0.0120 -0.0058 0.0010 -0.2380 -0.0159 0.0026 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0077 0.0121 -0.0207 -0.0012 11. (1.63645) BD ( 2) C 4 - C 5 ( 47.07%) 0.6860* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0152 0.0203 0.0032 0.0000 0.0000 -0.0170 -0.0044 -0.0015 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 52.93%) 0.7276* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0089 0.0133 0.0021 0.0000 0.0000 0.0105 0.0053 0.0019 -0.0064 0.0000 0.0000 0.0000 0.0000 12. (1.97845) BD ( 1) C 4 - H 11 ( 60.54%) 0.7780* C 4 s( 28.39%)p 2.52( 71.57%)d 0.00( 0.05%) -0.0004 0.5325 0.0162 -0.0008 -0.0014 0.6265 0.0042 0.0021 -0.0018 0.5684 0.0127 -0.0016 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0160 0.0102 0.0000 0.0000 0.0000 0.0000 0.0006 0.0017 -0.0092 -0.0028 ( 39.46%) 0.6282* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0008 -0.0159 -0.0139 0.0000 13. (1.97311) BD ( 1) C 5 - C 6 ( 51.23%) 0.7157* C 5 s( 34.92%)p 1.86( 65.01%)d 0.00( 0.07%) -0.0000 0.5909 -0.0055 0.0006 0.0004 -0.6132 0.0179 0.0041 -0.0006 -0.5231 -0.0079 0.0058 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0083 0.0147 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0026 -0.0187 -0.0022 ( 48.77%) 0.6984* C 6 s( 34.85%)p 1.87( 65.04%)d 0.00( 0.11%) 0.0001 0.5903 -0.0043 0.0006 0.0017 0.5858 0.0127 -0.0120 0.0027 0.5534 -0.0268 -0.0074 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0179 0.0100 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0008 -0.0252 0.0039 14. (1.98133) BD ( 1) C 5 - C 8 ( 52.74%) 0.7262* C 5 s( 30.24%)p 2.30( 69.70%)d 0.00( 0.06%) -0.0001 0.5499 0.0058 0.0001 -0.0007 -0.1678 -0.0058 0.0012 0.0004 0.8178 0.0055 -0.0042 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0129 -0.0122 -0.0028 ( 47.26%) 0.6875* C 8 s( 37.97%)p 1.63( 61.99%)d 0.00( 0.05%) 0.0003 0.6161 0.0004 0.0056 0.0011 0.1168 -0.0058 -0.0022 0.0001 -0.7785 -0.0030 0.0129 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0044 -0.0048 0.0072 15. (1.97804) BD ( 1) C 6 - H 7 ( 61.50%) 0.7842* C 6 s( 29.00%)p 2.45( 70.96%)d 0.00( 0.04%) 0.0004 -0.5382 -0.0185 0.0005 0.0013 0.7976 0.0122 0.0022 -0.0017 -0.2707 -0.0040 0.0015 0.0028 0.0000 0.0000 0.0000 0.0000 0.0103 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0077 0.0091 0.0030 ( 38.50%) 0.6205* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0007 -0.0196 0.0079 0.0000 16. (1.99593) BD ( 1) C 8 - O 9 ( 34.71%) 0.5891* C 8 s( 32.31%)p 2.09( 67.59%)d 0.00( 0.11%) -0.0000 -0.5638 0.0716 0.0034 0.0027 0.7471 -0.0587 -0.0076 0.0018 -0.3336 0.0539 -0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0041 0.0151 -0.0040 ( 65.29%) 0.8080* O 9 s( 41.63%)p 1.39( 57.87%)d 0.01( 0.50%) -0.0000 -0.6447 0.0254 -0.0012 0.0002 -0.6978 0.0144 -0.0013 0.0013 0.3026 -0.0016 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0466 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0410 -0.0024 0.0335 0.0017 17. (1.97973) BD ( 2) C 8 - O 9 ( 33.00%) 0.5745* C 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0295 0.0270 -0.0095 0.0000 0.0000 -0.0324 -0.0016 0.0139 0.0048 0.0000 0.0000 0.0000 0.0000 ( 67.00%) 0.8185* O 9 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0137 0.0001 -0.0031 0.0000 0.0000 0.0541 0.0007 -0.0246 -0.0005 0.0000 0.0000 0.0000 0.0000 18. (1.98621) BD ( 1) C 8 - H 10 ( 57.06%) 0.7554* C 8 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.06%) -0.0003 0.5466 0.0414 -0.0029 0.0004 0.6466 0.0262 -0.0111 -0.0007 0.5291 -0.0002 -0.0038 0.0071 0.0000 0.0000 0.0000 0.0000 0.0208 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0077 -0.0006 -0.0079 -0.0033 ( 42.94%) 0.6553* H 10 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0095 0.0007 -0.0191 -0.0159 0.0000 19. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 20. (1.99916) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 21. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 0.0000 0.0000 0.0000 -0.0000 22. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99896) CR ( 1) C 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -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 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 0.0000 0.0000 -0.0000 -0.0000 25. (1.99936) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -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 0.0000 -0.0000 -0.0000 -0.0000 26. (1.99976) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.98507) LP ( 1) O 9 s( 58.37%)p 0.71( 41.54%)d 0.00( 0.09%) -0.0004 0.7639 0.0138 -0.0008 0.0001 -0.5848 0.0032 0.0002 -0.0052 0.2709 0.0010 0.0007 0.0022 0.0000 0.0000 0.0000 0.0000 0.0189 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0004 0.0170 0.0006 28. (1.88077) LP ( 2) O 9 s( 0.02%)p99.99( 99.72%)d11.59( 0.26%) 0.0001 0.0121 0.0014 0.0088 0.0000 -0.4066 -0.0053 -0.0035 0.0005 -0.9119 -0.0159 0.0018 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0326 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0393 0.0025 -0.0009 -0.0002 29. (0.00639) RY*( 1) C 1 s( 0.16%)p99.99( 89.20%)d65.03( 10.64%) 0.0000 -0.0216 0.0285 -0.0188 0.0024 -0.0236 0.7022 -0.0398 0.0234 -0.0228 0.6255 -0.0581 0.0331 0.0000 0.0000 0.0000 0.0000 0.0954 -0.3042 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0405 0.0477 -0.0162 30. (0.00219) RY*( 2) C 1 s( 0.08%)p99.99( 99.52%)d 4.75( 0.39%) -0.0000 0.0005 0.0133 0.0231 -0.0108 -0.0316 -0.6457 0.0624 0.1543 0.0355 0.7134 -0.0651 -0.1872 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0216 0.0000 0.0000 0.0000 0.0000 -0.0377 0.0254 0.0183 -0.0117 31. (0.00075) RY*( 3) C 1 s( 0.00%)p 1.00( 77.25%)d 0.29( 22.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.8478 0.1980 0.1196 0.0000 0.0000 -0.3841 0.0515 -0.2026 0.1905 0.0000 0.0000 0.0000 0.0000 32. (0.00074) RY*( 4) C 1 s( 52.91%)p 0.18( 9.37%)d 0.71( 37.72%) -0.0000 0.0077 0.7258 -0.0433 0.0186 0.0118 0.0699 0.1558 -0.1989 0.0077 0.0993 -0.1207 -0.0188 0.0000 0.0000 0.0000 0.0000 -0.4565 0.3283 0.0000 0.0000 0.0000 0.0000 0.0494 -0.1894 0.1122 -0.1004 33. (0.00057) RY*( 5) C 1 s( 3.84%)p11.35( 43.58%)d13.70( 52.59%) -0.0000 0.0046 0.1899 -0.0408 -0.0249 -0.0001 0.0867 -0.3762 0.1304 0.0042 0.0202 0.4482 -0.2616 0.0000 0.0000 0.0000 0.0000 -0.1777 0.0620 0.0000 0.0000 0.0000 0.0000 -0.3118 0.6166 0.0914 -0.0686 34. (0.00033) RY*( 6) C 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0824 0.0344 0.0299 0.0000 0.0000 -0.3960 -0.4575 0.6952 0.3765 0.0000 0.0000 0.0000 0.0000 35. (0.00020) RY*( 7) C 1 s( 47.56%)p 0.28( 13.16%)d 0.83( 39.28%) 0.0000 -0.0071 0.4694 0.5047 -0.0204 0.0119 -0.0938 -0.1330 -0.1369 0.0037 -0.1587 -0.1081 -0.2222 0.0000 0.0000 0.0000 0.0000 0.2704 -0.4899 0.0000 0.0000 0.0000 0.0000 -0.0815 -0.0284 -0.2551 0.0846 36. (0.00011) RY*( 8) C 1 s( 24.90%)p 0.15( 3.66%)d 2.87( 71.45%) 0.0000 -0.0191 -0.2778 0.4124 0.0365 -0.0248 0.0489 -0.0640 0.0822 -0.0177 0.0895 -0.0509 0.1086 -0.0000 -0.0000 -0.0000 -0.0000 -0.6733 -0.0132 -0.0000 -0.0000 -0.0000 -0.0000 -0.0284 0.0133 -0.4868 0.1514 37. (0.00008) RY*( 9) C 1 s( 29.11%)p 0.76( 22.23%)d 1.67( 48.66%) 38. (0.00004) RY*(10) C 1 s( 1.60%)p29.85( 47.62%)d31.83( 50.79%) 39. (0.00001) RY*(11) C 1 s( 2.18%)p26.79( 58.38%)d18.10( 39.44%) 40. (0.00002) RY*(12) C 1 s( 7.87%)p 7.75( 60.98%)d 3.96( 31.15%) 41. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 42. (0.00001) RY*(14) C 1 s( 6.02%)p 9.81( 59.05%)d 5.80( 34.93%) 43. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 20.84%)d 3.80( 79.16%) 44. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 45. (0.00000) RY*(17) C 1 s( 95.46%)p 0.02( 2.29%)d 0.02( 2.25%) 46. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 2.48%)d39.36( 97.52%) 47. (0.00001) RY*(19) C 1 s( 0.29%)p99.99( 68.69%)d99.99( 31.02%) 48. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 49. (0.00001) RY*(21) C 1 s( 24.50%)p 0.59( 14.58%)d 2.49( 60.92%) 50. (0.00000) RY*(22) C 1 s( 3.64%)p 2.16( 7.85%)d24.34( 88.51%) 51. (0.00645) RY*( 1) C 2 s( 1.37%)p65.79( 89.94%)d 6.36( 8.69%) 0.0000 -0.0203 0.1134 -0.0101 0.0171 0.0070 -0.1874 0.0169 -0.0072 -0.0304 0.9259 -0.0661 0.0375 0.0000 0.0000 0.0000 0.0000 -0.0195 0.1107 0.0000 0.0000 0.0000 0.0000 -0.0530 0.2602 0.0550 -0.0274 52. (0.00215) RY*( 2) C 2 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%) 0.0000 -0.0001 0.0036 0.0003 -0.0009 -0.0465 -0.9426 0.0724 0.2417 -0.0098 -0.1918 0.0112 0.0489 -0.0000 -0.0000 -0.0000 -0.0000 -0.0514 0.0498 -0.0000 -0.0000 -0.0000 -0.0000 0.0252 -0.0208 0.0036 -0.0029 53. (0.00082) RY*( 3) C 2 s( 42.54%)p 0.06( 2.49%)d 1.29( 54.98%) -0.0000 0.0082 0.6453 -0.0915 0.0223 -0.0014 -0.0143 -0.0119 0.0168 0.0099 0.0817 0.0849 -0.1013 -0.0000 -0.0000 -0.0000 -0.0000 0.2494 -0.1725 -0.0000 -0.0000 -0.0000 -0.0000 0.5517 -0.3713 0.0865 -0.0901 54. (0.00077) RY*( 4) C 2 s( 0.00%)p 1.00( 76.42%)d 0.31( 23.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8514 0.1613 0.1147 0.0000 0.0000 0.0307 -0.0628 -0.4483 0.1733 0.0000 0.0000 0.0000 0.0000 55. (0.00072) RY*( 5) C 2 s( 0.01%)p 1.00( 51.79%)d 0.93( 48.20%) 0.0000 -0.0002 -0.0045 0.0081 0.0027 -0.0031 0.0524 -0.6727 0.2032 -0.0012 0.0201 -0.1368 0.0470 -0.0000 -0.0000 -0.0000 -0.0000 -0.2977 0.5542 -0.0000 -0.0000 -0.0000 -0.0000 0.1534 -0.2504 -0.0023 -0.0005 56. (0.00037) RY*( 6) C 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0440 -0.0043 0.0098 0.0000 0.0000 0.7639 0.6159 0.1094 0.1519 0.0000 0.0000 0.0000 0.0000 57. (0.00018) RY*( 7) C 2 s( 64.88%)p 0.15( 9.96%)d 0.39( 25.16%) -0.0000 -0.0024 0.5010 0.6304 -0.0168 -0.0020 0.0360 0.0173 0.0349 0.0115 -0.1792 -0.1056 -0.2311 0.0000 0.0000 0.0000 0.0000 -0.0570 0.1815 0.0000 0.0000 0.0000 0.0000 -0.0845 0.4195 -0.1787 0.0185 58. (0.00012) RY*( 8) C 2 s( 33.80%)p 0.12( 4.16%)d 1.84( 62.04%) -0.0000 0.0212 0.4470 -0.3705 -0.0209 -0.0057 0.0364 -0.0264 0.0411 0.0333 -0.1181 0.1447 -0.0427 -0.0000 -0.0000 -0.0000 -0.0000 -0.2633 0.0281 -0.0000 -0.0000 -0.0000 -0.0000 -0.5474 0.0306 0.4799 -0.1391 59. (0.00006) RY*( 9) C 2 s( 0.14%)p99.99( 79.76%)d99.99( 20.10%) 60. (0.00005) RY*(10) C 2 s( 19.40%)p 2.96( 57.42%)d 1.20( 23.19%) 61. (0.00001) RY*(11) C 2 s( 14.51%)p 1.16( 16.81%)d 4.73( 68.68%) 62. (0.00001) RY*(12) C 2 s( 7.06%)p 2.97( 20.95%)d10.20( 71.99%) 63. (0.00001) RY*(13) C 2 s( 4.06%)p11.36( 46.12%)d12.28( 49.82%) 64. (0.00000) RY*(14) C 2 s( 87.23%)p 0.14( 11.86%)d 0.01( 0.91%) 65. (0.00000) RY*(15) C 2 s( 7.29%)p11.19( 81.59%)d 1.52( 11.11%) 66. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 67. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 21.28%)d 3.70( 78.72%) 68. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 2.74%)d35.56( 97.26%) 69. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 70. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 71. (0.00001) RY*(21) C 2 s( 16.51%)p 1.54( 25.48%)d 3.51( 58.01%) 72. (0.00000) RY*(22) C 2 s( 1.33%)p 1.83( 2.44%)d72.36( 96.23%) 73. (0.00659) RY*( 1) C 3 s( 0.19%)p99.99( 89.98%)d51.03( 9.83%) -0.0000 0.0218 -0.0263 0.0271 -0.0048 -0.0311 0.9084 0.0507 0.0320 0.0132 -0.2601 -0.0393 -0.0260 0.0000 0.0000 0.0000 0.0000 0.0416 -0.1706 0.0000 0.0000 0.0000 0.0000 -0.0784 0.2448 -0.0360 0.0097 74. (0.00224) RY*( 2) C 3 s( 0.32%)p99.99( 99.32%)d 1.13( 0.36%) -0.0000 -0.0004 0.0563 -0.0067 -0.0014 0.0140 0.2722 0.0259 -0.0711 0.0460 0.9227 0.1138 -0.2160 0.0000 0.0000 0.0000 0.0000 -0.0427 0.0330 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0012 0.0137 -0.0079 75. (0.00086) RY*( 3) C 3 s( 0.00%)p 1.00( 80.27%)d 0.25( 19.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.8706 -0.1772 0.1148 0.0000 0.0000 0.4051 -0.1502 -0.0814 0.0637 0.0000 0.0000 0.0000 0.0000 76. (0.00071) RY*( 4) C 3 s( 61.53%)p 0.09( 5.75%)d 0.53( 32.72%) -0.0000 0.0084 0.7841 -0.0176 0.0113 -0.0160 -0.1169 0.0426 0.1953 0.0028 0.0065 0.0585 0.0125 0.0000 0.0000 0.0000 0.0000 0.2850 -0.2290 0.0000 0.0000 0.0000 0.0000 -0.3588 0.1988 0.1150 -0.1101 77. (0.00058) RY*( 5) C 3 s( 0.72%)p58.85( 42.27%)d79.36( 57.01%) 0.0000 -0.0008 -0.0347 0.0769 0.0084 -0.0018 0.0688 0.1770 0.0815 -0.0025 0.0245 0.5344 0.3064 -0.0000 -0.0000 -0.0000 -0.0000 0.2175 -0.4839 -0.0000 -0.0000 -0.0000 -0.0000 0.2779 -0.4591 -0.0217 0.0138 78. (0.00034) RY*( 6) C 3 s( 0.00%)p 1.00( 2.71%)d35.91( 97.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.1219 -0.1065 -0.0285 0.0000 0.0000 0.2994 0.1575 0.6230 0.6859 0.0000 0.0000 0.0000 0.0000 79. (0.00020) RY*( 7) C 3 s( 38.49%)p 0.31( 11.82%)d 1.29( 49.69%) 0.0000 -0.0108 0.4519 0.4249 -0.0101 -0.0121 0.1525 -0.1996 0.1440 -0.0021 -0.1066 0.1176 -0.0948 0.0000 0.0000 0.0000 0.0000 -0.3154 0.3660 0.0000 0.0000 0.0000 0.0000 0.1715 -0.3361 -0.3217 0.1327 80. (0.00012) RY*( 8) C 3 s( 3.80%)p 3.55( 13.51%)d21.75( 82.69%) -0.0000 0.0275 0.1765 -0.0606 -0.0495 -0.0264 0.0740 0.2048 0.1877 0.0111 -0.0443 -0.1846 -0.1246 -0.0000 -0.0000 -0.0000 -0.0000 -0.2538 0.0231 -0.0000 -0.0000 -0.0000 -0.0000 0.4901 -0.0892 0.6535 -0.2946 81. (0.00010) RY*( 9) C 3 s( 53.31%)p 0.27( 14.15%)d 0.61( 32.54%) 82. (0.00004) RY*(10) C 3 s( 1.28%)p45.72( 58.33%)d31.66( 40.39%) 83. (0.00003) RY*(11) C 3 s( 8.01%)p 8.59( 68.83%)d 2.89( 23.15%) 84. (0.00001) RY*(12) C 3 s( 3.96%)p11.22( 44.39%)d13.05( 51.65%) 85. (0.00001) RY*(13) C 3 s( 8.28%)p 9.14( 75.65%)d 1.94( 16.08%) 86. (0.00000) RY*(14) C 3 s( 87.82%)p 0.06( 5.45%)d 0.08( 6.73%) 87. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 15.76%)d 5.35( 84.24%) 88. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 2.65%)d36.78( 97.35%) 89. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 90. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 91. (0.00001) RY*(19) C 3 s( 12.39%)p 1.81( 22.43%)d 5.26( 65.18%) 92. (0.00001) RY*(20) C 3 s( 19.69%)p 2.28( 45.00%)d 1.79( 35.31%) 93. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 94. (0.00000) RY*(22) C 3 s( 0.32%)p10.25( 3.29%)d99.99( 96.39%) 95. (0.00653) RY*( 1) C 4 s( 0.45%)p99.99( 92.15%)d16.54( 7.40%) 0.0000 -0.0176 0.0562 0.0264 0.0175 0.0224 -0.5565 0.0622 -0.0097 0.0160 -0.7790 0.0131 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0258 -0.2701 -0.0000 -0.0000 -0.0000 -0.0000 -0.0039 -0.0130 0.0142 -0.0032 96. (0.00226) RY*( 2) C 4 s( 0.19%)p99.99( 96.71%)d16.56( 3.10%) -0.0000 0.0128 0.0164 0.0379 -0.0011 0.0236 0.7602 -0.1630 -0.0343 -0.0294 -0.5799 0.1069 0.1110 0.0000 0.0000 0.0000 0.0000 -0.0890 0.0718 0.0000 0.0000 0.0000 0.0000 0.0481 -0.1031 -0.0669 0.0227 97. (0.00095) RY*( 3) C 4 s( 43.59%)p 0.10( 4.35%)d 1.19( 52.07%) -0.0000 0.0042 0.6588 -0.0096 0.0416 -0.0039 -0.1399 -0.0588 0.0765 -0.0078 -0.0290 -0.0968 0.0656 0.0000 0.0000 0.0000 0.0000 -0.5720 0.4342 0.0000 0.0000 0.0000 0.0000 -0.0423 0.0242 0.0219 -0.0458 98. (0.00087) RY*( 4) C 4 s( 0.00%)p 1.00( 81.02%)d 0.23( 18.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.8725 0.1939 0.1059 0.0000 0.0000 0.2409 -0.1179 0.3295 -0.0968 0.0000 0.0000 0.0000 0.0000 99. (0.00059) RY*( 5) C 4 s( 7.69%)p 6.24( 47.97%)d 5.77( 44.34%) -0.0000 0.0054 0.2648 0.0817 -0.0065 0.0005 0.1770 0.3085 -0.2993 -0.0170 -0.0060 -0.3674 0.3582 0.0000 0.0000 0.0000 0.0000 0.1753 -0.2239 0.0000 0.0000 0.0000 0.0000 -0.2929 0.5117 0.0931 -0.0794 100. (0.00044) RY*( 6) C 4 s( 0.00%)p 1.00( 1.61%)d60.98( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0981 0.0343 0.0724 0.0000 0.0000 -0.5735 -0.3563 0.6194 0.3799 0.0000 0.0000 0.0000 0.0000 101. (0.00023) RY*( 7) C 4 s( 10.43%)p 4.75( 49.60%)d 3.83( 39.97%) -0.0000 0.0144 0.2248 0.2274 0.0431 0.0041 0.1256 -0.0385 0.5002 -0.0254 -0.0085 -0.4116 -0.2418 0.0000 0.0000 0.0000 0.0000 0.1931 -0.1848 0.0000 0.0000 0.0000 0.0000 0.4800 0.0467 0.2227 -0.2146 102. (0.00016) RY*( 8) C 4 s( 29.33%)p 0.59( 17.20%)d 1.82( 53.46%) 0.0000 -0.0224 -0.2126 0.4849 -0.1117 0.0191 0.0256 0.3401 0.1606 0.0088 0.0168 -0.1535 -0.0751 -0.0000 -0.0000 -0.0000 -0.0000 -0.3851 -0.1096 -0.0000 -0.0000 -0.0000 -0.0000 0.0275 0.0904 -0.5643 0.2168 103. (0.00010) RY*( 9) C 4 s( 17.81%)p 2.93( 52.20%)d 1.68( 29.99%) 104. (0.00009) RY*(10) C 4 s( 0.00%)p 1.00( 26.61%)d 2.76( 73.39%) 105. (0.00006) RY*(11) C 4 s( 41.54%)p 0.41( 17.03%)d 1.00( 41.43%) 106. (0.00004) RY*(12) C 4 s( 12.31%)p 2.01( 24.76%)d 5.11( 62.93%) 107. (0.00002) RY*(13) C 4 s( 6.48%)p 4.24( 27.45%)d10.20( 66.07%) 108. (0.00000) RY*(14) C 4 s( 6.16%)p 5.54( 34.12%)d 9.70( 59.72%) 109. (0.00000) RY*(15) C 4 s( 88.92%)p 0.04( 3.36%)d 0.09( 7.72%) 110. (0.00001) RY*(16) C 4 s( 26.45%)p 1.49( 39.54%)d 1.29( 34.01%) 111. (0.00001) RY*(17) C 4 s( 6.09%)p14.47( 88.17%)d 0.94( 5.74%) 112. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 113. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 114. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 115. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 96.37%)d 0.04( 3.63%) 116. (0.00000) RY*(22) C 4 s( 2.70%)p 2.04( 5.51%)d34.00( 91.79%) 117. (0.00773) RY*( 1) C 5 s( 3.19%)p28.51( 91.03%)d 1.81( 5.77%) -0.0000 -0.0063 0.1782 0.0053 0.0109 0.0038 0.5474 -0.0050 -0.0035 0.0164 -0.7804 0.0181 -0.0321 -0.0000 -0.0000 -0.0000 -0.0000 0.0431 -0.0109 -0.0000 -0.0000 -0.0000 -0.0000 -0.0753 0.2056 0.0829 -0.0310 118. (0.00392) RY*( 2) C 5 s( 0.04%)p99.99( 92.35%)d99.99( 7.61%) 0.0000 -0.0041 0.0142 0.0032 -0.0128 -0.0180 -0.7942 0.0541 0.0762 -0.0009 -0.5327 0.0016 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.1334 0.2101 -0.0000 -0.0000 -0.0000 -0.0000 -0.0060 0.0864 0.0793 -0.0180 119. (0.00119) RY*( 3) C 5 s( 63.76%)p 0.10( 6.50%)d 0.47( 29.73%) 0.0000 0.0069 0.7979 -0.0296 0.0096 0.0026 -0.1739 0.0735 0.0987 -0.0115 0.0841 -0.1111 0.0106 0.0000 0.0000 0.0000 0.0000 0.4724 -0.2423 0.0000 0.0000 0.0000 0.0000 -0.1057 -0.0574 0.0293 -0.0120 120. (0.00082) RY*( 4) C 5 s( 0.00%)p 1.00( 78.43%)d 0.27( 21.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.8690 0.1137 0.1271 0.0000 0.0000 -0.0395 -0.1292 0.3755 -0.2375 0.0000 0.0000 0.0000 0.0000 121. (0.00075) RY*( 5) C 5 s( 3.28%)p 2.37( 7.79%)d27.09( 88.93%) 0.0000 0.0104 0.1313 0.1244 0.0005 -0.0016 0.0597 0.1208 -0.1464 0.0011 -0.1004 -0.1187 0.1188 0.0000 0.0000 0.0000 0.0000 -0.0517 0.0557 0.0000 0.0000 0.0000 0.0000 0.8046 -0.4215 0.2072 -0.1248 122. (0.00061) RY*( 6) C 5 s( 16.29%)p 1.91( 31.07%)d 3.23( 52.63%) -0.0000 0.0007 0.4023 -0.0068 -0.0317 0.0148 0.1035 0.3033 -0.3627 -0.0056 0.1585 0.0016 -0.2260 -0.0000 -0.0000 -0.0000 -0.0000 -0.3938 0.5706 -0.0000 -0.0000 -0.0000 -0.0000 -0.2103 -0.0243 0.0215 0.0202 123. (0.00046) RY*( 7) C 5 s( 0.00%)p 1.00( 1.20%)d82.56( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0943 -0.0541 -0.0031 0.0000 0.0000 0.7418 0.6527 0.1075 0.0098 0.0000 0.0000 0.0000 0.0000 124. (0.00023) RY*( 8) C 5 s( 0.00%)p 1.00( 16.11%)d 5.21( 83.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.1207 0.3826 -0.0087 0.0000 0.0000 -0.2872 0.2691 0.5934 0.5762 0.0000 0.0000 0.0000 0.0000 125. (0.00020) RY*( 9) C 5 s( 14.61%)p 3.14( 45.94%)d 2.70( 39.45%) 0.0000 0.0110 0.1851 0.3320 -0.0389 -0.0080 -0.0131 -0.5998 -0.0095 0.0002 0.1710 -0.2605 0.0461 -0.0000 -0.0000 -0.0000 -0.0000 -0.1889 0.0843 -0.0000 -0.0000 -0.0000 -0.0000 0.1150 0.4760 0.3008 -0.1463 126. (0.00012) RY*(10) C 5 s( 20.50%)p 0.48( 9.90%)d 3.40( 69.61%) -0.0000 -0.0213 0.1249 0.4211 -0.1075 -0.0026 0.0049 0.0298 0.0126 0.0106 -0.0287 0.1221 0.2865 -0.0000 -0.0000 -0.0000 -0.0000 0.0341 0.1509 -0.0000 -0.0000 -0.0000 -0.0000 0.1908 0.1934 -0.7667 0.1027 127. (0.00009) RY*(11) C 5 s( 5.00%)p 8.43( 42.14%)d10.57( 52.86%) 128. (0.00006) RY*(12) C 5 s( 4.47%)p15.75( 70.38%)d 5.63( 25.15%) 129. (0.00006) RY*(13) C 5 s( 43.63%)p 0.42( 18.28%)d 0.87( 38.09%) 130. (0.00003) RY*(14) C 5 s( 4.21%)p 8.34( 35.10%)d14.43( 60.69%) 131. (0.00002) RY*(15) C 5 s( 11.56%)p 5.79( 66.93%)d 1.86( 21.51%) 132. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 32.05%)d 2.12( 67.95%) 133. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 134. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 20.72%)d 3.83( 79.28%) 135. (0.00000) RY*(19) C 5 s( 92.88%)p 0.04( 3.40%)d 0.04( 3.72%) 136. (0.00000) RY*(20) C 5 s( 11.05%)p 7.07( 78.15%)d 0.98( 10.80%) 137. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 51.88%)d 0.93( 48.12%) 138. (0.00000) RY*(22) C 5 s( 5.62%)p 0.20( 1.12%)d16.58( 93.25%) 139. (0.00653) RY*( 1) C 6 s( 0.16%)p99.99( 92.34%)d45.42( 7.49%) 0.0000 -0.0186 0.0100 0.0329 0.0110 -0.0285 0.8067 -0.0181 0.0223 0.0041 -0.5203 -0.0139 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0342 0.1747 0.0000 0.0000 0.0000 0.0000 0.0230 -0.2051 0.0242 -0.0070 140. (0.00308) RY*( 2) C 6 s( 0.44%)p99.99( 96.16%)d 7.83( 3.41%) 0.0000 -0.0114 0.0582 -0.0262 0.0124 0.0032 0.4837 -0.1578 -0.0125 0.0352 0.8274 -0.1013 -0.0794 0.0000 0.0000 0.0000 0.0000 -0.0498 0.1230 0.0000 0.0000 0.0000 0.0000 0.0859 -0.0445 0.0747 -0.0393 141. (0.00090) RY*( 3) C 6 s( 56.67%)p 0.11( 6.16%)d 0.66( 37.18%) -0.0000 0.0068 0.7520 -0.0024 0.0339 0.0090 0.1161 0.0747 -0.0986 -0.0137 -0.0204 -0.1353 0.1175 0.0000 0.0000 0.0000 0.0000 0.3480 -0.1919 0.0000 0.0000 0.0000 0.0000 -0.3521 0.2858 0.0575 -0.0696 142. (0.00084) RY*( 4) C 6 s( 0.00%)p 1.00( 74.39%)d 0.34( 25.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.8282 0.2267 0.0808 0.0000 0.0000 -0.4448 0.1274 0.0190 -0.2042 0.0000 0.0000 0.0000 0.0000 143. (0.00060) RY*( 5) C 6 s( 2.65%)p18.25( 48.42%)d18.44( 48.92%) -0.0000 0.0028 0.1448 0.0716 -0.0208 0.0057 -0.1469 -0.1460 0.1493 -0.0115 -0.0571 -0.4699 0.4415 -0.0000 -0.0000 -0.0000 -0.0000 -0.4115 0.5359 -0.0000 -0.0000 -0.0000 -0.0000 -0.0309 0.1749 0.0243 -0.0229 144. (0.00036) RY*( 6) C 6 s( 0.00%)p 1.00( 1.24%)d79.47( 98.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.0275 0.0944 0.0516 0.0000 0.0000 -0.0113 0.3104 0.7830 0.5272 0.0000 0.0000 0.0000 0.0000 145. (0.00029) RY*( 7) C 6 s( 18.75%)p 0.52( 9.76%)d 3.81( 71.49%) -0.0000 0.0132 0.4208 0.0933 0.0398 0.0142 -0.1903 0.0924 -0.1088 -0.0279 -0.0571 -0.1284 -0.1424 0.0000 0.0000 0.0000 0.0000 0.1036 0.1094 0.0000 0.0000 0.0000 0.0000 0.6795 -0.3996 0.2220 -0.1465 146. (0.00024) RY*( 8) C 6 s( 5.18%)p17.21( 89.15%)d 1.09( 5.67%) -0.0000 -0.0036 0.2262 0.0083 0.0243 0.0046 -0.0420 -0.5881 0.0633 0.0036 -0.0019 0.6071 0.4137 0.0000 0.0000 0.0000 0.0000 -0.1144 -0.0920 0.0000 0.0000 0.0000 0.0000 0.0455 -0.1723 0.0448 -0.0367 147. (0.00015) RY*( 9) C 6 s( 27.73%)p 1.00( 27.72%)d 1.61( 44.55%) 0.0000 -0.0196 -0.0405 0.5179 -0.0840 -0.0176 -0.0687 -0.3996 -0.2596 -0.0064 -0.0033 -0.1800 -0.1124 0.0000 0.0000 0.0000 0.0000 0.3477 0.1601 0.0000 0.0000 0.0000 0.0000 -0.0830 -0.1576 -0.4960 0.1455 148. (0.00008) RY*(10) C 6 s( 0.00%)p 1.00( 58.17%)d 0.72( 41.83%) 149. (0.00005) RY*(11) C 6 s( 7.33%)p 7.32( 53.64%)d 5.32( 39.03%) 150. (0.00004) RY*(12) C 6 s( 48.48%)p 0.37( 17.89%)d 0.69( 33.63%) 151. (0.00002) RY*(13) C 6 s( 7.85%)p 2.05( 16.13%)d 9.68( 76.02%) 152. (0.00001) RY*(14) C 6 s( 3.21%)p14.51( 46.60%)d15.63( 50.19%) 153. (0.00001) RY*(15) C 6 s( 20.76%)p 0.35( 7.36%)d 3.46( 71.87%) 154. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 12.64%)d 6.91( 87.36%) 155. (0.00000) RY*(17) C 6 s( 89.64%)p 0.09( 7.96%)d 0.03( 2.40%) 156. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 7.57%)d12.21( 92.43%) 157. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 158. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 46.38%)d 1.16( 53.62%) 159. (0.00001) RY*(21) C 6 s( 8.26%)p 9.71( 80.21%)d 1.40( 11.53%) 160. (0.00000) RY*(22) C 6 s( 2.99%)p 0.21( 0.64%)d32.24( 96.37%) 161. (0.00125) RY*( 1) H 7 s( 97.91%)p 0.02( 2.09%) -0.0024 0.9895 0.0011 -0.0476 -0.1366 0.0000 162. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 163. (0.00018) RY*( 3) H 7 s( 84.13%)p 0.19( 15.87%) 0.0077 -0.0046 0.9172 -0.3837 0.1071 0.0000 164. (0.00006) RY*( 4) H 7 s( 5.16%)p18.36( 94.84%) 165. (0.00003) RY*( 5) H 7 s( 12.84%)p 6.79( 87.16%) 166. (0.01200) RY*( 1) C 8 s( 16.57%)p 5.02( 83.21%)d 0.01( 0.22%) -0.0000 0.0560 0.4015 0.0212 -0.0299 -0.0695 -0.8273 0.0353 -0.0417 0.0395 0.3717 -0.0092 0.0114 -0.0000 -0.0000 -0.0000 -0.0000 -0.0399 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0170 0.0098 0.0065 0.0113 167. (0.00419) RY*( 2) C 8 s( 45.39%)p 0.31( 14.22%)d 0.89( 40.39%) -0.0000 -0.0008 0.6656 -0.1039 -0.0071 -0.0519 0.2733 0.0263 -0.0600 -0.0280 -0.0548 -0.2366 -0.0285 0.0000 0.0000 0.0000 0.0000 0.4635 -0.0705 0.0000 0.0000 0.0000 0.0000 0.4279 -0.0102 -0.0074 -0.0288 168. (0.00218) RY*( 3) C 8 s( 4.07%)p20.60( 83.94%)d 2.94( 11.98%) 0.0000 0.0082 0.1624 0.1194 -0.0066 -0.0380 0.4260 -0.2501 -0.1788 0.0066 0.7433 0.0966 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0102 0.0409 0.0000 0.0000 0.0000 0.0000 -0.3393 -0.0098 0.0302 0.0435 169. (0.00114) RY*( 4) C 8 s( 0.00%)p 1.00( 6.88%)d13.53( 93.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0740 -0.1795 -0.1742 0.0000 0.0000 -0.5226 -0.1784 0.7080 0.3535 0.0000 0.0000 0.0000 0.0000 170. (0.00031) RY*( 5) C 8 s( 26.70%)p 1.72( 45.98%)d 1.02( 27.31%) 0.0000 -0.0108 0.5101 0.0207 0.0791 -0.0205 0.0515 -0.1622 -0.0503 0.0094 -0.4649 0.4462 0.1123 0.0000 0.0000 0.0000 0.0000 -0.2158 0.0531 0.0000 0.0000 0.0000 0.0000 -0.3651 -0.1003 0.1323 0.2507 171. (0.00018) RY*( 6) C 8 s( 7.32%)p 8.93( 65.41%)d 3.72( 27.26%) 0.0000 -0.0019 0.0168 0.1926 -0.1893 0.0018 -0.0722 -0.2006 -0.2542 0.0014 -0.1705 -0.0300 -0.7170 -0.0000 -0.0000 -0.0000 -0.0000 0.1094 0.1505 -0.0000 -0.0000 -0.0000 -0.0000 -0.1679 -0.2827 -0.2450 -0.2643 172. (0.00012) RY*( 7) C 8 s( 0.00%)p 1.00( 84.33%)d 0.19( 15.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0271 0.8639 0.2275 -0.2108 0.0000 0.0000 0.2482 0.2532 0.0842 0.1548 0.0000 0.0000 0.0000 0.0000 173. (0.00013) RY*( 8) C 8 s( 8.04%)p 6.17( 49.58%)d 5.27( 42.39%) 0.0000 0.0016 0.2581 -0.0019 -0.1172 -0.0120 0.1446 0.3045 0.6005 0.0009 0.0482 -0.0771 -0.1148 0.0000 0.0000 0.0000 0.0000 -0.2850 -0.3189 0.0000 0.0000 0.0000 0.0000 -0.2480 -0.0276 -0.2492 -0.3415 174. (0.00006) RY*( 9) C 8 s( 31.52%)p 1.84( 57.88%)d 0.34( 10.60%) 175. (0.00002) RY*(10) C 8 s( 1.03%)p12.58( 12.92%)d83.73( 86.05%) 176. (0.00001) RY*(11) C 8 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 177. (0.00001) RY*(12) C 8 s( 2.36%)p 4.68( 11.03%)d36.72( 86.61%) 178. (0.00001) RY*(13) C 8 s( 17.70%)p 3.83( 67.77%)d 0.82( 14.52%) 179. (0.00001) RY*(14) C 8 s( 0.46%)p45.42( 20.76%)d99.99( 78.79%) 180. (0.00001) RY*(15) C 8 s( 22.82%)p 1.05( 23.88%)d 2.34( 53.30%) 181. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 5.19%)d18.26( 94.81%) 182. (0.00000) RY*(17) C 8 s( 69.41%)p 0.01( 0.54%)d 0.43( 30.05%) 183. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 3.22%)d30.02( 96.78%) 184. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 98.09%)d 0.02( 1.91%) 185. (0.00000) RY*(20) C 8 s( 0.78%)p21.72( 16.92%)d99.99( 82.30%) 186. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 6.82%)d13.65( 93.18%) 187. (0.00000) RY*(22) C 8 s( 45.52%)p 1.02( 46.48%)d 0.18( 8.01%) 188. (0.00427) RY*( 1) O 9 s( 0.74%)p99.99( 96.78%)d 3.34( 2.48%) -0.0000 -0.0001 0.0288 0.0811 0.0010 0.0076 -0.3534 -0.0284 0.0051 0.0200 -0.9173 0.0047 0.0119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0230 0.0856 -0.0000 -0.0000 -0.0000 -0.0000 -0.0725 0.1077 0.0092 -0.0027 189. (0.00073) RY*( 2) O 9 s( 77.69%)p 0.26( 20.45%)d 0.02( 1.86%) -0.0000 0.0055 0.8806 0.0347 -0.0158 0.0268 -0.1316 -0.4034 -0.0363 -0.0057 0.1067 0.0796 0.0685 -0.0000 -0.0000 -0.0000 -0.0000 0.0182 0.0595 -0.0000 -0.0000 -0.0000 -0.0000 -0.0995 -0.0059 -0.0571 0.0397 190. (0.00067) RY*( 3) O 9 s( 0.00%)p 1.00( 88.05%)d 0.14( 11.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.9324 -0.0759 0.0736 0.0000 0.0000 0.2482 -0.1938 0.1418 0.0160 0.0000 0.0000 0.0000 0.0000 191. (0.00016) RY*( 4) O 9 s( 20.97%)p 2.54( 53.24%)d 1.23( 25.79%) 0.0000 0.0085 0.1562 0.4304 0.0038 0.0143 0.6332 0.0089 -0.1227 -0.0274 -0.2568 -0.2115 0.0690 0.0000 0.0000 0.0000 0.0000 0.3904 -0.1153 0.0000 0.0000 0.0000 0.0000 0.2606 -0.1203 0.0979 -0.0125 192. (0.00011) RY*( 5) O 9 s( 8.11%)p 4.72( 38.32%)d 6.60( 53.56%) 0.0000 -0.0172 0.0271 0.2827 -0.0142 -0.0450 -0.4673 0.1327 -0.3322 -0.0044 0.1236 0.0885 0.1084 0.0000 0.0000 0.0000 0.0000 -0.0984 -0.1189 0.0000 0.0000 0.0000 0.0000 0.7010 -0.1170 -0.0138 -0.0806 193. (0.00006) RY*( 6) O 9 s( 3.01%)p 7.31( 21.99%)d24.95( 75.01%) 194. (0.00003) RY*( 7) O 9 s( 0.00%)p 1.00( 27.97%)d 2.57( 72.03%) 195. (0.00002) RY*( 8) O 9 s( 17.51%)p 4.28( 74.97%)d 0.43( 7.53%) 196. (0.00003) RY*( 9) O 9 s( 0.18%)p99.99( 67.04%)d99.99( 32.78%) 197. (0.00001) RY*(10) O 9 s( 64.19%)p 0.14( 8.79%)d 0.42( 27.01%) 198. (0.00000) RY*(11) O 9 s( 0.00%)p 1.00( 75.35%)d 0.33( 24.65%) 199. (0.00000) RY*(12) O 9 s( 0.00%)p 1.00( 99.02%)d 0.01( 0.98%) 200. (0.00000) RY*(13) O 9 s( 5.72%)p10.59( 60.56%)d 5.90( 33.72%) 201. (0.00000) RY*(14) O 9 s( 0.12%)p99.99( 15.21%)d99.99( 84.67%) 202. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 6.25%)d15.01( 93.75%) 203. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 3.19%)d30.37( 96.81%) 204. (0.00000) RY*(17) O 9 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.01%) 205. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 206. (0.00000) RY*(19) O 9 s( 0.14%)p99.99( 43.30%)d99.99( 56.56%) 207. (0.00000) RY*(20) O 9 s( 0.43%)p 4.21( 1.81%)d99.99( 97.77%) 208. (0.00000) RY*(21) O 9 s( 1.14%)p84.80( 97.02%)d 1.60( 1.83%) 209. (0.00000) RY*(22) O 9 s( 0.05%)p25.13( 1.37%)d99.99( 98.57%) 210. (0.00254) RY*( 1) H 10 s( 98.50%)p 0.02( 1.50%) -0.0081 0.9925 0.0035 -0.0320 0.1181 0.0000 211. (0.00014) RY*( 2) H 10 s( 79.70%)p 0.25( 20.30%) 0.0060 -0.0580 0.8909 -0.0542 0.4472 0.0000 212. (0.00009) RY*( 3) H 10 s( 21.72%)p 3.60( 78.28%) 213. (0.00007) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 214. (0.00004) RY*( 5) H 10 s( 0.13%)p99.99( 99.87%) 215. (0.00103) RY*( 1) H 11 s( 99.96%)p 0.00( 0.04%) -0.0025 0.9998 0.0007 0.0009 -0.0200 0.0000 216. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 217. (0.00018) RY*( 3) H 11 s( 89.57%)p 0.12( 10.43%) 0.0058 0.0046 0.9464 0.1767 0.2702 0.0000 218. (0.00006) RY*( 4) H 11 s( 1.26%)p78.17( 98.74%) 219. (0.00003) RY*( 5) H 11 s( 9.25%)p 9.81( 90.75%) 220. (0.00060) RY*( 1) H 12 s( 98.93%)p 0.01( 1.07%) -0.0027 0.9946 -0.0059 -0.0867 0.0564 0.0000 221. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 222. (0.00016) RY*( 3) H 12 s( 92.72%)p 0.08( 7.28%) 0.0046 0.0322 0.9624 0.2622 -0.0634 0.0000 223. (0.00005) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 224. (0.00004) RY*( 5) H 12 s( 8.28%)p11.07( 91.72%) 225. (0.00043) RY*( 1) H 13 s( 96.70%)p 0.03( 3.30%) 0.0040 0.9832 0.0155 0.0307 -0.1790 0.0000 226. (0.00019) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 227. (0.00015) RY*( 3) H 13 s( 95.88%)p 0.04( 4.12%) 0.0033 -0.0529 0.9777 0.0407 -0.1990 0.0000 228. (0.00005) RY*( 4) H 13 s( 0.02%)p99.99( 99.98%) 229. (0.00003) RY*( 5) H 13 s( 7.45%)p12.42( 92.55%) 230. (0.00057) RY*( 1) H 14 s( 98.87%)p 0.01( 1.13%) -0.0028 0.9943 -0.0065 0.0559 0.0902 0.0000 231. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 232. (0.00016) RY*( 3) H 14 s( 92.67%)p 0.08( 7.33%) 0.0046 0.0333 0.9621 -0.2144 -0.1653 0.0000 233. (0.00005) RY*( 4) H 14 s( 3.38%)p28.57( 96.62%) 234. (0.00004) RY*( 5) H 14 s( 5.12%)p18.54( 94.88%) 235. (0.01648) BD*( 1) C 1 - C 2 ( 50.01%) 0.7072* C 1 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) 0.0000 0.5955 -0.0134 0.0005 -0.0003 0.7529 -0.0059 -0.0125 0.0001 -0.2740 0.0442 -0.0010 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0176 0.0070 -0.0254 0.0044 ( 49.99%) -0.7071* C 2 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5973 -0.0112 -0.0004 0.0004 -0.7679 0.0301 0.0097 0.0001 0.2240 0.0329 -0.0079 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0115 0.0091 -0.0256 0.0048 236. (0.01460) BD*( 1) C 1 - C 6 ( 50.09%) 0.7078* C 1 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0111 -0.0009 0.0004 -0.1914 0.0436 -0.0023 0.0013 0.7754 -0.0086 -0.0130 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0089 -0.0256 0.0045 ( 49.91%) -0.7065* C 6 s( 36.04%)p 1.77( 63.85%)d 0.00( 0.11%) -0.0000 0.6000 -0.0194 -0.0003 -0.0002 0.1374 0.0370 -0.0059 0.0008 -0.7859 0.0238 0.0094 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0098 -0.0243 0.0042 237. (0.27826) BD*( 2) C 1 - C 6 ( 48.06%) 0.6933* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0191 -0.0164 -0.0034 -0.0000 -0.0000 -0.0083 0.0007 -0.0151 -0.0051 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.94%) -0.7207* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0127 -0.0188 -0.0023 -0.0000 -0.0000 -0.0151 -0.0004 0.0116 0.0060 -0.0000 -0.0000 -0.0000 -0.0000 238. (0.01442) BD*( 1) C 1 - H 14 ( 39.41%) 0.6278* C 1 s( 28.52%)p 2.50( 71.44%)d 0.00( 0.04%) -0.0004 0.5336 0.0204 0.0002 -0.0001 -0.6273 -0.0117 -0.0016 0.0014 -0.5662 -0.0113 -0.0017 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0167 0.0099 -0.0000 -0.0000 -0.0000 -0.0000 0.0016 0.0012 -0.0069 -0.0042 ( 60.59%) -0.7784* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 0.0156 0.0135 -0.0000 239. (0.01617) BD*( 1) C 2 - C 3 ( 50.10%) 0.7078* C 2 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0000 0.5983 -0.0119 -0.0003 0.0002 0.6144 -0.0406 -0.0055 -0.0005 0.5111 0.0176 -0.0112 0.0017 0.0000 0.0000 0.0000 0.0000 0.0181 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0028 -0.0255 0.0047 ( 49.90%) -0.7064* C 3 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0123 -0.0003 0.0001 -0.5795 -0.0128 -0.0120 -0.0013 -0.5517 0.0430 -0.0041 0.0009 0.0000 0.0000 0.0000 0.0000 0.0168 0.0103 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0005 -0.0257 0.0048 240. (0.31430) BD*( 2) C 2 - C 3 ( 51.33%) 0.7165* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0168 0.0156 0.0025 0.0000 0.0000 0.0028 0.0046 0.0170 0.0040 0.0000 0.0000 0.0000 0.0000 ( 48.67%) -0.6976* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0177 -0.0146 0.0026 0.0000 0.0000 -0.0169 -0.0043 0.0008 -0.0037 0.0000 0.0000 0.0000 0.0000 241. (0.01364) BD*( 1) C 2 - H 13 ( 39.53%) 0.6287* C 2 s( 28.37%)p 2.52( 71.58%)d 0.00( 0.05%) -0.0004 0.5323 0.0191 0.0006 -0.0007 0.1717 0.0034 0.0005 -0.0004 -0.8283 -0.0164 -0.0023 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0071 -0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0156 -0.0092 -0.0069 -0.0044 ( 60.47%) -0.7776* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0009 -0.0043 0.0203 -0.0000 242. (0.01495) BD*( 1) C 3 - C 4 ( 50.22%) 0.7086* C 3 s( 35.64%)p 1.80( 64.24%)d 0.00( 0.11%) 0.0001 0.5969 -0.0130 0.0001 0.0001 -0.1360 -0.0370 -0.0067 -0.0016 0.7885 -0.0267 0.0104 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0105 -0.0259 0.0049 ( 49.78%) -0.7056* C 4 s( 36.02%)p 1.77( 63.88%)d 0.00( 0.11%) 0.0000 0.5999 -0.0163 -0.0004 -0.0000 0.1929 -0.0429 0.0020 -0.0006 -0.7743 0.0076 0.0114 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0085 -0.0248 0.0048 243. (0.01428) BD*( 1) C 3 - H 12 ( 39.42%) 0.6279* C 3 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) 0.0004 -0.5343 -0.0210 0.0001 0.0001 -0.8019 -0.0162 0.0021 0.0018 0.2652 0.0047 -0.0008 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0099 0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0079 0.0067 0.0043 ( 60.58%) -0.7783* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 0.0197 -0.0063 -0.0000 244. (0.02224) BD*( 1) C 4 - C 5 ( 51.00%) 0.7141* C 4 s( 35.46%)p 1.82( 64.43%)d 0.00( 0.11%) 0.0000 0.5955 -0.0036 0.0008 0.0015 -0.7539 0.0028 0.0149 -0.0018 0.2736 -0.0290 -0.0019 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0168 0.0072 -0.0251 0.0044 ( 49.00%) -0.7000* C 5 s( 34.74%)p 1.88( 65.19%)d 0.00( 0.08%) -0.0000 0.5893 -0.0073 -0.0006 0.0001 0.7712 -0.0120 -0.0058 0.0010 -0.2380 -0.0159 0.0026 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0077 0.0121 -0.0207 -0.0012 245. (0.36964) BD*( 2) C 4 - C 5 ( 52.93%) 0.7276* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0152 0.0203 0.0032 0.0000 0.0000 -0.0170 -0.0044 -0.0015 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 47.07%) -0.6860* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0089 0.0133 0.0021 0.0000 0.0000 0.0105 0.0053 0.0019 -0.0064 0.0000 0.0000 0.0000 0.0000 246. (0.01578) BD*( 1) C 4 - H 11 ( 39.46%) 0.6282* C 4 s( 28.39%)p 2.52( 71.57%)d 0.00( 0.05%) 0.0004 -0.5325 -0.0162 0.0008 0.0014 -0.6265 -0.0042 -0.0021 0.0018 -0.5684 -0.0127 0.0016 0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0160 -0.0102 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 -0.0017 0.0092 0.0028 ( 60.54%) -0.7780* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0008 0.0159 0.0139 -0.0000 247. (0.02509) BD*( 1) C 5 - C 6 ( 48.77%) 0.6984* C 5 s( 34.92%)p 1.86( 65.01%)d 0.00( 0.07%) 0.0000 -0.5909 0.0055 -0.0006 -0.0004 0.6132 -0.0179 -0.0041 0.0006 0.5231 0.0079 -0.0058 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0083 -0.0147 -0.0000 -0.0000 -0.0000 -0.0000 0.0038 -0.0026 0.0187 0.0022 ( 51.23%) -0.7157* C 6 s( 34.85%)p 1.87( 65.04%)d 0.00( 0.11%) -0.0001 -0.5903 0.0043 -0.0006 -0.0017 -0.5858 -0.0127 0.0120 -0.0027 -0.5534 0.0268 0.0074 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 -0.0100 -0.0000 -0.0000 -0.0000 -0.0000 -0.0076 0.0008 0.0252 -0.0039 248. (0.06016) BD*( 1) C 5 - C 8 ( 47.26%) 0.6875* C 5 s( 30.24%)p 2.30( 69.70%)d 0.00( 0.06%) 0.0001 -0.5499 -0.0058 -0.0001 0.0007 0.1678 0.0058 -0.0012 -0.0004 -0.8178 -0.0055 0.0042 0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0069 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 0.0128 0.0129 0.0122 0.0028 ( 52.74%) -0.7262* C 8 s( 37.97%)p 1.63( 61.99%)d 0.00( 0.05%) -0.0003 -0.6161 -0.0004 -0.0056 -0.0011 -0.1168 0.0058 0.0022 -0.0001 0.7785 0.0030 -0.0129 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0043 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0189 -0.0044 0.0048 -0.0072 249. (0.01511) BD*( 1) C 6 - H 7 ( 38.50%) 0.6205* C 6 s( 29.00%)p 2.45( 70.96%)d 0.00( 0.04%) -0.0004 0.5382 0.0185 -0.0005 -0.0013 -0.7976 -0.0122 -0.0022 0.0017 0.2707 0.0040 -0.0015 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0103 -0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0119 0.0077 -0.0091 -0.0030 ( 61.50%) -0.7842* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0007 0.0196 -0.0079 -0.0000 250. (0.00354) BD*( 1) C 8 - O 9 ( 65.29%) 0.8080* C 8 s( 32.31%)p 2.09( 67.59%)d 0.00( 0.11%) -0.0000 -0.5638 0.0716 0.0034 0.0027 0.7471 -0.0587 -0.0076 0.0018 -0.3336 0.0539 -0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0041 0.0151 -0.0040 ( 34.71%) -0.5891* O 9 s( 41.63%)p 1.39( 57.87%)d 0.01( 0.50%) -0.0000 -0.6447 0.0254 -0.0012 0.0002 -0.6978 0.0144 -0.0013 0.0013 0.3026 -0.0016 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0466 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0410 -0.0024 0.0335 0.0017 251. (0.10740) BD*( 2) C 8 - O 9 ( 67.00%) 0.8185* C 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0295 0.0270 -0.0095 0.0000 0.0000 -0.0324 -0.0016 0.0139 0.0048 0.0000 0.0000 0.0000 0.0000 ( 33.00%) -0.5745* O 9 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0137 0.0001 -0.0031 0.0000 0.0000 0.0541 0.0007 -0.0246 -0.0005 0.0000 0.0000 0.0000 0.0000 252. (0.06761) BD*( 1) C 8 - H 10 ( 42.94%) 0.6553* C 8 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.06%) 0.0003 -0.5466 -0.0414 0.0029 -0.0004 -0.6466 -0.0262 0.0111 0.0007 -0.5291 0.0002 0.0038 -0.0071 -0.0000 -0.0000 -0.0000 -0.0000 -0.0208 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0077 0.0006 0.0079 0.0033 ( 57.06%) -0.7554* H 10 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0095 -0.0007 0.0191 0.0159 -0.0000 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 ======================================================================================== 3. BD ( 2) C 1 - C 6 90.0 102.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 41.6 -- -- -- 90.0 220.2 1.4 6. BD ( 2) C 2 - C 3 90.0 41.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 101.9 90.0 103.2 1.3 -- -- -- 11. BD ( 2) C 4 - C 5 90.0 161.7 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - C 8 90.0 101.1 -- -- -- 90.0 278.1 3.0 16. BD ( 1) C 8 - O 9 90.0 156.1 90.0 157.6 1.5 -- -- -- 17. BD ( 2) C 8 - O 9 90.0 156.1 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 8 - H 10 90.0 35.7 90.0 38.8 3.2 -- -- -- 27. LP ( 1) O 9 -- -- 90.0 154.9 -- -- -- -- 28. LP ( 2) O 9 -- -- 90.0 245.8 -- -- -- -- 237. BD*( 2) C 1 - C 6 90.0 102.0 0.0 0.0 90.0 0.0 0.0 90.0 240. BD*( 2) C 2 - C 3 90.0 41.6 0.0 0.0 90.0 0.0 0.0 90.0 245. BD*( 2) C 4 - C 5 90.0 161.7 0.0 0.0 90.0 0.0 0.0 90.0 251. BD*( 2) C 8 - O 9 90.0 156.1 0.0 0.0 90.0 0.0 0.0 90.0 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 / 73. RY*( 1) C 3 1.24 1.95 0.044 1. BD ( 1) C 1 - C 2 / 74. RY*( 2) C 3 1.39 2.02 0.047 1. BD ( 1) C 1 - C 2 /139. RY*( 1) C 6 0.77 2.05 0.036 1. BD ( 1) C 1 - C 2 /140. RY*( 2) C 6 2.14 1.72 0.054 1. BD ( 1) C 1 - C 2 /236. BD*( 1) C 1 - C 6 2.74 1.28 0.053 1. BD ( 1) C 1 - C 2 /238. BD*( 1) C 1 - H 14 0.92 1.13 0.029 1. BD ( 1) C 1 - C 2 /239. BD*( 1) C 2 - C 3 2.60 1.27 0.051 1. BD ( 1) C 1 - C 2 /241. BD*( 1) C 2 - H 13 0.88 1.13 0.028 1. BD ( 1) C 1 - C 2 /243. BD*( 1) C 3 - H 12 2.47 1.13 0.047 1. BD ( 1) C 1 - C 2 /249. BD*( 1) C 6 - H 7 2.57 1.15 0.049 2. BD ( 1) C 1 - C 6 / 51. RY*( 1) C 2 1.28 1.96 0.045 2. BD ( 1) C 1 - C 6 / 52. RY*( 2) C 2 1.25 2.05 0.045 2. BD ( 1) C 1 - C 6 /117. RY*( 1) C 5 2.12 2.11 0.060 2. BD ( 1) C 1 - C 6 /235. BD*( 1) C 1 - C 2 2.68 1.27 0.052 2. BD ( 1) C 1 - C 6 /238. BD*( 1) C 1 - H 14 1.00 1.14 0.030 2. BD ( 1) C 1 - C 6 /241. BD*( 1) C 2 - H 13 2.37 1.14 0.046 2. BD ( 1) C 1 - C 6 /247. BD*( 1) C 5 - C 6 3.06 1.27 0.056 2. BD ( 1) C 1 - C 6 /248. BD*( 1) C 5 - C 8 3.23 1.15 0.055 2. BD ( 1) C 1 - C 6 /249. BD*( 1) C 6 - H 7 1.10 1.15 0.032 3. BD ( 2) C 1 - C 6 / 54. RY*( 4) C 2 1.06 0.72 0.027 3. BD ( 2) C 1 - C 6 /240. BD*( 2) C 2 - C 3 21.64 0.28 0.070 3. BD ( 2) C 1 - C 6 /245. BD*( 2) C 4 - C 5 19.34 0.28 0.066 4. BD ( 1) C 1 - H 14 / 51. RY*( 1) C 2 1.41 1.77 0.045 4. BD ( 1) C 1 - H 14 /139. RY*( 1) C 6 1.60 1.87 0.049 4. BD ( 1) C 1 - H 14 /143. RY*( 5) C 6 0.61 2.65 0.036 4. BD ( 1) C 1 - H 14 /235. BD*( 1) C 1 - C 2 0.55 1.08 0.022 4. BD ( 1) C 1 - H 14 /236. BD*( 1) C 1 - C 6 0.63 1.10 0.024 4. BD ( 1) C 1 - H 14 /239. BD*( 1) C 2 - C 3 3.79 1.08 0.057 4. BD ( 1) C 1 - H 14 /247. BD*( 1) C 5 - C 6 3.70 1.08 0.057 5. BD ( 1) C 2 - C 3 / 29. RY*( 1) C 1 1.35 1.97 0.046 5. BD ( 1) C 2 - C 3 / 30. RY*( 2) C 1 1.33 2.06 0.047 5. BD ( 1) C 2 - C 3 / 95. RY*( 1) C 4 0.86 2.02 0.037 5. BD ( 1) C 2 - C 3 / 96. RY*( 2) C 4 1.88 1.68 0.050 5. BD ( 1) C 2 - C 3 /235. BD*( 1) C 1 - C 2 2.57 1.27 0.051 5. BD ( 1) C 2 - C 3 /238. BD*( 1) C 1 - H 14 2.38 1.14 0.046 5. BD ( 1) C 2 - C 3 /241. BD*( 1) C 2 - H 13 0.91 1.14 0.029 5. BD ( 1) C 2 - C 3 /242. BD*( 1) C 3 - C 4 2.82 1.27 0.054 5. BD ( 1) C 2 - C 3 /243. BD*( 1) C 3 - H 12 0.98 1.14 0.030 5. BD ( 1) C 2 - C 3 /246. BD*( 1) C 4 - H 11 2.69 1.13 0.049 6. BD ( 2) C 2 - C 3 / 31. RY*( 3) C 1 1.48 0.76 0.033 6. BD ( 2) C 2 - C 3 / 98. RY*( 4) C 4 1.55 0.70 0.033 6. BD ( 2) C 2 - C 3 /237. BD*( 2) C 1 - C 6 17.45 0.29 0.064 6. BD ( 2) C 2 - C 3 /245. BD*( 2) C 4 - C 5 22.16 0.28 0.071 7. BD ( 1) C 2 - H 13 / 29. RY*( 1) C 1 1.48 1.78 0.046 7. BD ( 1) C 2 - H 13 / 73. RY*( 1) C 3 1.52 1.77 0.047 7. BD ( 1) C 2 - H 13 /235. BD*( 1) C 1 - C 2 0.51 1.08 0.021 7. BD ( 1) C 2 - H 13 /236. BD*( 1) C 1 - C 6 3.78 1.10 0.058 7. BD ( 1) C 2 - H 13 /238. BD*( 1) C 1 - H 14 0.51 0.95 0.020 7. BD ( 1) C 2 - H 13 /239. BD*( 1) C 2 - C 3 0.54 1.09 0.022 7. BD ( 1) C 2 - H 13 /242. BD*( 1) C 3 - C 4 3.87 1.09 0.058 7. BD ( 1) C 2 - H 13 /243. BD*( 1) C 3 - H 12 0.51 0.95 0.020 8. BD ( 1) C 3 - C 4 / 51. RY*( 1) C 2 1.29 1.96 0.045 8. BD ( 1) C 3 - C 4 / 52. RY*( 2) C 2 1.27 2.05 0.046 8. BD ( 1) C 3 - C 4 /118. RY*( 2) C 5 2.16 2.13 0.061 8. BD ( 1) C 3 - C 4 /239. BD*( 1) C 2 - C 3 2.73 1.27 0.053 8. BD ( 1) C 3 - C 4 /241. BD*( 1) C 2 - H 13 2.43 1.14 0.047 8. BD ( 1) C 3 - C 4 /243. BD*( 1) C 3 - H 12 1.00 1.14 0.030 8. BD ( 1) C 3 - C 4 /244. BD*( 1) C 4 - C 5 3.15 1.27 0.057 8. BD ( 1) C 3 - C 4 /246. BD*( 1) C 4 - H 11 1.05 1.13 0.031 8. BD ( 1) C 3 - C 4 /248. BD*( 1) C 5 - C 8 3.26 1.15 0.055 9. BD ( 1) C 3 - H 12 / 51. RY*( 1) C 2 1.45 1.77 0.045 9. BD ( 1) C 3 - H 12 / 95. RY*( 1) C 4 1.51 1.83 0.047 9. BD ( 1) C 3 - H 12 / 99. RY*( 5) C 4 0.66 2.55 0.037 9. BD ( 1) C 3 - H 12 /235. BD*( 1) C 1 - C 2 3.80 1.08 0.057 9. BD ( 1) C 3 - H 12 /239. BD*( 1) C 2 - C 3 0.62 1.09 0.023 9. BD ( 1) C 3 - H 12 /242. BD*( 1) C 3 - C 4 0.61 1.09 0.023 9. BD ( 1) C 3 - H 12 /244. BD*( 1) C 4 - C 5 3.69 1.09 0.056 10. BD ( 1) C 4 - C 5 / 73. RY*( 1) C 3 1.54 1.95 0.049 10. BD ( 1) C 4 - C 5 / 74. RY*( 2) C 3 1.39 2.02 0.048 10. BD ( 1) C 4 - C 5 /139. RY*( 1) C 6 1.32 2.05 0.047 10. BD ( 1) C 4 - C 5 /166. RY*( 1) C 8 0.51 1.90 0.028 10. BD ( 1) C 4 - C 5 /168. RY*( 3) C 8 0.74 1.90 0.034 10. BD ( 1) C 4 - C 5 /242. BD*( 1) C 3 - C 4 2.83 1.27 0.054 10. BD ( 1) C 4 - C 5 /243. BD*( 1) C 3 - H 12 2.39 1.13 0.047 10. BD ( 1) C 4 - C 5 /246. BD*( 1) C 4 - H 11 0.95 1.13 0.029 10. BD ( 1) C 4 - C 5 /247. BD*( 1) C 5 - C 6 3.93 1.27 0.063 10. BD ( 1) C 4 - C 5 /248. BD*( 1) C 5 - C 8 1.33 1.15 0.035 10. BD ( 1) C 4 - C 5 /249. BD*( 1) C 6 - H 7 2.19 1.15 0.045 10. BD ( 1) C 4 - C 5 /250. BD*( 1) C 8 - O 9 1.36 1.32 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 3) C 3 1.08 0.70 0.027 11. BD ( 2) C 4 - C 5 /142. RY*( 4) C 6 1.52 0.83 0.035 11. BD ( 2) C 4 - C 5 /237. BD*( 2) C 1 - C 6 19.54 0.29 0.068 11. BD ( 2) C 4 - C 5 /240. BD*( 2) C 2 - C 3 18.17 0.28 0.065 11. BD ( 2) C 4 - C 5 /251. BD*( 2) C 8 - O 9 20.88 0.27 0.072 12. BD ( 1) C 4 - H 11 / 73. RY*( 1) C 3 1.36 1.78 0.044 12. BD ( 1) C 4 - H 11 /117. RY*( 1) C 5 1.67 1.93 0.051 12. BD ( 1) C 4 - H 11 /122. RY*( 6) C 5 0.50 3.16 0.036 12. BD ( 1) C 4 - H 11 /239. BD*( 1) C 2 - C 3 3.68 1.09 0.057 12. BD ( 1) C 4 - H 11 /242. BD*( 1) C 3 - C 4 0.62 1.09 0.023 12. BD ( 1) C 4 - H 11 /244. BD*( 1) C 4 - C 5 0.70 1.09 0.025 12. BD ( 1) C 4 - H 11 /247. BD*( 1) C 5 - C 6 4.58 1.09 0.063 13. BD ( 1) C 5 - C 6 / 29. RY*( 1) C 1 1.36 1.96 0.046 13. BD ( 1) C 5 - C 6 / 30. RY*( 2) C 1 1.38 2.05 0.048 13. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 4 1.10 2.01 0.042 13. BD ( 1) C 5 - C 6 /166. RY*( 1) C 8 1.12 1.89 0.041 13. BD ( 1) C 5 - C 6 /236. BD*( 1) C 1 - C 6 2.71 1.27 0.053 13. BD ( 1) C 5 - C 6 /238. BD*( 1) C 1 - H 14 2.45 1.13 0.047 13. BD ( 1) C 5 - C 6 /244. BD*( 1) C 4 - C 5 3.89 1.26 0.063 13. BD ( 1) C 5 - C 6 /246. BD*( 1) C 4 - H 11 2.43 1.12 0.047 13. BD ( 1) C 5 - C 6 /248. BD*( 1) C 5 - C 8 1.71 1.14 0.040 13. BD ( 1) C 5 - C 6 /249. BD*( 1) C 6 - H 7 0.95 1.14 0.029 13. BD ( 1) C 5 - C 6 /252. BD*( 1) C 8 - H 10 1.02 1.05 0.030 14. BD ( 1) C 5 - C 8 / 95. RY*( 1) C 4 1.65 1.98 0.051 14. BD ( 1) C 5 - C 8 /139. RY*( 1) C 6 1.35 2.01 0.047 14. BD ( 1) C 5 - C 8 /188. RY*( 1) O 9 1.23 1.59 0.040 14. BD ( 1) C 5 - C 8 /236. BD*( 1) C 1 - C 6 2.32 1.24 0.048 14. BD ( 1) C 5 - C 8 /242. BD*( 1) C 3 - C 4 2.38 1.23 0.048 14. BD ( 1) C 5 - C 8 /244. BD*( 1) C 4 - C 5 2.05 1.23 0.045 14. BD ( 1) C 5 - C 8 /247. BD*( 1) C 5 - C 6 1.84 1.23 0.042 14. BD ( 1) C 5 - C 8 /250. BD*( 1) C 8 - O 9 0.97 1.28 0.032 15. BD ( 1) C 6 - H 7 / 29. RY*( 1) C 1 1.30 1.77 0.043 15. BD ( 1) C 6 - H 7 /117. RY*( 1) C 5 1.21 1.92 0.043 15. BD ( 1) C 6 - H 7 /118. RY*( 2) C 5 0.74 1.93 0.034 15. BD ( 1) C 6 - H 7 /235. BD*( 1) C 1 - C 2 3.83 1.07 0.057 15. BD ( 1) C 6 - H 7 /236. BD*( 1) C 1 - C 6 0.70 1.09 0.025 15. BD ( 1) C 6 - H 7 /238. BD*( 1) C 1 - H 14 0.54 0.95 0.020 15. BD ( 1) C 6 - H 7 /244. BD*( 1) C 4 - C 5 4.68 1.08 0.063 15. BD ( 1) C 6 - H 7 /247. BD*( 1) C 5 - C 6 0.74 1.08 0.025 16. BD ( 1) C 8 - O 9 /118. RY*( 2) C 5 1.34 2.49 0.052 16. BD ( 1) C 8 - O 9 /166. RY*( 1) C 8 1.37 2.27 0.050 16. BD ( 1) C 8 - O 9 /244. BD*( 1) C 4 - C 5 1.21 1.64 0.040 16. BD ( 1) C 8 - O 9 /248. BD*( 1) C 5 - C 8 1.09 1.52 0.037 17. BD ( 2) C 8 - O 9 /245. BD*( 2) C 4 - C 5 4.94 0.40 0.044 18. BD ( 1) C 8 - H 10 /117. RY*( 1) C 5 1.29 1.93 0.045 18. BD ( 1) C 8 - H 10 /188. RY*( 1) O 9 1.57 1.45 0.043 18. BD ( 1) C 8 - H 10 /247. BD*( 1) C 5 - C 6 4.07 1.09 0.060 19. CR ( 1) C 1 / 52. RY*( 2) C 2 1.49 11.38 0.116 19. CR ( 1) C 1 /140. RY*( 2) C 6 1.07 11.06 0.097 19. CR ( 1) C 1 /239. BD*( 1) C 2 - C 3 0.70 10.60 0.077 19. CR ( 1) C 1 /247. BD*( 1) C 5 - C 6 0.69 10.60 0.077 20. CR ( 1) C 2 / 30. RY*( 2) C 1 1.46 11.40 0.115 20. CR ( 1) C 2 / 74. RY*( 2) C 3 1.39 11.35 0.112 20. CR ( 1) C 2 /236. BD*( 1) C 1 - C 6 0.70 10.62 0.077 20. CR ( 1) C 2 /242. BD*( 1) C 3 - C 4 0.72 10.61 0.078 21. CR ( 1) C 3 / 52. RY*( 2) C 2 1.49 11.38 0.116 21. CR ( 1) C 3 / 96. RY*( 2) C 4 1.22 11.01 0.103 21. CR ( 1) C 3 /235. BD*( 1) C 1 - C 2 0.70 10.60 0.077 21. CR ( 1) C 3 /244. BD*( 1) C 4 - C 5 0.70 10.60 0.078 22. CR ( 1) C 4 / 74. RY*( 2) C 3 1.64 11.35 0.122 22. CR ( 1) C 4 /117. RY*( 1) C 5 1.38 11.44 0.112 22. CR ( 1) C 4 /118. RY*( 2) C 5 0.88 11.46 0.090 22. CR ( 1) C 4 /239. BD*( 1) C 2 - C 3 0.70 10.61 0.077 22. CR ( 1) C 4 /247. BD*( 1) C 5 - C 6 0.86 10.60 0.086 22. CR ( 1) C 4 /248. BD*( 1) C 5 - C 8 0.67 10.49 0.076 23. CR ( 1) C 5 / 96. RY*( 2) C 4 1.53 11.02 0.116 23. CR ( 1) C 5 /140. RY*( 2) C 6 1.56 11.06 0.117 23. CR ( 1) C 5 /170. RY*( 5) C 8 0.51 11.75 0.069 23. CR ( 1) C 5 /236. BD*( 1) C 1 - C 6 0.65 10.62 0.074 23. CR ( 1) C 5 /242. BD*( 1) C 3 - C 4 0.68 10.61 0.076 24. CR ( 1) C 6 / 30. RY*( 2) C 1 1.53 11.39 0.118 24. CR ( 1) C 6 /118. RY*( 2) C 5 2.08 11.45 0.138 24. CR ( 1) C 6 /235. BD*( 1) C 1 - C 2 0.74 10.59 0.079 24. CR ( 1) C 6 /244. BD*( 1) C 4 - C 5 0.88 10.60 0.087 24. CR ( 1) C 6 /248. BD*( 1) C 5 - C 8 0.69 10.48 0.077 25. CR ( 1) C 8 /117. RY*( 1) C 5 0.94 11.53 0.093 25. CR ( 1) C 8 /244. BD*( 1) C 4 - C 5 0.61 10.69 0.073 25. CR ( 1) C 8 /247. BD*( 1) C 5 - C 6 0.65 10.69 0.075 26. CR ( 1) O 9 /166. RY*( 1) C 8 5.67 20.05 0.302 26. CR ( 1) O 9 /248. BD*( 1) C 5 - C 8 0.53 19.30 0.092 27. LP ( 1) O 9 /166. RY*( 1) C 8 13.75 1.89 0.144 27. LP ( 1) O 9 /248. BD*( 1) C 5 - C 8 1.32 1.14 0.035 27. LP ( 1) O 9 /252. BD*( 1) C 8 - H 10 0.54 1.05 0.022 28. LP ( 2) O 9 /167. RY*( 2) C 8 1.94 2.10 0.059 28. LP ( 2) O 9 /174. RY*( 9) C 8 0.58 1.16 0.024 28. LP ( 2) O 9 /248. BD*( 1) C 5 - C 8 18.45 0.71 0.104 28. LP ( 2) O 9 /252. BD*( 1) C 8 - H 10 23.70 0.62 0.110 237. BD*( 2) C 1 - C 6 / 31. RY*( 3) C 1 1.29 0.47 0.059 237. BD*( 2) C 1 - C 6 /142. RY*( 4) C 6 1.06 0.54 0.057 240. BD*( 2) C 2 - C 3 / 54. RY*( 4) C 2 2.35 0.44 0.073 240. BD*( 2) C 2 - C 3 / 69. RY*( 19) C 2 0.55 0.34 0.031 240. BD*( 2) C 2 - C 3 / 75. RY*( 3) C 3 2.40 0.42 0.071 240. BD*( 2) C 2 - C 3 / 90. RY*( 18) C 3 0.67 0.39 0.036 245. BD*( 2) C 4 - C 5 / 98. RY*( 4) C 4 2.47 0.42 0.067 245. BD*( 2) C 4 - C 5 /120. RY*( 4) C 5 1.20 0.65 0.058 245. BD*( 2) C 4 - C 5 /142. RY*( 4) C 6 0.56 0.55 0.036 251. BD*( 2) C 8 - O 9 /172. RY*( 7) C 8 1.03 0.61 0.096 251. BD*( 2) C 8 - O 9 /245. BD*( 2) C 4 - C 5 111.77 0.01 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6O) 1. BD ( 1) C 1 - C 2 1.97956 -0.71427 236(g),239(g),249(v),243(v) 140(v),74(v),73(v),238(g) 241(g),139(v) 2. BD ( 1) C 1 - C 6 1.97924 -0.71796 248(v),247(g),235(g),241(v) 117(v),51(v),52(v),249(g) 238(g) 3. BD ( 2) C 1 - C 6 1.65479 -0.26731 240(v),245(v),54(v) 4. BD ( 1) C 1 - H 14 1.97962 -0.53054 239(v),247(v),139(v),51(v) 236(g),143(v),235(g) 5. BD ( 1) C 2 - C 3 1.97935 -0.71758 242(g),246(v),235(g),238(v) 96(v),29(v),30(v),243(g) 241(g),95(v) 6. BD ( 2) C 2 - C 3 1.64880 -0.26942 245(v),237(v),98(v),31(v) 7. BD ( 1) C 2 - H 13 1.97974 -0.53392 242(v),236(v),73(v),29(v) 239(g),235(g),243(v),238(v) 8. BD ( 1) C 3 - C 4 1.97905 -0.71887 248(v),244(g),239(g),241(v) 118(v),51(v),52(v),246(g) 243(g) 9. BD ( 1) C 3 - H 12 1.97969 -0.53296 235(v),244(v),95(v),51(v) 99(v),239(g),242(g) 10. BD ( 1) C 4 - C 5 1.97533 -0.71465 247(g),242(g),243(v),249(v) 73(v),74(v),250(v),248(g) 139(v),246(g),168(v),166(v) 11. BD ( 2) C 4 - C 5 1.63645 -0.26899 251(v),237(v),240(v),142(v) 75(v) 12. BD ( 1) C 4 - H 11 1.97845 -0.53634 247(v),239(v),117(v),73(v) 244(g),242(g),122(v) 13. BD ( 1) C 5 - C 6 1.97311 -0.70775 244(g),236(g),238(v),246(v) 248(g),30(v),29(v),166(v) 95(v),252(v),249(g) 14. BD ( 1) C 5 - C 8 1.98133 -0.67658 242(v),236(v),244(g),247(g) 95(v),139(v),188(v),250(g) 15. BD ( 1) C 6 - H 7 1.97804 -0.52519 244(v),235(v),29(v),117(v) 118(v),247(g),236(g),238(v) 16. BD ( 1) C 8 - O 9 1.99593 -1.08582 166(g),118(v),244(v),248(g) 17. BD ( 2) C 8 - O 9 1.97973 -0.38971 245(v) 18. BD ( 1) C 8 - H 10 1.98621 -0.54087 247(v),188(v),117(v) 19. CR ( 1) C 1 1.99916 -10.04762 52(v),140(v),239(v),247(v) 20. CR ( 1) C 2 1.99916 -10.05250 30(v),74(v),242(v),236(v) 21. CR ( 1) C 3 1.99915 -10.04845 52(v),96(v),244(v),235(v) 22. CR ( 1) C 4 1.99908 -10.05092 74(v),117(v),118(v),247(v) 239(v),248(v) 23. CR ( 1) C 5 1.99896 -10.05293 140(v),96(v),242(v),236(v) 170(v) 24. CR ( 1) C 6 1.99906 -10.04473 118(v),30(v),244(v),235(v) 248(v) 25. CR ( 1) C 8 1.99936 -10.14039 117(v),247(v),244(v) 26. CR ( 1) O 9 1.99976 -18.86734 166(v),248(v) 27. LP ( 1) O 9 1.98507 -0.70501 166(v),248(v),252(v) 28. LP ( 2) O 9 1.88077 -0.27648 252(v),248(v),167(v),174(v) 29. RY*( 1) C 1 0.00639 1.24816 30. RY*( 2) C 1 0.00219 1.34430 31. RY*( 3) C 1 0.00075 0.48666 32. RY*( 4) C 1 0.00074 1.75527 33. RY*( 5) C 1 0.00057 1.77787 34. RY*( 6) C 1 0.00033 2.77430 35. RY*( 7) C 1 0.00020 2.11942 36. RY*( 8) C 1 0.00011 1.68773 37. RY*( 9) C 1 0.00008 1.55729 38. RY*( 10) C 1 0.00004 3.21467 39. RY*( 11) C 1 0.00001 1.44341 40. RY*( 12) C 1 0.00002 3.48982 41. RY*( 13) C 1 0.00000 0.38821 42. RY*( 14) C 1 0.00001 2.26708 43. RY*( 15) C 1 0.00000 1.23468 44. RY*( 16) C 1 0.00000 2.20098 45. RY*( 17) C 1 0.00000 19.98033 46. RY*( 18) C 1 0.00000 2.39979 47. RY*( 19) C 1 0.00001 1.48126 48. RY*( 20) C 1 0.00000 2.77319 49. RY*( 21) C 1 0.00001 2.84490 50. RY*( 22) C 1 0.00000 3.24405 51. RY*( 1) C 2 0.00645 1.23729 52. RY*( 2) C 2 0.00215 1.33119 53. RY*( 3) C 2 0.00082 1.70821 54. RY*( 4) C 2 0.00077 0.45537 55. RY*( 5) C 2 0.00072 1.30095 56. RY*( 6) C 2 0.00037 2.94540 57. RY*( 7) C 2 0.00018 2.15297 58. RY*( 8) C 2 0.00012 1.43379 59. RY*( 9) C 2 0.00006 2.68860 60. RY*( 10) C 2 0.00005 2.41184 61. RY*( 11) C 2 0.00001 2.68655 62. RY*( 12) C 2 0.00001 3.02180 63. RY*( 13) C 2 0.00001 1.96006 64. RY*( 14) C 2 0.00000 18.79636 65. RY*( 15) C 2 0.00000 3.23617 66. RY*( 16) C 2 0.00000 1.50146 67. RY*( 17) C 2 0.00000 1.25916 68. RY*( 18) C 2 0.00000 2.93673 69. RY*( 19) C 2 0.00000 0.35697 70. RY*( 20) C 2 0.00000 2.76480 71. RY*( 21) C 2 0.00001 2.06884 72. RY*( 22) C 2 0.00000 3.39488 73. RY*( 1) C 3 0.00659 1.23888 74. RY*( 2) C 3 0.00224 1.30223 75. RY*( 3) C 3 0.00086 0.42988 76. RY*( 4) C 3 0.00071 1.76626 77. RY*( 5) C 3 0.00058 1.76770 78. RY*( 6) C 3 0.00034 3.04888 79. RY*( 7) C 3 0.00020 1.76257 80. RY*( 8) C 3 0.00012 1.73860 81. RY*( 9) C 3 0.00010 1.68366 82. RY*( 10) C 3 0.00004 3.17917 83. RY*( 11) C 3 0.00003 2.33097 84. RY*( 12) C 3 0.00001 2.93640 85. RY*( 13) C 3 0.00001 2.94497 86. RY*( 14) C 3 0.00000 18.87204 87. RY*( 15) C 3 0.00000 1.47227 88. RY*( 16) C 3 0.00000 2.86353 89. RY*( 17) C 3 0.00000 1.24114 90. RY*( 18) C 3 0.00000 0.39894 91. RY*( 19) C 3 0.00001 2.63256 92. RY*( 20) C 3 0.00001 1.72059 93. RY*( 21) C 3 0.00000 2.77712 94. RY*( 22) C 3 0.00000 3.45045 95. RY*( 1) C 4 0.00653 1.30191 96. RY*( 2) C 4 0.00226 0.96510 97. RY*( 3) C 4 0.00095 1.82329 98. RY*( 4) C 4 0.00087 0.43427 99. RY*( 5) C 4 0.00059 2.02163 100. RY*( 6) C 4 0.00044 2.68732 101. RY*( 7) C 4 0.00023 2.43527 102. RY*( 8) C 4 0.00016 1.81856 103. RY*( 9) C 4 0.00010 2.34720 104. RY*( 10) C 4 0.00009 0.97216 105. RY*( 11) C 4 0.00006 1.47247 106. RY*( 12) C 4 0.00004 2.56800 107. RY*( 13) C 4 0.00002 3.35885 108. RY*( 14) C 4 0.00000 2.53597 109. RY*( 15) C 4 0.00000 18.87140 110. RY*( 16) C 4 0.00001 1.82023 111. RY*( 17) C 4 0.00001 2.86638 112. RY*( 18) C 4 0.00000 2.45649 113. RY*( 19) C 4 0.00000 0.35798 114. RY*( 20) C 4 0.00000 2.57898 115. RY*( 21) C 4 0.00000 2.79863 116. RY*( 22) C 4 0.00000 3.66772 117. RY*( 1) C 5 0.00773 1.39007 118. RY*( 2) C 5 0.00392 1.40879 119. RY*( 3) C 5 0.00119 1.36356 120. RY*( 4) C 5 0.00082 0.66509 121. RY*( 5) C 5 0.00075 2.32769 122. RY*( 6) C 5 0.00061 2.62081 123. RY*( 7) C 5 0.00046 2.54604 124. RY*( 8) C 5 0.00023 2.19402 125. RY*( 9) C 5 0.00020 1.83740 126. RY*( 10) C 5 0.00012 3.53849 127. RY*( 11) C 5 0.00009 2.76209 128. RY*( 12) C 5 0.00006 2.18753 129. RY*( 13) C 5 0.00006 1.90898 130. RY*( 14) C 5 0.00003 3.34421 131. RY*( 15) C 5 0.00002 2.49691 132. RY*( 16) C 5 0.00000 1.14782 133. RY*( 17) C 5 0.00000 2.79557 134. RY*( 18) C 5 0.00000 2.13654 135. RY*( 19) C 5 0.00000 19.45268 136. RY*( 20) C 5 0.00000 0.78928 137. RY*( 21) C 5 0.00000 1.00649 138. RY*( 22) C 5 0.00000 3.44438 139. RY*( 1) C 6 0.00653 1.33530 140. RY*( 2) C 6 0.00308 1.01031 141. RY*( 3) C 6 0.00090 1.66635 142. RY*( 4) C 6 0.00084 0.56112 143. RY*( 5) C 6 0.00060 2.11496 144. RY*( 6) C 6 0.00036 2.74090 145. RY*( 7) C 6 0.00029 1.82393 146. RY*( 8) C 6 0.00024 1.15961 147. RY*( 9) C 6 0.00015 2.05338 148. RY*( 10) C 6 0.00008 1.05885 149. RY*( 11) C 6 0.00005 3.91500 150. RY*( 12) C 6 0.00004 1.95318 151. RY*( 13) C 6 0.00002 1.89698 152. RY*( 14) C 6 0.00001 2.24752 153. RY*( 15) C 6 0.00001 3.51691 154. RY*( 16) C 6 0.00000 2.94037 155. RY*( 17) C 6 0.00000 19.50373 156. RY*( 18) C 6 0.00000 1.37786 157. RY*( 19) C 6 0.00000 2.80187 158. RY*( 20) C 6 0.00000 0.84126 159. RY*( 21) C 6 0.00001 2.46262 160. RY*( 22) C 6 0.00000 3.47170 161. RY*( 1) H 7 0.00125 1.33149 162. RY*( 2) H 7 0.00019 1.92511 163. RY*( 3) H 7 0.00018 2.06545 164. RY*( 4) H 7 0.00006 2.58878 165. RY*( 5) H 7 0.00003 2.50862 166. RY*( 1) C 8 0.01200 1.18067 167. RY*( 2) C 8 0.00419 1.82761 168. RY*( 3) C 8 0.00218 1.18962 169. RY*( 4) C 8 0.00114 2.00020 170. RY*( 5) C 8 0.00031 1.69709 171. RY*( 6) C 8 0.00018 3.94180 172. RY*( 7) C 8 0.00012 0.60610 173. RY*( 8) C 8 0.00013 2.46117 174. RY*( 9) C 8 0.00006 0.88643 175. RY*( 10) C 8 0.00002 2.80964 176. RY*( 11) C 8 0.00001 0.58344 177. RY*( 12) C 8 0.00001 3.10469 178. RY*( 13) C 8 0.00001 1.87079 179. RY*( 14) C 8 0.00001 2.88876 180. RY*( 15) C 8 0.00001 8.57982 181. RY*( 16) C 8 0.00000 2.25345 182. RY*( 17) C 8 0.00000 14.43441 183. RY*( 18) C 8 0.00000 2.59016 184. RY*( 19) C 8 0.00000 2.54871 185. RY*( 20) C 8 0.00000 2.70856 186. RY*( 21) C 8 0.00000 2.56463 187. RY*( 22) C 8 0.00000 1.13497 188. RY*( 1) O 9 0.00427 0.91213 189. RY*( 2) O 9 0.00073 1.11493 190. RY*( 3) O 9 0.00067 0.88775 191. RY*( 4) O 9 0.00016 1.43777 192. RY*( 5) O 9 0.00011 1.94622 193. RY*( 6) O 9 0.00006 1.92179 194. RY*( 7) O 9 0.00003 1.37362 195. RY*( 8) O 9 0.00002 1.30592 196. RY*( 9) O 9 0.00003 2.06704 197. RY*( 10) O 9 0.00001 1.37811 198. RY*( 11) O 9 0.00000 1.19255 199. RY*( 12) O 9 0.00000 4.82675 200. RY*( 13) O 9 0.00000 4.49059 201. RY*( 14) O 9 0.00000 6.38649 202. RY*( 15) O 9 0.00000 1.49145 203. RY*( 16) O 9 0.00000 6.50583 204. RY*( 17) O 9 0.00000 49.57226 205. RY*( 18) O 9 0.00000 6.72559 206. RY*( 19) O 9 0.00000 1.64674 207. RY*( 20) O 9 0.00000 6.74882 208. RY*( 21) O 9 0.00000 4.87825 209. RY*( 22) O 9 0.00000 6.74000 210. RY*( 1) H 10 0.00254 0.55003 211. RY*( 2) H 10 0.00014 2.19454 212. RY*( 3) H 10 0.00009 2.23650 213. RY*( 4) H 10 0.00007 1.69623 214. RY*( 5) H 10 0.00004 2.65579 215. RY*( 1) H 11 0.00103 1.38154 216. RY*( 2) H 11 0.00020 1.90718 217. RY*( 3) H 11 0.00018 1.91292 218. RY*( 4) H 11 0.00006 2.63453 219. RY*( 5) H 11 0.00003 2.52023 220. RY*( 1) H 12 0.00060 1.13134 221. RY*( 2) H 12 0.00020 1.90298 222. RY*( 3) H 12 0.00016 2.12403 223. RY*( 4) H 12 0.00005 2.53822 224. RY*( 5) H 12 0.00004 2.64528 225. RY*( 1) H 13 0.00043 1.16990 226. RY*( 2) H 13 0.00019 1.89811 227. RY*( 3) H 13 0.00015 2.12558 228. RY*( 4) H 13 0.00005 2.53672 229. RY*( 5) H 13 0.00003 2.60460 230. RY*( 1) H 14 0.00057 1.14056 231. RY*( 2) H 14 0.00020 1.90429 232. RY*( 3) H 14 0.00016 2.13320 233. RY*( 4) H 14 0.00005 2.58493 234. RY*( 5) H 14 0.00004 2.60247 235. BD*( 1) C 1 - C 2 0.01648 0.54909 236. BD*( 1) C 1 - C 6 0.01460 0.56622 237. BD*( 2) C 1 - C 6 0.27826 0.01853 245(v),240(v),31(g),142(g) 238. BD*( 1) C 1 - H 14 0.01442 0.42033 239. BD*( 1) C 2 - C 3 0.01617 0.55415 240. BD*( 2) C 2 - C 3 0.31430 0.01221 245(v),237(v),75(g),54(g) 90(g),69(g) 241. BD*( 1) C 2 - H 13 0.01364 0.41950 242. BD*( 1) C 3 - C 4 0.01495 0.55531 243. BD*( 1) C 3 - H 12 0.01428 0.41753 244. BD*( 1) C 4 - C 5 0.02224 0.55274 245. BD*( 2) C 4 - C 5 0.36964 0.01266 240(v),237(v),251(v),98(g) 120(g),142(v) 246. BD*( 1) C 4 - H 11 0.01578 0.41512 247. BD*( 1) C 5 - C 6 0.02509 0.55108 248. BD*( 1) C 5 - C 8 0.06016 0.43464 249. BD*( 1) C 6 - H 7 0.01511 0.43177 250. BD*( 1) C 8 - O 9 0.00354 0.60346 251. BD*( 2) C 8 - O 9 0.10740 -0.00074 245(v),172(g) 252. BD*( 1) C 8 - H 10 0.06761 0.34382 ------------------------------- Total Lewis 54.50395 ( 97.3285%) Valence non-Lewis 1.38366 ( 2.4708%) Rydberg non-Lewis 0.11239 ( 0.2007%) ------------------------------- Total unit 1 56.00000 (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)\C7H6O1\ESSELMAN\20-May-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H6O benz adehyde\\0,1\C\C,1,1.395694339\C,2,1.391247073,1,120.338798\C,3,1.3897 50891,2,119.6525167,1,0.,0\C,4,1.396083707,3,120.2515397,2,0.,0\C,1,1. 385718222,2,120.0445229,3,0.,0\H,6,1.082989509,1,121.4002336,2,180.,0\ C,5,1.478796041,6,120.7591949,1,180.,0\O,8,1.209785458,5,124.9765674,6 ,0.,0\H,8,1.110398535,5,114.6038111,6,180.,0\H,4,1.085082791,5,119.486 7326,6,180.,0\H,3,1.083187666,4,120.2032196,5,180.,0\H,2,1.083693081,1 ,119.8229048,6,180.,0\H,1,1.083376771,2,119.89676,3,180.,0\\Version=ES 64L-G16RevC.01\State=1-A'\HF=-345.6780484\RMSD=7.891e-09\Dipole=-0.701 2337,0.,1.2037628\Quadrupole=2.7456435,-1.4675351,-1.2781084,0.,4.5355 313,0.\PG=CS [SG(C7H6O1)]\\@ The archive entry for this job was punched. ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 4 minutes 19.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 21:26:33 2025.