Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385147/Gau-260054.inp" -scrdir="/scratch/webmo-1704971/385147/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 260055. 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 17-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------- C7H8O para cresol Cs conformer 1 -------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 7 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50873 B2 1.39891 B3 1.38668 B4 1.39304 B5 1.39014 B6 1.39283 B7 1.0846 B8 1.08575 B9 1.3715 B10 0.96369 B11 1.08292 B12 1.08508 B13 1.0912 B14 1.09365 B15 1.09365 A1 120.90758 A2 121.7382 A3 119.7178 A4 119.63802 A5 119.85817 A6 118.91108 A7 120.11406 A8 117.5211 A9 109.54278 A10 121.1851 A11 119.40675 A12 111.2444 A13 111.44367 A14 111.44367 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -59.84236 D13 59.84236 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 1.508734 3 6 0 1.200258 0.000000 2.227289 4 6 0 1.220360 0.000000 3.613821 5 6 0 0.020671 0.000000 4.321857 6 6 0 -1.185478 0.000000 3.630710 7 6 0 -1.186562 0.000000 2.237883 8 1 0 -2.136398 0.000000 1.714271 9 1 0 -2.125077 0.000000 4.174772 10 8 0 0.093103 0.000000 5.691445 11 1 0 -0.796776 0.000000 6.061321 12 1 0 2.154825 0.000000 4.161070 13 1 0 2.142924 0.000000 1.689914 14 1 0 -1.017043 0.000000 -0.395392 15 1 0 0.511398 0.880165 -0.399825 16 1 0 0.511398 -0.880165 -0.399825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508734 0.000000 3 C 2.530105 1.398907 0.000000 4 C 3.814312 2.433242 1.386677 0.000000 5 C 4.321907 2.813200 2.403881 1.393043 0.000000 6 C 3.819347 2.430667 2.767910 2.405897 1.390137 7 C 2.532993 1.392691 2.386844 2.772450 2.408394 8 H 2.739146 2.146263 3.375864 3.856957 3.384148 9 H 4.684514 3.409356 3.853640 3.392140 2.150783 10 O 5.692206 4.183747 3.636780 2.363732 1.371501 11 H 6.113466 4.621786 4.322956 3.171608 1.921966 12 H 4.685912 3.417332 2.156550 1.082916 2.140202 13 H 2.729090 2.150570 1.085077 2.133669 3.380989 14 H 1.091197 2.158720 3.434367 4.591269 4.830041 15 H 1.093653 2.163056 2.854986 4.169732 4.828021 16 H 1.093653 2.163056 2.854986 4.169732 4.828021 6 7 8 9 10 6 C 0.000000 7 C 1.392827 0.000000 8 H 2.139390 1.084601 0.000000 9 H 1.085748 2.152289 2.460527 0.000000 10 O 2.425159 3.683019 4.559450 2.687121 0.000000 11 H 2.461495 3.843255 4.548784 2.307260 0.963688 12 H 3.382145 3.855323 4.939780 4.279924 2.567633 13 H 3.852915 3.374278 4.279392 4.938659 4.496000 14 H 4.029624 2.638726 2.388228 4.702567 6.187245 15 H 4.460862 3.258107 3.500702 5.352814 6.168729 16 H 4.460862 3.258107 3.500702 5.352814 6.168729 11 12 13 14 15 11 H 0.000000 12 H 3.510399 0.000000 13 H 5.267925 2.471185 0.000000 14 H 6.460469 5.551765 3.786012 0.000000 15 H 6.650745 4.927201 2.793488 1.763757 0.000000 16 H 6.650745 4.927201 2.793488 1.763757 1.760330 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532870 1.383033 0.000000 2 6 0 1.206934 0.663192 0.000000 3 6 0 1.148101 -0.734477 0.000000 4 6 0 -0.060848 -1.413680 0.000000 5 6 0 -1.255490 -0.697161 0.000000 6 6 0 -1.223555 0.692609 0.000000 7 6 0 -0.000000 1.358102 0.000000 8 1 0 0.006990 2.442680 0.000000 9 1 0 -2.149996 1.258786 0.000000 10 8 0 -2.424580 -1.414269 0.000000 11 1 0 -3.174218 -0.808681 0.000000 12 1 0 -0.095945 -2.496027 0.000000 13 1 0 2.070129 -1.306540 0.000000 14 1 0 2.395109 2.465499 0.000000 15 1 0 3.128248 1.124359 0.880165 16 1 0 3.128248 1.124359 -0.880165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5378541 1.4576654 1.1622173 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 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 **** 10 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 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6202920094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.64D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 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") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -346.894738589 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15728 -10.23463 -10.17739 -10.17540 -10.17482 Alpha occ. eigenvalues -- -10.17355 -10.17025 -10.16697 -1.06592 -0.86025 Alpha occ. eigenvalues -- -0.77133 -0.75347 -0.68696 -0.62763 -0.59550 Alpha occ. eigenvalues -- -0.55097 -0.49177 -0.47081 -0.44154 -0.42736 Alpha occ. eigenvalues -- -0.42552 -0.40861 -0.40740 -0.37870 -0.36120 Alpha occ. eigenvalues -- -0.34325 -0.33324 -0.25972 -0.22482 Alpha virt. eigenvalues -- -0.01892 -0.00398 -0.00189 0.00764 0.02351 Alpha virt. eigenvalues -- 0.02860 0.04770 0.05202 0.05941 0.06426 Alpha virt. eigenvalues -- 0.07363 0.07812 0.08713 0.09264 0.11464 Alpha virt. eigenvalues -- 0.11703 0.12101 0.12634 0.13992 0.14339 Alpha virt. eigenvalues -- 0.15381 0.15420 0.16062 0.16914 0.17595 Alpha virt. eigenvalues -- 0.18024 0.18521 0.20018 0.20494 0.20917 Alpha virt. eigenvalues -- 0.21128 0.21493 0.22436 0.22834 0.24138 Alpha virt. eigenvalues -- 0.24679 0.25066 0.25546 0.26188 0.26520 Alpha virt. eigenvalues -- 0.26827 0.29951 0.30246 0.31847 0.33506 Alpha virt. eigenvalues -- 0.35528 0.36204 0.37041 0.38424 0.41130 Alpha virt. eigenvalues -- 0.45807 0.46614 0.49593 0.50185 0.50744 Alpha virt. eigenvalues -- 0.52300 0.52903 0.53520 0.53998 0.54728 Alpha virt. eigenvalues -- 0.55957 0.56398 0.57414 0.58608 0.60275 Alpha virt. eigenvalues -- 0.60303 0.61764 0.63172 0.63486 0.64359 Alpha virt. eigenvalues -- 0.65946 0.67600 0.68230 0.68735 0.70670 Alpha virt. eigenvalues -- 0.71956 0.74543 0.74740 0.76794 0.76947 Alpha virt. eigenvalues -- 0.78068 0.79448 0.81855 0.81930 0.83703 Alpha virt. eigenvalues -- 0.85541 0.86689 0.87535 0.87956 0.88527 Alpha virt. eigenvalues -- 0.94903 0.99013 1.01019 1.01035 1.05508 Alpha virt. eigenvalues -- 1.05982 1.06517 1.07514 1.11454 1.13517 Alpha virt. eigenvalues -- 1.15659 1.19482 1.20299 1.22039 1.22883 Alpha virt. eigenvalues -- 1.24470 1.25836 1.29187 1.31330 1.32484 Alpha virt. eigenvalues -- 1.34265 1.34365 1.36441 1.37481 1.39201 Alpha virt. eigenvalues -- 1.41914 1.46635 1.50571 1.51447 1.55759 Alpha virt. eigenvalues -- 1.60160 1.61784 1.62119 1.62975 1.68075 Alpha virt. eigenvalues -- 1.70268 1.73470 1.77799 1.77959 1.78821 Alpha virt. eigenvalues -- 1.82636 1.89478 1.92740 1.93427 1.99162 Alpha virt. eigenvalues -- 1.99202 2.01718 2.10305 2.17426 2.17571 Alpha virt. eigenvalues -- 2.20184 2.25835 2.29264 2.33924 2.35193 Alpha virt. eigenvalues -- 2.35842 2.37527 2.40531 2.50291 2.57712 Alpha virt. eigenvalues -- 2.58781 2.63870 2.64277 2.65074 2.68660 Alpha virt. eigenvalues -- 2.73566 2.73981 2.75865 2.76890 2.77265 Alpha virt. eigenvalues -- 2.84866 2.85553 2.87128 2.87935 2.89949 Alpha virt. eigenvalues -- 2.95265 3.03234 3.05431 3.05870 3.08093 Alpha virt. eigenvalues -- 3.11146 3.13751 3.13969 3.16888 3.22205 Alpha virt. eigenvalues -- 3.24134 3.28260 3.30134 3.32581 3.35618 Alpha virt. eigenvalues -- 3.36085 3.36853 3.38087 3.41984 3.44127 Alpha virt. eigenvalues -- 3.44770 3.47744 3.48538 3.54325 3.56275 Alpha virt. eigenvalues -- 3.58210 3.58285 3.59681 3.62265 3.64404 Alpha virt. eigenvalues -- 3.64801 3.67678 3.72095 3.73008 3.78384 Alpha virt. eigenvalues -- 3.79060 3.82060 3.83808 3.86587 3.94288 Alpha virt. eigenvalues -- 3.96410 3.97822 4.04551 4.07006 4.10329 Alpha virt. eigenvalues -- 4.18342 4.21645 4.34719 4.46586 4.54089 Alpha virt. eigenvalues -- 4.67889 4.82279 4.85241 5.00523 5.28431 Alpha virt. eigenvalues -- 5.55979 5.96488 6.83691 6.94670 7.02862 Alpha virt. eigenvalues -- 7.28674 7.33947 23.64402 23.94087 24.02083 Alpha virt. eigenvalues -- 24.06130 24.11494 24.14057 24.22643 49.98942 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15728 -10.23463 -10.17739 -10.17540 -10.17482 1 1 C 1S 0.00000 0.00000 0.00731 -0.00128 -0.00116 2 2S -0.00001 -0.00000 0.00587 -0.00097 -0.00089 3 2PX 0.00002 -0.00001 -0.00022 -0.00007 0.00000 4 2PY 0.00001 0.00001 -0.00012 0.00013 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.00004 0.00152 -0.00081 -0.00077 7 3PX -0.00014 -0.00002 -0.00066 0.00060 0.00048 8 3PY -0.00006 -0.00007 -0.00036 -0.00042 0.00042 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00142 0.00217 0.00686 0.00344 0.00246 11 4PX -0.00061 -0.00086 -0.00167 -0.00261 -0.00063 12 4PY -0.00040 -0.00020 -0.00051 -0.00091 -0.00108 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00708 0.02845 0.01938 0.04118 -0.00919 15 5PX -0.00135 -0.00508 -0.00226 -0.00783 0.00207 16 5PY -0.00065 -0.00276 -0.00065 -0.00380 0.00145 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00001 -0.00000 -0.00005 0.00015 0.00005 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 0.00000 -0.00002 0.00005 -0.00012 -0.00003 22 6D-2 -0.00001 -0.00003 0.00010 -0.00003 -0.00008 23 7D 0 0.00001 0.00012 0.00029 -0.00100 -0.00067 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 0.00014 0.00014 -0.00034 -0.00105 -0.00133 27 7D-2 0.00011 0.00002 -0.00057 0.00076 0.00019 28 2 C 1S -0.00000 -0.00016 0.55703 -0.05038 -0.04810 29 2S 0.00000 0.00003 0.45829 -0.04134 -0.03955 30 2PX 0.00003 -0.00010 0.00032 -0.00056 -0.00040 31 2PY 0.00000 -0.00006 0.00021 0.00038 0.00032 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00016 -0.00159 0.02355 -0.00186 -0.00112 34 3PX -0.00010 0.00107 -0.00224 0.00233 0.00084 35 3PY -0.00003 0.00055 -0.00142 -0.00161 -0.00107 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00187 -0.00808 -0.01104 -0.00433 0.00581 38 4PX -0.00242 -0.00006 0.00059 -0.00157 -0.00888 39 4PY -0.00068 -0.00098 -0.00244 -0.00105 0.00106 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.01325 0.03075 0.06329 -0.01770 0.03178 42 5PX -0.00369 -0.02676 -0.02833 -0.02190 0.00144 43 5PY -0.00683 -0.00998 -0.02433 -0.01785 -0.00725 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00000 0.00004 -0.00104 0.00018 -0.00002 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 0.00002 0.00004 0.00001 -0.00002 -0.00010 49 6D-2 0.00005 0.00008 0.00001 0.00000 -0.00011 50 7D 0 -0.00008 0.00049 0.00139 0.00069 0.00144 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 -0.00006 0.00009 -0.00269 -0.00330 0.00070 54 7D-2 -0.00045 0.00005 -0.00370 0.00288 0.00473 55 3 C 1S -0.00000 -0.00006 0.03942 -0.01256 -0.00751 56 2S 0.00002 0.00004 0.03251 -0.01015 -0.00625 57 2PX -0.00008 -0.00022 0.00016 -0.00014 -0.00002 58 2PY 0.00000 -0.00002 0.00077 0.00006 0.00006 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00011 -0.00109 0.00185 -0.00294 0.00015 61 3PX 0.00037 0.00180 -0.00071 0.00147 -0.00019 62 3PY -0.00006 0.00008 -0.00297 -0.00091 -0.00069 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00793 -0.00094 -0.00089 0.00121 0.00672 65 4PX 0.00299 0.00307 -0.00424 0.00059 0.00209 66 4PY 0.00101 0.00144 -0.00294 0.00012 -0.00114 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00880 -0.04047 -0.08423 -0.01555 -0.04654 69 5PX -0.00150 0.00855 0.01224 0.00135 0.00650 70 5PY -0.00793 -0.00168 -0.00440 -0.00409 -0.00663 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00016 -0.00002 0.00015 0.00010 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 -0.00001 0.00000 0.00005 0.00006 0.00003 76 6D-2 0.00001 -0.00012 0.00005 -0.00011 -0.00004 77 7D 0 0.00019 -0.00099 0.00062 -0.00067 -0.00123 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 -0.00028 -0.00230 0.00609 0.00108 0.00020 81 7D-2 -0.00031 -0.00029 -0.00293 0.00043 0.00318 82 4 C 1S -0.00002 0.00243 0.00102 -0.00239 -0.00140 83 2S 0.00008 0.00208 0.00093 -0.00180 -0.00107 84 2PX -0.00010 -0.00072 0.00015 -0.00012 0.00009 85 2PY -0.00003 0.00030 0.00026 0.00022 -0.00006 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00100 0.00054 -0.00075 -0.00232 -0.00077 88 3PX 0.00094 0.00283 -0.00096 0.00097 -0.00083 89 3PY -0.00010 -0.00097 -0.00179 -0.00200 0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00791 0.00253 0.00075 -0.00115 -0.00622 92 4PX 0.00397 0.00417 -0.00291 0.00045 0.00008 93 4PY 0.00698 0.00297 -0.00250 -0.00344 0.00215 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.02826 0.01852 0.03921 -0.00710 0.03738 96 5PX -0.01178 0.00516 0.00689 -0.00101 -0.00046 97 5PY 0.00519 0.00407 0.00451 -0.00079 0.00792 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00006 0.00005 0.00016 0.00015 -0.00010 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 -0.00001 -0.00001 -0.00014 -0.00017 0.00005 103 6D-2 0.00005 0.00009 -0.00007 0.00004 0.00000 104 7D 0 -0.00029 0.00074 -0.00081 -0.00080 0.00120 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 -0.00083 -0.00312 0.00243 0.00122 -0.00244 108 7D-2 -0.00008 0.00394 -0.00241 0.00225 -0.00147 109 5 C 1S 0.00003 0.56297 0.00010 -0.00208 0.00184 110 2S -0.00013 0.46309 0.00025 -0.00162 0.00151 111 2PX -0.00009 -0.00104 0.00012 -0.00003 0.00008 112 2PY -0.00002 -0.00059 0.00008 0.00073 -0.00036 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00064 0.02247 -0.00205 0.00026 -0.00100 115 3PX -0.00087 0.00179 -0.00115 0.00022 -0.00063 116 3PY -0.00074 0.00106 -0.00069 -0.00293 0.00066 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00118 -0.00460 -0.00566 0.00030 -0.00195 119 4PX -0.01361 -0.00372 -0.00013 0.00389 -0.00417 120 4PY -0.01060 -0.00187 0.00045 0.00115 -0.00641 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.04152 -0.01334 -0.01283 -0.02006 -0.01607 123 5PX -0.01075 -0.00299 -0.00627 -0.00019 -0.00499 124 5PY 0.00604 -0.00527 -0.00240 -0.00758 0.00099 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00004 -0.00112 0.00005 0.00007 0.00013 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 0.00007 0.00003 0.00003 -0.00003 0.00003 130 6D-2 0.00024 0.00010 0.00005 -0.00000 0.00009 131 7D 0 -0.00092 0.00032 0.00022 0.00075 -0.00173 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 0.00035 -0.00127 0.00110 0.00572 -0.00307 135 7D-2 -0.00161 -0.00189 0.00150 -0.00155 -0.00212 136 6 C 1S -0.00001 0.00268 0.00703 0.42589 -0.36793 137 2S 0.00004 0.00229 0.00588 0.35041 -0.30265 138 2PX -0.00007 -0.00013 0.00033 0.00016 0.00059 139 2PY 0.00002 -0.00077 0.00002 0.00033 0.00025 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00039 0.00057 -0.00042 0.01831 -0.01475 142 3PX 0.00038 0.00065 -0.00210 -0.00002 -0.00221 143 3PY -0.00006 0.00294 -0.00007 -0.00213 -0.00026 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.01119 0.00204 0.00184 -0.00559 0.01054 146 4PX 0.00808 0.00486 -0.00262 -0.00207 0.00546 147 4PY -0.00387 0.00230 -0.00006 0.00074 -0.00902 148 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-0.00260 260 2S -0.00009 0.00034 -0.00065 -0.00500 -0.01033 261 3S -0.00020 0.00015 -0.00260 -0.01033 -0.01009 262 4PX 0.00001 0.00001 0.00000 0.00000 0.00000 263 4PY 0.00003 0.00001 -0.00000 -0.00000 -0.00000 264 4PZ 0.00000 0.00000 0.00005 0.00042 -0.00007 256 257 258 259 260 256 4PX 0.00066 257 4PY 0.00000 0.00033 258 4PZ 0.00000 0.00000 0.00102 259 16 H 1S 0.00000 -0.00000 0.00005 0.08279 260 2S 0.00000 -0.00000 0.00042 0.08351 0.17028 261 3S 0.00000 -0.00000 -0.00007 0.01467 0.04721 262 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 263 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 264 4PZ 0.00000 -0.00000 0.00008 0.00000 0.00000 261 262 263 264 261 3S 0.03000 262 4PX 0.00000 0.00066 263 4PY 0.00000 0.00000 0.00033 264 4PZ 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: 1 1 1 C 1S 1.10316 2 2S 0.88520 3 2PX 0.21563 4 2PY 0.22208 5 2PZ 0.22328 6 3S 0.74556 7 3PX 0.49497 8 3PY 0.48945 9 3PZ 0.49362 10 4S 0.45065 11 4PX 0.28048 12 4PY 0.30422 13 4PZ 0.32102 14 5S 0.22100 15 5PX -0.00306 16 5PY 0.01111 17 5PZ 0.01964 18 6D 0 0.00250 19 6D+1 0.00383 20 6D-1 0.00069 21 6D+2 0.00320 22 6D-2 0.00212 23 7D 0 0.00449 24 7D+1 0.01888 25 7D-1 0.00423 26 7D+2 0.01056 27 7D-2 0.00726 28 2 C 1S 1.10328 29 2S 0.88518 30 2PX 0.23069 31 2PY 0.23885 32 2PZ 0.17784 33 3S 0.77217 34 3PX 0.52843 35 3PY 0.52984 36 3PZ 0.43513 37 4S 0.32349 38 4PX 0.12510 39 4PY 0.10814 40 4PZ 0.30152 41 5S -0.48240 42 5PX -0.06335 43 5PY -0.06819 44 5PZ -0.01373 45 6D 0 0.00165 46 6D+1 0.00169 47 6D-1 0.00165 48 6D+2 0.00638 49 6D-2 0.00576 50 7D 0 0.00528 51 7D+1 0.02818 52 7D-1 0.02439 53 7D+2 0.03458 54 7D-2 0.03311 55 3 C 1S 1.10328 56 2S 0.88510 57 2PX 0.23773 58 2PY 0.24144 59 2PZ 0.17328 60 3S 0.77931 61 3PX 0.51481 62 3PY 0.52792 63 3PZ 0.42244 64 4S 0.39537 65 4PX 0.18747 66 4PY 0.18217 67 4PZ 0.34989 68 5S 0.24645 69 5PX -0.02826 70 5PY -0.02958 71 5PZ 0.03697 72 6D 0 0.00168 73 6D+1 0.00114 74 6D-1 0.00165 75 6D+2 0.00536 76 6D-2 0.00554 77 7D 0 0.00378 78 7D+1 0.01151 79 7D-1 0.02280 80 7D+2 0.01731 81 7D-2 0.02591 82 4 C 1S 1.10321 83 2S 0.88517 84 2PX 0.24192 85 2PY 0.23570 86 2PZ 0.18162 87 3S 0.77324 88 3PX 0.52716 89 3PY 0.50909 90 3PZ 0.44049 91 4S 0.39442 92 4PX 0.18072 93 4PY 0.22384 94 4PZ 0.35818 95 5S -0.21898 96 5PX -0.09563 97 5PY -0.02602 98 5PZ 0.01577 99 6D 0 0.00173 100 6D+1 0.00182 101 6D-1 0.00076 102 6D+2 0.00497 103 6D-2 0.00563 104 7D 0 0.00256 105 7D+1 0.02669 106 7D-1 0.00525 107 7D+2 0.02045 108 7D-2 0.01087 109 5 C 1S 1.10340 110 2S 0.88509 111 2PX 0.21105 112 2PY 0.24351 113 2PZ 0.18135 114 3S 0.77934 115 3PX 0.46849 116 3PY 0.52963 117 3PZ 0.44294 118 4S 0.27919 119 4PX -0.04686 120 4PY 0.00972 121 4PZ 0.28857 122 5S 0.23795 123 5PX 0.01811 124 5PY 0.04717 125 5PZ 0.01675 126 6D 0 0.00238 127 6D+1 0.00394 128 6D-1 0.00285 129 6D+2 0.00823 130 6D-2 0.00922 131 7D 0 0.00495 132 7D+1 0.04121 133 7D-1 0.03245 134 7D+2 0.05894 135 7D-2 0.04807 136 6 C 1S 1.10320 137 2S 0.88516 138 2PX 0.23612 139 2PY 0.23675 140 2PZ 0.18708 141 3S 0.76922 142 3PX 0.51130 143 3PY 0.51265 144 3PZ 0.45013 145 4S 0.39093 146 4PX 0.24890 147 4PY 0.17398 148 4PZ 0.37329 149 5S -0.13727 150 5PX -0.00855 151 5PY -0.03495 152 5PZ 0.03110 153 6D 0 0.00171 154 6D+1 0.00104 155 6D-1 0.00156 156 6D+2 0.00579 157 6D-2 0.00476 158 7D 0 0.00362 159 7D+1 0.01009 160 7D-1 0.02098 161 7D+2 0.01541 162 7D-2 0.01835 163 7 C 1S 1.10328 164 2S 0.88512 165 2PX 0.24349 166 2PY 0.23453 167 2PZ 0.17401 168 3S 0.78064 169 3PX 0.53519 170 3PY 0.50650 171 3PZ 0.42322 172 4S 0.38517 173 4PX 0.16597 174 4PY 0.21761 175 4PZ 0.35347 176 5S 0.35194 177 5PX 0.10102 178 5PY 0.06738 179 5PZ 0.02839 180 6D 0 0.00168 181 6D+1 0.00220 182 6D-1 0.00068 183 6D+2 0.00547 184 6D-2 0.00542 185 7D 0 0.00409 186 7D+1 0.03096 187 7D-1 0.00415 188 7D+2 0.03264 189 7D-2 0.01146 190 8 H 1S 0.28091 191 2S 0.52562 192 3S 0.08868 193 4PX 0.00345 194 4PY 0.01770 195 4PZ 0.00622 196 9 H 1S 0.27953 197 2S 0.53077 198 3S 0.09464 199 4PX 0.01350 200 4PY 0.00752 201 4PZ 0.00683 202 10 O 1S 1.08387 203 2S 0.90902 204 2PX 0.26665 205 2PY 0.33159 206 2PZ 0.38196 207 3S 0.99490 208 3PX 0.59293 209 3PY 0.69002 210 3PZ 0.77261 211 4S 0.85957 212 4PX 0.37375 213 4PY 0.48800 214 4PZ 0.62913 215 5S -0.00351 216 5PX -0.01464 217 5PY 0.01227 218 5PZ 0.04518 219 6D 0 0.00044 220 6D+1 0.00011 221 6D-1 0.00021 222 6D+2 0.00022 223 6D-2 0.00148 224 7D 0 0.00309 225 7D+1 0.00393 226 7D-1 0.00373 227 7D+2 0.00352 228 7D-2 0.01266 229 11 H 1S 0.26983 230 2S 0.35882 231 3S 0.04204 232 4PX 0.02407 233 4PY 0.01828 234 4PZ 0.01950 235 12 H 1S 0.27900 236 2S 0.52134 237 3S 0.07970 238 4PX 0.00331 239 4PY 0.01801 240 4PZ 0.00644 241 13 H 1S 0.28076 242 2S 0.52596 243 3S 0.08465 244 4PX 0.01361 245 4PY 0.00755 246 4PZ 0.00611 247 14 H 1S 0.28030 248 2S 0.49885 249 3S 0.08288 250 4PX 0.00459 251 4PY 0.01529 252 4PZ 0.00519 253 15 H 1S 0.27843 254 2S 0.49777 255 3S 0.06771 256 4PX 0.00781 257 4PY 0.00524 258 4PZ 0.01141 259 16 H 1S 0.27843 260 2S 0.49777 261 3S 0.06771 262 4PX 0.00781 263 4PY 0.00524 264 4PZ 0.01141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397939 0.001053 -0.063556 -0.060199 -0.038683 -0.036120 2 C 0.001053 5.029976 0.244066 0.306350 -0.369028 0.266562 3 C -0.063556 0.244066 5.703832 -0.009782 0.288082 -0.460251 4 C -0.060199 0.306350 -0.009782 6.126019 -0.083890 0.060561 5 C -0.038683 -0.369028 0.288082 -0.083890 5.264442 0.174696 6 C -0.036120 0.266562 -0.460251 0.060561 0.174696 5.897703 7 C 0.080209 -0.027803 0.349104 -0.680617 0.436614 -0.223551 8 H -0.001354 -0.080804 0.014157 -0.010171 0.026702 -0.011399 9 H 0.003776 0.038763 -0.007947 -0.010453 -0.145483 0.468959 10 O 0.000262 0.001671 0.002252 -0.292787 0.412556 -0.094722 11 H 0.000556 0.007904 -0.000295 0.079920 -0.005814 -0.065552 12 H 0.001128 0.029909 -0.080036 0.456035 -0.074917 0.029860 13 H 0.002756 -0.057007 0.394356 -0.068774 0.023744 -0.011847 14 H 0.440123 -0.083494 0.014361 0.005368 -0.000884 0.021861 15 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 16 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 7 8 9 10 11 12 1 C 0.080209 -0.001354 0.003776 0.000262 0.000556 0.001128 2 C -0.027803 -0.080804 0.038763 0.001671 0.007904 0.029909 3 C 0.349104 0.014157 -0.007947 0.002252 -0.000295 -0.080036 4 C -0.680617 -0.010171 -0.010453 -0.292787 0.079920 0.456035 5 C 0.436614 0.026702 -0.145483 0.412556 -0.005814 -0.074917 6 C -0.223551 -0.011399 0.468959 -0.094722 -0.065552 0.029860 7 C 6.314722 0.389238 -0.015644 0.037995 -0.020511 -0.019497 8 H 0.389238 0.598160 -0.006730 -0.000477 -0.000106 0.000106 9 H -0.015644 -0.006730 0.605712 -0.009226 0.011368 -0.000392 10 O 0.037995 -0.000477 -0.009226 8.137665 0.246427 0.001728 11 H -0.020511 -0.000106 0.011368 0.246427 0.479070 -0.000483 12 H -0.019497 0.000106 -0.000392 0.001728 -0.000483 0.570951 13 H 0.045563 -0.000479 0.000109 -0.000620 0.000053 -0.006578 14 H -0.029857 0.005609 -0.000071 -0.000004 0.000001 0.000020 15 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 16 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 13 14 15 16 1 C 0.002756 0.440123 0.403935 0.403935 2 C -0.057007 -0.083494 -0.016731 -0.016731 3 C 0.394356 0.014361 -0.032942 -0.032942 4 C -0.068774 0.005368 -0.003492 -0.003492 5 C 0.023744 -0.000884 -0.000258 -0.000258 6 C -0.011847 0.021861 -0.002210 -0.002210 7 C 0.045563 -0.029857 0.009856 0.009856 8 H -0.000479 0.005609 0.000063 0.000063 9 H 0.000109 -0.000071 0.000021 0.000021 10 O -0.000620 -0.000004 -0.000010 -0.000010 11 H 0.000053 0.000001 0.000000 0.000000 12 H -0.006578 0.000020 -0.000012 -0.000012 13 H 0.594413 -0.000080 0.001514 0.001514 14 H -0.000080 0.565789 -0.025824 -0.025824 15 H 0.001514 -0.025824 0.575859 -0.041396 16 H 0.001514 -0.025824 -0.041396 0.575859 Mulliken charges: 1 1 C -0.535760 2 C 0.725345 3 C -0.322460 4 C 0.189402 5 C 0.092379 6 C -0.012339 7 C -0.655676 8 H 0.077421 9 H 0.067216 10 O -0.442698 11 H 0.267463 12 H 0.092191 13 H 0.081363 14 H 0.112906 15 H 0.131625 16 H 0.131625 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159605 2 C 0.725345 3 C -0.241098 4 C 0.281593 5 C 0.092379 6 C 0.054877 7 C -0.578255 10 O -0.175236 Electronic spatial extent (au): = 1008.5466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2400 Y= 1.3262 Z= 0.0000 Tot= 1.3478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9892 YY= -47.6157 ZZ= -51.6092 XY= -3.5562 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4155 YY= -1.2110 ZZ= -5.2045 XY= -3.5562 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.7939 YYY= 0.8750 ZZZ= -0.0000 XYY= 5.8461 XXY= 5.1756 XXZ= 0.0000 XZZ= -1.7362 YZZ= -1.6048 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.6173 YYYY= -450.3897 ZZZZ= -66.3656 XXXY= -150.1340 XXXZ= 0.0000 YYYX= -153.6554 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -233.5123 XXZZ= -149.8961 YYZZ= -97.0623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.0984 N-N= 3.426202920094D+02 E-N=-1.492960114622D+03 KE= 3.454432696857D+02 Symmetry A' KE= 3.323850631374D+02 Symmetry A" KE= 1.305820654835D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.157285 29.127778 2 O -10.234630 15.956029 3 O -10.177386 15.952785 4 O -10.175397 15.949613 5 O -10.174824 15.954629 6 O -10.173547 15.952140 7 O -10.170250 15.951910 8 O -10.166973 15.953898 9 O -1.065923 2.585226 10 O -0.860248 1.534362 11 O -0.771332 1.599039 12 O -0.753467 1.604034 13 O -0.686961 1.603075 14 O -0.627631 1.497276 15 O -0.595499 1.634554 16 O -0.550970 1.501958 17 O -0.491769 1.432917 18 O -0.470814 1.413293 19 O -0.441542 1.398898 20 O -0.427364 1.234656 21 O -0.425522 1.037621 22 O -0.408613 1.440461 23 O -0.407395 1.662787 24 O -0.378703 1.563266 25 O -0.361200 1.598830 26 O -0.343248 1.529578 27 O -0.333236 1.426667 28 O -0.259718 1.115664 29 O -0.224825 1.508691 30 V -0.018925 1.202159 31 V -0.003981 0.445069 32 V -0.001890 1.311111 33 V 0.007644 0.351463 34 V 0.023508 0.273970 35 V 0.028598 0.371118 36 V 0.047697 0.271556 37 V 0.052020 0.394663 38 V 0.059405 0.278021 39 V 0.064257 0.321930 40 V 0.073626 0.348095 41 V 0.078118 0.257861 42 V 0.087127 0.278151 43 V 0.092635 0.363637 44 V 0.114642 0.485490 45 V 0.117031 0.346086 46 V 0.121006 0.380686 47 V 0.126341 0.588851 48 V 0.139920 0.565198 49 V 0.143388 0.341580 50 V 0.153805 0.887872 51 V 0.154203 0.493558 52 V 0.160620 0.678686 53 V 0.169144 0.409113 54 V 0.175949 0.489268 55 V 0.180242 0.631692 56 V 0.185211 0.810986 57 V 0.200184 0.853489 58 V 0.204940 0.403733 59 V 0.209174 0.690209 60 V 0.211281 0.992579 61 V 0.214929 0.697689 62 V 0.224360 0.668395 63 V 0.228335 0.772372 64 V 0.241375 0.621597 65 V 0.246794 0.845527 66 V 0.250657 0.813092 67 V 0.255462 0.500851 68 V 0.261879 0.716796 69 V 0.265197 1.321850 70 V 0.268266 1.058385 71 V 0.299507 0.861054 72 V 0.302456 1.027434 73 V 0.318466 1.214850 74 V 0.335059 1.235443 75 V 0.355283 1.591216 76 V 0.362041 1.564331 77 V 0.370414 0.946129 78 V 0.384243 1.104002 79 V 0.411296 0.847290 80 V 0.458074 1.402084 81 V 0.466145 1.324093 82 V 0.495927 1.670247 83 V 0.501851 1.045499 84 V 0.507441 1.362775 85 V 0.522995 1.365427 86 V 0.529030 1.297519 87 V 0.535197 1.311630 88 V 0.539980 1.702938 89 V 0.547278 1.495853 90 V 0.559566 1.565268 91 V 0.563979 1.476476 92 V 0.574145 1.660593 93 V 0.586083 1.549397 94 V 0.602751 1.494168 95 V 0.603028 1.851414 96 V 0.617643 1.619816 97 V 0.631721 1.727755 98 V 0.634865 1.417468 99 V 0.643595 1.376120 100 V 0.659456 1.739625 101 V 0.675995 2.231205 102 V 0.682300 1.572401 103 V 0.687350 1.571113 104 V 0.706703 2.369308 105 V 0.719561 1.642382 106 V 0.745428 1.424220 107 V 0.747399 1.782684 108 V 0.767945 2.232305 109 V 0.769473 1.405898 110 V 0.780678 2.252239 111 V 0.794476 1.813764 112 V 0.818552 1.519657 113 V 0.819303 1.975522 114 V 0.837026 1.905560 115 V 0.855414 1.854301 116 V 0.866886 1.615382 117 V 0.875352 1.666420 118 V 0.879565 1.881213 119 V 0.885271 1.788100 120 V 0.949027 1.785873 121 V 0.990129 1.669951 122 V 1.010187 1.583467 123 V 1.010353 1.808254 124 V 1.055077 1.965010 125 V 1.059823 1.871671 126 V 1.065167 1.908076 127 V 1.075140 1.962275 128 V 1.114539 1.938747 129 V 1.135169 1.838081 130 V 1.156591 2.238384 131 V 1.194822 2.026981 132 V 1.202992 1.963341 133 V 1.220388 2.144752 134 V 1.228828 1.927222 135 V 1.244696 1.922700 136 V 1.258359 2.412396 137 V 1.291872 2.371819 138 V 1.313296 2.795297 139 V 1.324841 2.584108 140 V 1.342650 2.161257 141 V 1.343649 2.604039 142 V 1.364412 2.102370 143 V 1.374809 2.324860 144 V 1.392012 2.370375 145 V 1.419143 2.578000 146 V 1.466353 2.104870 147 V 1.505713 2.676283 148 V 1.514475 2.647857 149 V 1.557590 2.739577 150 V 1.601595 2.500228 151 V 1.617845 3.181205 152 V 1.621185 2.182964 153 V 1.629749 2.960716 154 V 1.680750 2.423257 155 V 1.702680 3.218885 156 V 1.734697 3.004378 157 V 1.777993 3.022755 158 V 1.779594 2.563360 159 V 1.788213 2.628530 160 V 1.826356 3.004507 161 V 1.894777 3.280437 162 V 1.927397 3.012848 163 V 1.934266 2.875295 164 V 1.991616 2.927574 165 V 1.992021 2.712271 166 V 2.017177 3.143130 167 V 2.103046 2.977103 168 V 2.174256 3.154701 169 V 2.175711 3.240348 170 V 2.201841 3.738554 171 V 2.258350 4.018373 172 V 2.292640 3.971649 173 V 2.339235 4.499038 174 V 2.351928 3.262197 175 V 2.358423 4.218324 176 V 2.375274 4.175998 177 V 2.405313 3.517792 178 V 2.502914 3.723301 179 V 2.577117 3.969978 180 V 2.587814 3.848141 181 V 2.638696 4.610596 182 V 2.642772 3.873125 183 V 2.650739 5.623961 184 V 2.686605 3.893381 185 V 2.735663 4.095439 186 V 2.739809 4.131483 187 V 2.758650 4.187476 188 V 2.768898 4.124551 189 V 2.772652 4.364771 190 V 2.848659 6.231678 191 V 2.855528 6.094478 192 V 2.871285 6.263136 193 V 2.879348 4.647249 194 V 2.899495 6.129924 195 V 2.952646 5.110540 196 V 3.032339 5.580679 197 V 3.054314 5.060597 198 V 3.058701 4.965480 199 V 3.080931 5.472132 200 V 3.111458 5.834260 201 V 3.137510 5.394962 202 V 3.139695 5.081529 203 V 3.168885 5.152269 204 V 3.222047 5.758686 205 V 3.241344 5.655423 206 V 3.282598 5.774981 207 V 3.301337 4.986439 208 V 3.325814 5.026813 209 V 3.356176 5.041611 210 V 3.360846 5.414367 211 V 3.368528 5.082648 212 V 3.380871 5.540893 213 V 3.419844 6.375859 214 V 3.441266 6.057877 215 V 3.447697 5.994446 216 V 3.477444 5.185497 217 V 3.485381 6.045683 218 V 3.543248 5.884815 219 V 3.562750 6.376894 220 V 3.582105 5.316561 221 V 3.582847 6.137620 222 V 3.596811 5.324103 223 V 3.622654 5.367027 224 V 3.644042 5.357600 225 V 3.648014 6.229054 226 V 3.676779 6.759315 227 V 3.720951 5.413939 228 V 3.730084 6.287266 229 V 3.783844 6.196793 230 V 3.790605 5.548558 231 V 3.820598 6.265566 232 V 3.838079 5.990957 233 V 3.865869 5.958426 234 V 3.942878 6.241949 235 V 3.964100 6.279641 236 V 3.978220 6.204538 237 V 4.045512 6.378099 238 V 4.070060 5.931337 239 V 4.103295 5.943246 240 V 4.183416 6.298808 241 V 4.216451 6.252441 242 V 4.347187 6.573453 243 V 4.465864 7.216943 244 V 4.540891 6.828943 245 V 4.678891 7.199626 246 V 4.822790 7.682109 247 V 4.852405 7.914129 248 V 5.005231 11.796186 249 V 5.284306 8.508029 250 V 5.559792 11.818161 251 V 5.964879 12.232724 252 V 6.836908 10.268381 253 V 6.946704 10.386638 254 V 7.028619 10.472346 255 V 7.286740 10.715523 256 V 7.339472 10.865767 257 V 23.644020 60.263538 258 V 23.940871 60.310947 259 V 24.020832 60.361503 260 V 24.061304 60.400028 261 V 24.114943 60.439549 262 V 24.140574 60.429405 263 V 24.226435 60.481803 264 V 49.989422 123.684468 Total kinetic energy from orbitals= 3.454432696857D+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: C7H8O para cresol Cs conformer 1 Storage needed: 210264 in NPA, 279859 in NBO (********** available) GSVD: LWork= 31616 too small for GESVD, short by 43320 words or 43320 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.02283 2 C 1 S Val( 2S) 1.07597 -0.24042 3 C 1 S Ryd( 4S) 0.00061 0.85255 4 C 1 S Ryd( 3S) 0.00005 0.76019 5 C 1 S Ryd( 5S) 0.00000 23.14480 6 C 1 px Val( 2p) 1.11013 -0.08751 7 C 1 px Ryd( 4p) 0.00154 0.54714 8 C 1 px Ryd( 3p) 0.00024 0.26352 9 C 1 px Ryd( 5p) 0.00009 3.24770 10 C 1 py Val( 2p) 1.17902 -0.09204 11 C 1 py Ryd( 4p) 0.00298 0.61100 12 C 1 py Ryd( 3p) 0.00018 0.25581 13 C 1 py Ryd( 5p) 0.00005 3.36927 14 C 1 pz Val( 2p) 1.20636 -0.09525 15 C 1 pz Ryd( 4p) 0.00043 0.52776 16 C 1 pz Ryd( 3p) 0.00005 0.21492 17 C 1 pz Ryd( 5p) 0.00004 3.15432 18 C 1 dxy Ryd( 3d) 0.00086 1.85784 19 C 1 dxy Ryd( 4d) 0.00005 3.04049 20 C 1 dxz Ryd( 3d) 0.00138 1.83102 21 C 1 dxz Ryd( 4d) 0.00001 2.93372 22 C 1 dyz Ryd( 3d) 0.00057 1.61400 23 C 1 dyz Ryd( 4d) 0.00006 2.68334 24 C 1 dx2y2 Ryd( 3d) 0.00091 1.91097 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.06829 26 C 1 dz2 Ryd( 3d) 0.00115 1.86023 27 C 1 dz2 Ryd( 4d) 0.00008 3.03388 28 C 2 S Cor( 1S) 1.99903 -10.03092 29 C 2 S Val( 2S) 0.88530 -0.13453 30 C 2 S Ryd( 3S) 0.00055 0.97486 31 C 2 S Ryd( 4S) 0.00019 1.11514 32 C 2 S Ryd( 5S) 0.00001 21.70921 33 C 2 px Val( 2p) 1.06643 -0.05379 34 C 2 px Ryd( 4p) 0.00551 1.20052 35 C 2 px Ryd( 3p) 0.00035 0.87102 36 C 2 px Ryd( 5p) 0.00010 3.35698 37 C 2 py Val( 2p) 1.07837 -0.04999 38 C 2 py Ryd( 4p) 0.00395 1.07940 39 C 2 py Ryd( 3p) 0.00038 0.73085 40 C 2 py Ryd( 5p) 0.00013 3.48202 41 C 2 pz Val( 2p) 1.01890 -0.09648 42 C 2 pz Ryd( 3p) 0.00147 0.58179 43 C 2 pz Ryd( 4p) 0.00033 0.60035 44 C 2 pz Ryd( 5p) 0.00007 2.55679 45 C 2 dxy Ryd( 3d) 0.00062 1.97006 46 C 2 dxy Ryd( 4d) 0.00084 3.71320 47 C 2 dxz Ryd( 3d) 0.00030 1.29134 48 C 2 dxz Ryd( 4d) 0.00022 3.33363 49 C 2 dyz Ryd( 3d) 0.00014 1.30745 50 C 2 dyz Ryd( 4d) 0.00026 3.30175 51 C 2 dx2y2 Ryd( 3d) 0.00070 1.91650 52 C 2 dx2y2 Ryd( 4d) 0.00090 3.75402 53 C 2 dz2 Ryd( 3d) 0.00107 1.79099 54 C 2 dz2 Ryd( 4d) 0.00007 3.46238 55 C 3 S Cor( 1S) 1.99905 -10.02372 56 C 3 S Val( 2S) 0.93749 -0.15260 57 C 3 S Ryd( 4S) 0.00109 1.39672 58 C 3 S Ryd( 3S) 0.00012 1.23583 59 C 3 S Ryd( 5S) 0.00001 21.00340 60 C 3 px Val( 2p) 1.13660 -0.05080 61 C 3 px Ryd( 4p) 0.00567 1.17149 62 C 3 px Ryd( 3p) 0.00027 0.50882 63 C 3 px Ryd( 5p) 0.00011 3.48765 64 C 3 py Val( 2p) 1.09461 -0.04634 65 C 3 py Ryd( 4p) 0.00442 0.87702 66 C 3 py Ryd( 3p) 0.00036 0.60581 67 C 3 py Ryd( 5p) 0.00013 3.40861 68 C 3 pz Val( 2p) 0.99404 -0.10590 69 C 3 pz Ryd( 4p) 0.00079 0.53102 70 C 3 pz Ryd( 3p) 0.00048 0.31756 71 C 3 pz Ryd( 5p) 0.00001 2.80890 72 C 3 dxy Ryd( 3d) 0.00070 2.19450 73 C 3 dxy Ryd( 4d) 0.00074 3.66885 74 C 3 dxz Ryd( 3d) 0.00037 1.35230 75 C 3 dxz Ryd( 4d) 0.00012 3.00777 76 C 3 dyz Ryd( 3d) 0.00026 1.41292 77 C 3 dyz Ryd( 4d) 0.00011 3.06969 78 C 3 dx2y2 Ryd( 3d) 0.00084 2.04664 79 C 3 dx2y2 Ryd( 4d) 0.00045 3.57796 80 C 3 dz2 Ryd( 3d) 0.00137 1.83163 81 C 3 dz2 Ryd( 4d) 0.00005 3.33953 82 C 4 S Cor( 1S) 1.99904 -10.02245 83 C 4 S Val( 2S) 0.94633 -0.15997 84 C 4 S Ryd( 3S) 0.00168 1.02216 85 C 4 S Ryd( 4S) 0.00009 1.48551 86 C 4 S Ryd( 5S) 0.00001 21.15610 87 C 4 px Val( 2p) 1.06092 -0.05005 88 C 4 px Ryd( 4p) 0.00486 0.91972 89 C 4 px Ryd( 3p) 0.00038 0.73917 90 C 4 px Ryd( 5p) 0.00017 3.24297 91 C 4 py Val( 2p) 1.17894 -0.06036 92 C 4 py Ryd( 4p) 0.00573 1.20888 93 C 4 py Ryd( 3p) 0.00027 0.52710 94 C 4 py Ryd( 5p) 0.00009 3.31670 95 C 4 pz Val( 2p) 1.03828 -0.10829 96 C 4 pz Ryd( 4p) 0.00139 0.52903 97 C 4 pz Ryd( 3p) 0.00042 0.37026 98 C 4 pz Ryd( 5p) 0.00003 2.71987 99 C 4 dxy Ryd( 3d) 0.00102 2.07180 100 C 4 dxy Ryd( 4d) 0.00026 3.62857 101 C 4 dxz Ryd( 3d) 0.00020 1.35699 102 C 4 dxz Ryd( 4d) 0.00013 3.15200 103 C 4 dyz Ryd( 3d) 0.00058 1.24117 104 C 4 dyz Ryd( 4d) 0.00006 3.06411 105 C 4 dx2y2 Ryd( 3d) 0.00071 2.11355 106 C 4 dx2y2 Ryd( 4d) 0.00085 3.67010 107 C 4 dz2 Ryd( 3d) 0.00158 1.81487 108 C 4 dz2 Ryd( 4d) 0.00005 3.39416 109 C 5 S Cor( 1S) 1.99875 -10.10117 110 C 5 S Val( 2S) 0.83008 -0.13504 111 C 5 S Ryd( 3S) 0.00113 1.50823 112 C 5 S Ryd( 4S) 0.00016 3.44078 113 C 5 S Ryd( 5S) 0.00002 18.07830 114 C 5 px Val( 2p) 0.84748 -0.05150 115 C 5 px Ryd( 4p) 0.00477 1.09809 116 C 5 px Ryd( 3p) 0.00049 0.61580 117 C 5 px Ryd( 5p) 0.00014 3.13446 118 C 5 py Val( 2p) 1.01149 -0.05561 119 C 5 py Ryd( 4p) 0.00709 1.31130 120 C 5 py Ryd( 3p) 0.00062 0.49608 121 C 5 py Ryd( 5p) 0.00016 2.91940 122 C 5 pz Val( 2p) 0.98013 -0.11542 123 C 5 pz Ryd( 4p) 0.00077 0.64618 124 C 5 pz Ryd( 3p) 0.00054 0.35042 125 C 5 pz Ryd( 5p) 0.00008 2.63124 126 C 5 dxy Ryd( 3d) 0.00080 2.68601 127 C 5 dxy Ryd( 4d) 0.00090 3.38187 128 C 5 dxz Ryd( 3d) 0.00109 2.11980 129 C 5 dxz Ryd( 4d) 0.00005 2.40761 130 C 5 dyz Ryd( 3d) 0.00050 2.10172 131 C 5 dyz Ryd( 4d) 0.00010 2.46214 132 C 5 dx2y2 Ryd( 3d) 0.00072 2.71746 133 C 5 dx2y2 Ryd( 4d) 0.00074 3.32277 134 C 5 dz2 Ryd( 3d) 0.00094 2.41106 135 C 5 dz2 Ryd( 4d) 0.00043 2.69066 136 C 6 S Cor( 1S) 1.99903 -10.02788 137 C 6 S Val( 2S) 0.94463 -0.16561 138 C 6 S Ryd( 3S) 0.00172 0.96946 139 C 6 S Ryd( 4S) 0.00010 1.77285 140 C 6 S Ryd( 5S) 0.00001 20.93554 141 C 6 px Val( 2p) 1.15274 -0.06527 142 C 6 px Ryd( 4p) 0.00599 1.13102 143 C 6 px Ryd( 3p) 0.00026 0.56689 144 C 6 px Ryd( 5p) 0.00012 3.31710 145 C 6 py Val( 2p) 1.08714 -0.06113 146 C 6 py Ryd( 4p) 0.00438 0.93294 147 C 6 py Ryd( 3p) 0.00034 0.69412 148 C 6 py Ryd( 5p) 0.00018 3.27354 149 C 6 pz Val( 2p) 1.07286 -0.11633 150 C 6 pz Ryd( 4p) 0.00140 0.50445 151 C 6 pz Ryd( 3p) 0.00048 0.36845 152 C 6 pz Ryd( 5p) 0.00003 2.73036 153 C 6 dxy Ryd( 3d) 0.00077 2.08550 154 C 6 dxy Ryd( 4d) 0.00069 3.67446 155 C 6 dxz Ryd( 3d) 0.00035 1.23387 156 C 6 dxz Ryd( 4d) 0.00015 3.11003 157 C 6 dyz Ryd( 3d) 0.00040 1.30197 158 C 6 dyz Ryd( 4d) 0.00007 3.15405 159 C 6 dx2y2 Ryd( 3d) 0.00100 2.03365 160 C 6 dx2y2 Ryd( 4d) 0.00047 3.63626 161 C 6 dz2 Ryd( 3d) 0.00160 1.79424 162 C 6 dz2 Ryd( 4d) 0.00003 3.41348 163 C 7 S Cor( 1S) 1.99905 -10.02484 164 C 7 S Val( 2S) 0.93647 -0.15333 165 C 7 S Ryd( 3S) 0.00121 1.30369 166 C 7 S Ryd( 4S) 0.00014 1.49863 167 C 7 S Ryd( 5S) 0.00002 20.77396 168 C 7 px Val( 2p) 1.06086 -0.04654 169 C 7 px Ryd( 4p) 0.00405 0.83048 170 C 7 px Ryd( 3p) 0.00035 0.70817 171 C 7 px Ryd( 5p) 0.00014 3.42034 172 C 7 py Val( 2p) 1.16755 -0.05386 173 C 7 py Ryd( 4p) 0.00626 1.17065 174 C 7 py Ryd( 3p) 0.00026 0.50347 175 C 7 py Ryd( 5p) 0.00008 3.41636 176 C 7 pz Val( 2p) 1.00158 -0.10730 177 C 7 pz Ryd( 4p) 0.00094 0.51654 178 C 7 pz Ryd( 3p) 0.00046 0.32626 179 C 7 pz Ryd( 5p) 0.00002 2.79219 180 C 7 dxy Ryd( 3d) 0.00087 2.04488 181 C 7 dxy Ryd( 4d) 0.00030 3.57625 182 C 7 dxz Ryd( 3d) 0.00029 1.42931 183 C 7 dxz Ryd( 4d) 0.00015 3.09842 184 C 7 dyz Ryd( 3d) 0.00035 1.31456 185 C 7 dyz Ryd( 4d) 0.00006 2.98529 186 C 7 dx2y2 Ryd( 3d) 0.00077 2.16089 187 C 7 dx2y2 Ryd( 4d) 0.00085 3.67479 188 C 7 dz2 Ryd( 3d) 0.00140 1.82435 189 C 7 dz2 Ryd( 4d) 0.00007 3.34492 190 H 8 S Val( 1S) 0.79650 0.04614 191 H 8 S Ryd( 2S) 0.00075 1.25347 192 H 8 S Ryd( 3S) 0.00015 1.83617 193 H 8 px Ryd( 2p) 0.00004 2.60248 194 H 8 py Ryd( 2p) 0.00043 2.90924 195 H 8 pz Ryd( 2p) 0.00020 1.94002 196 H 9 S Val( 1S) 0.79830 0.02814 197 H 9 S Ryd( 2S) 0.00109 1.10414 198 H 9 S Ryd( 3S) 0.00015 1.85544 199 H 9 px Ryd( 2p) 0.00032 2.81097 200 H 9 py Ryd( 2p) 0.00016 2.66460 201 H 9 pz Ryd( 2p) 0.00024 1.94152 202 O 10 S Cor( 1S) 1.99975 -18.94235 203 O 10 S Val( 2S) 1.65578 -0.91419 204 O 10 S Ryd( 3S) 0.00021 1.22521 205 O 10 S Ryd( 4S) 0.00014 2.04854 206 O 10 S Ryd( 5S) 0.00000 49.60087 207 O 10 px Val( 2p) 1.40895 -0.30812 208 O 10 px Ryd( 3p) 0.00193 0.62398 209 O 10 px Ryd( 4p) 0.00011 1.36572 210 O 10 px Ryd( 5p) 0.00003 5.17612 211 O 10 py Val( 2p) 1.71775 -0.32842 212 O 10 py Ryd( 3p) 0.00201 0.65113 213 O 10 py Ryd( 4p) 0.00011 1.38626 214 O 10 py Ryd( 5p) 0.00003 5.06083 215 O 10 pz Val( 2p) 1.88216 -0.32390 216 O 10 pz Ryd( 3p) 0.00209 0.45761 217 O 10 pz Ryd( 4p) 0.00007 1.08254 218 O 10 pz Ryd( 5p) 0.00001 4.82315 219 O 10 dxy Ryd( 3d) 0.00573 2.14430 220 O 10 dxy Ryd( 4d) 0.00004 7.05422 221 O 10 dxz Ryd( 3d) 0.00016 1.65295 222 O 10 dxz Ryd( 4d) 0.00002 6.85505 223 O 10 dyz Ryd( 3d) 0.00363 1.55771 224 O 10 dyz Ryd( 4d) 0.00001 6.78566 225 O 10 dx2y2 Ryd( 3d) 0.00323 1.83793 226 O 10 dx2y2 Ryd( 4d) 0.00007 7.02217 227 O 10 dz2 Ryd( 3d) 0.00286 1.81972 228 O 10 dz2 Ryd( 4d) 0.00000 6.89925 229 H 11 S Val( 1S) 0.52519 0.09462 230 H 11 S Ryd( 2S) 0.00062 1.20605 231 H 11 S Ryd( 3S) 0.00044 1.66127 232 H 11 px Ryd( 2p) 0.00031 2.60955 233 H 11 py Ryd( 2p) 0.00031 2.41636 234 H 11 pz Ryd( 2p) 0.00077 1.91462 235 H 12 S Val( 1S) 0.78147 0.05072 236 H 12 S Ryd( 2S) 0.00086 1.16423 237 H 12 S Ryd( 3S) 0.00015 1.82855 238 H 12 px Ryd( 2p) 0.00004 2.60722 239 H 12 py Ryd( 2p) 0.00042 2.90529 240 H 12 pz Ryd( 2p) 0.00022 1.95754 241 H 13 S Val( 1S) 0.79634 0.04740 242 H 13 S Ryd( 2S) 0.00067 1.24160 243 H 13 S Ryd( 3S) 0.00014 1.84377 244 H 13 px Ryd( 2p) 0.00031 2.82487 245 H 13 py Ryd( 2p) 0.00016 2.69181 246 H 13 pz Ryd( 2p) 0.00019 1.93933 247 H 14 S Val( 1S) 0.79579 0.03333 248 H 14 S Ryd( 2S) 0.00074 0.74694 249 H 14 S Ryd( 3S) 0.00009 2.04267 250 H 14 px Ryd( 2p) 0.00010 2.15226 251 H 14 py Ryd( 2p) 0.00025 2.82826 252 H 14 pz Ryd( 2p) 0.00010 1.93441 253 H 15 S Val( 1S) 0.79100 0.03305 254 H 15 S Ryd( 2S) 0.00079 0.63434 255 H 15 S Ryd( 3S) 0.00009 2.20437 256 H 15 px Ryd( 2p) 0.00016 2.31004 257 H 15 py Ryd( 2p) 0.00011 2.05038 258 H 15 pz Ryd( 2p) 0.00019 2.51702 259 H 16 S Val( 1S) 0.79100 0.03305 260 H 16 S Ryd( 2S) 0.00079 0.63434 261 H 16 S Ryd( 3S) 0.00009 2.20437 262 H 16 px Ryd( 2p) 0.00016 2.31004 263 H 16 py Ryd( 2p) 0.00011 2.05038 264 H 16 pz Ryd( 2p) 0.00019 2.51702 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 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58220 1.99930 4.57147 0.01143 6.58220 C 2 -0.06621 1.99903 4.04900 0.01818 6.06621 C 3 -0.18027 1.99905 4.16274 0.01848 6.18027 C 4 -0.24407 1.99904 4.22448 0.02055 6.24407 C 5 0.30981 1.99875 3.66918 0.02226 5.69019 C 6 -0.27692 1.99903 4.25737 0.02053 6.27692 C 7 -0.18456 1.99905 4.16646 0.01904 6.18456 H 8 0.20193 0.00000 0.79650 0.00156 0.79807 H 9 0.19973 0.00000 0.79830 0.00197 0.80027 O 10 -0.68691 1.99975 6.66465 0.02251 8.68691 H 11 0.47236 0.00000 0.52519 0.00244 0.52764 H 12 0.21684 0.00000 0.78147 0.00169 0.78316 H 13 0.20219 0.00000 0.79634 0.00147 0.79781 H 14 0.20294 0.00000 0.79579 0.00127 0.79706 H 15 0.20766 0.00000 0.79100 0.00134 0.79234 H 16 0.20766 0.00000 0.79100 0.00134 0.79234 ======================================================================= * Total * 0.00000 15.99301 41.84093 0.16606 58.00000 Natural Population -------------------------------------------------------- Core 15.99301 ( 99.9563% of 16) Valence 41.84093 ( 99.6213% of 42) Natural Minimal Basis 57.83394 ( 99.7137% of 58) Natural Rydberg Basis 0.16606 ( 0.2863% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.50) C 2 [core]2S( 0.89)2p( 3.16)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 5 [core]2S( 0.83)2p( 2.84)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.31)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 8 1S( 0.80) H 9 1S( 0.80) O 10 [core]2S( 1.66)2p( 5.01)3p( 0.01)3d( 0.02) H 11 1S( 0.53) H 12 1S( 0.78) H 13 1S( 0.80) H 14 1S( 0.80) H 15 1S( 0.79) H 16 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 54.77789 3.22211 8 17 0 4 3 3 0.47 2(2) 1.90 54.77789 3.22211 8 17 0 4 3 3 0.47 3(1) 1.80 54.66806 3.33194 8 16 0 5 3 3 0.47 4(2) 1.80 54.66806 3.33194 8 16 0 5 3 3 0.47 5(1) 1.70 55.33490 2.66510 8 17 0 4 2 3 0.43 6(2) 1.70 55.33490 2.66510 8 17 0 4 2 3 0.43 7(1) 1.60 56.57945 1.42055 8 19 0 2 0 3 0.43 8(2) 1.60 55.96034 2.03966 8 18 0 3 1 3 0.42 9(3) 1.60 56.57945 1.42055 8 19 0 2 0 3 0.43 10(4) 1.60 56.50247 1.49753 8 19 0 2 0 3 0.47 11(5) 1.60 55.96034 2.03966 8 18 0 3 1 3 0.42 12(6) 1.60 56.57945 1.42055 8 19 0 2 0 3 0.43 13(7) 1.60 56.50247 1.49753 8 19 0 2 0 3 0.47 14(8) 1.60 55.96034 2.03966 8 18 0 3 1 3 0.42 15(9) 1.60 56.57945 1.42055 8 19 0 2 0 3 0.43 16(1) 1.50 56.57945 1.42055 8 19 0 2 0 3 0.43 17(2) 1.50 55.96034 2.03966 8 18 0 3 1 3 0.42 18(3) 1.50 56.57945 1.42055 8 19 0 2 0 3 0.43 19(4) 1.50 56.50247 1.49753 8 19 0 2 0 3 0.47 20(5) 1.50 55.96034 2.03966 8 18 0 3 1 3 0.42 21(6) 1.50 56.57945 1.42055 8 19 0 2 0 3 0.43 22(7) 1.50 56.50247 1.49753 8 19 0 2 0 3 0.47 23(8) 1.50 55.96034 2.03966 8 18 0 3 1 3 0.42 24(9) 1.50 56.57945 1.42055 8 19 0 2 0 3 0.43 25(1) 1.60 56.57945 1.42055 8 19 0 2 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99302 ( 99.956% of 16) Valence Lewis 40.58643 ( 96.634% of 42) ================== ============================ Total Lewis 56.57945 ( 97.551% of 58) ----------------------------------------------------- Valence non-Lewis 1.32101 ( 2.278% of 58) Rydberg non-Lewis 0.09954 ( 0.172% of 58) ================== ============================ Total non-Lewis 1.42055 ( 2.449% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98250) BD ( 1) C 1 - C 2 ( 49.07%) 0.7005* C 1 s( 30.58%)p 2.27( 69.32%)d 0.00( 0.10%) 0.0003 0.5527 0.0182 0.0019 0.0002 -0.7314 0.0097 0.0129 0.0008 -0.3973 0.0047 0.0083 0.0010 -0.0000 -0.0000 0.0000 0.0000 0.0224 -0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0153 -0.0010 -0.0162 0.0005 ( 50.93%) 0.7136* C 2 s( 31.52%)p 2.17( 68.44%)d 0.00( 0.05%) -0.0001 0.5614 0.0022 -0.0038 -0.0009 0.7259 0.0057 -0.0067 -0.0027 0.3966 0.0002 -0.0033 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0060 0.0110 0.0000 0.0000 0.0000 -0.0000 0.0034 0.0070 -0.0156 0.0009 2. (1.98949) BD ( 1) C 1 - H 14 ( 60.11%) 0.7753* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) -0.0001 0.4832 -0.0040 -0.0009 -0.0001 -0.1072 -0.0179 0.0030 -0.0005 0.8682 0.0044 0.0044 -0.0006 -0.0000 -0.0000 0.0000 0.0000 -0.0109 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0208 -0.0046 -0.0154 -0.0002 ( 39.89%) 0.6316* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0003 0.0018 -0.0154 0.0000 3. (1.98092) BD ( 1) C 1 - H 15 ( 60.35%) 0.7769* C 1 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) -0.0001 0.4799 -0.0066 -0.0003 0.0000 0.4751 -0.0086 0.0026 -0.0007 -0.2083 -0.0132 0.0003 -0.0001 0.7066 0.0052 0.0032 0.0019 -0.0056 -0.0021 0.0218 0.0015 -0.0123 0.0006 0.0037 0.0006 0.0143 0.0020 ( 39.65%) 0.6297* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0001 -0.0085 0.0032 -0.0122 4. (1.98092) BD ( 1) C 1 - H 16 ( 60.35%) 0.7769* C 1 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) -0.0001 0.4799 -0.0066 -0.0003 0.0000 0.4751 -0.0086 0.0026 -0.0007 -0.2083 -0.0132 0.0003 -0.0001 -0.7066 -0.0052 -0.0032 -0.0019 -0.0056 -0.0021 -0.0218 -0.0015 0.0123 -0.0006 0.0037 0.0006 0.0143 0.0020 ( 39.65%) 0.6297* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0001 -0.0085 0.0032 0.0122 5. (1.97329) BD ( 1) C 2 - C 3 ( 50.49%) 0.7106* C 2 s( 33.94%)p 1.94( 65.98%)d 0.00( 0.08%) 0.0000 0.5826 -0.0015 0.0017 0.0005 -0.0070 -0.0221 0.0009 0.0004 -0.8119 0.0074 0.0080 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0137 -0.0141 -0.0191 -0.0004 ( 49.51%) 0.7036* C 3 s( 36.24%)p 1.76( 63.65%)d 0.00( 0.11%) 0.0001 0.6020 -0.0048 0.0023 0.0009 0.0518 -0.0283 0.0021 -0.0025 0.7954 -0.0101 -0.0144 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0054 0.0037 -0.0000 -0.0000 0.0000 0.0000 -0.0176 -0.0096 -0.0253 0.0033 6. (1.97351) BD ( 1) C 2 - C 7 ( 50.45%) 0.7102* C 2 s( 34.43%)p 1.90( 65.50%)d 0.00( 0.07%) 0.0000 0.5868 -0.0020 0.0021 0.0004 -0.6871 -0.0058 0.0073 0.0013 0.4269 -0.0232 -0.0035 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0109 -0.0129 0.0000 0.0000 0.0000 -0.0000 0.0096 0.0060 -0.0171 -0.0014 ( 49.55%) 0.7040* C 7 s( 36.53%)p 1.73( 63.36%)d 0.00( 0.11%) 0.0001 0.6044 -0.0040 0.0017 0.0013 0.6980 -0.0256 -0.0101 -0.0003 -0.3810 -0.0191 0.0096 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0072 -0.0000 -0.0000 0.0000 0.0000 0.0027 0.0076 -0.0254 0.0029 7. (1.67039) BD ( 2) C 2 - C 7 ( 50.65%) 0.7117* C 2 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 0.9996 0.0102 0.0170 0.0066 0.0000 -0.0000 -0.0166 -0.0073 -0.0033 0.0033 -0.0000 0.0000 0.0000 -0.0000 ( 49.35%) 0.7025* C 7 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 0.0148 0.0189 0.0024 -0.0000 -0.0000 0.0095 0.0031 -0.0137 -0.0042 0.0000 0.0000 -0.0000 0.0000 8. (1.97450) BD ( 1) C 3 - C 4 ( 49.79%) 0.7056* C 3 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.11%) -0.0000 0.5976 -0.0172 -0.0021 -0.0002 -0.6878 -0.0050 0.0126 -0.0026 -0.4077 0.0445 0.0020 0.0010 0.0000 0.0000 0.0000 0.0000 0.0108 0.0103 -0.0000 -0.0000 0.0000 0.0000 0.0139 0.0041 -0.0262 0.0043 ( 50.21%) 0.7086* C 4 s( 36.60%)p 1.73( 63.28%)d 0.00( 0.11%) -0.0001 0.6046 -0.0218 -0.0003 -0.0007 0.7039 -0.0335 -0.0084 0.0007 0.3681 0.0243 -0.0100 0.0027 0.0000 0.0000 0.0000 0.0000 0.0197 0.0080 0.0000 0.0000 0.0000 0.0000 0.0013 0.0072 -0.0252 0.0023 9. (1.70652) BD ( 2) C 3 - C 4 ( 48.38%) 0.6955* 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 0.9994 0.0180 0.0221 0.0012 0.0000 0.0000 -0.0153 -0.0069 0.0018 -0.0033 0.0000 0.0000 0.0000 0.0000 ( 51.62%) 0.7185* C 4 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 0.9994 0.0210 0.0194 0.0011 0.0000 0.0000 0.0031 0.0066 0.0175 0.0033 0.0000 0.0000 0.0000 0.0000 10. (1.97863) BD ( 1) C 3 - H 13 ( 60.17%) 0.7757* C 3 s( 27.88%)p 2.59( 72.08%)d 0.00( 0.04%) -0.0004 0.5277 0.0184 -0.0005 -0.0007 0.7223 0.0133 0.0001 -0.0025 -0.4460 -0.0028 -0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0114 -0.0000 -0.0000 0.0000 0.0000 0.0073 0.0045 -0.0098 -0.0029 ( 39.83%) 0.6311* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0009 -0.0175 0.0111 0.0000 11. (1.97276) BD ( 1) C 4 - C 5 ( 49.39%) 0.7028* C 4 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.14%) 0.0001 0.5858 -0.0058 -0.0003 0.0014 -0.7076 0.0319 0.0076 -0.0003 0.3912 0.0214 -0.0113 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0053 0.0065 -0.0281 0.0032 ( 50.61%) 0.7114* C 5 s( 37.21%)p 1.69( 62.74%)d 0.00( 0.05%) -0.0000 0.6100 0.0035 -0.0000 -0.0002 0.6551 0.0203 -0.0113 0.0006 -0.4442 0.0208 0.0008 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0077 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0059 -0.0110 -0.0005 12. (1.97767) BD ( 1) C 4 - H 12 ( 60.86%) 0.7801* C 4 s( 28.96%)p 2.45( 71.00%)d 0.00( 0.04%) 0.0003 -0.5376 -0.0223 -0.0006 0.0006 0.0209 0.0050 -0.0019 -0.0009 0.8423 0.0072 0.0002 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0104 0.0126 0.0121 0.0021 ( 39.14%) 0.6256* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0010 -0.0017 -0.0209 0.0000 13. (1.97781) BD ( 1) C 5 - C 6 ( 50.35%) 0.7096* C 5 s( 38.02%)p 1.63( 61.92%)d 0.00( 0.06%) 0.0001 0.6166 0.0075 -0.0011 0.0002 -0.0423 0.0194 -0.0022 0.0006 0.7855 0.0009 -0.0089 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0089 -0.0141 -0.0045 ( 49.65%) 0.7046* C 6 s( 34.77%)p 1.87( 65.09%)d 0.00( 0.14%) -0.0000 0.5896 -0.0043 -0.0005 0.0014 -0.0528 0.0350 -0.0045 0.0024 -0.8040 0.0166 0.0127 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0108 -0.0283 0.0027 14. (1.66797) BD ( 2) C 5 - C 6 ( 46.37%) 0.6809* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0203 0.0171 0.0069 0.0000 0.0000 0.0111 0.0052 0.0181 0.0009 0.0000 0.0000 0.0000 0.0000 ( 53.63%) 0.7323* 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 0.9993 0.0241 0.0183 0.0030 0.0000 0.0000 0.0083 0.0017 -0.0177 -0.0030 0.0000 0.0000 0.0000 0.0000 15. (1.99426) BD ( 1) C 5 - O 10 ( 32.93%) 0.5739* C 5 s( 24.50%)p 3.08( 75.38%)d 0.00( 0.12%) -0.0001 0.4946 -0.0205 0.0017 -0.0004 -0.7532 0.0301 0.0113 0.0039 -0.4293 0.0319 0.0042 0.0063 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0023 -0.0213 -0.0024 ( 67.07%) 0.8189* O 10 s( 34.42%)p 1.90( 65.33%)d 0.01( 0.25%) 0.0000 0.5866 -0.0082 -0.0048 -0.0000 0.6831 -0.0095 -0.0044 0.0008 0.4318 -0.0057 -0.0073 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0411 0.0026 0.0000 0.0000 0.0000 0.0000 0.0029 0.0006 -0.0286 -0.0010 16. (1.97354) BD ( 1) C 6 - C 7 ( 50.44%) 0.7102* C 6 s( 36.75%)p 1.72( 63.13%)d 0.00( 0.12%) -0.0002 0.6058 -0.0213 -0.0008 -0.0003 0.6858 0.0021 -0.0130 0.0026 0.3991 -0.0383 -0.0010 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0095 0.0103 0.0000 0.0000 0.0000 0.0000 0.0175 0.0039 -0.0258 0.0019 ( 49.56%) 0.7040* C 7 s( 35.36%)p 1.82( 64.52%)d 0.00( 0.11%) -0.0000 0.5944 -0.0190 -0.0023 -0.0004 -0.7139 0.0369 0.0080 -0.0004 -0.3650 -0.0276 0.0099 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0170 0.0082 -0.0000 -0.0000 0.0000 0.0000 0.0035 0.0075 -0.0264 0.0042 17. (1.97823) BD ( 1) C 6 - H 9 ( 60.04%) 0.7749* C 6 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0003 -0.5319 -0.0210 -0.0010 0.0012 0.7244 0.0128 -0.0011 -0.0029 -0.4371 0.0090 -0.0016 0.0027 0.0000 0.0000 0.0000 0.0000 0.0104 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.0073 0.0135 0.0013 ( 39.96%) 0.6321* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0010 -0.0180 0.0115 0.0000 18. (1.97876) BD ( 1) C 7 - H 8 ( 60.17%) 0.7757* C 7 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.04%) -0.0004 0.5286 0.0184 0.0003 -0.0010 0.0058 0.0032 -0.0010 -0.0006 0.8483 0.0128 -0.0003 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0012 -0.0007 -0.0000 -0.0000 0.0000 0.0000 -0.0137 -0.0119 -0.0095 -0.0031 ( 39.83%) 0.6311* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0009 -0.0001 -0.0209 0.0000 19. (1.98751) BD ( 1) O 10 - H 11 ( 73.83%) 0.8592* O 10 s( 20.78%)p 3.79( 78.86%)d 0.02( 0.36%) -0.0002 0.4559 0.0002 0.0034 -0.0003 -0.7187 0.0286 -0.0029 0.0010 0.5207 0.0046 -0.0023 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0462 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0032 -0.0307 0.0003 ( 26.17%) 0.5116* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0031 0.0007 0.0128 -0.0155 0.0000 20. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -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 21. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 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. (1.99906) CR ( 1) C 3 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. (1.99904) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 24. (1.99876) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 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. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0000 -0.0001 -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 26. (1.99906) CR ( 1) C 7 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 27. (1.99975) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 -0.0000 0.0000 -0.0000 0.0000 28. (1.98094) LP ( 1) O 10 s( 44.72%)p 1.23( 55.14%)d 0.00( 0.14%) -0.0001 0.6687 0.0050 0.0010 0.0002 -0.1089 0.0025 0.0019 0.0006 -0.7345 -0.0072 0.0001 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0107 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0337 -0.0024 0.0127 0.0000 29. (1.88629) LP ( 2) O 10 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0161 0.0040 -0.0004 0.0000 0.0000 0.0042 0.0005 0.0435 -0.0016 0.0000 0.0000 0.0000 0.0000 30. (0.00332) RY*( 1) C 1 s( 0.02%)p99.99( 97.31%)d99.99( 2.67%) -0.0000 0.0016 0.0147 0.0003 -0.0009 0.0088 -0.4613 0.0072 0.0269 -0.0141 0.8703 -0.0085 -0.0433 -0.0000 -0.0000 0.0000 0.0000 0.0634 0.0273 -0.0000 0.0000 0.0000 -0.0000 -0.0538 -0.1140 0.0357 -0.0688 31. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 46.17%)d 1.17( 53.83%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0152 0.6423 -0.0970 0.1986 0.0000 -0.0000 0.5676 0.0728 0.4112 -0.2045 0.0000 0.0000 -0.0000 -0.0000 32. (0.00041) RY*( 3) C 1 s( 19.65%)p 1.16( 22.78%)d 2.93( 57.56%) -0.0000 -0.0015 0.3607 -0.2553 0.0349 -0.0213 -0.2970 -0.0773 -0.2637 -0.0062 -0.1822 0.0747 -0.1577 -0.0000 -0.0000 -0.0000 -0.0000 -0.3906 0.2633 -0.0000 -0.0000 0.0000 0.0000 -0.1601 0.1088 0.4490 -0.3386 33. (0.00030) RY*( 4) C 1 s( 25.02%)p 2.92( 73.01%)d 0.08( 1.97%) 0.0000 0.0116 0.4996 0.0196 -0.0094 0.0252 0.7324 -0.0718 -0.1860 0.0145 0.3801 0.0227 -0.0897 -0.0000 -0.0000 -0.0000 0.0000 0.0545 0.0655 -0.0000 0.0000 0.0000 -0.0000 0.0223 0.0757 0.0418 -0.0670 34. (0.00025) RY*( 5) C 1 s( 0.19%)p99.99( 47.48%)d99.99( 52.33%) 0.0000 -0.0014 -0.0036 0.0374 -0.0215 0.0006 0.0035 -0.3152 0.1976 0.0094 -0.0021 0.5305 -0.2343 0.0000 0.0000 0.0000 0.0000 -0.2026 0.1046 0.0000 0.0000 -0.0000 0.0000 0.5906 -0.3466 0.0116 0.0475 35. (0.00011) RY*( 6) C 1 s( 21.88%)p 2.63( 57.61%)d 0.94( 20.52%) 0.0000 -0.0069 0.3660 -0.2739 -0.0988 0.0134 -0.0771 0.2859 0.5291 0.0135 -0.0642 0.2927 0.3440 -0.0000 -0.0000 -0.0000 -0.0000 0.3586 -0.0571 -0.0000 -0.0000 0.0000 -0.0000 0.0920 0.1419 0.1347 -0.1630 36. (0.00007) RY*( 7) C 1 s( 0.00%)p 1.00( 15.30%)d 5.54( 84.70%) 37. (0.00004) RY*( 8) C 1 s( 0.00%)p 1.00( 53.98%)d 0.85( 46.02%) 38. (0.00000) RY*( 9) C 1 s( 0.03%)p99.99( 96.92%)d99.99( 3.05%) 39. (0.00001) RY*(10) C 1 s( 0.03%)p99.99( 69.20%)d99.99( 30.77%) 40. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 82.37%)d 0.21( 17.63%) 41. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 96.53%)d 0.04( 3.47%) 42. (0.00001) RY*(13) C 1 s( 0.74%)p49.70( 36.80%)d84.34( 62.46%) 43. (0.00001) RY*(14) C 1 s( 1.65%)p 1.76( 2.90%)d57.73( 95.44%) 44. (0.00000) RY*(15) C 1 s( 98.93%)p 0.01( 0.75%)d 0.00( 0.32%) 45. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 46. (0.00001) RY*(17) C 1 s( 88.84%)p 0.04( 3.75%)d 0.08( 7.41%) 47. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 4.95%)d19.20( 95.05%) 48. (0.00001) RY*(19) C 1 s( 2.81%)p25.91( 72.83%)d 8.67( 24.36%) 49. (0.00001) RY*(20) C 1 s( 2.29%)p 3.50( 8.02%)d39.17( 89.69%) 50. (0.00000) RY*(21) C 1 s( 27.27%)p 0.32( 8.62%)d 2.35( 64.11%) 51. (0.00000) RY*(22) C 1 s( 10.64%)p 0.21( 2.25%)d 8.19( 87.11%) 52. (0.00658) RY*( 1) C 2 s( 2.56%)p34.65( 88.66%)d 3.43( 8.78%) 0.0000 -0.0110 0.1578 0.0194 0.0139 0.0170 -0.8294 0.0038 -0.0124 0.0089 -0.4450 -0.0101 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 0.0331 -0.2141 0.0000 0.0000 0.0000 -0.0000 0.0199 -0.1281 0.1405 -0.0657 53. (0.00296) RY*( 2) C 2 s( 0.39%)p99.99( 92.17%)d19.03( 7.44%) -0.0000 0.0036 0.0584 0.0215 0.0043 -0.0078 -0.4269 0.0901 0.0487 0.0171 0.8421 -0.1209 -0.0698 0.0000 0.0000 0.0000 0.0000 0.0433 -0.1363 -0.0000 -0.0000 -0.0000 0.0000 -0.0663 0.2164 0.0472 -0.0219 54. (0.00158) RY*( 3) C 2 s( 0.00%)p 1.00( 86.53%)d 0.16( 13.47%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0098 0.9228 -0.0449 0.1080 -0.0000 0.0000 0.0359 -0.2847 0.0976 -0.2069 0.0000 -0.0000 -0.0000 0.0000 55. (0.00119) RY*( 4) C 2 s( 0.77%)p52.13( 40.07%)d76.99( 59.17%) -0.0000 0.0032 0.0735 0.0475 0.0026 0.0061 0.1682 0.2949 -0.1201 -0.0127 -0.2256 -0.4133 0.2216 -0.0000 0.0000 0.0000 0.0000 0.2159 -0.3381 0.0000 0.0000 0.0000 -0.0000 -0.3581 0.5383 0.1002 -0.0523 56. (0.00083) RY*( 5) C 2 s( 24.13%)p 0.60( 14.41%)d 2.55( 61.46%) 0.0000 -0.0029 0.4122 -0.2672 0.0056 -0.0035 -0.0694 -0.2837 0.1577 -0.0017 -0.0444 -0.1411 0.1096 0.0000 0.0000 0.0000 0.0000 -0.5757 0.3139 -0.0000 -0.0000 -0.0000 0.0000 -0.3607 0.2148 -0.0769 0.0496 57. (0.00043) RY*( 6) C 2 s( 54.11%)p 0.41( 22.25%)d 0.44( 23.63%) -0.0000 0.0130 0.6297 0.3795 -0.0183 0.0031 0.1918 0.2873 -0.1440 -0.0016 0.0645 0.2756 -0.0485 -0.0000 -0.0000 -0.0000 -0.0000 -0.1895 -0.0404 0.0000 0.0000 0.0000 -0.0000 0.0862 -0.0914 0.3481 -0.2487 58. (0.00040) RY*( 7) 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 -0.0098 -0.0118 -0.0345 -0.0260 0.0000 -0.0000 -0.3964 -0.4447 0.4203 0.6829 0.0000 -0.0000 -0.0000 0.0000 59. (0.00016) RY*( 8) C 2 s( 33.01%)p 0.68( 22.47%)d 1.35( 44.52%) 0.0000 -0.0120 -0.3676 0.4412 -0.0107 0.0068 -0.1441 0.3850 -0.1146 0.0123 -0.0467 0.1357 -0.1478 -0.0000 -0.0000 -0.0000 -0.0000 -0.3052 0.2015 0.0000 0.0000 0.0000 -0.0000 -0.4783 -0.0542 -0.2808 -0.0293 60. (0.00017) RY*( 9) C 2 s( 0.00%)p 1.00( 7.92%)d11.63( 92.08%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0085 0.1021 0.2244 0.1354 -0.0000 0.0000 0.7292 0.2899 0.3916 0.3894 -0.0000 0.0000 0.0000 -0.0000 61. (0.00011) RY*(10) C 2 s( 22.74%)p 0.50( 11.31%)d 2.90( 65.95%) 0.0000 -0.0178 0.4174 0.1371 -0.1845 0.0021 0.0567 0.0921 0.3063 0.0071 0.0203 -0.0755 0.0384 -0.0000 -0.0000 -0.0000 -0.0000 0.2023 -0.2564 0.0000 0.0000 0.0000 -0.0000 -0.0908 -0.2943 -0.6293 0.2490 62. (0.00007) RY*(11) C 2 s( 4.87%)p 4.96( 24.17%)d14.56( 70.96%) 63. (0.00007) RY*(12) C 2 s( 18.23%)p 1.31( 23.85%)d 3.18( 57.93%) 64. (0.00003) RY*(13) C 2 s( 21.48%)p 2.52( 54.15%)d 1.13( 24.37%) 65. (0.00004) RY*(14) C 2 s( 2.86%)p26.77( 76.50%)d 7.22( 20.64%) 66. (0.00001) RY*(15) C 2 s( 11.94%)p 5.11( 61.04%)d 2.26( 27.02%) 67. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 68. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 4.15%)d23.10( 95.85%) 69. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 93.69%)d 0.07( 6.31%) 70. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 71. (0.00000) RY*(20) C 2 s( 7.51%)p 8.64( 64.92%)d 3.67( 27.56%) 72. (0.00000) RY*(21) C 2 s( 92.50%)p 0.03( 2.34%)d 0.06( 5.16%) 73. (0.00000) RY*(22) C 2 s( 3.01%)p 0.59( 1.76%)d31.61( 95.22%) 74. (0.00609) RY*( 1) C 3 s( 0.85%)p99.99( 89.36%)d11.51( 9.79%) -0.0000 0.0199 0.0892 0.0097 0.0071 -0.0278 0.8624 -0.0456 0.0188 0.0156 -0.3778 0.0590 -0.0159 0.0000 0.0000 0.0000 0.0000 0.0831 -0.2603 -0.0000 -0.0000 0.0000 0.0000 -0.0636 0.1359 -0.0257 0.0036 75. (0.00217) RY*( 2) C 3 s( 0.39%)p99.99( 98.10%)d 3.94( 1.52%) 0.0000 0.0111 0.0079 0.0546 -0.0263 -0.0218 -0.4062 0.1039 0.1056 -0.0304 -0.8764 0.1207 0.0996 -0.0000 -0.0000 -0.0000 -0.0000 0.0747 0.0207 0.0000 0.0000 -0.0000 -0.0000 -0.0227 0.0891 -0.0264 0.0048 76. (0.00080) RY*( 3) C 3 s( 0.00%)p 1.00( 64.64%)d 0.55( 35.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0177 0.7685 0.2349 0.0138 -0.0000 0.0000 0.2093 -0.3040 -0.4374 -0.1618 -0.0000 -0.0000 -0.0000 0.0000 77. (0.00069) RY*( 4) C 3 s( 21.16%)p 0.56( 11.93%)d 3.16( 66.91%) -0.0000 0.0018 0.4553 0.0009 0.0653 0.0007 -0.1929 0.1229 0.0140 0.0045 0.1936 0.1393 -0.0993 0.0000 0.0000 0.0000 0.0000 0.6128 -0.3368 -0.0000 -0.0000 0.0000 0.0000 -0.3008 0.2822 0.0801 -0.0602 78. (0.00048) RY*( 5) C 3 s( 37.27%)p 0.76( 28.44%)d 0.92( 34.29%) -0.0000 0.0068 0.6078 0.0509 -0.0250 -0.0212 -0.0059 -0.1985 0.3159 -0.0024 -0.0554 -0.3071 0.2174 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0938 -0.0000 -0.0000 -0.0000 -0.0000 0.2403 -0.5106 0.1072 -0.0627 79. (0.00043) RY*( 6) C 3 s( 0.00%)p 1.00( 5.44%)d17.39( 94.56%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0088 0.2057 -0.0083 0.1091 0.0000 0.0000 0.7144 0.1173 0.4458 0.4720 0.0000 0.0000 0.0000 -0.0000 80. (0.00022) RY*( 7) C 3 s( 36.59%)p 0.28( 10.09%)d 1.46( 53.32%) 0.0000 -0.0122 -0.4023 0.4513 0.0160 0.0216 0.0316 0.1445 -0.0441 0.0033 0.0541 -0.0611 0.2645 -0.0000 -0.0000 -0.0000 -0.0000 0.5271 -0.1804 0.0000 0.0000 -0.0000 0.0000 0.2841 -0.2828 -0.2383 0.0727 81. (0.00017) RY*( 8) C 3 s( 13.99%)p 3.41( 47.74%)d 2.73( 38.27%) 0.0000 -0.0103 -0.0391 0.3638 -0.0771 -0.0018 -0.0304 -0.3121 0.1227 -0.0240 -0.0666 -0.4182 -0.4290 -0.0000 -0.0000 -0.0000 -0.0000 0.0401 0.1184 0.0000 0.0000 -0.0000 0.0000 -0.4945 -0.0690 -0.3309 0.0913 82. (0.00009) RY*( 9) C 3 s( 34.75%)p 1.48( 51.29%)d 0.40( 13.96%) 83. (0.00008) RY*(10) C 3 s( 0.00%)p 1.00( 40.96%)d 1.44( 59.04%) 84. (0.00005) RY*(11) C 3 s( 20.92%)p 0.28( 5.83%)d 3.50( 73.24%) 85. (0.00004) RY*(12) C 3 s( 3.84%)p 7.52( 28.83%)d17.56( 67.34%) 86. (0.00002) RY*(13) C 3 s( 19.94%)p 2.97( 59.16%)d 1.05( 20.91%) 87. (0.00001) RY*(14) C 3 s( 4.03%)p 7.27( 29.28%)d16.56( 66.69%) 88. (0.00001) RY*(15) C 3 s( 16.93%)p 2.67( 45.23%)d 2.24( 37.84%) 89. (0.00000) RY*(16) C 3 s( 88.12%)p 0.10( 8.51%)d 0.04( 3.37%) 90. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 18.21%)d 4.49( 81.79%) 91. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 7.39%)d12.53( 92.61%) 92. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 93.99%)d 0.06( 6.01%) 93. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 69.40%)d 0.44( 30.60%) 94. (0.00001) RY*(21) C 3 s( 0.77%)p96.31( 74.26%)d32.38( 24.97%) 95. (0.00000) RY*(22) C 3 s( 0.61%)p19.87( 12.09%)d99.99( 87.31%) 96. (0.00599) RY*( 1) C 4 s( 0.61%)p99.99( 88.07%)d18.48( 11.31%) -0.0000 0.0194 0.0731 0.0194 0.0047 -0.0095 -0.2708 -0.0227 0.0504 0.0269 -0.8929 0.0758 -0.0243 -0.0000 -0.0000 -0.0000 -0.0000 -0.0073 0.0347 -0.0000 -0.0000 -0.0000 -0.0000 0.1630 -0.2847 -0.0625 0.0185 97. (0.00280) RY*( 2) C 4 s( 0.46%)p99.99( 97.16%)d 5.24( 2.39%) 0.0000 0.0098 0.0660 0.0068 -0.0078 0.0436 0.9347 -0.1464 -0.1273 0.0037 -0.2337 0.0297 -0.0534 0.0000 0.0000 0.0000 0.0000 -0.0543 0.0963 0.0000 0.0000 0.0000 0.0000 0.0676 -0.0809 -0.0231 -0.0017 98. (0.00087) RY*( 3) C 4 s( 57.32%)p 0.13( 7.72%)d 0.61( 34.95%) 0.0000 0.0014 0.7550 -0.0543 0.0184 0.0087 -0.0610 0.0108 -0.0700 0.0151 0.2455 -0.0310 -0.0834 0.0000 0.0000 0.0000 0.0000 -0.0417 -0.0337 0.0000 0.0000 0.0000 0.0000 0.5224 -0.2565 0.0626 -0.0639 99. (0.00086) RY*( 4) C 4 s( 0.00%)p 1.00( 88.15%)d 0.13( 11.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9212 0.1376 0.1169 0.0000 0.0000 -0.0377 -0.0054 -0.3355 0.0666 0.0000 0.0000 0.0000 0.0000 100. (0.00042) RY*( 5) C 4 s( 17.39%)p 2.30( 40.04%)d 2.45( 42.57%) 0.0000 -0.0046 0.4096 0.0693 -0.0356 0.0212 0.0414 0.5636 -0.1908 0.0124 -0.1425 0.0960 -0.1206 0.0000 0.0000 0.0000 0.0000 -0.2094 -0.1889 0.0000 0.0000 0.0000 0.0000 -0.3900 0.3037 -0.2723 0.1663 101. (0.00041) RY*( 6) C 4 s( 0.00%)p 1.00( 4.90%)d19.41( 95.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.1223 0.1275 -0.1334 0.0000 0.0000 0.6576 0.5765 -0.3686 0.2245 0.0000 0.0000 0.0000 0.0000 102. (0.00022) RY*( 7) C 4 s( 4.03%)p13.05( 52.59%)d10.76( 43.38%) -0.0000 -0.0085 -0.0569 0.1895 0.0329 -0.0078 -0.0315 -0.1572 -0.5932 -0.0089 -0.0728 -0.3015 0.2281 -0.0000 -0.0000 -0.0000 -0.0000 0.3777 -0.4745 -0.0000 -0.0000 -0.0000 -0.0000 0.1550 0.1219 -0.1637 0.0162 103. (0.00020) RY*( 8) C 4 s( 0.00%)p 1.00( 14.12%)d 6.08( 85.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.3067 -0.1800 0.1207 0.0000 0.0000 0.4673 0.1826 0.6800 -0.3804 0.0000 0.0000 0.0000 0.0000 104. (0.00011) RY*( 9) C 4 s( 33.00%)p 0.49( 16.22%)d 1.54( 50.78%) 0.0000 -0.0168 -0.3341 0.4665 0.0217 0.0100 0.0550 0.3422 0.1687 -0.0222 0.0858 0.0292 -0.0698 0.0000 0.0000 0.0000 0.0000 -0.1908 0.0156 0.0000 0.0000 0.0000 0.0000 0.5671 0.0554 -0.3803 0.0425 105. (0.00010) RY*(10) C 4 s( 44.69%)p 0.47( 20.98%)d 0.77( 34.32%) -0.0000 0.0200 0.1122 0.6570 -0.0484 -0.0051 0.0056 -0.0059 0.1012 0.0101 -0.0683 -0.1653 -0.4091 0.0000 0.0000 0.0000 0.0000 0.1669 -0.0241 0.0000 0.0000 0.0000 0.0000 -0.1601 0.0780 0.4456 -0.2908 106. (0.00005) RY*(11) C 4 s( 10.26%)p 1.03( 10.59%)d 7.71( 79.14%) 107. (0.00003) RY*(12) C 4 s( 3.24%)p19.41( 62.82%)d10.49( 33.95%) 108. (0.00001) RY*(13) C 4 s( 3.67%)p10.29( 37.75%)d15.97( 58.58%) 109. (0.00001) RY*(14) C 4 s( 10.75%)p 6.68( 71.86%)d 1.62( 17.39%) 110. (0.00001) RY*(15) C 4 s( 6.26%)p 2.42( 15.15%)d12.55( 78.59%) 111. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 112. (0.00000) RY*(17) C 4 s( 99.06%)p 0.00( 0.23%)d 0.01( 0.72%) 113. (0.00001) RY*(18) C 4 s( 7.83%)p 9.74( 76.27%)d 2.03( 15.90%) 114. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 97.96%)d 0.02( 2.04%) 115. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 91.57%)d 0.09( 8.43%) 116. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 2.90%)d33.50( 97.10%) 117. (0.00000) RY*(22) C 4 s( 1.56%)p 1.74( 2.70%)d61.52( 95.74%) 118. (0.00694) RY*( 1) C 5 s( 1.81%)p53.48( 96.62%)d 0.87( 1.57%) -0.0000 0.0413 0.1272 0.0045 -0.0129 -0.0136 -0.4099 -0.0522 0.0406 -0.0224 -0.8889 0.0426 0.0330 -0.0000 -0.0000 -0.0000 -0.0000 0.0778 -0.0373 -0.0000 -0.0000 -0.0000 -0.0000 0.0053 -0.0797 -0.0379 -0.0213 119. (0.00307) RY*( 2) C 5 s( 2.23%)p35.61( 79.55%)d 8.15( 18.21%) 0.0000 -0.0128 0.1326 0.0676 -0.0057 -0.0094 0.7867 -0.1685 0.0094 -0.0054 -0.3704 0.0771 0.0701 0.0000 0.0000 0.0000 0.0000 -0.1080 0.2659 0.0000 0.0000 0.0000 0.0000 0.0287 0.0960 0.2174 0.2060 120. (0.00175) RY*( 3) C 5 s( 21.86%)p 1.38( 30.07%)d 2.20( 48.07%) -0.0000 0.0146 0.4471 0.1315 0.0339 -0.0100 -0.2043 0.0914 0.0572 -0.0191 0.0880 -0.4786 0.1004 0.0000 0.0000 0.0000 0.0000 0.1752 0.1268 0.0000 0.0000 0.0000 0.0000 -0.2793 0.4371 0.2756 0.2981 121. (0.00138) RY*( 4) C 5 s( 0.00%)p 1.00( 13.99%)d 6.15( 86.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.1407 -0.3372 -0.0797 0.0000 0.0000 0.8135 0.0487 0.4207 -0.1377 0.0000 0.0000 0.0000 0.0000 122. (0.00115) RY*( 5) C 5 s( 1.70%)p26.63( 45.24%)d31.23( 53.06%) 0.0000 0.0177 0.0211 0.1166 -0.0514 -0.0191 -0.3095 -0.3569 0.2556 0.0063 0.1738 0.2867 -0.2261 0.0000 0.0000 0.0000 0.0000 0.0278 0.5641 0.0000 0.0000 0.0000 0.0000 0.0726 -0.2833 0.2580 0.2438 123. (0.00068) RY*( 6) C 5 s( 39.21%)p 0.09( 3.65%)d 1.46( 57.14%) 0.0000 -0.0025 0.6138 -0.1238 0.0023 -0.0150 0.0421 -0.0645 0.0313 -0.0058 0.0942 0.1021 -0.1002 -0.0000 -0.0000 -0.0000 -0.0000 -0.3555 -0.4081 -0.0000 -0.0000 -0.0000 -0.0000 -0.2369 -0.4538 0.0661 0.1101 124. (0.00047) RY*( 7) C 5 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0346 -0.0081 -0.0150 0.0000 0.0000 -0.4874 0.1199 0.8039 -0.3165 0.0000 0.0000 0.0000 0.0000 125. (0.00031) RY*( 8) C 5 s( 0.00%)p 1.00( 82.83%)d 0.21( 17.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.8791 -0.1724 0.1600 0.0000 0.0000 0.0613 -0.2979 0.0097 -0.2812 0.0000 0.0000 0.0000 0.0000 126. (0.00030) RY*( 9) C 5 s( 10.55%)p 0.58( 6.10%)d 7.90( 83.35%) 0.0000 0.0140 -0.2272 0.2282 0.0397 -0.0056 -0.1863 0.1381 0.0366 0.0062 -0.0292 0.0274 0.0647 -0.0000 -0.0000 -0.0000 -0.0000 -0.6156 -0.2448 -0.0000 -0.0000 -0.0000 -0.0000 0.3860 0.2069 0.3150 0.3219 127. (0.00019) RY*(10) C 5 s( 32.41%)p 0.33( 10.78%)d 1.75( 56.81%) 0.0000 -0.0056 0.3931 -0.3744 -0.1714 -0.0074 -0.0300 -0.2550 0.0977 0.0042 0.0647 -0.1591 -0.0519 0.0000 0.0000 0.0000 0.0000 -0.0751 0.0690 0.0000 0.0000 0.0000 0.0000 0.6566 0.2447 -0.1720 -0.1927 128. (0.00010) RY*(11) C 5 s( 33.50%)p 0.62( 20.72%)d 1.37( 45.78%) 0.0000 -0.0112 0.0438 0.5319 -0.2238 -0.0162 -0.0346 -0.2932 -0.2182 -0.0093 -0.0094 -0.2225 -0.1500 -0.0000 -0.0000 -0.0000 -0.0000 -0.4124 0.1772 -0.0000 -0.0000 -0.0000 -0.0000 -0.1906 0.0716 -0.4171 -0.2023 129. (0.00005) RY*(12) C 5 s( 21.83%)p 2.96( 64.56%)d 0.62( 13.61%) 130. (0.00003) RY*(13) C 5 s( 19.21%)p 1.54( 29.66%)d 2.66( 51.13%) 131. (0.00001) RY*(14) C 5 s( 9.60%)p 7.59( 72.83%)d 1.83( 17.58%) 132. (0.00002) RY*(15) C 5 s( 7.97%)p10.59( 84.43%)d 0.95( 7.60%) 133. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 10.19%)d 8.81( 89.81%) 134. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 135. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 5.99%)d15.70( 94.01%) 136. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 137. (0.00000) RY*(20) C 5 s( 91.23%)p 0.06( 5.27%)d 0.04( 3.50%) 138. (0.00001) RY*(21) C 5 s( 0.04%)p99.99( 48.74%)d99.99( 51.22%) 139. (0.00000) RY*(22) C 5 s( 7.13%)p 0.24( 1.73%)d12.79( 91.14%) 140. (0.00579) RY*( 1) C 6 s( 0.73%)p99.99( 83.87%)d20.97( 15.39%) 0.0000 0.0169 0.0837 0.0065 0.0011 0.0162 -0.8991 0.0367 0.0127 -0.0259 0.1528 -0.0545 0.0388 -0.0000 -0.0000 -0.0000 -0.0000 0.1984 -0.2557 -0.0000 -0.0000 -0.0000 -0.0000 -0.1222 0.1800 -0.0425 0.0075 141. (0.00282) RY*( 2) C 6 s( 0.26%)p99.99( 98.19%)d 5.94( 1.55%) 0.0000 0.0141 0.0149 0.0467 -0.0009 0.0193 0.1967 0.0022 -0.0949 0.0355 0.9453 -0.1875 -0.0611 0.0000 0.0000 0.0000 0.0000 -0.0409 -0.0362 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0938 -0.0478 0.0132 142. (0.00104) RY*( 3) C 6 s( 67.88%)p 0.11( 7.35%)d 0.36( 24.77%) 0.0000 0.0019 0.8209 -0.0642 0.0274 0.0216 0.2387 -0.0113 -0.0905 0.0059 -0.0659 0.0285 -0.0502 0.0000 0.0000 0.0000 0.0000 0.3791 -0.2315 0.0000 0.0000 0.0000 0.0000 -0.2153 0.0153 0.0474 -0.0398 143. (0.00091) RY*( 4) C 6 s( 0.00%)p 1.00( 73.52%)d 0.36( 26.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.8345 0.1790 0.0809 0.0000 0.0000 -0.4604 0.1196 0.1748 -0.0889 0.0000 0.0000 0.0000 0.0000 144. (0.00049) RY*( 5) C 6 s( 0.00%)p 1.00( 12.73%)d 6.85( 87.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 -0.1996 0.2368 -0.1768 0.0000 0.0000 0.0315 0.4842 0.7203 0.3441 0.0000 0.0000 0.0000 0.0000 145. (0.00027) RY*( 6) C 6 s( 22.80%)p 1.43( 32.53%)d 1.96( 44.67%) 0.0000 0.0061 0.3961 0.2609 0.0550 0.0243 -0.1334 0.3992 0.0745 -0.0001 0.0934 0.2429 0.2725 -0.0000 -0.0000 -0.0000 -0.0000 -0.5483 -0.0315 -0.0000 -0.0000 -0.0000 -0.0000 0.2212 -0.3090 -0.0165 0.0195 146. (0.00024) RY*( 7) C 6 s( 7.76%)p 8.47( 65.77%)d 3.41( 26.47%) -0.0000 -0.0123 -0.0317 0.2756 -0.0228 -0.0039 -0.1172 -0.0637 -0.3120 0.0087 0.0526 0.3909 -0.6220 -0.0000 -0.0000 -0.0000 -0.0000 0.1464 0.1168 -0.0000 -0.0000 -0.0000 -0.0000 0.0122 -0.3892 -0.2721 0.0625 147. (0.00019) RY*( 8) C 6 s( 0.00%)p 1.00( 46.11%)d 1.17( 53.89%) 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 -0.0017 -0.4033 0.5287 -0.1373 0.0000 0.0000 -0.5793 0.2128 -0.3340 -0.2155 0.0000 0.0000 0.0000 0.0000 148. (0.00014) RY*( 9) C 6 s( 40.28%)p 0.81( 32.52%)d 0.68( 27.20%) 0.0000 0.0010 -0.1874 0.6063 -0.0124 -0.0059 0.1009 0.1896 -0.2414 0.0122 -0.0241 0.1525 0.4435 0.0000 0.0000 0.0000 0.0000 0.2735 0.1223 0.0000 0.0000 0.0000 0.0000 -0.3902 0.1320 -0.0053 -0.1123 149. (0.00009) RY*(10) C 6 s( 7.18%)p 5.84( 41.94%)d 7.09( 50.88%) 150. (0.00006) RY*(11) C 6 s( 5.37%)p 3.31( 17.76%)d14.31( 76.86%) 151. (0.00004) RY*(12) C 6 s( 8.07%)p 5.70( 45.95%)d 5.70( 45.98%) 152. (0.00002) RY*(13) C 6 s( 5.00%)p 3.56( 17.80%)d15.44( 77.20%) 153. (0.00001) RY*(14) C 6 s( 33.34%)p 1.60( 53.37%)d 0.40( 13.29%) 154. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 59.32%)d 0.69( 40.68%) 155. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 7.97%)d11.54( 92.03%) 156. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 157. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 1.97%)d49.67( 98.03%) 158. (0.00001) RY*(19) C 6 s( 0.66%)p44.48( 29.54%)d99.99( 69.79%) 159. (0.00001) RY*(20) C 6 s( 10.11%)p 6.36( 64.32%)d 2.53( 25.57%) 160. (0.00000) RY*(21) C 6 s( 90.17%)p 0.07( 6.54%)d 0.04( 3.29%) 161. (0.00000) RY*(22) C 6 s( 0.50%)p 5.41( 2.72%)d99.99( 96.78%) 162. (0.00595) RY*( 1) C 7 s( 0.46%)p99.99( 90.42%)d19.91( 9.12%) -0.0000 0.0214 0.0516 0.0381 -0.0031 -0.0026 0.0939 0.0299 -0.0064 -0.0316 0.9424 -0.0712 0.0166 -0.0000 -0.0000 -0.0000 -0.0000 -0.0266 0.0223 -0.0000 -0.0000 0.0000 0.0000 0.0883 -0.2865 -0.0048 -0.0096 163. (0.00225) RY*( 2) C 7 s( 0.62%)p99.99( 98.47%)d 1.47( 0.91%) 0.0000 0.0097 0.0733 0.0210 -0.0170 -0.0418 -0.9670 0.1457 0.1332 -0.0041 0.0845 0.0008 0.0425 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0802 0.0000 0.0000 -0.0000 -0.0000 0.0400 0.0135 -0.0246 0.0053 164. (0.00080) RY*( 3) C 7 s( 34.97%)p 0.19( 6.58%)d 1.67( 58.45%) -0.0000 0.0007 0.5873 -0.0537 0.0439 0.0015 0.0591 0.0837 0.0157 -0.0048 -0.2052 0.0812 0.0797 0.0000 0.0000 0.0000 0.0000 0.1136 -0.0431 0.0000 0.0000 -0.0000 -0.0000 0.6544 -0.3758 0.0047 -0.0140 165. (0.00075) RY*( 4) C 7 s( 0.00%)p 1.00( 76.30%)d 0.31( 23.70%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0092 0.8503 0.1950 0.0438 0.0000 0.0000 -0.1911 -0.1468 0.4025 -0.1300 -0.0000 -0.0000 0.0000 -0.0000 166. (0.00048) RY*( 5) C 7 s( 0.00%)p 1.00( 6.61%)d14.12( 93.39%) 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 -0.0088 0.1882 -0.0696 0.1606 0.0000 0.0000 0.7900 0.5276 0.1702 -0.0486 -0.0000 -0.0000 0.0000 -0.0000 167. (0.00045) RY*( 6) C 7 s( 36.35%)p 0.57( 20.55%)d 1.19( 43.10%) -0.0000 0.0085 0.5989 -0.0683 -0.0108 -0.0153 -0.0163 -0.3230 0.2070 -0.0223 0.0823 -0.1511 0.1665 -0.0000 -0.0000 -0.0000 -0.0000 0.0728 -0.4515 -0.0000 -0.0000 0.0000 0.0000 -0.4042 0.2097 0.1082 -0.0533 168. (0.00030) RY*( 7) C 7 s( 8.82%)p 2.81( 24.78%)d 7.53( 66.39%) -0.0000 0.0100 0.2719 -0.1069 0.0524 -0.0138 0.0033 -0.0209 -0.3675 -0.0106 -0.0616 -0.2512 0.2124 -0.0000 0.0000 0.0000 0.0000 -0.6335 0.4416 -0.0000 -0.0000 0.0000 0.0000 -0.1440 -0.0357 0.1930 -0.0911 169. (0.00017) RY*( 8) C 7 s( 32.27%)p 1.06( 34.08%)d 1.04( 33.65%) 0.0000 -0.0130 -0.0782 0.5602 -0.0506 -0.0165 -0.0595 -0.4858 -0.1638 0.0125 0.0112 0.0191 0.2711 0.0000 0.0000 0.0000 0.0000 -0.2445 -0.1454 0.0000 0.0000 -0.0000 -0.0000 0.2776 0.1397 -0.3821 0.1142 170. (0.00015) RY*( 9) C 7 s( 0.00%)p 1.00( 20.05%)d 3.99( 79.95%) -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 0.0123 -0.3991 0.0467 -0.1971 -0.0000 -0.0000 0.2072 -0.3580 0.6769 -0.4126 0.0000 0.0000 -0.0000 0.0000 171. (0.00013) RY*(10) C 7 s( 37.76%)p 0.26( 9.65%)d 1.39( 52.59%) -0.0000 0.0219 -0.0550 0.6088 0.0594 -0.0012 0.0448 0.1158 0.2803 -0.0055 -0.0340 0.0269 -0.0248 0.0000 0.0000 0.0000 0.0000 -0.0957 -0.0260 0.0000 0.0000 -0.0000 -0.0000 0.0623 0.0019 0.6076 -0.3782 172. (0.00009) RY*(11) C 7 s( 24.06%)p 2.43( 58.51%)d 0.72( 17.43%) 173. (0.00003) RY*(12) C 7 s( 3.64%)p 6.34( 23.07%)d20.15( 73.29%) 174. (0.00003) RY*(13) C 7 s( 18.32%)p 3.43( 62.81%)d 1.03( 18.87%) 175. (0.00001) RY*(14) C 7 s( 2.75%)p28.56( 78.44%)d 6.85( 18.81%) 176. (0.00002) RY*(15) C 7 s( 12.14%)p 3.65( 44.31%)d 3.59( 43.55%) 177. (0.00001) RY*(16) C 7 s( 0.00%)p 1.00( 3.70%)d26.04( 96.30%) 178. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 97.41%)d 0.03( 2.59%) 179. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 180. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 95.62%)d 0.05( 4.38%) 181. (0.00000) RY*(20) C 7 s( 10.08%)p 3.30( 33.28%)d 5.62( 56.64%) 182. (0.00000) RY*(21) C 7 s( 76.51%)p 0.16( 12.24%)d 0.15( 11.25%) 183. (0.00000) RY*(22) C 7 s( 1.39%)p 2.10( 2.93%)d68.73( 95.68%) 184. (0.00075) RY*( 1) H 8 s( 99.98%)p 0.00( 0.02%) -0.0016 0.9999 0.0018 -0.0125 -0.0012 0.0000 185. (0.00020) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 186. (0.00016) RY*( 3) H 8 s( 87.16%)p 0.15( 12.84%) 0.0066 -0.0014 0.9335 -0.0087 0.3583 0.0000 187. (0.00004) RY*( 4) H 8 s( 12.88%)p 6.76( 87.12%) 188. (0.00004) RY*( 5) H 8 s( 0.02%)p99.99( 99.98%) 189. (0.00109) RY*( 1) H 9 s( 99.98%)p 0.00( 0.02%) -0.0011 0.9999 0.0011 0.0052 0.0145 0.0000 190. (0.00024) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 191. (0.00016) RY*( 3) H 9 s( 87.68%)p 0.14( 12.32%) 0.0066 -0.0021 0.9363 -0.2991 0.1838 0.0000 192. (0.00004) RY*( 4) H 9 s( 3.10%)p31.23( 96.90%) 193. (0.00004) RY*( 5) H 9 s( 9.29%)p 9.77( 90.71%) 194. (0.00232) RY*( 1) O 10 s( 1.27%)p76.22( 96.48%)d 1.78( 2.26%) 0.0000 0.0080 -0.0155 0.1111 0.0017 -0.0037 -0.4209 -0.0386 0.0479 -0.0005 0.8840 -0.0183 -0.0455 0.0000 0.0000 0.0000 0.0000 -0.0264 -0.0754 0.0000 0.0000 0.0000 0.0000 0.0400 0.1201 -0.0076 -0.0108 195. (0.00176) RY*( 2) O 10 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 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 -0.0113 0.9518 -0.1252 0.0500 0.0000 0.0000 -0.2420 -0.0968 -0.0601 -0.0657 0.0000 0.0000 0.0000 0.0000 196. (0.00034) RY*( 3) O 10 s( 0.68%)p81.73( 55.64%)d64.17( 43.68%) 0.0000 -0.0139 0.0741 0.0226 -0.0249 -0.0291 -0.5301 -0.3681 -0.0303 0.0110 -0.2865 -0.2346 0.0294 -0.0000 -0.0000 -0.0000 -0.0000 0.0688 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 0.5565 -0.0707 -0.3392 0.0471 197. (0.00023) RY*( 4) O 10 s( 5.36%)p 3.85( 20.60%)d13.82( 74.04%) -0.0000 -0.0086 -0.1132 0.2016 0.0059 0.0262 0.3861 0.1403 -0.1008 0.0302 0.1541 -0.0105 0.0407 0.0000 0.0000 0.0000 0.0000 -0.3985 0.0271 0.0000 0.0000 0.0000 0.0000 0.7027 -0.1794 0.2210 -0.0781 198. (0.00017) RY*( 5) O 10 s( 63.14%)p 0.12( 7.89%)d 0.46( 28.97%) 0.0000 0.0068 -0.5553 0.5683 0.0066 -0.0345 -0.1093 0.0880 -0.1331 0.0064 -0.1157 -0.0680 -0.1491 0.0000 0.0000 0.0000 0.0000 0.4827 -0.0382 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0212 0.2319 -0.0318 199. (0.00008) RY*( 6) O 10 s( 0.00%)p 1.00( 1.14%)d87.06( 98.86%) 200. (0.00004) RY*( 7) O 10 s( 11.46%)p 6.89( 78.95%)d 0.84( 9.59%) 201. (0.00002) RY*( 8) O 10 s( 17.33%)p 3.78( 65.54%)d 0.99( 17.13%) 202. (0.00001) RY*( 9) O 10 s( 4.67%)p18.77( 87.58%)d 1.66( 7.75%) 203. (0.00001) RY*(10) O 10 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 204. (0.00000) RY*(11) O 10 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.00%) 205. (0.00000) RY*(12) O 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 206. (0.00000) RY*(13) O 10 s( 5.62%)p 7.46( 41.93%)d 9.34( 52.46%) 207. (0.00000) RY*(14) O 10 s( 0.12%)p 5.88( 0.70%)d99.99( 99.18%) 208. (0.00000) RY*(15) O 10 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 209. (0.00000) RY*(16) O 10 s( 0.00%)p 1.00( 1.18%)d83.86( 98.82%) 210. (0.00000) RY*(17) O 10 s( 25.16%)p 1.73( 43.45%)d 1.25( 31.39%) 211. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 212. (0.00001) RY*(19) O 10 s( 57.66%)p 0.23( 13.43%)d 0.50( 28.90%) 213. (0.00000) RY*(20) O 10 s( 0.00%)p 1.00( 3.66%)d26.30( 96.34%) 214. (0.00001) RY*(21) O 10 s( 7.64%)p10.94( 83.64%)d 1.14( 8.71%) 215. (0.00000) RY*(22) O 10 s( 0.12%)p 9.00( 1.05%)d99.99( 98.84%) 216. (0.00077) RY*( 1) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 217. (0.00074) RY*( 2) H 11 s( 78.13%)p 0.28( 21.87%) -0.0053 0.8832 0.0336 0.4261 0.1927 0.0000 218. (0.00048) RY*( 3) H 11 s( 88.91%)p 0.12( 11.09%) 0.0049 -0.1057 0.9369 -0.0052 0.3330 0.0000 219. (0.00025) RY*( 4) H 11 s( 24.56%)p 3.07( 75.44%) -0.0030 0.4210 0.2615 -0.6165 -0.6118 -0.0000 220. (0.00001) RY*( 5) H 11 s( 8.44%)p10.84( 91.56%) 221. (0.00086) RY*( 1) H 12 s( 99.98%)p 0.00( 0.02%) -0.0011 0.9999 0.0017 -0.0119 -0.0048 0.0000 222. (0.00022) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 223. (0.00017) RY*( 3) H 12 s( 86.67%)p 0.15( 13.33%) 0.0068 -0.0036 0.9310 -0.0221 -0.3644 0.0000 224. (0.00004) RY*( 4) H 12 s( 13.33%)p 6.50( 86.67%) 225. (0.00004) RY*( 5) H 12 s( 0.06%)p99.99( 99.94%) 226. (0.00067) RY*( 1) H 13 s( 99.97%)p 0.00( 0.03%) -0.0018 0.9998 0.0007 -0.0090 0.0158 0.0000 227. (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 228. (0.00016) RY*( 3) H 13 s( 86.47%)p 0.16( 13.53%) 0.0068 0.0054 0.9298 0.3032 -0.2083 0.0000 229. (0.00005) RY*( 4) H 13 s( 1.51%)p65.28( 98.49%) 230. (0.00004) RY*( 5) H 13 s( 12.10%)p 7.26( 87.90%) 231. (0.00077) RY*( 1) H 14 s( 95.47%)p 0.05( 4.53%) -0.0030 0.9771 -0.0007 -0.1153 -0.1790 0.0000 232. (0.00011) RY*( 2) H 14 s( 55.47%)p 0.80( 44.53%) 0.0030 -0.0523 0.7429 -0.6540 0.1327 0.0000 233. (0.00010) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 234. (0.00007) RY*( 4) H 14 s( 37.50%)p 1.67( 62.50%) 235. (0.00002) RY*( 5) H 14 s( 11.59%)p 7.63( 88.41%) 236. (0.00081) RY*( 1) H 15 s( 96.87%)p 0.03( 3.13%) -0.0031 0.9842 0.0060 -0.1451 -0.0771 -0.0659 237. (0.00014) RY*( 2) H 15 s( 44.79%)p 1.23( 55.21%) 0.0003 -0.0948 0.6625 -0.5686 -0.3585 0.3167 238. (0.00010) RY*( 3) H 15 s( 2.32%)p42.14( 97.68%) 239. (0.00006) RY*( 4) H 15 s( 54.65%)p 0.83( 45.35%) 240. (0.00004) RY*( 5) H 15 s( 1.40%)p70.51( 98.60%) 241. (0.00081) RY*( 1) H 16 s( 96.87%)p 0.03( 3.13%) -0.0031 0.9842 0.0060 -0.1451 -0.0771 0.0659 242. (0.00014) RY*( 2) H 16 s( 44.79%)p 1.23( 55.21%) 0.0003 -0.0948 0.6625 -0.5686 -0.3585 -0.3167 243. (0.00010) RY*( 3) H 16 s( 2.32%)p42.14( 97.68%) 244. (0.00006) RY*( 4) H 16 s( 54.65%)p 0.83( 45.35%) 245. (0.00004) RY*( 5) H 16 s( 1.40%)p70.51( 98.60%) 246. (0.01628) BD*( 1) C 1 - C 2 ( 50.93%) 0.7136* C 1 s( 30.58%)p 2.27( 69.32%)d 0.00( 0.10%) 0.0003 0.5527 0.0182 0.0019 0.0002 -0.7314 0.0097 0.0129 0.0008 -0.3973 0.0047 0.0083 0.0010 -0.0000 -0.0000 0.0000 0.0000 0.0224 -0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0153 -0.0010 -0.0162 0.0005 ( 49.07%) -0.7005* C 2 s( 31.52%)p 2.17( 68.44%)d 0.00( 0.05%) -0.0001 0.5614 0.0022 -0.0038 -0.0009 0.7259 0.0057 -0.0067 -0.0027 0.3966 0.0002 -0.0033 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0060 0.0110 0.0000 0.0000 0.0000 -0.0000 0.0034 0.0070 -0.0156 0.0009 247. (0.00401) BD*( 1) C 1 - H 14 ( 39.89%) 0.6316* C 1 s( 23.35%)p 3.28( 76.57%)d 0.00( 0.08%) 0.0001 -0.4832 0.0040 0.0009 0.0001 0.1072 0.0179 -0.0030 0.0005 -0.8682 -0.0044 -0.0044 0.0006 0.0000 0.0000 -0.0000 -0.0000 0.0109 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0208 0.0046 0.0154 0.0002 ( 60.11%) -0.7753* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0003 -0.0018 0.0154 -0.0000 248. (0.00966) BD*( 1) C 1 - H 15 ( 39.65%) 0.6297* C 1 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) 0.0001 -0.4799 0.0066 0.0003 -0.0000 -0.4751 0.0086 -0.0026 0.0007 0.2083 0.0132 -0.0003 0.0001 -0.7066 -0.0052 -0.0032 -0.0019 0.0056 0.0021 -0.0218 -0.0015 0.0123 -0.0006 -0.0037 -0.0006 -0.0143 -0.0020 ( 60.35%) -0.7769* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0001 0.0085 -0.0032 0.0122 249. (0.00966) BD*( 1) C 1 - H 16 ( 39.65%) 0.6297* C 1 s( 23.04%)p 3.34( 76.87%)d 0.00( 0.09%) 0.0001 -0.4799 0.0066 0.0003 -0.0000 -0.4751 0.0086 -0.0026 0.0007 0.2083 0.0132 -0.0003 0.0001 0.7066 0.0052 0.0032 0.0019 0.0056 0.0021 0.0218 0.0015 -0.0123 0.0006 -0.0037 -0.0006 -0.0143 -0.0020 ( 60.35%) -0.7769* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0001 0.0085 -0.0032 -0.0122 250. (0.02434) BD*( 1) C 2 - C 3 ( 49.51%) 0.7036* C 2 s( 33.94%)p 1.94( 65.98%)d 0.00( 0.08%) -0.0000 -0.5826 0.0015 -0.0017 -0.0005 0.0070 0.0221 -0.0009 -0.0004 0.8119 -0.0074 -0.0080 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0137 0.0141 0.0191 0.0004 ( 50.49%) -0.7106* C 3 s( 36.24%)p 1.76( 63.65%)d 0.00( 0.11%) -0.0001 -0.6020 0.0048 -0.0023 -0.0009 -0.0518 0.0283 -0.0021 0.0025 -0.7954 0.0101 0.0144 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0054 -0.0037 0.0000 0.0000 -0.0000 -0.0000 0.0176 0.0096 0.0253 -0.0033 251. (0.02318) BD*( 1) C 2 - C 7 ( 49.55%) 0.7040* C 2 s( 34.43%)p 1.90( 65.50%)d 0.00( 0.07%) -0.0000 -0.5868 0.0020 -0.0021 -0.0004 0.6871 0.0058 -0.0073 -0.0013 -0.4269 0.0232 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0109 0.0129 -0.0000 -0.0000 -0.0000 0.0000 -0.0096 -0.0060 0.0171 0.0014 ( 50.45%) -0.7102* C 7 s( 36.53%)p 1.73( 63.36%)d 0.00( 0.11%) -0.0001 -0.6044 0.0040 -0.0017 -0.0013 -0.6980 0.0256 0.0101 0.0003 0.3810 0.0191 -0.0096 0.0033 0.0000 0.0000 0.0000 0.0000 0.0182 0.0072 0.0000 0.0000 -0.0000 -0.0000 -0.0027 -0.0076 0.0254 -0.0029 252. (0.35162) BD*( 2) C 2 - C 7 ( 49.35%) 0.7025* C 2 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 -0.9996 -0.0102 -0.0170 -0.0066 -0.0000 0.0000 0.0166 0.0073 0.0033 -0.0033 0.0000 -0.0000 -0.0000 0.0000 ( 50.65%) -0.7117* C 7 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 -0.0148 -0.0189 -0.0024 0.0000 0.0000 -0.0095 -0.0031 0.0137 0.0042 -0.0000 -0.0000 0.0000 -0.0000 253. (0.01282) BD*( 1) C 3 - C 4 ( 50.21%) 0.7086* C 3 s( 35.74%)p 1.79( 64.14%)d 0.00( 0.11%) -0.0000 0.5976 -0.0172 -0.0021 -0.0002 -0.6878 -0.0050 0.0126 -0.0026 -0.4077 0.0445 0.0020 0.0010 0.0000 0.0000 0.0000 0.0000 0.0108 0.0103 -0.0000 -0.0000 0.0000 0.0000 0.0139 0.0041 -0.0262 0.0043 ( 49.79%) -0.7056* C 4 s( 36.60%)p 1.73( 63.28%)d 0.00( 0.11%) -0.0001 0.6046 -0.0218 -0.0003 -0.0007 0.7039 -0.0335 -0.0084 0.0007 0.3681 0.0243 -0.0100 0.0027 0.0000 0.0000 0.0000 0.0000 0.0197 0.0080 0.0000 0.0000 0.0000 0.0000 0.0013 0.0072 -0.0252 0.0023 254. (0.32796) BD*( 2) C 3 - C 4 ( 51.62%) 0.7185* 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 0.9994 0.0180 0.0221 0.0012 0.0000 0.0000 -0.0153 -0.0069 0.0018 -0.0033 0.0000 0.0000 0.0000 0.0000 ( 48.38%) -0.6955* C 4 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 0.9994 0.0210 0.0194 0.0011 0.0000 0.0000 0.0031 0.0066 0.0175 0.0033 0.0000 0.0000 0.0000 0.0000 255. (0.01423) BD*( 1) C 3 - H 13 ( 39.83%) 0.6311* C 3 s( 27.88%)p 2.59( 72.08%)d 0.00( 0.04%) 0.0004 -0.5277 -0.0184 0.0005 0.0007 -0.7223 -0.0133 -0.0001 0.0025 0.4460 0.0028 0.0010 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0114 0.0000 0.0000 -0.0000 -0.0000 -0.0073 -0.0045 0.0098 0.0029 ( 60.17%) -0.7757* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0009 0.0175 -0.0111 -0.0000 256. (0.02513) BD*( 1) C 4 - C 5 ( 50.61%) 0.7114* C 4 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.14%) 0.0001 0.5858 -0.0058 -0.0003 0.0014 -0.7076 0.0319 0.0076 -0.0003 0.3912 0.0214 -0.0113 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0053 0.0065 -0.0281 0.0032 ( 49.39%) -0.7028* C 5 s( 37.21%)p 1.69( 62.74%)d 0.00( 0.05%) -0.0000 0.6100 0.0035 -0.0000 -0.0002 0.6551 0.0203 -0.0113 0.0006 -0.4442 0.0208 0.0008 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0077 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0059 -0.0110 -0.0005 257. (0.01270) BD*( 1) C 4 - H 12 ( 39.14%) 0.6256* C 4 s( 28.96%)p 2.45( 71.00%)d 0.00( 0.04%) -0.0003 0.5376 0.0223 0.0006 -0.0006 -0.0209 -0.0050 0.0019 0.0009 -0.8423 -0.0072 -0.0002 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.0126 -0.0121 -0.0021 ( 60.86%) -0.7801* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0010 0.0017 0.0209 -0.0000 258. (0.02717) BD*( 1) C 5 - C 6 ( 49.65%) 0.7046* C 5 s( 38.02%)p 1.63( 61.92%)d 0.00( 0.06%) -0.0001 -0.6166 -0.0075 0.0011 -0.0002 0.0423 -0.0194 0.0022 -0.0006 -0.7855 -0.0009 0.0089 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0037 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0163 -0.0089 0.0141 0.0045 ( 50.35%) -0.7096* C 6 s( 34.77%)p 1.87( 65.09%)d 0.00( 0.14%) 0.0000 -0.5896 0.0043 0.0005 -0.0014 0.0528 -0.0350 0.0045 -0.0024 0.8040 -0.0166 -0.0127 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0043 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 0.0108 0.0283 -0.0027 259. (0.38727) BD*( 2) C 5 - C 6 ( 53.63%) 0.7323* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0203 0.0171 0.0069 0.0000 0.0000 0.0111 0.0052 0.0181 0.0009 0.0000 0.0000 0.0000 0.0000 ( 46.37%) -0.6809* 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 0.9993 0.0241 0.0183 0.0030 0.0000 0.0000 0.0083 0.0017 -0.0177 -0.0030 0.0000 0.0000 0.0000 0.0000 260. (0.02516) BD*( 1) C 5 - O 10 ( 67.07%) 0.8189* C 5 s( 24.50%)p 3.08( 75.38%)d 0.00( 0.12%) -0.0001 0.4946 -0.0205 0.0017 -0.0004 -0.7532 0.0301 0.0113 0.0039 -0.4293 0.0319 0.0042 0.0063 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0164 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0023 -0.0213 -0.0024 ( 32.93%) -0.5739* O 10 s( 34.42%)p 1.90( 65.33%)d 0.01( 0.25%) 0.0000 0.5866 -0.0082 -0.0048 -0.0000 0.6831 -0.0095 -0.0044 0.0008 0.4318 -0.0057 -0.0073 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0411 0.0026 0.0000 0.0000 0.0000 0.0000 0.0029 0.0006 -0.0286 -0.0010 261. (0.01463) BD*( 1) C 6 - C 7 ( 49.56%) 0.7040* C 6 s( 36.75%)p 1.72( 63.13%)d 0.00( 0.12%) 0.0002 -0.6058 0.0213 0.0008 0.0003 -0.6858 -0.0021 0.0130 -0.0026 -0.3991 0.0383 0.0010 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0095 -0.0103 -0.0000 -0.0000 -0.0000 -0.0000 -0.0175 -0.0039 0.0258 -0.0019 ( 50.44%) -0.7102* C 7 s( 35.36%)p 1.82( 64.52%)d 0.00( 0.11%) 0.0000 -0.5944 0.0190 0.0023 0.0004 0.7139 -0.0369 -0.0080 0.0004 0.3650 0.0276 -0.0099 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0082 0.0000 0.0000 -0.0000 -0.0000 -0.0035 -0.0075 0.0264 -0.0042 262. (0.01378) BD*( 1) C 6 - H 9 ( 39.96%) 0.6321* C 6 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0003 0.5319 0.0210 0.0010 -0.0012 -0.7244 -0.0128 0.0011 0.0029 0.4371 -0.0090 0.0016 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.0112 -0.0000 -0.0000 -0.0000 -0.0000 0.0032 0.0073 -0.0135 -0.0013 ( 60.04%) -0.7749* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0010 0.0180 -0.0115 -0.0000 263. (0.01438) BD*( 1) C 7 - H 8 ( 39.83%) 0.6311* C 7 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.04%) 0.0004 -0.5286 -0.0184 -0.0003 0.0010 -0.0058 -0.0032 0.0010 0.0006 -0.8483 -0.0128 0.0003 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0007 0.0000 0.0000 -0.0000 -0.0000 0.0137 0.0119 0.0095 0.0031 ( 60.17%) -0.7757* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0009 0.0001 0.0209 -0.0000 264. (0.00705) BD*( 1) O 10 - H 11 ( 26.17%) 0.5116* O 10 s( 20.78%)p 3.79( 78.86%)d 0.02( 0.36%) 0.0002 -0.4559 -0.0002 -0.0034 0.0003 0.7187 -0.0286 0.0029 -0.0010 -0.5207 -0.0046 0.0023 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0462 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0224 -0.0032 0.0307 -0.0003 ( 73.83%) -0.8592* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0031 -0.0007 -0.0128 0.0155 -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 ( 1) C 1 - H 15 36.4 336.5 35.8 334.7 1.2 -- -- -- 4. BD ( 1) C 1 - H 16 143.6 336.5 144.2 334.7 1.2 -- -- -- 7. BD ( 2) C 2 - C 7 90.0 150.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 209.3 90.0 207.8 1.5 -- -- -- 9. BD ( 2) C 3 - C 4 90.0 209.3 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 149.0 -- -- -- 90.0 327.6 1.4 13. BD ( 1) C 5 - C 6 90.0 88.7 90.0 91.8 3.1 -- -- -- 14. BD ( 2) C 5 - C 6 90.0 88.7 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 5 - O 10 90.0 211.5 90.0 208.7 2.9 -- -- -- 16. BD ( 1) C 6 - C 7 90.0 28.5 -- -- -- 90.0 209.9 1.4 17. BD ( 1) C 6 - H 9 90.0 148.6 90.0 149.8 1.2 -- -- -- 19. BD ( 1) O 10 - H 11 90.0 141.1 90.0 143.0 1.9 -- -- -- 28. LP ( 1) O 10 -- -- 90.0 262.0 -- -- -- -- 29. LP ( 2) O 10 -- -- 0.0 0.0 -- -- -- -- 252. BD*( 2) C 2 - C 7 90.0 150.1 0.0 0.0 90.0 0.0 0.0 90.0 254. BD*( 2) C 3 - C 4 90.0 209.3 0.0 0.0 90.0 0.0 0.0 90.0 259. BD*( 2) C 5 - C 6 90.0 88.7 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 / 74. RY*( 1) C 3 1.45 1.92 0.047 1. BD ( 1) C 1 - C 2 /162. RY*( 1) C 7 1.28 1.94 0.045 1. BD ( 1) C 1 - C 2 /250. BD*( 1) C 2 - C 3 1.96 1.20 0.043 1. BD ( 1) C 1 - C 2 /251. BD*( 1) C 2 - C 7 2.06 1.21 0.045 1. BD ( 1) C 1 - C 2 /253. BD*( 1) C 3 - C 4 2.53 1.21 0.049 1. BD ( 1) C 1 - C 2 /261. BD*( 1) C 6 - C 7 2.58 1.19 0.050 2. BD ( 1) C 1 - H 14 / 53. RY*( 2) C 2 0.66 1.68 0.030 2. BD ( 1) C 1 - H 14 /250. BD*( 1) C 2 - C 3 4.43 1.08 0.062 3. BD ( 1) C 1 - H 15 / 54. RY*( 3) C 2 0.70 1.35 0.028 3. BD ( 1) C 1 - H 15 /251. BD*( 1) C 2 - C 7 2.00 1.08 0.042 3. BD ( 1) C 1 - H 15 /252. BD*( 2) C 2 - C 7 3.21 0.54 0.041 4. BD ( 1) C 1 - H 16 / 54. RY*( 3) C 2 0.70 1.35 0.028 4. BD ( 1) C 1 - H 16 /251. BD*( 1) C 2 - C 7 2.00 1.08 0.042 4. BD ( 1) C 1 - H 16 /252. BD*( 2) C 2 - C 7 3.21 0.54 0.041 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) C 1 1.20 1.39 0.037 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) C 4 0.78 1.99 0.035 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) C 4 2.32 1.84 0.059 5. BD ( 1) C 2 - C 3 /162. RY*( 1) C 7 1.24 2.00 0.045 5. BD ( 1) C 2 - C 3 /163. RY*( 2) C 7 0.70 1.78 0.032 5. BD ( 1) C 2 - C 3 /246. BD*( 1) C 1 - C 2 1.67 1.10 0.038 5. BD ( 1) C 2 - C 3 /247. BD*( 1) C 1 - H 14 0.75 1.09 0.026 5. BD ( 1) C 2 - C 3 /251. BD*( 1) C 2 - C 7 3.34 1.27 0.058 5. BD ( 1) C 2 - C 3 /253. BD*( 1) C 3 - C 4 3.11 1.27 0.056 5. BD ( 1) C 2 - C 3 /255. BD*( 1) C 3 - H 13 1.02 1.12 0.030 5. BD ( 1) C 2 - C 3 /257. BD*( 1) C 4 - H 12 2.29 1.12 0.045 5. BD ( 1) C 2 - C 3 /263. BD*( 1) C 7 - H 8 2.79 1.12 0.050 6. BD ( 1) C 2 - C 7 / 30. RY*( 1) C 1 0.79 1.40 0.030 6. BD ( 1) C 2 - C 7 / 74. RY*( 1) C 3 1.27 1.99 0.045 6. BD ( 1) C 2 - C 7 / 75. RY*( 2) C 3 0.55 1.86 0.029 6. BD ( 1) C 2 - C 7 /140. RY*( 1) C 6 0.68 1.99 0.033 6. BD ( 1) C 2 - C 7 /141. RY*( 2) C 6 2.09 1.77 0.055 6. BD ( 1) C 2 - C 7 /246. BD*( 1) C 1 - C 2 1.80 1.11 0.040 6. BD ( 1) C 2 - C 7 /250. BD*( 1) C 2 - C 3 3.39 1.27 0.059 6. BD ( 1) C 2 - C 7 /255. BD*( 1) C 3 - H 13 2.65 1.13 0.049 6. BD ( 1) C 2 - C 7 /261. BD*( 1) C 6 - C 7 3.21 1.26 0.057 6. BD ( 1) C 2 - C 7 /262. BD*( 1) C 6 - H 9 2.35 1.11 0.046 6. BD ( 1) C 2 - C 7 /263. BD*( 1) C 7 - H 8 1.10 1.13 0.032 7. BD ( 2) C 2 - C 7 / 31. RY*( 2) C 1 0.58 1.28 0.027 7. BD ( 2) C 2 - C 7 / 76. RY*( 3) C 3 1.48 1.14 0.040 7. BD ( 2) C 2 - C 7 /143. RY*( 4) C 6 1.38 0.72 0.031 7. BD ( 2) C 2 - C 7 /248. BD*( 1) C 1 - H 15 2.86 0.64 0.042 7. BD ( 2) C 2 - C 7 /249. BD*( 1) C 1 - H 16 2.86 0.64 0.042 7. BD ( 2) C 2 - C 7 /254. BD*( 2) C 3 - C 4 21.53 0.28 0.069 7. BD ( 2) C 2 - C 7 /259. BD*( 2) C 5 - C 6 18.74 0.27 0.065 8. BD ( 1) C 3 - C 4 / 52. RY*( 1) C 2 1.28 2.04 0.046 8. BD ( 1) C 3 - C 4 / 53. RY*( 2) C 2 1.24 1.88 0.043 8. BD ( 1) C 3 - C 4 /118. RY*( 1) C 5 1.92 1.89 0.054 8. BD ( 1) C 3 - C 4 /246. BD*( 1) C 1 - C 2 3.59 1.12 0.057 8. BD ( 1) C 3 - C 4 /250. BD*( 1) C 2 - C 3 3.40 1.27 0.059 8. BD ( 1) C 3 - C 4 /255. BD*( 1) C 3 - H 13 0.93 1.13 0.029 8. BD ( 1) C 3 - C 4 /256. BD*( 1) C 4 - C 5 2.70 1.26 0.052 8. BD ( 1) C 3 - C 4 /257. BD*( 1) C 4 - H 12 1.34 1.13 0.035 8. BD ( 1) C 3 - C 4 /260. BD*( 1) C 5 - O 10 3.93 1.04 0.057 9. BD ( 2) C 3 - C 4 /252. BD*( 2) C 2 - C 7 18.03 0.29 0.066 9. BD ( 2) C 3 - C 4 /259. BD*( 2) C 5 - C 6 21.93 0.28 0.071 10. BD ( 1) C 3 - H 13 / 52. RY*( 1) C 2 1.79 1.86 0.052 10. BD ( 1) C 3 - H 13 / 55. RY*( 4) C 2 0.53 2.91 0.035 10. BD ( 1) C 3 - H 13 / 96. RY*( 1) C 4 1.50 1.82 0.047 10. BD ( 1) C 3 - H 13 /250. BD*( 1) C 2 - C 3 0.78 1.09 0.026 10. BD ( 1) C 3 - H 13 /251. BD*( 1) C 2 - C 7 4.28 1.10 0.061 10. BD ( 1) C 3 - H 13 /253. BD*( 1) C 3 - C 4 0.63 1.09 0.023 10. BD ( 1) C 3 - H 13 /256. BD*( 1) C 4 - C 5 3.57 1.07 0.055 11. BD ( 1) C 4 - C 5 / 74. RY*( 1) C 3 1.05 2.00 0.041 11. BD ( 1) C 4 - C 5 / 75. RY*( 2) C 3 1.93 1.87 0.054 11. BD ( 1) C 4 - C 5 /140. RY*( 1) C 6 1.62 2.00 0.051 11. BD ( 1) C 4 - C 5 /194. RY*( 1) O 10 0.81 1.52 0.032 11. BD ( 1) C 4 - C 5 /253. BD*( 1) C 3 - C 4 2.81 1.28 0.054 11. BD ( 1) C 4 - C 5 /255. BD*( 1) C 3 - H 13 2.33 1.13 0.046 11. BD ( 1) C 4 - C 5 /257. BD*( 1) C 4 - H 12 0.96 1.13 0.029 11. BD ( 1) C 4 - C 5 /258. BD*( 1) C 5 - C 6 4.08 1.26 0.064 11. BD ( 1) C 4 - C 5 /262. BD*( 1) C 6 - H 9 2.42 1.11 0.047 11. BD ( 1) C 4 - C 5 /264. BD*( 1) O 10 - H 11 1.62 1.10 0.038 12. BD ( 1) C 4 - H 12 / 74. RY*( 1) C 3 1.29 1.81 0.043 12. BD ( 1) C 4 - H 12 / 78. RY*( 5) C 3 0.85 2.54 0.042 12. BD ( 1) C 4 - H 12 /119. RY*( 2) C 5 1.20 1.99 0.044 12. BD ( 1) C 4 - H 12 /250. BD*( 1) C 2 - C 3 3.68 1.09 0.057 12. BD ( 1) C 4 - H 12 /253. BD*( 1) C 3 - C 4 0.90 1.10 0.028 12. BD ( 1) C 4 - H 12 /256. BD*( 1) C 4 - C 5 0.58 1.08 0.022 12. BD ( 1) C 4 - H 12 /258. BD*( 1) C 5 - C 6 3.98 1.08 0.059 12. BD ( 1) C 4 - H 12 /260. BD*( 1) C 5 - O 10 1.01 0.85 0.026 13. BD ( 1) C 5 - C 6 / 96. RY*( 1) C 4 1.64 2.01 0.052 13. BD ( 1) C 5 - C 6 / 97. RY*( 2) C 4 0.57 1.86 0.029 13. BD ( 1) C 5 - C 6 /162. RY*( 1) C 7 1.08 2.03 0.042 13. BD ( 1) C 5 - C 6 /163. RY*( 2) C 7 1.82 1.80 0.051 13. BD ( 1) C 5 - C 6 /194. RY*( 1) O 10 0.53 1.53 0.025 13. BD ( 1) C 5 - C 6 /256. BD*( 1) C 4 - C 5 4.31 1.27 0.066 13. BD ( 1) C 5 - C 6 /257. BD*( 1) C 4 - H 12 2.08 1.14 0.044 13. BD ( 1) C 5 - C 6 /261. BD*( 1) C 6 - C 7 3.13 1.28 0.057 13. BD ( 1) C 5 - C 6 /262. BD*( 1) C 6 - H 9 0.98 1.13 0.030 13. BD ( 1) C 5 - C 6 /263. BD*( 1) C 7 - H 8 2.23 1.14 0.045 14. BD ( 2) C 5 - C 6 / 99. RY*( 4) C 4 1.36 0.71 0.030 14. BD ( 2) C 5 - C 6 /165. RY*( 4) C 7 0.53 0.86 0.021 14. BD ( 2) C 5 - C 6 /166. RY*( 5) C 7 0.55 2.79 0.038 14. BD ( 2) C 5 - C 6 /195. RY*( 2) O 10 0.96 0.95 0.029 14. BD ( 2) C 5 - C 6 /252. BD*( 2) C 2 - C 7 20.88 0.30 0.071 14. BD ( 2) C 5 - C 6 /254. BD*( 2) C 3 - C 4 17.00 0.29 0.063 15. BD ( 1) C 5 - O 10 / 96. RY*( 1) C 4 0.57 2.21 0.032 15. BD ( 1) C 5 - O 10 /253. BD*( 1) C 3 - C 4 1.30 1.49 0.039 15. BD ( 1) C 5 - O 10 /256. BD*( 1) C 4 - C 5 0.63 1.47 0.027 15. BD ( 1) C 5 - O 10 /258. BD*( 1) C 5 - C 6 0.81 1.47 0.031 15. BD ( 1) C 5 - O 10 /261. BD*( 1) C 6 - C 7 1.13 1.48 0.037 16. BD ( 1) C 6 - C 7 / 52. RY*( 1) C 2 1.31 2.04 0.046 16. BD ( 1) C 6 - C 7 / 53. RY*( 2) C 2 1.54 1.88 0.048 16. BD ( 1) C 6 - C 7 /119. RY*( 2) C 5 2.43 2.17 0.065 16. BD ( 1) C 6 - C 7 /246. BD*( 1) C 1 - C 2 3.73 1.11 0.058 16. BD ( 1) C 6 - C 7 /251. BD*( 1) C 2 - C 7 3.40 1.28 0.059 16. BD ( 1) C 6 - C 7 /258. BD*( 1) C 5 - C 6 3.01 1.26 0.055 16. BD ( 1) C 6 - C 7 /260. BD*( 1) C 5 - O 10 4.60 1.04 0.062 16. BD ( 1) C 6 - C 7 /262. BD*( 1) C 6 - H 9 1.34 1.11 0.035 16. BD ( 1) C 6 - C 7 /263. BD*( 1) C 7 - H 8 0.90 1.13 0.029 17. BD ( 1) C 6 - H 9 /118. RY*( 1) C 5 1.14 1.72 0.040 17. BD ( 1) C 6 - H 9 /122. RY*( 5) C 5 0.57 3.26 0.039 17. BD ( 1) C 6 - H 9 /126. RY*( 9) C 5 0.52 2.42 0.032 17. BD ( 1) C 6 - H 9 /162. RY*( 1) C 7 1.38 1.84 0.045 17. BD ( 1) C 6 - H 9 /167. RY*( 6) C 7 0.56 2.05 0.030 17. BD ( 1) C 6 - H 9 /251. BD*( 1) C 2 - C 7 3.55 1.11 0.056 17. BD ( 1) C 6 - H 9 /256. BD*( 1) C 4 - C 5 3.87 1.09 0.058 17. BD ( 1) C 6 - H 9 /258. BD*( 1) C 5 - C 6 0.51 1.09 0.021 17. BD ( 1) C 6 - H 9 /260. BD*( 1) C 5 - O 10 0.82 0.86 0.024 17. BD ( 1) C 6 - H 9 /261. BD*( 1) C 6 - C 7 0.88 1.10 0.028 18. BD ( 1) C 7 - H 8 / 52. RY*( 1) C 2 1.81 1.86 0.052 18. BD ( 1) C 7 - H 8 / 55. RY*( 4) C 2 0.60 2.92 0.038 18. BD ( 1) C 7 - H 8 /140. RY*( 1) C 6 1.44 1.81 0.046 18. BD ( 1) C 7 - H 8 /250. BD*( 1) C 2 - C 3 4.33 1.09 0.061 18. BD ( 1) C 7 - H 8 /251. BD*( 1) C 2 - C 7 0.87 1.10 0.028 18. BD ( 1) C 7 - H 8 /258. BD*( 1) C 5 - C 6 3.56 1.08 0.055 18. BD ( 1) C 7 - H 8 /261. BD*( 1) C 6 - C 7 0.58 1.08 0.022 19. BD ( 1) O 10 - H 11 /118. RY*( 1) C 5 3.07 1.94 0.069 19. BD ( 1) O 10 - H 11 /256. BD*( 1) C 4 - C 5 4.37 1.30 0.068 20. CR ( 1) C 1 / 52. RY*( 1) C 2 1.13 11.37 0.101 20. CR ( 1) C 1 /250. BD*( 1) C 2 - C 3 0.60 10.60 0.071 20. CR ( 1) C 1 /251. BD*( 1) C 2 - C 7 0.62 10.61 0.073 21. CR ( 1) C 2 / 33. RY*( 4) C 1 0.86 11.13 0.088 21. CR ( 1) C 2 / 75. RY*( 2) C 3 1.43 11.20 0.113 21. CR ( 1) C 2 /163. RY*( 2) C 7 1.40 11.12 0.111 21. CR ( 1) C 2 /253. BD*( 1) C 3 - C 4 0.72 10.62 0.078 21. CR ( 1) C 2 /261. BD*( 1) C 6 - C 7 0.76 10.60 0.080 22. CR ( 1) C 3 / 52. RY*( 1) C 2 0.54 11.37 0.070 22. CR ( 1) C 3 / 53. RY*( 2) C 2 1.73 11.21 0.124 22. CR ( 1) C 3 / 97. RY*( 2) C 4 1.21 11.18 0.104 22. CR ( 1) C 3 /246. BD*( 1) C 1 - C 2 0.86 10.44 0.085 22. CR ( 1) C 3 /251. BD*( 1) C 2 - C 7 0.75 10.61 0.080 22. CR ( 1) C 3 /256. BD*( 1) C 4 - C 5 0.63 10.59 0.073 23. CR ( 1) C 4 / 75. RY*( 2) C 3 1.36 11.19 0.110 23. CR ( 1) C 4 /119. RY*( 2) C 5 2.07 11.50 0.138 23. CR ( 1) C 4 /250. BD*( 1) C 2 - C 3 0.80 10.60 0.083 23. CR ( 1) C 4 /258. BD*( 1) C 5 - C 6 0.92 10.59 0.089 23. CR ( 1) C 4 /260. BD*( 1) C 5 - O 10 0.63 10.36 0.073 24. CR ( 1) C 5 / 97. RY*( 2) C 4 1.45 11.25 0.114 24. CR ( 1) C 5 /141. RY*( 2) C 6 1.61 11.18 0.120 24. CR ( 1) C 5 /253. BD*( 1) C 3 - C 4 0.62 10.69 0.073 24. CR ( 1) C 5 /256. BD*( 1) C 4 - C 5 0.90 10.66 0.088 24. CR ( 1) C 5 /258. BD*( 1) C 5 - C 6 0.87 10.67 0.086 24. CR ( 1) C 5 /260. BD*( 1) C 5 - O 10 1.31 10.44 0.105 24. CR ( 1) C 5 /261. BD*( 1) C 6 - C 7 0.64 10.67 0.074 25. CR ( 1) C 6 /118. RY*( 1) C 5 1.91 11.23 0.131 25. CR ( 1) C 6 /163. RY*( 2) C 7 1.57 11.12 0.118 25. CR ( 1) C 6 /251. BD*( 1) C 2 - C 7 0.77 10.61 0.081 25. CR ( 1) C 6 /256. BD*( 1) C 4 - C 5 0.85 10.59 0.085 25. CR ( 1) C 6 /260. BD*( 1) C 5 - O 10 0.78 10.37 0.081 26. CR ( 1) C 7 / 52. RY*( 1) C 2 0.59 11.37 0.073 26. CR ( 1) C 7 / 53. RY*( 2) C 2 1.83 11.21 0.128 26. CR ( 1) C 7 /140. RY*( 1) C 6 0.50 11.32 0.067 26. CR ( 1) C 7 /141. RY*( 2) C 6 0.86 11.11 0.088 26. CR ( 1) C 7 /142. RY*( 3) C 6 0.54 11.64 0.071 26. CR ( 1) C 7 /246. BD*( 1) C 1 - C 2 0.91 10.44 0.087 26. CR ( 1) C 7 /250. BD*( 1) C 2 - C 3 0.77 10.60 0.081 26. CR ( 1) C 7 /258. BD*( 1) C 5 - C 6 0.65 10.59 0.075 27. CR ( 1) O 10 /118. RY*( 1) C 5 2.14 20.14 0.186 28. LP ( 1) O 10 /118. RY*( 1) C 5 3.06 1.81 0.067 28. LP ( 1) O 10 /120. RY*( 3) C 5 0.95 2.26 0.041 28. LP ( 1) O 10 /218. RY*( 3) H 11 0.59 2.22 0.032 28. LP ( 1) O 10 /258. BD*( 1) C 5 - C 6 6.15 1.18 0.076 29. LP ( 2) O 10 /121. RY*( 4) C 5 1.18 2.23 0.047 29. LP ( 2) O 10 /125. RY*( 8) C 5 0.90 1.25 0.031 29. LP ( 2) O 10 /216. RY*( 1) H 11 1.12 2.24 0.046 29. LP ( 2) O 10 /259. BD*( 2) C 5 - C 6 26.75 0.35 0.093 252. BD*( 2) C 2 - C 7 / 76. RY*( 3) C 3 0.53 0.86 0.045 252. BD*( 2) C 2 - C 7 /143. RY*( 4) C 6 0.51 0.44 0.032 252. BD*( 2) C 2 - C 7 /165. RY*( 4) C 7 2.83 0.56 0.084 252. BD*( 2) C 2 - C 7 /178. RY*( 17) C 7 0.72 0.40 0.036 252. BD*( 2) C 2 - C 7 /248. BD*( 1) C 1 - H 15 1.15 0.35 0.042 252. BD*( 2) C 2 - C 7 /249. BD*( 1) C 1 - H 16 1.15 0.35 0.042 254. BD*( 2) C 3 - C 4 / 79. RY*( 6) C 3 0.50 2.20 0.073 254. BD*( 2) C 3 - C 4 / 99. RY*( 4) C 4 2.70 0.42 0.074 259. BD*( 2) C 5 - C 6 / 99. RY*( 4) C 4 0.54 0.43 0.031 259. BD*( 2) C 5 - C 6 /143. RY*( 4) C 6 2.23 0.45 0.064 259. BD*( 2) C 5 - C 6 /147. RY*( 8) C 6 0.68 1.04 0.054 259. BD*( 2) C 5 - C 6 /195. RY*( 2) O 10 0.78 0.66 0.046 259. BD*( 2) C 5 - C 6 /252. BD*( 2) C 2 - C 7 195.80 0.01 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H8O) 1. BD ( 1) C 1 - C 2 1.98250 -0.62300 261(v),253(v),251(g),250(g) 74(v),162(v) 2. BD ( 1) C 1 - H 14 1.98949 -0.49945 250(v),53(v) 3. BD ( 1) C 1 - H 15 1.98092 -0.49688 252(v),251(v),54(v) 4. BD ( 1) C 1 - H 16 1.98092 -0.49688 252(v),251(v),54(v) 5. BD ( 1) C 2 - C 3 1.97329 -0.68592 251(g),253(g),263(v),97(v) 257(v),246(g),162(v),30(v) 255(g),96(v),247(v),163(v) 6. BD ( 1) C 2 - C 7 1.97351 -0.69127 250(g),261(g),255(v),262(v) 141(v),246(g),74(v),263(g) 30(v),140(v),75(v) 7. BD ( 2) C 2 - C 7 1.67039 -0.24502 254(v),259(v),248(v),249(v) 76(v),143(v),31(v) 8. BD ( 1) C 3 - C 4 1.97450 -0.69664 260(v),246(v),250(g),256(g) 118(v),257(g),52(v),53(v) 255(g) 9. BD ( 2) C 3 - C 4 1.70652 -0.25036 259(v),252(v) 10. BD ( 1) C 3 - H 13 1.97863 -0.51032 251(v),256(v),52(v),96(v) 250(g),253(g),55(v) 11. BD ( 1) C 4 - C 5 1.97276 -0.69934 258(g),253(g),262(v),255(v) 75(v),140(v),264(v),74(v) 257(g),194(v) 12. BD ( 1) C 4 - H 12 1.97767 -0.51314 258(v),250(v),74(v),119(v) 260(v),253(g),78(v),256(g) 13. BD ( 1) C 5 - C 6 1.97781 -0.71005 256(g),261(g),263(v),257(v) 163(v),96(v),162(v),262(g) 97(v),194(v) 14. BD ( 2) C 5 - C 6 1.66797 -0.25996 252(v),254(v),99(v),195(v) 166(v),165(v) 15. BD ( 1) C 5 - O 10 1.99426 -0.90946 253(v),261(v),258(g),256(g) 96(v) 16. BD ( 1) C 6 - C 7 1.97354 -0.69564 260(v),246(v),251(g),258(g) 119(v),53(v),262(g),52(v) 263(g) 17. BD ( 1) C 6 - H 9 1.97823 -0.52439 256(v),251(v),162(v),118(v) 261(g),260(v),122(v),167(v) 126(v),258(g) 18. BD ( 1) C 7 - H 8 1.97876 -0.51239 250(v),258(v),52(v),140(v) 251(g),55(v),261(g) 19. BD ( 1) O 10 - H 11 1.98751 -0.74202 256(v),118(v) 20. CR ( 1) C 1 1.99930 -10.02276 52(v),251(v),250(v) 21. CR ( 1) C 2 1.99903 -10.03096 75(v),163(v),33(v),261(v) 253(v) 22. CR ( 1) C 3 1.99906 -10.02398 53(v),97(v),246(v),251(v) 256(v),52(v) 23. CR ( 1) C 4 1.99904 -10.02273 119(v),75(v),258(v),250(v) 260(v) 24. CR ( 1) C 5 1.99876 -10.10122 141(v),97(v),260(g),256(g) 258(g),261(v),253(v) 25. CR ( 1) C 6 1.99903 -10.02829 118(v),163(v),256(v),260(v) 251(v) 26. CR ( 1) C 7 1.99906 -10.02512 53(v),246(v),141(v),250(v) 258(v),52(v),142(v),140(v) 27. CR ( 1) O 10 1.99975 -18.94286 118(v) 28. LP ( 1) O 10 1.98094 -0.61101 258(v),118(v),120(v),218(v) 29. LP ( 2) O 10 1.88629 -0.32674 259(v),121(v),216(v),125(v) 30. RY*( 1) C 1 0.00332 0.70765 31. RY*( 2) C 1 0.00088 1.03258 32. RY*( 3) C 1 0.00041 1.54336 33. RY*( 4) C 1 0.00030 1.10238 34. RY*( 5) C 1 0.00025 0.95355 35. RY*( 6) C 1 0.00011 2.31135 36. RY*( 7) C 1 0.00007 1.21476 37. RY*( 8) C 1 0.00004 0.90724 38. RY*( 9) C 1 0.00000 2.93260 39. RY*( 10) C 1 0.00001 1.09640 40. RY*( 11) C 1 0.00000 0.42811 41. RY*( 12) C 1 0.00000 3.22279 42. RY*( 13) C 1 0.00001 1.60081 43. RY*( 14) C 1 0.00001 3.22533 44. RY*( 15) C 1 0.00000 22.85955 45. RY*( 16) C 1 0.00000 2.87413 46. RY*( 17) C 1 0.00001 0.94960 47. RY*( 18) C 1 0.00000 3.27661 48. RY*( 19) C 1 0.00001 0.75192 49. RY*( 20) C 1 0.00001 3.17463 50. RY*( 21) C 1 0.00000 1.39216 51. RY*( 22) C 1 0.00000 3.21113 52. RY*( 1) C 2 0.00658 1.34805 53. RY*( 2) C 2 0.00296 1.18389 54. RY*( 3) C 2 0.00158 0.85791 55. RY*( 4) C 2 0.00119 2.40308 56. RY*( 5) C 2 0.00083 1.96877 57. RY*( 6) C 2 0.00043 1.10996 58. RY*( 7) C 2 0.00040 3.17684 59. RY*( 8) C 2 0.00016 1.64313 60. RY*( 9) C 2 0.00017 2.14950 61. RY*( 10) C 2 0.00011 3.59089 62. RY*( 11) C 2 0.00007 2.90296 63. RY*( 12) C 2 0.00007 2.57811 64. RY*( 13) C 2 0.00003 3.25901 65. RY*( 14) C 2 0.00004 3.21823 66. RY*( 15) C 2 0.00001 1.89319 67. RY*( 16) C 2 0.00000 2.12794 68. RY*( 17) C 2 0.00000 1.35259 69. RY*( 18) C 2 0.00000 0.64725 70. RY*( 19) C 2 0.00000 2.66111 71. RY*( 20) C 2 0.00000 1.67782 72. RY*( 21) C 2 0.00000 18.91679 73. RY*( 22) C 2 0.00000 3.42244 74. RY*( 1) C 3 0.00609 1.29587 75. RY*( 2) C 3 0.00217 1.16784 76. RY*( 3) C 3 0.00080 0.89679 77. RY*( 4) C 3 0.00069 1.88171 78. RY*( 5) C 3 0.00048 2.02516 79. RY*( 6) C 3 0.00043 2.23394 80. RY*( 7) C 3 0.00022 1.59233 81. RY*( 8) C 3 0.00017 2.68146 82. RY*( 9) C 3 0.00009 1.75821 83. RY*( 10) C 3 0.00008 1.38306 84. RY*( 11) C 3 0.00005 2.55626 85. RY*( 12) C 3 0.00004 2.68705 86. RY*( 13) C 3 0.00002 3.27243 87. RY*( 14) C 3 0.00001 2.81619 88. RY*( 15) C 3 0.00001 2.84635 89. RY*( 16) C 3 0.00000 18.76007 90. RY*( 17) C 3 0.00000 1.67705 91. RY*( 18) C 3 0.00000 2.32428 92. RY*( 19) C 3 0.00000 2.88584 93. RY*( 20) C 3 0.00000 1.09996 94. RY*( 21) C 3 0.00001 1.61622 95. RY*( 22) C 3 0.00000 3.38032 96. RY*( 1) C 4 0.00599 1.30474 97. RY*( 2) C 4 0.00280 1.15160 98. RY*( 3) C 4 0.00087 1.75368 99. RY*( 4) C 4 0.00086 0.45180 100. RY*( 5) C 4 0.00042 1.36164 101. RY*( 6) C 4 0.00041 2.43916 102. RY*( 7) C 4 0.00022 2.80513 103. RY*( 8) C 4 0.00020 1.23172 104. RY*( 9) C 4 0.00011 1.67322 105. RY*( 10) C 4 0.00010 2.42091 106. RY*( 11) C 4 0.00005 2.27087 107. RY*( 12) C 4 0.00003 2.17021 108. RY*( 13) C 4 0.00001 1.58362 109. RY*( 14) C 4 0.00001 2.81229 110. RY*( 15) C 4 0.00001 3.25177 111. RY*( 16) C 4 0.00000 1.78639 112. RY*( 17) C 4 0.00000 21.10746 113. RY*( 18) C 4 0.00001 1.17581 114. RY*( 19) C 4 0.00000 2.80182 115. RY*( 20) C 4 0.00000 0.43081 116. RY*( 21) C 4 0.00000 3.29280 117. RY*( 22) C 4 0.00000 3.44841 118. RY*( 1) C 5 0.00694 1.19800 119. RY*( 2) C 5 0.00307 1.47751 120. RY*( 3) C 5 0.00175 1.64814 121. RY*( 4) C 5 0.00138 1.90046 122. RY*( 5) C 5 0.00115 2.73830 123. RY*( 6) C 5 0.00068 2.00657 124. RY*( 7) C 5 0.00047 2.82455 125. RY*( 8) C 5 0.00031 0.91974 126. RY*( 9) C 5 0.00030 1.89440 127. RY*( 10) C 5 0.00019 1.68396 128. RY*( 11) C 5 0.00010 6.21081 129. RY*( 12) C 5 0.00005 2.69445 130. RY*( 13) C 5 0.00003 3.35237 131. RY*( 14) C 5 0.00001 1.67600 132. RY*( 15) C 5 0.00002 2.50038 133. RY*( 16) C 5 0.00000 2.14597 134. RY*( 17) C 5 0.00000 0.61269 135. RY*( 18) C 5 0.00000 1.56110 136. RY*( 19) C 5 0.00000 2.75567 137. RY*( 20) C 5 0.00000 14.77499 138. RY*( 21) C 5 0.00001 2.35448 139. RY*( 22) C 5 0.00000 3.58592 140. RY*( 1) C 6 0.00579 1.29858 141. RY*( 2) C 6 0.00282 1.08139 142. RY*( 3) C 6 0.00104 1.61558 143. RY*( 4) C 6 0.00091 0.47569 144. RY*( 5) C 6 0.00049 2.26768 145. RY*( 6) C 6 0.00027 1.62431 146. RY*( 7) C 6 0.00024 2.39040 147. RY*( 8) C 6 0.00019 1.06328 148. RY*( 9) C 6 0.00014 2.48867 149. RY*( 10) C 6 0.00009 2.98000 150. RY*( 11) C 6 0.00006 1.89579 151. RY*( 12) C 6 0.00004 2.64483 152. RY*( 13) C 6 0.00002 3.33091 153. RY*( 14) C 6 0.00001 1.57173 154. RY*( 15) C 6 0.00000 0.69397 155. RY*( 16) C 6 0.00000 2.74588 156. RY*( 17) C 6 0.00000 2.73238 157. RY*( 18) C 6 0.00000 2.42574 158. RY*( 19) C 6 0.00001 2.11364 159. RY*( 20) C 6 0.00001 2.03781 160. RY*( 21) C 6 0.00000 19.62632 161. RY*( 22) C 6 0.00000 3.51122 162. RY*( 1) C 7 0.00595 1.31787 163. RY*( 2) C 7 0.00225 1.08969 164. RY*( 3) C 7 0.00080 2.04632 165. RY*( 4) C 7 0.00075 0.59740 166. RY*( 5) C 7 0.00048 2.53056 167. RY*( 6) C 7 0.00045 1.52492 168. RY*( 7) C 7 0.00030 2.23479 169. RY*( 8) C 7 0.00017 2.45401 170. RY*( 9) C 7 0.00015 1.09911 171. RY*( 10) C 7 0.00013 1.54768 172. RY*( 11) C 7 0.00009 1.43576 173. RY*( 12) C 7 0.00003 2.66699 174. RY*( 13) C 7 0.00003 5.64477 175. RY*( 14) C 7 0.00001 2.34869 176. RY*( 15) C 7 0.00002 2.35213 177. RY*( 16) C 7 0.00001 1.62195 178. RY*( 17) C 7 0.00000 0.43632 179. RY*( 18) C 7 0.00000 3.32184 180. RY*( 19) C 7 0.00000 2.85591 181. RY*( 20) C 7 0.00000 3.38909 182. RY*( 21) C 7 0.00000 16.67512 183. RY*( 22) C 7 0.00000 3.50678 184. RY*( 1) H 8 0.00075 1.25622 185. RY*( 2) H 8 0.00020 1.94002 186. RY*( 3) H 8 0.00016 2.11994 187. RY*( 4) H 8 0.00004 2.62120 188. RY*( 5) H 8 0.00004 2.60145 189. RY*( 1) H 9 0.00109 1.10419 190. RY*( 2) H 9 0.00024 1.94152 191. RY*( 3) H 9 0.00016 2.11291 192. RY*( 4) H 9 0.00004 2.60003 193. RY*( 5) H 9 0.00004 2.61560 194. RY*( 1) O 10 0.00232 0.82077 195. RY*( 2) O 10 0.00176 0.69026 196. RY*( 3) O 10 0.00034 1.32433 197. RY*( 4) O 10 0.00023 1.76280 198. RY*( 5) O 10 0.00017 2.16675 199. RY*( 6) O 10 0.00008 1.62021 200. RY*( 7) O 10 0.00004 3.54855 201. RY*( 8) O 10 0.00002 1.62607 202. RY*( 9) O 10 0.00001 4.23047 203. RY*( 10) O 10 0.00001 0.98779 204. RY*( 11) O 10 0.00000 49.60777 205. RY*( 12) O 10 0.00000 4.80918 206. RY*( 13) O 10 0.00000 2.22970 207. RY*( 14) O 10 0.00000 7.04308 208. RY*( 15) O 10 0.00000 1.72353 209. RY*( 16) O 10 0.00000 6.68142 210. RY*( 17) O 10 0.00000 2.94075 211. RY*( 18) O 10 0.00000 6.70514 212. RY*( 19) O 10 0.00001 1.35571 213. RY*( 20) O 10 0.00000 6.65317 214. RY*( 21) O 10 0.00001 1.78823 215. RY*( 22) O 10 0.00000 6.81984 216. RY*( 1) H 11 0.00077 1.91462 217. RY*( 2) H 11 0.00074 1.54394 218. RY*( 3) H 11 0.00048 1.60727 219. RY*( 4) H 11 0.00025 2.12580 220. RY*( 5) H 11 0.00001 2.61013 221. RY*( 1) H 12 0.00086 1.16221 222. RY*( 2) H 12 0.00022 1.95754 223. RY*( 3) H 12 0.00017 2.10590 224. RY*( 4) H 12 0.00004 2.62836 225. RY*( 5) H 12 0.00004 2.60639 226. RY*( 1) H 13 0.00067 1.24982 227. RY*( 2) H 13 0.00019 1.93933 228. RY*( 3) H 13 0.00016 2.12850 229. RY*( 4) H 13 0.00005 2.59935 230. RY*( 5) H 13 0.00004 2.62188 231. RY*( 1) H 14 0.00077 0.85259 232. RY*( 2) H 14 0.00011 2.12825 233. RY*( 3) H 14 0.00010 1.93441 234. RY*( 4) H 14 0.00007 2.29294 235. RY*( 5) H 14 0.00002 2.49497 236. RY*( 1) H 15 0.00081 0.71836 237. RY*( 2) H 15 0.00014 2.02776 238. RY*( 3) H 15 0.00010 1.99033 239. RY*( 4) H 15 0.00006 2.20717 240. RY*( 5) H 15 0.00004 2.77090 241. RY*( 1) H 16 0.00081 0.71836 242. RY*( 2) H 16 0.00014 2.02776 243. RY*( 3) H 16 0.00010 1.99033 244. RY*( 4) H 16 0.00006 2.20717 245. RY*( 5) H 16 0.00004 2.77090 246. BD*( 1) C 1 - C 2 0.01628 0.41893 247. BD*( 1) C 1 - H 14 0.00401 0.39967 248. BD*( 1) C 1 - H 15 0.00966 0.39524 249. BD*( 1) C 1 - H 16 0.00966 0.39524 250. BD*( 1) C 2 - C 3 0.02434 0.57593 251. BD*( 1) C 2 - C 7 0.02318 0.58568 252. BD*( 2) C 2 - C 7 0.35162 0.04067 254(v),259(v),165(g),248(v) 249(v),178(g),76(v),143(v) 253. BD*( 1) C 3 - C 4 0.01282 0.58432 254. BD*( 2) C 3 - C 4 0.32796 0.03434 252(v),259(v),99(g),79(g) 255. BD*( 1) C 3 - H 13 0.01423 0.43463 256. BD*( 1) C 4 - C 5 0.02513 0.56220 257. BD*( 1) C 4 - H 12 0.01270 0.43359 258. BD*( 1) C 5 - C 6 0.02717 0.56477 259. BD*( 2) C 5 - C 6 0.38727 0.02570 254(v),252(v),143(g),195(v) 147(g),99(v) 260. BD*( 1) C 5 - O 10 0.02516 0.34040 261. BD*( 1) C 6 - C 7 0.01463 0.57111 262. BD*( 1) C 6 - H 9 0.01378 0.41561 263. BD*( 1) C 7 - H 8 0.01438 0.43412 264. BD*( 1) O 10 - H 11 0.00705 0.39629 ------------------------------- Total Lewis 56.57945 ( 97.5508%) Valence non-Lewis 1.32101 ( 2.2776%) Rydberg non-Lewis 0.09954 ( 0.1716%) ------------------------------- Total unit 1 58.00000 (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)\C7H8O1\ESSELMAN\17-May-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H8O para cresol Cs conformer 1\\0,1\C\C,1,1.508733688\C,2,1.3989067,1,120.9075 789\C,3,1.386677468,2,121.7381999,1,180.,0\C,4,1.393043067,3,119.71779 8,2,0.,0\C,5,1.390136863,4,119.6380216,3,0.,0\C,6,1.392827258,5,119.85 81677,4,0.,0\H,7,1.084600525,6,118.9110819,5,180.,0\H,6,1.085748277,5, 120.1140572,4,180.,0\O,5,1.371501116,4,117.5210996,3,180.,0\H,10,0.963 687686,5,109.5427829,4,180.,0\H,4,1.082915891,3,121.1850993,2,180.,0\H ,3,1.085076822,2,119.4067511,7,180.,0\H,1,1.091196927,2,111.2444038,3, 180.,0\H,1,1.09365334,2,111.4436695,3,-59.84235842,0\H,1,1.09365334,2, 111.4436695,3,59.84235842,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3 46.8947386\RMSD=3.434e-09\Dipole=-0.5036023,0.,-0.1659692\Quadrupole=2 .6076582,-3.8693994,1.2617412,0.,-3.8177764,0.\PG=CS [SG(C7H6O1),X(H2) ]\\@ The archive entry for this job was punched. ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 4 minutes 35.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.6 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 07:30:58 2026.