Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385116/Gau-199647.inp" -scrdir="/scratch/webmo-1704971/385116/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 199648. 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 16-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; --------------------------- C7H7O(-1) para-cresolate Cs --------------------------- Symbolic Z-matrix: Charge = -1 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 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50929 B2 1.40188 B3 1.38588 B4 1.44216 B5 1.44216 B6 1.38588 B7 1.09046 B8 1.08663 B9 1.27017 B10 1.08663 B11 1.09046 B12 1.09586 B13 1.10075 B14 1.09586 A1 121.86213 A2 122.51387 A3 122.64772 A4 113.44091 A5 122.64772 A6 118.75546 A7 117.06385 A8 123.27864 A9 120.28699 A10 118.73028 A11 111.50285 A12 113.11495 A13 111.50285 D1 177.53509 D2 -0.11273 D3 0.37076 D4 -0.37076 D5 179.88359 D6 179.19401 D7 179.89448 D8 179.43845 D9 179.59915 D10 151.08318 D11 -88.78904 D12 31.33875 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 1.509294 3 6 0 1.190648 0.000000 2.249316 4 6 0 1.206983 0.050261 3.634189 5 6 0 0.002303 0.108934 4.424841 6 6 0 -1.203781 0.101221 3.634189 7 6 0 -1.189584 0.050314 2.249316 8 1 0 -2.140035 0.045530 1.714775 9 1 0 -2.147613 0.130129 4.171870 10 8 0 0.003242 0.153393 5.694228 11 1 0 2.151193 0.039259 4.171870 12 1 0 2.140047 -0.044944 1.714775 13 1 0 -0.892469 -0.493012 -0.401685 14 1 0 0.021395 1.012159 -0.432131 15 1 0 0.870839 -0.530285 -0.401685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509294 0.000000 3 C 2.545008 1.401883 0.000000 4 C 3.829708 2.444281 1.385881 0.000000 5 C 4.426182 2.917582 2.481318 1.442161 0.000000 6 C 3.829708 2.444281 2.767925 2.411302 1.442161 7 C 2.545008 1.401883 2.380764 2.767925 2.481318 8 H 2.742676 2.150359 3.373611 3.858329 3.455154 9 H 4.694003 3.423227 3.854495 3.398351 2.164851 10 O 5.696294 4.187745 3.647037 2.388176 1.270165 11 H 4.694003 3.423227 2.149512 1.086625 2.164851 12 H 2.742676 2.150359 1.090465 2.136311 3.455154 13 H 1.095862 2.165965 3.407381 4.581608 4.945535 14 H 1.100755 2.189533 3.095444 4.343481 4.940279 15 H 1.095862 2.165965 2.722368 4.091248 4.945535 6 7 8 9 10 6 C 0.000000 7 C 1.385881 0.000000 8 H 2.136311 1.090465 0.000000 9 H 1.086625 2.149512 2.458563 0.000000 10 O 2.388176 3.647037 4.521208 2.635203 0.000000 11 H 3.398351 3.854495 4.944896 4.299766 2.635203 12 H 3.858329 3.373611 4.281038 4.944896 4.521208 13 H 4.091248 2.722368 2.515124 4.783419 6.195183 14 H 4.343481 3.095444 3.196147 5.165210 6.186282 15 H 4.581608 3.407381 3.725094 5.519475 6.195183 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 5.519475 3.725094 0.000000 14 H 5.165210 3.196147 1.761140 0.000000 15 H 4.783419 2.515124 1.763702 1.761140 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.046957 2.847526 0.000000 2 6 0 0.008147 1.339238 0.000000 3 6 0 0.010019 0.598791 1.190382 4 6 0 0.010019 -0.787006 1.205651 5 6 0 0.005707 -1.578343 -0.000000 6 6 0 0.010019 -0.787006 -1.205651 7 6 0 0.010019 0.598791 -1.190382 8 1 0 0.015356 1.133884 -2.140519 9 1 0 0.020701 -1.324655 -2.149883 10 8 0 0.007613 -2.848507 -0.000000 11 1 0 0.020701 -1.324655 2.149883 12 1 0 0.015356 1.133884 2.140519 13 1 0 0.449799 3.267628 -0.881851 14 1 0 -1.074444 3.242407 -0.000000 15 1 0 0.449799 3.267628 0.881851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5781004 1.4819944 1.1795807 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 **** There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9020839914 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 258 RedAO= T EigKep= 2.92D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 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') 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -346.327242741 A.U. after 16 cycles NFock= 16 Conv=0.67D-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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.86792 -10.03565 -10.03529 -10.00690 -10.00689 Alpha occ. eigenvalues -- -10.00177 -9.98419 -9.98418 -0.78903 -0.67622 Alpha occ. eigenvalues -- -0.59471 -0.57264 -0.50639 -0.43398 -0.40367 Alpha occ. eigenvalues -- -0.32043 -0.30446 -0.28371 -0.28010 -0.24795 Alpha occ. eigenvalues -- -0.24635 -0.22323 -0.20325 -0.18550 -0.17358 Alpha occ. eigenvalues -- -0.13465 -0.08702 -0.04102 -0.00843 Alpha virt. eigenvalues -- 0.10884 0.13254 0.13400 0.14414 0.15048 Alpha virt. eigenvalues -- 0.16127 0.16689 0.17824 0.19004 0.19166 Alpha virt. eigenvalues -- 0.19681 0.20797 0.21131 0.21804 0.24396 Alpha virt. eigenvalues -- 0.24803 0.25032 0.25773 0.26837 0.27692 Alpha virt. eigenvalues -- 0.28570 0.28685 0.29319 0.29572 0.30375 Alpha virt. eigenvalues -- 0.31258 0.32495 0.32834 0.33795 0.34061 Alpha virt. eigenvalues -- 0.34447 0.35335 0.35553 0.37271 0.37286 Alpha virt. eigenvalues -- 0.37590 0.38137 0.39256 0.42927 0.43445 Alpha virt. eigenvalues -- 0.44768 0.46049 0.48093 0.48137 0.50237 Alpha virt. eigenvalues -- 0.51024 0.53369 0.55435 0.58031 0.58427 Alpha virt. eigenvalues -- 0.61772 0.64902 0.66229 0.67122 0.67266 Alpha virt. eigenvalues -- 0.68041 0.68816 0.69670 0.70327 0.73444 Alpha virt. eigenvalues -- 0.74315 0.74408 0.75404 0.76650 0.77316 Alpha virt. eigenvalues -- 0.77523 0.79326 0.80160 0.80990 0.82478 Alpha virt. eigenvalues -- 0.83861 0.85063 0.86549 0.87015 0.89492 Alpha virt. eigenvalues -- 0.90676 0.93799 0.94255 0.94290 0.95801 Alpha virt. eigenvalues -- 0.97266 0.98423 0.99239 1.01481 1.01980 Alpha virt. eigenvalues -- 1.02819 1.05008 1.05072 1.08167 1.12920 Alpha virt. eigenvalues -- 1.15966 1.18458 1.19788 1.24874 1.25301 Alpha virt. eigenvalues -- 1.29117 1.30027 1.32926 1.34162 1.36718 Alpha virt. eigenvalues -- 1.38416 1.39913 1.41508 1.42064 1.43063 Alpha virt. eigenvalues -- 1.43753 1.47267 1.50563 1.51631 1.52028 Alpha virt. eigenvalues -- 1.53881 1.55013 1.55186 1.61919 1.65107 Alpha virt. eigenvalues -- 1.68805 1.70096 1.72764 1.78200 1.82282 Alpha virt. eigenvalues -- 1.83816 1.85624 1.88166 1.92900 1.94581 Alpha virt. eigenvalues -- 1.95995 1.96503 1.98040 2.03391 2.06669 Alpha virt. eigenvalues -- 2.11293 2.14328 2.16590 2.22414 2.30635 Alpha virt. eigenvalues -- 2.34636 2.36154 2.39654 2.44794 2.47800 Alpha virt. eigenvalues -- 2.50360 2.52107 2.55058 2.64810 2.67215 Alpha virt. eigenvalues -- 2.76548 2.80008 2.82361 2.83938 2.84242 Alpha virt. eigenvalues -- 2.85094 2.91034 2.91086 2.92604 2.92692 Alpha virt. eigenvalues -- 2.95941 3.03508 3.04839 3.06262 3.06331 Alpha virt. eigenvalues -- 3.12834 3.21265 3.22993 3.26659 3.27108 Alpha virt. eigenvalues -- 3.29329 3.31916 3.32848 3.38598 3.40816 Alpha virt. eigenvalues -- 3.42923 3.48342 3.49876 3.52138 3.53002 Alpha virt. eigenvalues -- 3.53513 3.54427 3.60120 3.60730 3.61925 Alpha virt. eigenvalues -- 3.63831 3.67541 3.67765 3.72582 3.74045 Alpha virt. eigenvalues -- 3.74124 3.75865 3.79929 3.81069 3.82370 Alpha virt. eigenvalues -- 3.83430 3.87391 3.89579 3.92100 3.93748 Alpha virt. eigenvalues -- 3.95299 3.99534 4.01725 4.08109 4.10697 Alpha virt. eigenvalues -- 4.13209 4.23639 4.25060 4.26043 4.32250 Alpha virt. eigenvalues -- 4.38953 4.42726 4.60116 4.69813 4.83479 Alpha virt. eigenvalues -- 4.92008 5.00904 5.30153 5.34248 5.62247 Alpha virt. eigenvalues -- 6.20464 7.04955 7.11045 7.26942 7.48865 Alpha virt. eigenvalues -- 7.50423 23.84527 24.08168 24.18930 24.22215 Alpha virt. eigenvalues -- 24.26391 24.31410 24.36720 50.28670 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.86792 -10.03565 -10.03529 -10.00690 -10.00689 1 1 C 1S 0.00000 0.56300 0.00019 -0.00001 0.00000 2 2S -0.00000 0.46297 0.00016 0.00008 0.00000 3 2PX 0.00001 0.00002 0.00001 -0.00012 0.00000 4 2PY 0.00000 0.00024 -0.00000 -0.00007 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00029 6 3S 0.00002 0.02169 -0.00000 -0.00115 0.00000 7 3PX -0.00004 -0.00011 -0.00005 0.00065 0.00000 8 3PY -0.00003 -0.00154 -0.00003 0.00085 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00131 10 4S 0.00098 -0.00840 0.00288 0.00875 0.00000 11 4PX -0.00012 -0.00065 0.00024 0.00194 0.00000 12 4PY -0.00049 0.00261 -0.00112 -0.00403 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00230 14 5S 0.00096 -0.02956 0.03016 0.02998 0.00000 15 5PX -0.00002 -0.00032 0.00048 0.00032 0.00000 16 5PY -0.00032 0.00623 -0.00604 -0.00526 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00071 18 6D 0 0.00001 -0.00004 0.00003 0.00003 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 21 6D+2 -0.00000 -0.00020 0.00001 0.00022 0.00000 22 6D-2 0.00000 -0.00002 0.00001 0.00006 0.00000 23 7D 0 -0.00015 -0.00043 -0.00011 0.00140 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00038 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00204 26 7D+2 0.00002 0.00091 0.00005 -0.00088 0.00000 27 7D-2 -0.00005 -0.00032 -0.00007 0.00028 0.00000 28 2 C 1S -0.00000 0.00229 -0.00023 0.04108 0.00000 29 2S 0.00001 0.00170 -0.00004 0.03390 0.00000 30 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 31 2PY 0.00005 0.00053 -0.00007 -0.00038 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00103 33 3S -0.00042 0.00310 -0.00162 0.00289 0.00000 34 3PX -0.00001 0.00002 -0.00001 0.00002 0.00000 35 3PY -0.00019 -0.00098 0.00090 0.00072 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00363 37 4S 0.00453 -0.00290 -0.00146 -0.00074 0.00000 38 4PX 0.00007 -0.00028 0.00000 -0.00038 0.00000 39 4PY -0.00325 0.00500 -0.00395 -0.01002 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00396 41 5S 0.01435 0.06075 0.03841 0.01551 0.00000 42 5PX 0.00002 0.00063 0.00034 0.00053 0.00000 43 5PY -0.00110 0.00534 -0.03204 -0.03306 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00212 45 6D 0 -0.00004 -0.00039 -0.00010 0.00019 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 48 6D+2 -0.00003 -0.00045 -0.00002 -0.00004 0.00000 49 6D-2 -0.00000 -0.00002 0.00000 0.00003 0.00000 50 7D 0 0.00018 0.00733 -0.00027 -0.00447 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00006 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00628 53 7D+2 -0.00014 0.00590 0.00011 0.00017 0.00000 54 7D-2 0.00001 0.00023 -0.00003 -0.00015 0.00000 55 3 C 1S 0.00000 -0.00013 -0.00008 0.39692 0.39800 56 2S -0.00002 -0.00003 -0.00001 0.32661 0.32739 57 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00001 58 2PY -0.00005 0.00018 -0.00019 0.00021 0.00015 59 2PZ -0.00008 0.00003 -0.00009 0.00003 0.00037 60 3S 0.00066 -0.00127 -0.00061 0.01539 0.01715 61 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 62 3PY -0.00015 -0.00100 0.00130 -0.00085 -0.00037 63 3PZ 0.00043 0.00041 0.00066 0.00039 -0.00231 64 4S -0.00993 -0.00204 -0.00624 -0.00530 -0.01282 65 4PX -0.00001 0.00022 -0.00000 0.00008 0.00001 66 4PY 0.00349 0.00067 0.00483 0.00121 0.00135 67 4PZ 0.00277 -0.00233 0.00293 0.00716 0.00392 68 5S -0.00069 -0.03572 -0.06235 -0.04459 0.02487 69 5PX 0.00004 -0.00077 0.00001 -0.00010 -0.00012 70 5PY -0.00383 0.00201 0.00757 0.00912 -0.00465 71 5PZ 0.00422 0.00520 0.00906 0.00393 -0.00384 72 6D 0 -0.00002 -0.00008 -0.00001 0.00032 0.00039 73 6D+1 -0.00000 0.00001 -0.00000 0.00001 0.00000 74 6D-1 0.00001 -0.00003 0.00010 0.00002 -0.00013 75 6D+2 -0.00002 0.00007 0.00014 -0.00056 -0.00078 76 6D-2 0.00000 -0.00000 -0.00000 -0.00001 0.00000 77 7D 0 -0.00005 0.00356 0.00133 -0.00163 0.00082 78 7D+1 0.00001 -0.00010 0.00002 -0.00000 -0.00001 79 7D-1 -0.00076 0.00476 -0.00191 -0.00011 -0.00078 80 7D+2 0.00032 0.00120 0.00003 -0.00184 0.00161 81 7D-2 -0.00000 0.00000 0.00000 0.00003 0.00001 82 4 C 1S -0.00001 -0.00002 0.00218 0.00488 0.00548 83 2S 0.00006 0.00000 0.00181 0.00420 0.00444 84 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 85 2PY -0.00009 0.00005 -0.00039 0.00057 0.00047 86 2PZ 0.00001 -0.00013 -0.00049 -0.00004 0.00012 87 3S -0.00067 0.00017 0.00069 -0.00075 0.00205 88 3PX 0.00001 -0.00001 0.00002 0.00002 -0.00001 89 3PY 0.00058 0.00005 0.00125 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0.56303 0.00007 0.00000 110 2S -0.00011 -0.00015 0.46306 0.00015 0.00000 111 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 2PY -0.00024 -0.00005 -0.00014 0.00023 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00019 114 3S 0.00155 -0.00024 0.02224 -0.00064 0.00000 115 3PX 0.00001 0.00000 0.00003 0.00000 0.00000 116 3PY -0.00064 0.00010 -0.00147 -0.00149 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 118 4S 0.00146 -0.00679 -0.00625 -0.00394 0.00000 119 4PX 0.00001 0.00007 -0.00002 -0.00001 0.00000 120 4PY -0.02052 -0.00572 -0.01020 -0.00437 0.00000 121 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00258 122 5S -0.02958 -0.02475 -0.03638 -0.01437 0.00000 123 5PX -0.00002 -0.00051 -0.00001 -0.00002 0.00000 124 5PY -0.00361 -0.00472 -0.01272 -0.00636 0.00000 125 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00711 126 6D 0 -0.00020 0.00004 0.00006 -0.00023 0.00000 127 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007 129 6D+2 0.00000 -0.00000 -0.00122 0.00007 0.00000 130 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 131 7D 0 0.00259 -0.00217 -0.00025 0.00266 0.00000 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00002 133 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00369 134 7D+2 0.00087 -0.00091 -0.00054 0.00067 0.00000 135 7D-2 -0.00002 0.00003 -0.00002 -0.00002 0.00000 136 6 C 1S -0.00001 -0.00002 0.00218 0.00488 -0.00548 137 2S 0.00006 0.00000 0.00181 0.00420 -0.00444 138 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 139 2PY -0.00009 0.00005 -0.00039 0.00057 -0.00047 140 2PZ -0.00001 0.00013 0.00049 0.00004 0.00012 141 3S -0.00067 0.00017 0.00069 -0.00075 -0.00205 142 3PX 0.00001 -0.00001 0.00002 0.00002 0.00001 143 3PY 0.00058 0.00005 0.00125 -0.00247 0.00139 144 3PZ -0.00017 -0.00067 -0.00130 -0.00063 -0.00104 145 4S 0.01178 0.00835 0.00818 -0.00041 -0.00578 146 4PX -0.00004 -0.00012 -0.00002 -0.00002 0.00002 147 4PY 0.00654 0.00216 0.00566 -0.00108 -0.00050 148 4PZ 0.00745 0.00202 0.00393 0.00434 -0.00420 149 5S 0.00754 0.03078 0.04602 0.02836 0.00827 150 5PX -0.00005 0.00058 -0.00007 -0.00001 -0.00007 151 5PY -0.00413 0.00311 0.00809 0.00666 0.00551 152 5PZ 0.00618 0.00462 0.00598 0.00114 -0.00021 153 6D 0 -0.00011 0.00004 -0.00001 0.00005 -0.00005 154 6D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 155 6D-1 -0.00001 -0.00001 -0.00006 -0.00002 0.00012 156 6D+2 -0.00001 0.00008 -0.00002 0.00009 -0.00001 157 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 158 7D 0 0.00174 -0.00118 -0.00153 0.00312 -0.00222 159 7D+1 -0.00001 -0.00003 0.00001 -0.00001 0.00002 160 7D-1 0.00144 -0.00280 0.00378 0.00120 -0.00008 161 7D+2 0.00077 -0.00096 -0.00017 0.00277 -0.00188 162 7D-2 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 163 7 C 1S 0.00000 -0.00013 -0.00008 0.39692 -0.39800 164 2S -0.00002 -0.00003 -0.00001 0.32661 -0.32739 165 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00001 166 2PY -0.00005 0.00018 -0.00019 0.00021 -0.00015 167 2PZ 0.00008 -0.00003 0.00009 -0.00003 0.00037 168 3S 0.00066 -0.00127 -0.00061 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-0.00213 -0.00759 -0.00445 -0.00000 -0.00000 256 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 257 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 258 4PZ 0.00005 0.00044 0.00002 -0.00000 0.00000 246 247 248 249 250 246 4PZ 0.00096 247 14 H 1S -0.00001 0.08300 248 2S -0.00014 0.08611 0.18194 249 3S -0.00020 0.02020 0.06961 0.06373 250 4PX 0.00001 0.00000 0.00000 0.00000 0.00121 251 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 252 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 253 15 H 1S 0.00005 -0.00001 -0.00074 -0.00293 0.00002 254 2S 0.00044 -0.00073 -0.00577 -0.01224 0.00006 255 3S 0.00002 -0.00284 -0.01204 -0.01560 -0.00021 256 4PX 0.00000 0.00006 0.00054 0.00015 0.00004 257 4PY -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 258 4PZ 0.00007 -0.00001 -0.00014 -0.00020 0.00001 251 252 253 254 255 251 4PY 0.00042 252 4PZ -0.00000 0.00029 253 15 H 1S 0.00000 0.00003 0.08346 254 2S 0.00001 0.00033 0.08438 0.17244 255 3S 0.00000 0.00017 0.01873 0.05975 0.04308 256 4PX -0.00000 0.00002 0.00000 0.00000 0.00000 257 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 258 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 256 257 258 256 4PX 0.00052 257 4PY -0.00000 0.00049 258 4PZ 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 C 1S 1.10321 2 2S 0.88521 3 2PX 0.21733 4 2PY 0.21740 5 2PZ 0.22002 6 3S 0.74897 7 3PX 0.48077 8 3PY 0.50436 9 3PZ 0.48067 10 4S 0.43486 11 4PX 0.31163 12 4PY 0.28834 13 4PZ 0.31907 14 5S 0.24942 15 5PX 0.02842 16 5PY -0.01466 17 5PZ 0.04179 18 6D 0 0.00258 19 6D+1 0.00210 20 6D-1 0.00234 21 6D+2 0.00301 22 6D-2 0.00286 23 7D 0 0.00199 24 7D+1 0.00071 25 7D-1 0.01369 26 7D+2 0.00744 27 7D-2 0.03018 28 2 C 1S 1.10317 29 2S 0.88531 30 2PX 0.20109 31 2PY 0.21516 32 2PZ 0.23888 33 3S 0.75654 34 3PX 0.47906 35 3PY 0.50579 36 3PZ 0.52410 37 4S 0.32436 38 4PX 0.33937 39 4PY 0.11045 40 4PZ 0.09172 41 5S -0.49816 42 5PX -0.01941 43 5PY -0.17792 44 5PZ -0.12013 45 6D 0 0.00467 46 6D+1 0.00181 47 6D-1 0.00641 48 6D+2 0.00234 49 6D-2 0.00141 50 7D 0 0.02434 51 7D+1 0.02862 52 7D-1 0.03074 53 7D+2 0.01445 54 7D-2 0.02218 55 3 C 1S 1.10330 56 2S 0.88512 57 2PX 0.17607 58 2PY 0.24386 59 2PZ 0.22952 60 3S 0.77846 61 3PX 0.42625 62 3PY 0.53044 63 3PZ 0.50041 64 4S 0.38849 65 4PX 0.37045 66 4PY 0.17757 67 4PZ 0.20449 68 5S 0.29534 69 5PX 0.05947 70 5PY -0.03631 71 5PZ 0.03654 72 6D 0 0.00399 73 6D+1 0.00111 74 6D-1 0.00568 75 6D+2 0.00279 76 6D-2 0.00236 77 7D 0 0.01166 78 7D+1 0.01072 79 7D-1 0.02811 80 7D+2 0.00706 81 7D-2 0.02996 82 4 C 1S 1.10325 83 2S 0.88520 84 2PX 0.18730 85 2PY 0.23822 86 2PZ 0.22659 87 3S 0.77239 88 3PX 0.44743 89 3PY 0.51966 90 3PZ 0.49608 91 4S 0.39819 92 4PX 0.39449 93 4PY 0.18071 94 4PZ 0.22772 95 5S -0.19494 96 5PX 0.05246 97 5PY -0.15285 98 5PZ 0.07010 99 6D 0 0.00378 100 6D+1 0.00055 101 6D-1 0.00511 102 6D+2 0.00293 103 6D-2 0.00158 104 7D 0 0.00994 105 7D+1 0.00747 106 7D-1 0.02289 107 7D+2 0.00504 108 7D-2 0.01933 109 5 C 1S 1.10354 110 2S 0.88501 111 2PX 0.15780 112 2PY 0.23327 113 2PZ 0.23470 114 3S 0.78161 115 3PX 0.39378 116 3PY 0.48513 117 3PZ 0.52936 118 4S 0.23445 119 4PX 0.25966 120 4PY -0.07389 121 4PZ 0.05459 122 5S 0.16853 123 5PX 0.01298 124 5PY 0.09193 125 5PZ 0.40094 126 6D 0 0.00537 127 6D+1 0.00127 128 6D-1 0.01435 129 6D+2 0.00595 130 6D-2 0.00691 131 7D 0 0.02665 132 7D+1 0.01858 133 7D-1 0.10492 134 7D+2 0.01187 135 7D-2 0.06004 136 6 C 1S 1.10325 137 2S 0.88520 138 2PX 0.18730 139 2PY 0.23822 140 2PZ 0.22659 141 3S 0.77239 142 3PX 0.44743 143 3PY 0.51966 144 3PZ 0.49608 145 4S 0.39819 146 4PX 0.39449 147 4PY 0.18071 148 4PZ 0.22772 149 5S -0.19494 150 5PX 0.05246 151 5PY -0.15285 152 5PZ 0.07010 153 6D 0 0.00378 154 6D+1 0.00055 155 6D-1 0.00511 156 6D+2 0.00293 157 6D-2 0.00158 158 7D 0 0.00994 159 7D+1 0.00747 160 7D-1 0.02289 161 7D+2 0.00504 162 7D-2 0.01933 163 7 C 1S 1.10330 164 2S 0.88512 165 2PX 0.17607 166 2PY 0.24386 167 2PZ 0.22952 168 3S 0.77846 169 3PX 0.42625 170 3PY 0.53044 171 3PZ 0.50041 172 4S 0.38849 173 4PX 0.37045 174 4PY 0.17757 175 4PZ 0.20449 176 5S 0.29534 177 5PX 0.05947 178 5PY -0.03631 179 5PZ 0.03654 180 6D 0 0.00399 181 6D+1 0.00111 182 6D-1 0.00568 183 6D+2 0.00279 184 6D-2 0.00236 185 7D 0 0.01166 186 7D+1 0.01072 187 7D-1 0.02811 188 7D+2 0.00706 189 7D-2 0.02996 190 8 H 1S 0.28216 191 2S 0.53986 192 3S 0.12427 193 4PX 0.00655 194 4PY 0.00655 195 4PZ 0.01352 196 9 H 1S 0.28076 197 2S 0.53328 198 3S 0.12094 199 4PX 0.00727 200 4PY 0.00703 201 4PZ 0.01319 202 10 O 1S 1.08393 203 2S 0.90899 204 2PX 0.31228 205 2PY 0.28506 206 2PZ 0.37336 207 3S 0.99710 208 3PX 0.64722 209 3PY 0.61318 210 3PZ 0.74758 211 4S 0.93275 212 4PX 0.55860 213 4PY 0.37952 214 4PZ 0.63797 215 5S 0.06546 216 5PX 0.05417 217 5PY 0.00043 218 5PZ 0.07773 219 6D 0 0.00042 220 6D+1 0.00000 221 6D-1 0.00040 222 6D+2 0.00119 223 6D-2 0.00047 224 7D 0 0.00224 225 7D+1 -0.00003 226 7D-1 0.00589 227 7D+2 0.00629 228 7D-2 0.00972 229 11 H 1S 0.28076 230 2S 0.53328 231 3S 0.12094 232 4PX 0.00727 233 4PY 0.00703 234 4PZ 0.01319 235 12 H 1S 0.28216 236 2S 0.53986 237 3S 0.12427 238 4PX 0.00655 239 4PY 0.00655 240 4PZ 0.01352 241 13 H 1S 0.28070 242 2S 0.50404 243 3S 0.10170 244 4PX 0.00696 245 4PY 0.00633 246 4PZ 0.01094 247 14 H 1S 0.27939 248 2S 0.51180 249 3S 0.09487 250 4PX 0.01299 251 4PY 0.00568 252 4PZ 0.00491 253 15 H 1S 0.28070 254 2S 0.50404 255 3S 0.10170 256 4PX 0.00696 257 4PY 0.00633 258 4PZ 0.01094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.651986 -0.037643 -0.208276 0.088318 -0.101324 0.088318 2 C -0.037643 5.548284 -0.079167 0.353485 -0.598135 0.353485 3 C -0.208276 -0.079167 6.780711 -1.087324 0.539744 0.053329 4 C 0.088318 0.353485 -1.087324 9.217978 -0.422431 -2.482005 5 C -0.101324 -0.598135 0.539744 -0.422431 5.972624 -0.422431 6 C 0.088318 0.353485 0.053329 -2.482005 -0.422431 9.217978 7 C -0.208276 -0.079167 0.301744 0.053329 0.539744 -1.087324 8 H 0.007210 -0.078365 0.050962 -0.043326 -0.014045 0.043182 9 H 0.002016 0.015098 -0.027435 0.094328 0.021969 0.355168 10 O 0.001827 0.015826 -0.050375 -0.244819 0.685231 -0.244819 11 H 0.002016 0.015098 -0.137569 0.355168 0.021969 0.094328 12 H 0.007210 -0.078365 0.334689 0.043182 -0.014045 -0.043326 13 H 0.495777 -0.116776 -0.039448 0.006282 -0.002821 0.004454 14 H 0.298767 -0.020515 0.028510 -0.006000 0.006063 -0.006000 15 H 0.495777 -0.116776 0.012804 0.004454 -0.002821 0.006282 7 8 9 10 11 12 1 C -0.208276 0.007210 0.002016 0.001827 0.002016 0.007210 2 C -0.079167 -0.078365 0.015098 0.015826 0.015098 -0.078365 3 C 0.301744 0.050962 -0.027435 -0.050375 -0.137569 0.334689 4 C 0.053329 -0.043326 0.094328 -0.244819 0.355168 0.043182 5 C 0.539744 -0.014045 0.021969 0.685231 0.021969 -0.014045 6 C -1.087324 0.043182 0.355168 -0.244819 0.094328 -0.043326 7 C 6.780711 0.334689 -0.137569 -0.050375 -0.027435 0.050962 8 H 0.334689 0.680602 -0.011084 -0.000929 0.000171 -0.000856 9 H -0.137569 -0.011084 0.644828 0.005735 -0.000731 0.000171 10 O -0.050375 -0.000929 0.005735 8.579847 0.005735 -0.000929 11 H -0.027435 0.000171 -0.000731 0.005735 0.644828 -0.011084 12 H 0.050962 -0.000856 0.000171 -0.000929 -0.011084 0.680602 13 H 0.012804 0.003877 -0.000057 -0.000005 0.000025 -0.000132 14 H 0.028510 0.000945 0.000007 -0.000035 0.000007 0.000945 15 H -0.039448 -0.000132 0.000025 -0.000005 -0.000057 0.003877 13 14 15 1 C 0.495777 0.298767 0.495777 2 C -0.116776 -0.020515 -0.116776 3 C -0.039448 0.028510 0.012804 4 C 0.006282 -0.006000 0.004454 5 C -0.002821 0.006063 -0.002821 6 C 0.004454 -0.006000 0.006282 7 C 0.012804 0.028510 -0.039448 8 H 0.003877 0.000945 -0.000132 9 H -0.000057 0.000007 0.000025 10 O -0.000005 -0.000035 -0.000005 11 H 0.000025 0.000007 -0.000057 12 H -0.000132 0.000945 0.003877 13 H 0.626681 -0.052004 -0.028001 14 H -0.052004 0.682434 -0.052004 15 H -0.028001 -0.052004 0.626681 Mulliken charges: 1 1 C -0.583707 2 C 0.903631 3 C -0.472899 4 C 0.069382 5 C -0.209290 6 C 0.069382 7 C -0.472899 8 H 0.027099 9 H 0.037531 10 O -0.701911 11 H 0.037531 12 H 0.027099 13 H 0.089342 14 H 0.090368 15 H 0.089342 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.314654 2 C 0.903631 3 C -0.445800 4 C 0.106913 5 C -0.209290 6 C 0.106913 7 C -0.445800 10 O -0.701911 Electronic spatial extent (au): = 1015.6983 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= 6.6889 Z= 0.0000 Tot= 6.6890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9299 YY= -81.4003 ZZ= -53.3125 XY= 0.1538 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2843 YY= -18.1861 ZZ= 9.9017 XY= 0.1538 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5585 YYY= 60.0772 ZZZ= 0.0000 XYY= 0.5761 XXY= -1.6695 XXZ= -0.0000 XZZ= 0.5023 YZZ= -0.2744 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7685 YYYY= -1357.0064 ZZZZ= -356.9410 XXXY= 2.9292 XXXZ= -0.0000 YYYX= 8.0623 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -192.2527 XXZZ= -81.6205 YYZZ= -236.7525 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.7054 N-N= 3.299020839914D+02 E-N=-1.477273357352D+03 KE= 3.448769725756D+02 Symmetry A' KE= 2.580400327352D+02 Symmetry A" KE= 8.683693984038D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.867922 29.128486 2 O -10.035648 15.954898 3 O -10.035293 15.957801 4 O -10.006902 15.952912 5 O -10.006886 15.952400 6 O -10.001767 15.954052 7 O -9.984194 15.952278 8 O -9.984182 15.953258 9 O -0.789031 2.550546 10 O -0.676219 1.515702 11 O -0.594710 1.464489 12 O -0.572643 1.580527 13 O -0.506386 1.674572 14 O -0.433981 1.399474 15 O -0.403669 1.447173 16 O -0.320428 1.260645 17 O -0.304458 1.243420 18 O -0.283711 1.078355 19 O -0.280104 1.245606 20 O -0.247952 1.231262 21 O -0.246349 1.273447 22 O -0.223225 1.777892 23 O -0.203254 1.113369 24 O -0.185497 1.953816 25 O -0.173578 1.424016 26 O -0.134652 1.433408 27 O -0.087021 1.085154 28 O -0.041022 2.276491 29 O -0.008425 1.603037 30 V 0.108840 0.249815 31 V 0.132542 0.218099 32 V 0.134003 0.224445 33 V 0.144136 0.326220 34 V 0.150482 1.012367 35 V 0.161272 0.226477 36 V 0.166889 0.231055 37 V 0.178244 0.304611 38 V 0.190039 0.908557 39 V 0.191658 0.246031 40 V 0.196808 0.377215 41 V 0.207971 0.332567 42 V 0.211312 0.421132 43 V 0.218043 0.296198 44 V 0.243959 0.315029 45 V 0.248026 0.393298 46 V 0.250321 0.268059 47 V 0.257733 0.619880 48 V 0.268369 0.371997 49 V 0.276920 0.300367 50 V 0.285696 0.438875 51 V 0.286849 0.635975 52 V 0.293194 0.377480 53 V 0.295722 0.442187 54 V 0.303752 0.614264 55 V 0.312581 0.452850 56 V 0.324948 0.440581 57 V 0.328338 0.896967 58 V 0.337950 0.579627 59 V 0.340610 0.692843 60 V 0.344470 1.078124 61 V 0.353351 0.430816 62 V 0.355532 0.683077 63 V 0.372711 0.682734 64 V 0.372858 0.427095 65 V 0.375902 0.906764 66 V 0.381371 0.817181 67 V 0.392564 0.825822 68 V 0.429271 1.347657 69 V 0.434448 1.281987 70 V 0.447681 0.927672 71 V 0.460488 1.265751 72 V 0.480931 1.179900 73 V 0.481372 0.855998 74 V 0.502370 1.418757 75 V 0.510242 0.900792 76 V 0.533690 1.526020 77 V 0.554345 1.116158 78 V 0.580307 1.587876 79 V 0.584269 1.057784 80 V 0.617721 1.965501 81 V 0.649016 1.463571 82 V 0.662288 1.647798 83 V 0.671218 1.304574 84 V 0.672664 1.267120 85 V 0.680407 1.722632 86 V 0.688155 1.516554 87 V 0.696700 1.580680 88 V 0.703273 1.443539 89 V 0.734438 1.533660 90 V 0.743153 1.367619 91 V 0.744085 1.557479 92 V 0.754042 1.556843 93 V 0.766498 1.631659 94 V 0.773156 1.897612 95 V 0.775230 2.004204 96 V 0.793259 1.566457 97 V 0.801603 1.651555 98 V 0.809900 1.254296 99 V 0.824784 1.876903 100 V 0.838615 1.568878 101 V 0.850632 1.910732 102 V 0.865493 2.284290 103 V 0.870149 1.861297 104 V 0.894920 1.744637 105 V 0.906763 1.585930 106 V 0.937993 2.240791 107 V 0.942545 2.288187 108 V 0.942901 1.422875 109 V 0.958010 1.630458 110 V 0.972657 1.762859 111 V 0.984230 1.674219 112 V 0.992390 2.082327 113 V 1.014805 2.402849 114 V 1.019798 1.617649 115 V 1.028191 1.689759 116 V 1.050077 1.458005 117 V 1.050722 1.681188 118 V 1.081672 1.649040 119 V 1.129204 1.586652 120 V 1.159659 1.728209 121 V 1.184580 1.731433 122 V 1.197882 1.732824 123 V 1.248741 1.656195 124 V 1.253009 1.806514 125 V 1.291167 1.710076 126 V 1.300268 2.183405 127 V 1.329258 2.228162 128 V 1.341620 1.884379 129 V 1.367176 2.424846 130 V 1.384160 2.138617 131 V 1.399126 2.296442 132 V 1.415080 2.301707 133 V 1.420640 2.290499 134 V 1.430631 2.060208 135 V 1.437526 1.970819 136 V 1.472672 2.785282 137 V 1.505632 2.743927 138 V 1.516313 2.323221 139 V 1.520279 2.602679 140 V 1.538814 2.488418 141 V 1.550127 2.307518 142 V 1.551862 2.274182 143 V 1.619192 2.176221 144 V 1.651069 2.736085 145 V 1.688050 2.592215 146 V 1.700964 2.182282 147 V 1.727636 2.485897 148 V 1.782002 2.781175 149 V 1.822816 3.176360 150 V 1.838157 3.206629 151 V 1.856240 2.553055 152 V 1.881664 3.047165 153 V 1.929004 2.625731 154 V 1.945815 2.682225 155 V 1.959946 2.681292 156 V 1.965028 2.769237 157 V 1.980398 2.977087 158 V 2.033915 2.643525 159 V 2.066689 2.894060 160 V 2.112932 3.772376 161 V 2.143279 2.990676 162 V 2.165904 2.701632 163 V 2.224136 3.255600 164 V 2.306350 3.086026 165 V 2.346363 3.976987 166 V 2.361542 3.805475 167 V 2.396540 3.394238 168 V 2.447943 3.832014 169 V 2.478004 4.200987 170 V 2.503601 4.228160 171 V 2.521075 3.355812 172 V 2.550576 3.741708 173 V 2.648101 3.711759 174 V 2.672154 4.014485 175 V 2.765478 4.095601 176 V 2.800075 4.121205 177 V 2.823614 6.091825 178 V 2.839385 4.022116 179 V 2.842418 4.066089 180 V 2.850942 3.891193 181 V 2.910337 4.093892 182 V 2.910862 4.399180 183 V 2.926040 4.044917 184 V 2.926922 4.218684 185 V 2.959414 4.572739 186 V 3.035082 6.270244 187 V 3.048389 6.010983 188 V 3.062621 6.158423 189 V 3.063307 6.205962 190 V 3.128344 5.246756 191 V 3.212653 5.804744 192 V 3.229932 5.503428 193 V 3.266591 4.963636 194 V 3.271081 6.123010 195 V 3.293291 5.401345 196 V 3.319162 5.056531 197 V 3.328485 5.037352 198 V 3.385981 5.527121 199 V 3.408161 5.617104 200 V 3.429234 5.892556 201 V 3.483423 5.302666 202 V 3.498760 5.006757 203 V 3.521377 5.603793 204 V 3.530021 5.605117 205 V 3.535135 5.159194 206 V 3.544269 5.078985 207 V 3.601200 6.137605 208 V 3.607300 6.380304 209 V 3.619247 5.791452 210 V 3.638311 5.363295 211 V 3.675409 5.493832 212 V 3.677655 5.829741 213 V 3.725823 5.757011 214 V 3.740451 6.144418 215 V 3.741243 5.321075 216 V 3.758647 5.378712 217 V 3.799292 5.373743 218 V 3.810686 5.537058 219 V 3.823696 6.031876 220 V 3.834303 6.544498 221 V 3.873908 6.441642 222 V 3.895795 5.793077 223 V 3.920996 6.063756 224 V 3.937478 6.118304 225 V 3.952993 5.627863 226 V 3.995345 5.917612 227 V 4.017250 6.012366 228 V 4.081088 6.077544 229 V 4.106974 6.136582 230 V 4.132089 6.126334 231 V 4.236385 6.234495 232 V 4.250599 5.912897 233 V 4.260427 6.231254 234 V 4.322502 6.196602 235 V 4.389525 6.321971 236 V 4.427261 6.571950 237 V 4.601160 7.246710 238 V 4.698126 6.823486 239 V 4.834793 7.190136 240 V 4.920082 7.636407 241 V 5.009038 7.856371 242 V 5.301528 11.826457 243 V 5.342485 8.955472 244 V 5.622467 11.203127 245 V 6.204644 12.233943 246 V 7.049547 10.199696 247 V 7.110449 10.274346 248 V 7.269419 10.431682 249 V 7.488647 10.691384 250 V 7.504234 10.648030 251 V 23.845267 60.276272 252 V 24.081676 60.302055 253 V 24.189305 60.354960 254 V 24.222152 60.368632 255 V 24.263909 60.436061 256 V 24.314098 60.445817 257 V 24.367196 60.469277 258 V 50.286697 123.683896 Total kinetic energy from orbitals= 3.448769725756D+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: C7H7O(-1) para-cresolate Cs Storage needed: 200844 in NPA, 267282 in NBO (********** available) GSVD: LWork= 32772 too small for GESVD, short by 33660 words or 33660 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -9.89180 2 C 1 S Val( 2S) 1.07169 -0.10390 3 C 1 S Ryd( 3S) 0.00035 1.09108 4 C 1 S Ryd( 4S) 0.00006 1.77884 5 C 1 S Ryd( 5S) 0.00000 22.21016 6 C 1 px Val( 2p) 1.18642 0.04205 7 C 1 px Ryd( 3p) 0.00021 0.65772 8 C 1 px Ryd( 4p) 0.00015 0.72613 9 C 1 px Ryd( 5p) 0.00003 2.89616 10 C 1 py Val( 2p) 1.10372 0.04871 11 C 1 py Ryd( 3p) 0.00073 0.65338 12 C 1 py Ryd( 4p) 0.00031 0.85954 13 C 1 py Ryd( 5p) 0.00009 2.92519 14 C 1 pz Val( 2p) 1.19231 0.04275 15 C 1 pz Ryd( 3p) 0.00345 0.70343 16 C 1 pz Ryd( 4p) 0.00004 0.75176 17 C 1 pz Ryd( 5p) 0.00001 3.10055 18 C 1 dxy Ryd( 3d) 0.00121 1.82340 19 C 1 dxy Ryd( 4d) 0.00001 2.89492 20 C 1 dxz Ryd( 3d) 0.00087 1.91031 21 C 1 dxz Ryd( 4d) 0.00006 3.04536 22 C 1 dyz Ryd( 3d) 0.00054 1.94825 23 C 1 dyz Ryd( 4d) 0.00011 3.09044 24 C 1 dx2y2 Ryd( 3d) 0.00127 2.06350 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.26584 26 C 1 dz2 Ryd( 3d) 0.00098 1.97152 27 C 1 dz2 Ryd( 4d) 0.00010 3.14009 28 C 2 S Cor( 1S) 1.99901 -9.85683 29 C 2 S Val( 2S) 0.87230 0.03728 30 C 2 S Ryd( 4S) 0.00053 1.22226 31 C 2 S Ryd( 3S) 0.00012 1.00479 32 C 2 S Ryd( 5S) 0.00001 22.02972 33 C 2 px Val( 2p) 1.14877 0.06469 34 C 2 px Ryd( 4p) 0.00436 0.66626 35 C 2 px Ryd( 3p) 0.00056 0.56531 36 C 2 px Ryd( 5p) 0.00003 2.94120 37 C 2 py Val( 2p) 1.04366 0.10924 38 C 2 py Ryd( 4p) 0.00515 1.42916 39 C 2 py Ryd( 3p) 0.00042 0.97062 40 C 2 py Ryd( 5p) 0.00017 3.51239 41 C 2 pz Val( 2p) 1.09455 0.11147 42 C 2 pz Ryd( 4p) 0.00377 1.08163 43 C 2 pz Ryd( 3p) 0.00028 0.74841 44 C 2 pz Ryd( 5p) 0.00013 3.71138 45 C 2 dxy Ryd( 3d) 0.00021 2.46451 46 C 2 dxy Ryd( 4d) 0.00033 2.46965 47 C 2 dxz Ryd( 3d) 0.00023 2.43505 48 C 2 dxz Ryd( 4d) 0.00017 2.49243 49 C 2 dyz Ryd( 3d) 0.00081 2.70717 50 C 2 dyz Ryd( 4d) 0.00044 3.37696 51 C 2 dx2y2 Ryd( 3d) 0.00063 2.56125 52 C 2 dx2y2 Ryd( 4d) 0.00036 2.93941 53 C 2 dz2 Ryd( 3d) 0.00054 2.85137 54 C 2 dz2 Ryd( 4d) 0.00078 3.17814 55 C 3 S Cor( 1S) 1.99905 -9.85607 56 C 3 S Val( 2S) 0.93188 0.01579 57 C 3 S Ryd( 4S) 0.00124 1.38377 58 C 3 S Ryd( 3S) 0.00012 0.68388 59 C 3 S Ryd( 5S) 0.00001 21.92742 60 C 3 px Val( 2p) 1.03772 0.05709 61 C 3 px Ryd( 4p) 0.00184 0.68068 62 C 3 px Ryd( 3p) 0.00111 0.50019 63 C 3 px Ryd( 5p) 0.00001 2.90404 64 C 3 py Val( 2p) 1.10226 0.11392 65 C 3 py Ryd( 4p) 0.00407 1.14641 66 C 3 py Ryd( 3p) 0.00037 0.82370 67 C 3 py Ryd( 5p) 0.00012 3.54958 68 C 3 pz Val( 2p) 1.12418 0.11949 69 C 3 pz Ryd( 4p) 0.00483 1.26427 70 C 3 pz Ryd( 3p) 0.00059 0.75252 71 C 3 pz Ryd( 5p) 0.00011 3.41201 72 C 3 dxy Ryd( 3d) 0.00041 1.79576 73 C 3 dxy Ryd( 4d) 0.00018 3.00699 74 C 3 dxz Ryd( 3d) 0.00023 1.75796 75 C 3 dxz Ryd( 4d) 0.00008 2.95086 76 C 3 dyz Ryd( 3d) 0.00083 2.43287 77 C 3 dyz Ryd( 4d) 0.00052 3.68146 78 C 3 dx2y2 Ryd( 3d) 0.00120 2.42485 79 C 3 dx2y2 Ryd( 4d) 0.00014 3.48529 80 C 3 dz2 Ryd( 3d) 0.00098 2.21000 81 C 3 dz2 Ryd( 4d) 0.00025 3.54327 82 C 4 S Cor( 1S) 1.99907 -9.84227 83 C 4 S Val( 2S) 0.96844 0.00792 84 C 4 S Ryd( 4S) 0.00240 1.24783 85 C 4 S Ryd( 3S) 0.00009 0.81801 86 C 4 S Ryd( 5S) 0.00001 22.30248 87 C 4 px Val( 2p) 1.10921 0.06635 88 C 4 px Ryd( 3p) 0.00413 0.63374 89 C 4 px Ryd( 4p) 0.00078 0.64591 90 C 4 px Ryd( 5p) 0.00003 2.82202 91 C 4 py Val( 2p) 1.07926 0.13308 92 C 4 py Ryd( 4p) 0.00583 1.12212 93 C 4 py Ryd( 3p) 0.00035 1.01343 94 C 4 py Ryd( 5p) 0.00013 3.40744 95 C 4 pz Val( 2p) 1.13619 0.12653 96 C 4 pz Ryd( 4p) 0.00483 1.20760 97 C 4 pz Ryd( 3p) 0.00073 0.97790 98 C 4 pz Ryd( 5p) 0.00014 3.32198 99 C 4 dxy Ryd( 3d) 0.00026 1.58085 100 C 4 dxy Ryd( 4d) 0.00018 3.24776 101 C 4 dxz Ryd( 3d) 0.00040 1.52184 102 C 4 dxz Ryd( 4d) 0.00005 3.17377 103 C 4 dyz Ryd( 3d) 0.00089 2.32552 104 C 4 dyz Ryd( 4d) 0.00045 3.83260 105 C 4 dx2y2 Ryd( 3d) 0.00129 2.31237 106 C 4 dx2y2 Ryd( 4d) 0.00009 3.63401 107 C 4 dz2 Ryd( 3d) 0.00141 1.99813 108 C 4 dz2 Ryd( 4d) 0.00019 3.68367 109 C 5 S Cor( 1S) 1.99904 -9.90432 110 C 5 S Val( 2S) 0.81696 0.08329 111 C 5 S Ryd( 3S) 0.00310 1.56897 112 C 5 S Ryd( 4S) 0.00004 3.84296 113 C 5 S Ryd( 5S) 0.00001 18.06983 114 C 5 px Val( 2p) 0.87921 0.09667 115 C 5 px Ryd( 4p) 0.00123 0.89554 116 C 5 px Ryd( 3p) 0.00044 0.44815 117 C 5 px Ryd( 5p) 0.00017 2.79094 118 C 5 py Val( 2p) 0.84488 0.18065 119 C 5 py Ryd( 4p) 0.01785 1.35520 120 C 5 py Ryd( 3p) 0.00050 0.61332 121 C 5 py Ryd( 5p) 0.00008 3.21212 122 C 5 pz Val( 2p) 1.05203 0.14412 123 C 5 pz Ryd( 4p) 0.00443 1.58940 124 C 5 pz Ryd( 3p) 0.00046 0.52820 125 C 5 pz Ryd( 5p) 0.00025 2.68940 126 C 5 dxy Ryd( 4d) 0.00157 2.92148 127 C 5 dxy Ryd( 3d) 0.00018 2.08210 128 C 5 dxz Ryd( 4d) 0.00018 2.85502 129 C 5 dxz Ryd( 3d) 0.00004 2.07388 130 C 5 dyz Ryd( 4d) 0.00198 3.24329 131 C 5 dyz Ryd( 3d) 0.00018 3.15303 132 C 5 dx2y2 Ryd( 4d) 0.00064 3.21442 133 C 5 dx2y2 Ryd( 3d) 0.00026 2.52814 134 C 5 dz2 Ryd( 4d) 0.00054 3.25375 135 C 5 dz2 Ryd( 3d) 0.00064 2.99645 136 C 6 S Cor( 1S) 1.99907 -9.84227 137 C 6 S Val( 2S) 0.96844 0.00792 138 C 6 S Ryd( 4S) 0.00240 1.24783 139 C 6 S Ryd( 3S) 0.00009 0.81801 140 C 6 S Ryd( 5S) 0.00001 22.30248 141 C 6 px Val( 2p) 1.10921 0.06635 142 C 6 px Ryd( 3p) 0.00413 0.63374 143 C 6 px Ryd( 4p) 0.00078 0.64591 144 C 6 px Ryd( 5p) 0.00003 2.82202 145 C 6 py Val( 2p) 1.07926 0.13308 146 C 6 py Ryd( 4p) 0.00583 1.12212 147 C 6 py Ryd( 3p) 0.00035 1.01343 148 C 6 py Ryd( 5p) 0.00013 3.40744 149 C 6 pz Val( 2p) 1.13619 0.12653 150 C 6 pz Ryd( 4p) 0.00483 1.20760 151 C 6 pz Ryd( 3p) 0.00073 0.97790 152 C 6 pz Ryd( 5p) 0.00014 3.32198 153 C 6 dxy Ryd( 3d) 0.00026 1.58085 154 C 6 dxy Ryd( 4d) 0.00018 3.24776 155 C 6 dxz Ryd( 3d) 0.00040 1.52184 156 C 6 dxz Ryd( 4d) 0.00005 3.17377 157 C 6 dyz Ryd( 3d) 0.00089 2.32552 158 C 6 dyz Ryd( 4d) 0.00045 3.83260 159 C 6 dx2y2 Ryd( 3d) 0.00129 2.31237 160 C 6 dx2y2 Ryd( 4d) 0.00009 3.63401 161 C 6 dz2 Ryd( 3d) 0.00141 1.99813 162 C 6 dz2 Ryd( 4d) 0.00019 3.68367 163 C 7 S Cor( 1S) 1.99905 -9.85607 164 C 7 S Val( 2S) 0.93188 0.01579 165 C 7 S Ryd( 4S) 0.00124 1.38377 166 C 7 S Ryd( 3S) 0.00012 0.68388 167 C 7 S Ryd( 5S) 0.00001 21.92742 168 C 7 px Val( 2p) 1.03772 0.05709 169 C 7 px Ryd( 4p) 0.00184 0.68068 170 C 7 px Ryd( 3p) 0.00111 0.50019 171 C 7 px Ryd( 5p) 0.00001 2.90404 172 C 7 py Val( 2p) 1.10226 0.11392 173 C 7 py Ryd( 4p) 0.00407 1.14641 174 C 7 py Ryd( 3p) 0.00037 0.82370 175 C 7 py Ryd( 5p) 0.00012 3.54958 176 C 7 pz Val( 2p) 1.12418 0.11949 177 C 7 pz Ryd( 4p) 0.00483 1.26427 178 C 7 pz Ryd( 3p) 0.00059 0.75252 179 C 7 pz Ryd( 5p) 0.00011 3.41201 180 C 7 dxy Ryd( 3d) 0.00041 1.79576 181 C 7 dxy Ryd( 4d) 0.00018 3.00699 182 C 7 dxz Ryd( 3d) 0.00023 1.75796 183 C 7 dxz Ryd( 4d) 0.00008 2.95086 184 C 7 dyz Ryd( 3d) 0.00083 2.43287 185 C 7 dyz Ryd( 4d) 0.00052 3.68146 186 C 7 dx2y2 Ryd( 3d) 0.00120 2.42485 187 C 7 dx2y2 Ryd( 4d) 0.00014 3.48529 188 C 7 dz2 Ryd( 3d) 0.00098 2.21000 189 C 7 dz2 Ryd( 4d) 0.00025 3.54327 190 H 8 S Val( 1S) 0.82987 0.18627 191 H 8 S Ryd( 2S) 0.00262 0.52090 192 H 8 S Ryd( 3S) 0.00015 2.44702 193 H 8 px Ryd( 2p) 0.00021 2.08709 194 H 8 py Ryd( 2p) 0.00012 2.82714 195 H 8 pz Ryd( 2p) 0.00023 3.02333 196 H 9 S Val( 1S) 0.81709 0.21120 197 H 9 S Ryd( 2S) 0.00430 0.49880 198 H 9 S Ryd( 3S) 0.00017 2.48508 199 H 9 px Ryd( 2p) 0.00027 2.10812 200 H 9 py Ryd( 2p) 0.00013 2.86875 201 H 9 pz Ryd( 2p) 0.00021 3.00075 202 O 10 S Cor( 1S) 1.99979 -18.62482 203 O 10 S Val( 2S) 1.70670 -0.64677 204 O 10 S Ryd( 4S) 0.00038 1.69812 205 O 10 S Ryd( 3S) 0.00015 1.68818 206 O 10 S Ryd( 5S) 0.00000 49.87407 207 O 10 px Val( 2p) 1.62641 -0.02839 208 O 10 px Ryd( 3p) 0.00173 0.60423 209 O 10 px Ryd( 4p) 0.00007 1.38434 210 O 10 px Ryd( 5p) 0.00000 5.17338 211 O 10 py Val( 2p) 1.53921 -0.06051 212 O 10 py Ryd( 3p) 0.00119 0.68608 213 O 10 py Ryd( 4p) 0.00015 1.83873 214 O 10 py Ryd( 5p) 0.00004 5.42123 215 O 10 pz Val( 2p) 1.90137 -0.03237 216 O 10 pz Ryd( 3p) 0.00551 0.73771 217 O 10 pz Ryd( 4p) 0.00003 1.77326 218 O 10 pz Ryd( 5p) 0.00000 5.38671 219 O 10 dxy Ryd( 3d) 0.00397 2.02191 220 O 10 dxy Ryd( 4d) 0.00003 7.20573 221 O 10 dxz Ryd( 3d) 0.00005 1.80276 222 O 10 dxz Ryd( 4d) 0.00000 7.02817 223 O 10 dyz Ryd( 3d) 0.00491 2.14226 224 O 10 dyz Ryd( 4d) 0.00008 7.30187 225 O 10 dx2y2 Ryd( 3d) 0.00475 2.22365 226 O 10 dx2y2 Ryd( 4d) 0.00002 7.23767 227 O 10 dz2 Ryd( 3d) 0.00173 1.95548 228 O 10 dz2 Ryd( 4d) 0.00001 7.09302 229 H 11 S Val( 1S) 0.81709 0.21120 230 H 11 S Ryd( 2S) 0.00430 0.49880 231 H 11 S Ryd( 3S) 0.00017 2.48508 232 H 11 px Ryd( 2p) 0.00027 2.10812 233 H 11 py Ryd( 2p) 0.00013 2.86875 234 H 11 pz Ryd( 2p) 0.00021 3.00075 235 H 12 S Val( 1S) 0.82987 0.18627 236 H 12 S Ryd( 2S) 0.00262 0.52090 237 H 12 S Ryd( 3S) 0.00015 2.44702 238 H 12 px Ryd( 2p) 0.00021 2.08709 239 H 12 py Ryd( 2p) 0.00012 2.82714 240 H 12 pz Ryd( 2p) 0.00023 3.02333 241 H 13 S Val( 1S) 0.81524 0.15288 242 H 13 S Ryd( 2S) 0.00102 0.76865 243 H 13 S Ryd( 3S) 0.00012 2.27344 244 H 13 px Ryd( 2p) 0.00013 2.26337 245 H 13 py Ryd( 2p) 0.00014 2.37369 246 H 13 pz Ryd( 2p) 0.00019 2.63199 247 H 14 S Val( 1S) 0.82311 0.14936 248 H 14 S Ryd( 2S) 0.00185 0.66879 249 H 14 S Ryd( 3S) 0.00011 2.39862 250 H 14 px Ryd( 2p) 0.00026 2.82963 251 H 14 py Ryd( 2p) 0.00013 2.28196 252 H 14 pz Ryd( 2p) 0.00010 2.07605 253 H 15 S Val( 1S) 0.81524 0.15288 254 H 15 S Ryd( 2S) 0.00102 0.76865 255 H 15 S Ryd( 3S) 0.00012 2.27344 256 H 15 px Ryd( 2p) 0.00013 2.26337 257 H 15 py Ryd( 2p) 0.00014 2.37369 258 H 15 pz Ryd( 2p) 0.00019 2.63199 WARNING: 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 Population inversion found on atom O 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.56415 1.99933 4.55414 0.01069 6.56415 C 2 -0.17832 1.99901 4.15927 0.02004 6.17832 C 3 -0.21434 1.99905 4.19605 0.01924 6.21434 C 4 -0.31683 1.99907 4.29310 0.02466 6.31683 C 5 0.37309 1.99904 3.59307 0.03480 5.62691 C 6 -0.31683 1.99907 4.29310 0.02466 6.31683 C 7 -0.21434 1.99905 4.19605 0.01924 6.21434 H 8 0.16681 0.00000 0.82987 0.00332 0.83319 H 9 0.17782 0.00000 0.81709 0.00508 0.82218 O 10 -0.79830 1.99979 6.77369 0.02482 8.79830 H 11 0.17782 0.00000 0.81709 0.00508 0.82218 H 12 0.16681 0.00000 0.82987 0.00332 0.83319 H 13 0.18316 0.00000 0.81524 0.00160 0.81684 H 14 0.17444 0.00000 0.82311 0.00245 0.82556 H 15 0.18316 0.00000 0.81524 0.00160 0.81684 ======================================================================= * Total * -1.00000 15.99341 41.80597 0.20062 58.00000 Natural Population -------------------------------------------------------- Core 15.99341 ( 99.9588% of 16) Valence 41.80597 ( 99.5380% of 42) Natural Minimal Basis 57.79938 ( 99.6541% of 58) Natural Rydberg Basis 0.20062 ( 0.3459% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.48) C 2 [core]2S( 0.87)2p( 3.29)4p( 0.01) C 3 [core]2S( 0.93)2p( 3.26)4p( 0.01) C 4 [core]2S( 0.97)2p( 3.32)3p( 0.01)4p( 0.01) C 5 [core]2S( 0.82)2p( 2.78)4p( 0.02) C 6 [core]2S( 0.97)2p( 3.32)3p( 0.01)4p( 0.01) C 7 [core]2S( 0.93)2p( 3.26)4p( 0.01) H 8 1S( 0.83) H 9 1S( 0.82) O 10 [core]2S( 1.71)2p( 5.07)3p( 0.01)3d( 0.02) H 11 1S( 0.82) H 12 1S( 0.83) H 13 1S( 0.82) H 14 1S( 0.82) H 15 1S( 0.82) 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 54.95237 3.04763 8 16 0 5 3 3 0.51 2(2) 1.90 54.95237 3.04763 8 16 0 5 3 3 0.51 3(1) 1.80 54.95237 3.04763 8 16 0 5 3 3 0.51 4(2) 1.80 54.95237 3.04763 8 16 0 5 3 3 0.51 5(1) 1.70 56.19570 1.80430 8 18 0 3 1 3 0.51 6(2) 1.70 56.31874 1.68126 8 18 0 3 1 3 0.35 7(3) 1.70 56.19570 1.80430 8 18 0 3 1 3 0.51 8(4) 1.70 56.19570 1.80430 8 18 0 3 1 3 0.51 9(5) 1.70 56.31874 1.68126 8 18 0 3 1 3 0.35 10(1) 1.60 55.96306 2.03694 8 17 0 4 1 3 0.42 11(2) 1.60 55.96306 2.03694 8 17 0 4 1 3 0.42 12(1) 1.50 55.96306 2.03694 8 17 0 4 1 3 0.42 13(2) 1.50 56.24912 1.75088 8 18 0 3 0 3 0.51 14(3) 1.50 55.96306 2.03694 8 17 0 4 1 3 0.42 15(4) 1.50 56.24912 1.75088 8 18 0 3 0 3 0.51 16(5) 1.50 55.96306 2.03694 8 17 0 4 1 3 0.42 17(6) 1.50 56.24912 1.75088 8 18 0 3 0 3 0.51 18(7) 1.50 55.96306 2.03694 8 17 0 4 1 3 0.42 19(8) 1.50 56.24912 1.75088 8 18 0 3 0 3 0.51 20(9) 1.50 55.96306 2.03694 8 17 0 4 1 3 0.42 21(1) 1.70 56.31874 1.68126 8 18 0 3 1 3 0.35 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99342 ( 99.959% of 16) Valence Lewis 40.32532 ( 96.013% of 42) ================== ============================ Total Lewis 56.31874 ( 97.101% of 58) ----------------------------------------------------- Valence non-Lewis 1.55375 ( 2.679% of 58) Rydberg non-Lewis 0.12752 ( 0.220% of 58) ================== ============================ Total non-Lewis 1.68126 ( 2.899% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98391) BD ( 1) C 1 - C 2 ( 50.54%) 0.7109* C 1 s( 31.86%)p 2.14( 68.06%)d 0.00( 0.09%) 0.0003 0.5642 0.0145 0.0006 0.0001 0.0248 -0.0009 0.0003 0.0002 -0.8244 0.0060 0.0151 -0.0042 0.0000 0.0000 0.0000 -0.0000 -0.0025 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0261 0.0010 -0.0139 0.0003 ( 49.46%) 0.7033* C 2 s( 31.07%)p 2.22( 68.88%)d 0.00( 0.05%) -0.0001 0.5574 0.0000 -0.0023 -0.0006 -0.0216 0.0002 0.0009 -0.0001 0.8295 -0.0059 -0.0131 0.0006 0.0000 0.0000 0.0000 -0.0000 -0.0020 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 -0.0178 -0.0035 -0.0037 0.0112 2. (1.98887) BD ( 1) C 1 - H 13 ( 59.26%) 0.7698* C 1 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) -0.0001 0.4766 -0.0037 -0.0004 -0.0002 0.3979 0.0016 0.0031 0.0003 0.3377 -0.0097 0.0031 -0.0013 -0.7067 -0.0088 -0.0016 0.0009 0.0097 0.0003 -0.0184 -0.0021 -0.0133 -0.0024 0.0023 0.0008 0.0140 0.0022 ( 40.74%) 0.6383* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0001 -0.0075 -0.0051 0.0123 3. (1.98462) BD ( 1) C 1 - H 14 ( 59.18%) 0.7693* C 1 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) 0.0001 -0.4764 0.0066 -0.0003 -0.0003 0.8255 0.0039 0.0058 0.0002 -0.3008 0.0100 -0.0008 0.0012 0.0000 0.0000 0.0000 -0.0000 0.0188 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0037 0.0133 0.0017 ( 40.82%) 0.6389* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0047 0.0000 -0.0144 0.0045 0.0000 4. (1.98887) BD ( 1) C 1 - H 15 ( 59.26%) 0.7698* C 1 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) -0.0001 0.4766 -0.0037 -0.0004 -0.0002 0.3979 0.0016 0.0031 0.0003 0.3377 -0.0097 0.0031 -0.0013 0.7067 0.0088 0.0016 -0.0009 0.0097 0.0003 0.0184 0.0021 0.0133 0.0024 0.0023 0.0008 0.0140 0.0022 ( 40.74%) 0.6383* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0001 -0.0075 -0.0051 -0.0123 5. (1.97104) BD ( 1) C 2 - C 3 ( 50.70%) 0.7120* C 2 s( 34.40%)p 1.90( 65.53%)d 0.00( 0.08%) 0.0000 0.5865 -0.0008 0.0009 0.0003 0.0011 -0.0004 -0.0001 -0.0001 -0.3942 -0.0098 0.0087 -0.0007 0.7066 -0.0195 -0.0033 0.0015 0.0001 -0.0003 -0.0009 -0.0011 -0.0183 0.0024 -0.0113 -0.0101 0.0137 0.0005 ( 49.30%) 0.7022* C 3 s( 36.22%)p 1.76( 63.68%)d 0.00( 0.10%) 0.0001 0.6018 -0.0046 0.0048 0.0002 -0.0043 -0.0014 -0.0001 -0.0002 0.4404 -0.0287 -0.0009 -0.0019 -0.6647 -0.0001 0.0145 -0.0047 -0.0004 0.0004 0.0002 -0.0001 -0.0154 -0.0074 -0.0129 0.0034 0.0231 -0.0022 6. (1.97104) BD ( 1) C 2 - C 7 ( 50.70%) 0.7120* C 2 s( 34.40%)p 1.90( 65.53%)d 0.00( 0.08%) 0.0000 0.5865 -0.0008 0.0009 0.0003 0.0011 -0.0004 -0.0001 -0.0001 -0.3942 -0.0098 0.0087 -0.0007 -0.7066 0.0195 0.0033 -0.0015 0.0001 -0.0003 0.0009 0.0011 0.0183 -0.0024 -0.0113 -0.0101 0.0137 0.0005 ( 49.30%) 0.7022* C 7 s( 36.22%)p 1.76( 63.68%)d 0.00( 0.10%) 0.0001 0.6018 -0.0046 0.0048 0.0002 -0.0043 -0.0014 -0.0001 -0.0002 0.4404 -0.0287 -0.0009 -0.0019 0.6647 0.0001 -0.0145 0.0047 -0.0004 0.0004 -0.0002 0.0001 0.0154 0.0074 -0.0129 0.0034 0.0231 -0.0022 7. (1.97758) BD ( 1) C 3 - C 4 ( 50.82%) 0.7129* C 3 s( 37.03%)p 1.70( 62.87%)d 0.00( 0.10%) -0.0001 0.6083 -0.0169 -0.0013 0.0002 0.0006 0.0003 -0.0000 0.0000 -0.7913 0.0189 0.0095 -0.0025 0.0263 -0.0352 0.0096 -0.0023 0.0001 -0.0001 -0.0000 -0.0001 0.0061 -0.0027 -0.0299 0.0013 -0.0038 -0.0094 ( 49.18%) 0.7013* C 4 s( 37.20%)p 1.69( 62.69%)d 0.00( 0.12%) -0.0001 0.6092 -0.0297 0.0010 0.0001 -0.0005 -0.0004 0.0002 -0.0001 0.7903 -0.0296 -0.0080 0.0034 0.0047 -0.0325 0.0131 -0.0033 -0.0000 0.0001 0.0000 -0.0001 -0.0069 0.0017 -0.0314 -0.0021 -0.0057 -0.0094 8. (1.79535) BD ( 2) C 3 - C 4 ( 47.49%) 0.6891* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0001 -0.0015 -0.0007 -0.0002 0.9988 0.0332 0.0327 -0.0006 0.0006 0.0005 0.0008 0.0000 -0.0063 0.0004 -0.0000 0.0001 -0.0110 -0.0095 -0.0029 -0.0012 0.0006 -0.0003 0.0000 -0.0000 0.0004 -0.0002 ( 52.51%) 0.7247* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0001 0.0002 0.0002 0.9991 0.0286 0.0248 -0.0015 0.0014 0.0002 -0.0002 -0.0000 -0.0087 -0.0005 -0.0004 -0.0001 0.0130 0.0071 -0.0074 -0.0002 0.0000 0.0000 -0.0003 0.0001 -0.0000 0.0000 9. (1.98038) BD ( 1) C 3 - H 12 ( 58.60%) 0.7655* C 3 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) -0.0004 0.5156 0.0194 -0.0037 -0.0004 0.0045 -0.0003 0.0003 0.0000 0.4210 0.0084 -0.0080 -0.0016 0.7453 -0.0005 -0.0121 -0.0032 -0.0000 0.0001 0.0004 -0.0001 0.0163 0.0061 -0.0079 0.0040 0.0157 0.0018 ( 41.40%) 0.6434* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0032 0.0009 -0.0001 -0.0080 -0.0143 10. (1.97630) BD ( 1) C 4 - C 5 ( 51.00%) 0.7142* C 4 s( 34.78%)p 1.87( 65.10%)d 0.00( 0.12%) 0.0000 0.5897 0.0075 0.0023 0.0012 -0.0047 -0.0001 0.0000 -0.0001 -0.4498 0.0328 -0.0032 0.0009 -0.6688 -0.0064 0.0140 -0.0031 0.0000 0.0001 0.0002 -0.0000 0.0189 0.0059 -0.0124 0.0033 0.0262 -0.0015 ( 49.00%) 0.7000* C 5 s( 34.26%)p 1.92( 65.68%)d 0.00( 0.05%) 0.0000 0.5852 0.0134 -0.0005 0.0004 -0.0003 -0.0000 -0.0001 0.0000 0.3955 0.0252 -0.0125 0.0010 0.7067 -0.0126 -0.0030 -0.0020 0.0000 0.0000 0.0001 -0.0000 0.0184 -0.0027 -0.0040 -0.0017 0.0121 0.0011 11. (1.98108) BD ( 1) C 4 - H 11 ( 59.17%) 0.7692* C 4 s( 27.92%)p 2.58( 72.02%)d 0.00( 0.07%) -0.0003 0.5282 0.0146 -0.0042 -0.0011 0.0075 -0.0000 -0.0002 0.0000 -0.4106 0.0095 0.0074 0.0027 0.7424 -0.0028 -0.0119 -0.0021 -0.0002 -0.0001 0.0005 0.0001 -0.0147 -0.0078 -0.0066 0.0023 0.0178 0.0026 ( 40.83%) 0.6390* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0035 0.0009 -0.0001 0.0090 -0.0130 12. (1.97630) BD ( 1) C 5 - C 6 ( 49.00%) 0.7000* C 5 s( 34.26%)p 1.92( 65.68%)d 0.00( 0.05%) 0.0000 0.5852 0.0134 -0.0005 0.0004 -0.0003 -0.0000 -0.0001 0.0000 0.3955 0.0252 -0.0125 0.0010 -0.7067 0.0126 0.0030 0.0020 0.0000 0.0000 -0.0001 0.0000 -0.0184 0.0027 -0.0040 -0.0017 0.0121 0.0011 ( 51.00%) 0.7142* C 6 s( 34.78%)p 1.87( 65.10%)d 0.00( 0.12%) 0.0000 0.5897 0.0075 0.0023 0.0012 -0.0047 -0.0001 0.0000 -0.0001 -0.4498 0.0328 -0.0032 0.0009 0.6688 0.0064 -0.0140 0.0031 0.0000 0.0001 -0.0002 0.0000 -0.0189 -0.0059 -0.0124 0.0033 0.0262 -0.0015 13. (1.99386) BD ( 1) C 5 - O 10 ( 36.24%) 0.6020* C 5 s( 31.17%)p 2.21( 68.75%)d 0.00( 0.08%) -0.0000 0.5571 -0.0363 0.0012 -0.0014 -0.0156 -0.0006 -0.0004 -0.0003 -0.8267 0.0614 0.0111 0.0021 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0250 0.0034 -0.0104 0.0085 ( 63.76%) 0.7985* O 10 s( 38.58%)p 1.58( 61.02%)d 0.01( 0.40%) 0.0000 0.6210 -0.0112 -0.0052 -0.0001 -0.0175 0.0003 0.0001 0.0000 0.7805 -0.0253 0.0036 -0.0013 -0.0000 0.0000 -0.0000 -0.0000 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0538 -0.0041 -0.0330 -0.0021 14. (1.98616) BD ( 2) C 5 - O 10 ( 24.33%) 0.4932* C 5 s( 0.01%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 0.0090 -0.0006 0.0004 0.0002 0.9978 0.0428 0.0262 0.0183 -0.0127 0.0015 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0365 0.0052 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0005 0.0000 0.0001 ( 75.67%) 0.8699* O 10 s( 0.01%)p 1.00( 99.74%)d 0.00( 0.25%) -0.0000 0.0097 -0.0000 -0.0002 -0.0000 0.9985 -0.0149 -0.0062 -0.0011 0.0146 -0.0002 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0500 0.0011 -0.0000 0.0000 -0.0000 0.0000 -0.0011 -0.0001 -0.0006 -0.0000 15. (1.97758) BD ( 1) C 6 - C 7 ( 49.18%) 0.7013* C 6 s( 37.20%)p 1.69( 62.69%)d 0.00( 0.12%) -0.0001 0.6092 -0.0297 0.0010 0.0001 -0.0005 -0.0004 0.0002 -0.0001 0.7903 -0.0296 -0.0080 0.0034 -0.0047 0.0325 -0.0131 0.0033 -0.0000 0.0001 -0.0000 0.0001 0.0069 -0.0017 -0.0314 -0.0021 -0.0057 -0.0094 ( 50.82%) 0.7129* C 7 s( 37.03%)p 1.70( 62.87%)d 0.00( 0.10%) -0.0001 0.6083 -0.0169 -0.0013 0.0002 0.0006 0.0003 -0.0000 0.0000 -0.7913 0.0189 0.0095 -0.0025 -0.0263 0.0352 -0.0096 0.0023 0.0001 -0.0001 0.0000 0.0001 -0.0061 0.0027 -0.0299 0.0013 -0.0038 -0.0094 16. (1.79535) BD ( 2) C 6 - C 7 ( 52.51%) 0.7247* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0001 0.0002 0.0002 0.9991 0.0286 0.0248 -0.0015 0.0014 0.0002 -0.0002 -0.0000 0.0087 0.0005 0.0004 0.0001 0.0130 0.0071 0.0074 0.0002 -0.0000 -0.0000 -0.0003 0.0001 -0.0000 0.0000 ( 47.49%) 0.6891* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0001 -0.0015 -0.0007 -0.0002 0.9988 0.0332 0.0327 -0.0006 0.0006 0.0005 0.0008 0.0000 0.0063 -0.0004 0.0000 -0.0001 -0.0110 -0.0095 0.0029 0.0012 -0.0006 0.0003 0.0000 -0.0000 0.0004 -0.0002 17. (1.98108) BD ( 1) C 6 - H 9 ( 59.17%) 0.7692* C 6 s( 27.92%)p 2.58( 72.02%)d 0.00( 0.07%) 0.0003 -0.5282 -0.0146 0.0042 0.0011 -0.0075 0.0000 0.0002 -0.0000 0.4106 -0.0095 -0.0074 -0.0027 0.7424 -0.0028 -0.0119 -0.0021 0.0002 0.0001 0.0005 0.0001 -0.0147 -0.0078 0.0066 -0.0023 -0.0178 -0.0026 ( 40.83%) 0.6390* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0035 -0.0009 0.0001 -0.0090 -0.0130 18. (1.98038) BD ( 1) C 7 - H 8 ( 58.60%) 0.7655* C 7 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0004 -0.5156 -0.0194 0.0037 0.0004 -0.0045 0.0003 -0.0003 -0.0000 -0.4210 -0.0084 0.0080 0.0016 0.7453 -0.0005 -0.0121 -0.0032 0.0000 -0.0001 0.0004 -0.0001 0.0163 0.0061 0.0079 -0.0040 -0.0157 -0.0018 ( 41.40%) 0.6434* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0032 -0.0009 0.0001 0.0080 -0.0143 19. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99901) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 21. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 22. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 23. (1.99904) CR ( 1) C 5 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 24. (1.99907) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 25. (1.99905) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 26. (1.99979) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.15037) LP ( 1) C 2 s( 0.01%)p99.99( 99.98%)d 0.58( 0.01%) 0.0000 0.0108 0.0040 0.0024 0.0003 0.9991 0.0268 0.0206 -0.0008 0.0188 0.0023 0.0017 0.0006 -0.0000 -0.0000 -0.0000 0.0000 -0.0075 0.0032 -0.0000 -0.0000 -0.0000 0.0000 0.0018 0.0026 -0.0010 -0.0014 28. (1.97803) LP ( 1) O 10 s( 61.37%)p 0.63( 38.56%)d 0.00( 0.07%) -0.0004 0.7834 0.0056 0.0026 0.0001 0.0015 -0.0000 0.0000 0.0000 -0.6209 0.0059 -0.0026 -0.0027 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0227 0.0006 0.0122 -0.0001 29. (1.90717) LP ( 2) O 10 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0222 0.0014 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0504 -0.0037 0.0000 0.0000 0.0000 0.0000 30. (0.00346) RY*( 1) C 1 s( 0.00%)p 1.00( 96.37%)d 0.04( 3.63%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0129 0.9806 -0.0372 -0.0235 -0.0000 -0.0000 -0.0756 0.0923 0.1139 0.0953 -0.0000 -0.0000 -0.0000 -0.0000 31. (0.00106) RY*( 2) C 1 s( 0.20%)p99.99( 20.98%)d99.99( 78.82%) 0.0000 -0.0016 -0.0113 0.0437 0.0010 0.0196 -0.3603 -0.2316 -0.1469 0.0010 -0.0534 -0.0262 0.0295 0.0000 0.0000 0.0000 -0.0000 -0.8087 0.0599 0.0000 0.0000 0.0000 0.0000 -0.0682 0.1909 0.1364 -0.2662 32. (0.00051) RY*( 3) C 1 s( 9.95%)p 6.37( 63.43%)d 2.68( 26.62%) 0.0000 0.0044 -0.0102 0.3150 -0.0116 -0.0043 0.1463 -0.0878 0.0003 0.0254 0.7507 0.1391 0.1468 0.0000 -0.0000 -0.0000 0.0000 0.0105 -0.0061 -0.0000 -0.0000 0.0000 -0.0000 -0.4298 0.2725 -0.0837 0.0115 33. (0.00023) RY*( 4) C 1 s( 17.70%)p 3.73( 65.96%)d 0.92( 16.34%) -0.0000 0.0088 0.4161 -0.0546 0.0285 -0.0003 -0.1951 0.1007 -0.0032 0.0010 0.5000 -0.3604 -0.4811 0.0000 0.0000 0.0000 -0.0000 -0.0026 -0.0072 -0.0000 0.0000 -0.0000 0.0000 0.2862 -0.2135 0.1565 -0.1065 34. (0.00017) RY*( 5) C 1 s( 0.00%)p 1.00( 7.56%)d12.23( 92.44%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0052 -0.0478 0.2690 0.0305 0.0000 0.0000 -0.2267 0.2520 0.6611 -0.6103 -0.0000 0.0000 0.0000 -0.0000 35. (0.00011) RY*( 6) C 1 s( 0.86%)p86.48( 74.67%)d28.33( 24.46%) -0.0000 0.0017 -0.0256 0.0793 0.0411 -0.0053 0.5405 -0.5948 0.2689 -0.0116 -0.0631 -0.0951 -0.1236 -0.0000 -0.0000 -0.0000 0.0000 0.0398 0.0485 -0.0000 -0.0000 -0.0000 -0.0000 0.0957 0.0010 0.3983 -0.2699 36. (0.00007) RY*( 7) C 1 s( 0.00%)p 1.00( 11.04%)d 8.06( 88.96%) 37. (0.00005) RY*( 8) C 1 s( 10.45%)p 3.32( 34.65%)d 5.26( 54.90%) 38. (0.00001) RY*( 9) C 1 s( 0.87%)p86.55( 75.07%)d27.75( 24.07%) 39. (0.00001) RY*(10) C 1 s( 69.60%)p 0.14( 9.61%)d 0.30( 20.79%) 40. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 73.67%)d 0.36( 26.33%) 41. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*(13) C 1 s( 0.40%)p99.99( 74.94%)d62.23( 24.67%) 43. (0.00000) RY*(14) C 1 s( 0.14%)p 2.06( 0.29%)d99.99( 99.58%) 44. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%) 45. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 7.58%)d12.20( 92.42%) 46. (0.00000) RY*(17) C 1 s( 0.89%)p46.94( 41.96%)d63.92( 57.15%) 47. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 4.20%)d22.81( 95.80%) 48. (0.00001) RY*(19) C 1 s( 82.16%)p 0.09( 6.99%)d 0.13( 10.86%) 49. (0.00000) RY*(20) C 1 s( 11.35%)p 1.70( 19.29%)d 6.11( 69.36%) 50. (0.00000) RY*(21) C 1 s( 94.37%)p 0.03( 3.09%)d 0.03( 2.54%) 51. (0.00000) RY*(22) C 1 s( 1.05%)p10.11( 10.65%)d83.88( 88.30%) 52. (0.00562) RY*( 1) C 2 s( 1.76%)p50.54( 89.19%)d 5.13( 9.05%) 0.0000 -0.0101 0.1218 -0.0519 0.0012 0.0015 -0.0068 -0.0086 -0.0019 0.0075 -0.9399 0.0892 0.0196 -0.0000 -0.0000 -0.0000 0.0000 0.0073 0.0023 0.0000 0.0000 0.0000 0.0000 0.1119 -0.0293 0.0122 -0.2773 53. (0.00397) RY*( 2) C 2 s( 1.97%)p45.79( 90.26%)d 3.94( 7.76%) -0.0000 0.0035 0.1254 0.0619 0.0119 -0.0284 0.9419 0.0794 0.0764 -0.0002 0.0283 0.0407 0.0035 -0.0000 -0.0000 -0.0000 0.0000 0.0536 0.2547 0.0000 0.0000 -0.0000 -0.0000 0.0563 0.0592 -0.0321 -0.0469 54. (0.00338) RY*( 3) C 2 s( 0.00%)p 1.00( 93.35%)d 0.07( 6.65%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0216 0.9437 -0.2047 -0.0224 0.0000 0.0000 -0.0029 -0.0455 -0.1012 0.2327 0.0000 0.0000 -0.0000 -0.0000 55. (0.00063) RY*( 4) C 2 s( 41.66%)p 0.18( 7.42%)d 1.22( 50.91%) -0.0000 0.0024 0.6368 -0.1053 0.0081 -0.0007 -0.0675 -0.0136 -0.0090 -0.0024 -0.0370 -0.0571 0.2545 -0.0000 -0.0000 -0.0000 -0.0000 -0.0371 -0.0140 0.0000 0.0000 0.0000 -0.0000 0.2175 0.3492 0.3130 0.4903 56. (0.00045) RY*( 5) C 2 s( 0.00%)p 1.00( 36.25%)d 1.76( 63.75%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0131 -0.1424 0.2867 0.5097 0.0000 -0.0000 0.0256 -0.1876 -0.2558 0.7323 -0.0000 -0.0000 0.0000 0.0000 57. (0.00041) RY*( 6) C 2 s( 30.18%)p 1.15( 34.77%)d 1.16( 35.04%) -0.0000 0.0163 0.4597 0.2999 -0.0183 -0.0005 -0.1508 -0.0835 0.0033 0.0050 0.1895 0.2482 -0.4696 -0.0000 -0.0000 -0.0000 0.0000 -0.1072 0.0420 0.0000 -0.0000 -0.0000 0.0000 0.1750 0.2889 -0.2230 -0.4164 58. (0.00037) RY*( 7) C 2 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 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 0.0018 -0.0089 -0.0734 -0.0306 0.0000 -0.0000 0.7795 -0.6074 0.0707 -0.1098 -0.0000 -0.0000 0.0000 0.0000 59. (0.00023) RY*( 8) C 2 s( 1.66%)p12.46( 20.74%)d46.62( 77.59%) 0.0000 -0.0005 -0.0013 0.1269 -0.0230 -0.0026 0.0329 0.4003 0.0176 0.0036 -0.0179 0.1150 -0.1795 -0.0000 -0.0000 -0.0000 0.0000 0.7381 -0.4548 -0.0000 -0.0000 -0.0000 0.0000 -0.0013 0.1130 0.0923 0.0544 60. (0.00011) RY*( 9) C 2 s( 31.74%)p 0.91( 28.97%)d 1.24( 39.29%) -0.0000 0.0071 0.4143 -0.3816 -0.0078 -0.0006 -0.0280 0.1142 -0.0119 -0.0060 0.1897 -0.3818 0.3065 0.0000 0.0000 0.0000 -0.0000 0.1943 -0.0922 0.0000 0.0000 0.0000 -0.0000 0.0251 -0.2998 -0.2168 -0.4573 61. (0.00010) RY*(10) C 2 s( 15.38%)p 1.00( 15.34%)d 4.50( 69.28%) 62. (0.00009) RY*(11) C 2 s( 0.00%)p 1.00( 84.73%)d 0.18( 15.27%) 63. (0.00005) RY*(12) C 2 s( 12.17%)p 0.85( 10.32%)d 6.37( 77.51%) 64. (0.00004) RY*(13) C 2 s( 0.00%)p 1.00( 30.16%)d 2.32( 69.84%) 65. (0.00002) RY*(14) C 2 s( 44.28%)p 1.04( 46.20%)d 0.21( 9.52%) 66. (0.00001) RY*(15) C 2 s( 0.00%)p 1.00( 41.67%)d 1.40( 58.33%) 67. (0.00002) RY*(16) C 2 s( 0.20%)p99.99( 49.50%)d99.99( 50.30%) 68. (0.00000) RY*(17) C 2 s( 84.61%)p 0.13( 10.62%)d 0.06( 4.77%) 69. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 53.38%)d 0.87( 46.61%) 70. (0.00000) RY*(19) C 2 s( 3.64%)p 4.54( 16.53%)d21.93( 79.83%) 71. (0.00001) RY*(20) C 2 s( 30.82%)p 1.35( 41.46%)d 0.90( 27.73%) 72. (0.00000) RY*(21) C 2 s( 0.03%)p99.99( 85.31%)d99.99( 14.67%) 73. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 13.26%)d 6.54( 86.74%) 74. (0.00523) RY*( 1) C 3 s( 0.81%)p99.99( 91.95%)d 8.98( 7.24%) 0.0000 0.0185 0.0870 0.0097 0.0082 -0.0006 -0.0044 0.0082 -0.0018 -0.0125 0.5512 -0.1311 0.0239 -0.0203 0.7606 -0.1365 0.0113 -0.0072 -0.0027 0.0105 -0.0025 0.0008 0.2242 -0.0467 0.0903 0.0034 0.1080 75. (0.00219) RY*( 2) C 3 s( 1.31%)p74.61( 97.47%)d 0.94( 1.23%) 0.0000 0.0120 0.0945 0.0592 -0.0222 0.0009 -0.0058 -0.0055 0.0011 -0.0336 -0.7850 0.1521 0.1249 0.0192 0.5578 -0.0798 -0.0249 -0.0036 0.0121 -0.0116 0.0041 -0.0267 0.0626 -0.0343 -0.0377 -0.0404 -0.0556 76. (0.00137) RY*( 3) C 3 s( 2.84%)p23.94( 68.05%)d10.24( 29.11%) -0.0000 0.0015 0.1471 0.0812 0.0144 0.0394 -0.7706 -0.2750 0.0087 -0.0043 0.0197 -0.0104 -0.0116 -0.0031 -0.0295 -0.0809 0.0354 0.2777 0.2688 -0.3647 -0.0476 -0.0184 -0.0104 0.0562 -0.0419 0.0321 -0.0072 77. (0.00077) RY*( 4) C 3 s( 47.29%)p 0.20( 9.50%)d 0.91( 43.20%) -0.0000 0.0043 0.6716 0.1450 0.0296 -0.0042 0.1916 0.0619 0.0416 -0.0047 -0.0193 0.0189 -0.0089 -0.0082 -0.2132 -0.0466 0.0648 0.2012 0.0333 0.0346 -0.0919 -0.3490 0.3467 -0.0871 0.0558 -0.2817 0.2207 78. (0.00053) RY*( 5) C 3 s( 4.24%)p 3.73( 15.83%)d18.84( 79.92%) 0.0000 0.0010 0.1820 -0.0963 0.0057 0.0039 -0.3352 -0.0694 -0.1210 0.0000 -0.0102 0.0119 0.0515 -0.0001 -0.0543 0.1338 -0.0523 -0.7645 -0.1892 -0.0118 0.3319 -0.1050 0.1121 -0.0354 0.0414 -0.1512 0.1390 79. (0.00030) RY*( 6) C 3 s( 22.36%)p 0.41( 9.17%)d 3.06( 68.46%) 0.0000 0.0178 0.4716 0.0296 -0.0063 -0.0032 0.0406 0.0542 -0.0070 -0.0183 0.0471 -0.0818 0.2566 -0.0159 0.0335 -0.0773 -0.0684 -0.0665 0.0001 0.1388 -0.0439 0.3515 -0.4019 0.5333 -0.2537 0.0792 0.1373 80. (0.00020) RY*( 7) C 3 s( 3.76%)p13.07( 49.17%)d12.51( 47.07%) -0.0000 0.0001 0.1856 -0.0562 -0.0030 -0.0016 0.0620 -0.0427 0.0160 -0.0152 -0.0791 -0.2850 -0.3563 -0.0031 0.0008 0.0089 0.5205 -0.1512 0.0377 0.0184 0.0473 -0.0131 0.2653 0.1960 -0.1682 0.3823 -0.4005 81. (0.00013) RY*( 8) C 3 s( 4.39%)p 3.46( 15.20%)d18.33( 80.41%) -0.0000 0.0048 0.0614 -0.0990 0.1740 -0.0001 -0.0073 0.0092 -0.0059 0.0166 0.0394 0.2231 -0.2538 -0.0175 -0.0106 0.1120 -0.1511 0.0514 -0.0177 -0.0403 -0.0037 0.6161 0.3530 0.0028 -0.2156 -0.4402 -0.2345 82. (0.00010) RY*( 9) C 3 s( 4.10%)p 4.60( 18.85%)d18.82( 77.06%) 83. (0.00010) RY*(10) C 3 s( 18.06%)p 1.03( 18.69%)d 3.50( 63.25%) 84. (0.00006) RY*(11) C 3 s( 33.84%)p 1.47( 49.70%)d 0.49( 16.46%) 85. (0.00004) RY*(12) C 3 s( 27.70%)p 1.27( 35.27%)d 1.34( 37.03%) 86. (0.00001) RY*(13) C 3 s( 15.96%)p 4.07( 64.94%)d 1.20( 19.09%) 87. (0.00000) RY*(14) C 3 s( 87.96%)p 0.07( 6.42%)d 0.06( 5.62%) 88. (0.00000) RY*(15) C 3 s( 1.01%)p 8.35( 8.41%)d89.92( 90.58%) 89. (0.00000) RY*(16) C 3 s( 0.17%)p 9.80( 1.62%)d99.99( 98.21%) 90. (0.00000) RY*(17) C 3 s( 0.18%)p99.99( 98.28%)d 8.77( 1.55%) 91. (0.00001) RY*(18) C 3 s( 11.23%)p 7.14( 80.26%)d 0.76( 8.50%) 92. (0.00001) RY*(19) C 3 s( 0.60%)p70.17( 42.45%)d94.12( 56.94%) 93. (0.00000) RY*(20) C 3 s( 9.32%)p 0.96( 8.98%)d 8.77( 81.71%) 94. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 93.49%)d 0.07( 6.51%) 95. (0.00000) RY*(22) C 3 s( 3.00%)p 5.48( 16.46%)d26.84( 80.54%) 96. (0.00507) RY*( 1) C 4 s( 0.42%)p99.99( 91.44%)d19.31( 8.14%) 0.0000 -0.0202 0.0602 -0.0074 -0.0113 -0.0000 -0.0121 0.0017 -0.0022 0.0086 0.5707 -0.1148 -0.0303 0.0141 -0.7438 0.1429 0.0222 -0.0019 0.0060 0.0026 -0.0018 -0.0479 0.2160 0.1337 -0.0916 0.0179 -0.0761 97. (0.00351) RY*( 2) C 4 s( 7.26%)p12.52( 90.83%)d 0.26( 1.91%) 0.0000 0.0141 0.2625 0.0570 -0.0157 0.0004 -0.0106 -0.0044 -0.0002 0.0559 0.7359 -0.0301 -0.1228 0.0060 0.5556 -0.1831 0.0730 0.0037 0.0018 0.0029 -0.0005 0.0412 -0.0866 0.0638 -0.0336 0.0585 -0.0357 98. (0.00250) RY*( 3) C 4 s( 0.09%)p99.99( 95.95%)d45.48( 3.96%) -0.0000 0.0005 -0.0024 0.0292 -0.0038 0.0283 -0.9678 -0.0769 -0.1111 -0.0003 -0.0202 0.0543 -0.0168 -0.0008 -0.0020 -0.0072 0.0062 0.0191 0.1885 0.0533 -0.0216 0.0009 0.0027 0.0181 -0.0078 0.0042 -0.0013 99. (0.00124) RY*( 4) C 4 s( 82.24%)p 0.15( 12.35%)d 0.07( 5.41%) 0.0000 0.0057 0.9057 0.0415 0.0209 -0.0006 0.0157 -0.0006 0.0016 0.0236 -0.2506 0.1173 -0.0222 -0.0104 -0.1791 -0.0964 0.0645 0.0031 0.0029 0.0104 -0.0006 0.0677 -0.1029 0.1194 0.0512 0.1189 0.0881 100. (0.00059) RY*( 5) C 4 s( 1.59%)p14.27( 22.70%)d47.60( 75.71%) 0.0000 -0.0029 0.1124 -0.0568 0.0061 0.0008 -0.0279 0.0009 -0.0088 -0.0102 0.0674 -0.3335 -0.1415 0.0146 -0.0587 0.1502 -0.2531 -0.0067 0.0126 0.0164 -0.0086 0.5236 -0.1977 -0.3631 0.0725 -0.5106 0.2130 101. (0.00042) RY*( 6) C 4 s( 0.07%)p99.99( 9.34%)d99.99( 90.60%) 0.0000 -0.0002 0.0231 -0.0124 -0.0001 0.0077 -0.1342 -0.2497 0.1020 0.0001 -0.0023 -0.0406 0.0076 0.0005 0.0050 0.0253 -0.0124 -0.0121 -0.4634 -0.8072 0.1987 -0.0036 0.0030 -0.0048 0.0028 0.0068 -0.0007 102. (0.00021) RY*( 7) C 4 s( 6.41%)p 7.49( 47.98%)d 7.12( 45.61%) 0.0000 0.0123 -0.1358 0.2132 -0.0068 -0.0028 0.0420 -0.0400 0.0109 -0.0022 0.0749 0.4786 0.1954 0.0003 -0.0983 0.0758 0.4337 0.1801 0.0321 -0.0330 0.0941 0.2601 -0.3953 0.1998 -0.2070 -0.3136 0.0878 103. (0.00019) RY*( 8) C 4 s( 0.06%)p99.99( 7.34%)d99.99( 92.61%) -0.0000 -0.0024 0.0174 0.0154 -0.0059 -0.0099 0.0688 -0.1906 -0.0036 -0.0001 -0.0238 -0.0842 -0.1020 0.0010 0.0156 -0.0189 -0.1163 0.8297 0.2544 -0.0092 0.3897 -0.0346 0.1079 -0.0427 0.0366 0.0673 -0.0192 104. (0.00010) RY*( 9) C 4 s( 18.54%)p 1.47( 27.27%)d 2.92( 54.19%) 0.0000 -0.0002 -0.1155 0.3706 -0.1864 0.0000 0.0095 0.0046 0.0120 0.0027 -0.0402 -0.0258 -0.1818 0.0081 -0.0447 -0.3193 0.3649 -0.0364 -0.0271 -0.0115 -0.0144 0.3184 0.4705 -0.1099 0.2032 0.1331 0.3817 105. (0.00006) RY*(10) C 4 s( 2.30%)p21.60( 49.59%)d20.96( 48.12%) 106. (0.00004) RY*(11) C 4 s( 17.47%)p 0.95( 16.57%)d 3.78( 65.96%) 107. (0.00003) RY*(12) C 4 s( 14.02%)p 4.26( 59.70%)d 1.87( 26.28%) 108. (0.00001) RY*(13) C 4 s( 55.35%)p 0.55( 30.63%)d 0.25( 14.02%) 109. (0.00000) RY*(14) C 4 s( 0.16%)p17.96( 2.82%)d99.99( 97.03%) 110. (0.00001) RY*(15) C 4 s( 6.10%)p 1.12( 6.81%)d14.27( 87.09%) 111. (0.00000) RY*(16) C 4 s( 0.08%)p29.78( 2.36%)d99.99( 97.56%) 112. (0.00000) RY*(17) C 4 s( 0.07%)p99.99( 98.33%)d24.01( 1.60%) 113. (0.00001) RY*(18) C 4 s( 3.24%)p11.06( 35.81%)d18.82( 60.95%) 114. (0.00001) RY*(19) C 4 s( 4.69%)p17.95( 84.23%)d 2.36( 11.08%) 115. (0.00000) RY*(20) C 4 s( 0.29%)p12.91( 3.80%)d99.99( 95.91%) 116. (0.00000) RY*(21) C 4 s( 79.65%)p 0.21( 16.61%)d 0.05( 3.74%) 117. (0.00000) RY*(22) C 4 s( 0.01%)p 1.00( 87.78%)d 0.14( 12.21%) 118. (0.01458) RY*( 1) C 5 s( 6.41%)p14.41( 92.37%)d 0.19( 1.22%) -0.0000 0.0622 0.2450 0.0082 -0.0128 0.0005 0.0017 -0.0006 -0.0004 -0.0369 -0.9594 0.0414 0.0077 -0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0711 -0.0539 -0.0631 -0.0173 119. (0.00506) RY*( 2) C 5 s( 0.00%)p 1.00( 85.57%)d 0.17( 14.43%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0260 0.9089 0.0751 -0.1527 0.0000 -0.0000 -0.0011 0.0003 -0.3663 0.1005 0.0000 -0.0000 0.0000 0.0000 120. (0.00347) RY*( 3) C 5 s( 0.06%)p99.99( 16.26%)d99.99( 83.68%) -0.0000 0.0005 0.0175 0.0141 0.0091 -0.0525 0.2937 0.1310 0.2361 -0.0006 0.0004 0.0257 0.0068 -0.0000 0.0000 0.0000 -0.0000 -0.9005 -0.1571 0.0000 -0.0000 0.0000 0.0000 0.0184 0.0280 0.0113 0.0002 121. (0.00171) RY*( 4) C 5 s( 0.00%)p 1.00( 41.87%)d 1.39( 58.13%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0146 0.3903 -0.4774 0.1957 -0.0000 0.0000 -0.0002 0.0037 0.7496 -0.1393 -0.0000 -0.0000 -0.0000 0.0000 122. (0.00161) RY*( 5) C 5 s( 57.36%)p 0.18( 10.25%)d 0.56( 32.39%) 0.0000 -0.0019 0.7570 0.0241 0.0041 0.0012 -0.0157 -0.0008 -0.0035 -0.0371 0.1677 -0.1931 0.1883 -0.0000 0.0000 -0.0000 0.0000 0.0143 0.0012 -0.0000 0.0000 0.0000 -0.0000 0.2534 0.1233 0.0522 -0.4915 123. (0.00040) RY*( 6) C 5 s( 12.83%)p 0.28( 3.59%)d 6.52( 83.58%) 0.0000 -0.0032 0.3553 0.0346 0.0290 0.0032 -0.0711 -0.0204 -0.0098 -0.0141 0.0227 0.0286 -0.1697 -0.0000 0.0000 0.0000 0.0000 -0.0040 0.0233 -0.0000 -0.0000 0.0000 -0.0000 0.1284 0.5011 0.2676 0.7043 124. (0.00023) RY*( 7) C 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0003 0.0049 0.0005 0.0302 -0.0000 -0.0000 0.8947 -0.4426 -0.0167 -0.0486 -0.0000 -0.0000 0.0000 0.0000 125. (0.00019) RY*( 8) C 5 s( 9.37%)p 6.26( 58.64%)d 3.41( 31.99%) 0.0000 -0.0114 0.2140 -0.1751 -0.1308 -0.0235 0.7070 0.1689 0.0232 -0.0088 0.0699 -0.2164 -0.0718 -0.0000 -0.0000 -0.0000 -0.0000 0.2791 -0.2063 0.0000 -0.0000 -0.0000 0.0000 -0.2219 -0.3130 0.1021 0.2045 126. (0.00016) RY*( 9) C 5 s( 9.83%)p 2.82( 27.76%)d 6.35( 62.41%) 0.0000 -0.0153 0.2539 -0.0944 -0.1571 0.0155 -0.4772 -0.1304 -0.0104 -0.0110 0.0924 -0.1473 -0.0472 0.0000 -0.0000 -0.0000 0.0000 -0.2270 0.1428 -0.0000 0.0000 -0.0000 -0.0000 -0.3116 -0.5878 0.2728 0.1875 127. (0.00017) RY*(10) C 5 s( 0.00%)p 1.00( 38.38%)d 1.61( 61.62%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0041 -0.1016 -0.3731 -0.4841 -0.0000 0.0000 0.0527 -0.0166 0.0864 0.7782 0.0000 0.0000 -0.0000 -0.0000 128. (0.00008) RY*(11) C 5 s( 22.98%)p 0.13( 3.08%)d 3.22( 73.94%) 129. (0.00002) RY*(12) C 5 s( 62.46%)p 0.03( 1.84%)d 0.57( 35.70%) 130. (0.00003) RY*(13) C 5 s( 0.00%)p 1.00( 69.62%)d 0.44( 30.38%) 131. (0.00001) RY*(14) C 5 s( 10.60%)p 7.21( 76.38%)d 1.23( 13.03%) 132. (0.00001) RY*(15) C 5 s( 0.29%)p99.99( 92.13%)d26.17( 7.58%) 133. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 134. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 95.44%)d 0.05( 4.56%) 135. (0.00000) RY*(18) C 5 s( 86.08%)p 0.01( 0.76%)d 0.15( 13.16%) 136. (0.00001) RY*(19) C 5 s( 22.01%)p 0.59( 12.96%)d 2.95( 65.03%) 137. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 64.52%)d 0.55( 35.48%) 138. (0.00000) RY*(21) C 5 s( 0.01%)p 1.00( 99.36%)d 0.01( 0.63%) 139. (0.00000) RY*(22) C 5 s( 0.01%)p99.99( 9.16%)d99.99( 90.83%) 140. (0.00507) RY*( 1) C 6 s( 0.42%)p99.99( 91.44%)d19.31( 8.14%) -0.0000 -0.0202 0.0602 -0.0074 -0.0113 -0.0000 -0.0121 0.0017 -0.0022 0.0086 0.5707 -0.1148 -0.0303 -0.0141 0.7438 -0.1429 -0.0222 -0.0019 0.0060 -0.0026 0.0018 0.0479 -0.2160 0.1337 -0.0916 0.0179 -0.0761 141. (0.00351) RY*( 2) C 6 s( 7.26%)p12.52( 90.83%)d 0.26( 1.91%) -0.0000 0.0141 0.2625 0.0570 -0.0157 0.0004 -0.0106 -0.0044 -0.0002 0.0559 0.7359 -0.0301 -0.1228 -0.0060 -0.5556 0.1831 -0.0730 0.0037 0.0018 -0.0029 0.0005 -0.0412 0.0866 0.0638 -0.0336 0.0585 -0.0357 142. (0.00250) RY*( 3) C 6 s( 0.09%)p99.99( 95.95%)d45.48( 3.96%) 0.0000 0.0005 -0.0024 0.0292 -0.0038 0.0283 -0.9678 -0.0769 -0.1111 -0.0003 -0.0202 0.0543 -0.0168 0.0008 0.0020 0.0072 -0.0062 0.0191 0.1885 -0.0533 0.0216 -0.0009 -0.0027 0.0181 -0.0078 0.0042 -0.0013 143. (0.00124) RY*( 4) C 6 s( 82.24%)p 0.15( 12.35%)d 0.07( 5.41%) -0.0000 0.0057 0.9057 0.0415 0.0209 -0.0006 0.0157 -0.0006 0.0016 0.0236 -0.2506 0.1173 -0.0222 0.0104 0.1791 0.0964 -0.0645 0.0031 0.0029 -0.0104 0.0006 -0.0677 0.1029 0.1194 0.0512 0.1189 0.0881 144. (0.00059) RY*( 5) C 6 s( 1.59%)p14.27( 22.70%)d47.60( 75.71%) 0.0000 -0.0029 0.1124 -0.0568 0.0061 0.0008 -0.0279 0.0009 -0.0088 -0.0102 0.0674 -0.3335 -0.1415 -0.0146 0.0587 -0.1502 0.2531 -0.0067 0.0126 -0.0164 0.0086 -0.5236 0.1977 -0.3631 0.0725 -0.5106 0.2130 145. (0.00042) RY*( 6) C 6 s( 0.07%)p99.99( 9.34%)d99.99( 90.60%) 0.0000 -0.0002 0.0231 -0.0124 -0.0001 0.0077 -0.1342 -0.2497 0.1020 0.0001 -0.0023 -0.0406 0.0076 -0.0005 -0.0050 -0.0253 0.0124 -0.0121 -0.4634 0.8072 -0.1987 0.0036 -0.0030 -0.0048 0.0028 0.0068 -0.0007 146. (0.00021) RY*( 7) C 6 s( 6.41%)p 7.49( 47.98%)d 7.12( 45.61%) 0.0000 0.0123 -0.1358 0.2132 -0.0068 -0.0028 0.0420 -0.0400 0.0109 -0.0022 0.0749 0.4786 0.1954 -0.0003 0.0983 -0.0758 -0.4337 0.1801 0.0321 0.0330 -0.0941 -0.2601 0.3953 0.1998 -0.2070 -0.3136 0.0878 147. (0.00019) RY*( 8) C 6 s( 0.06%)p99.99( 7.34%)d99.99( 92.61%) -0.0000 -0.0024 0.0174 0.0154 -0.0059 -0.0099 0.0688 -0.1906 -0.0036 -0.0001 -0.0238 -0.0842 -0.1020 -0.0010 -0.0156 0.0189 0.1163 0.8297 0.2544 0.0092 -0.3897 0.0346 -0.1079 -0.0427 0.0366 0.0673 -0.0192 148. (0.00010) RY*( 9) C 6 s( 18.54%)p 1.47( 27.27%)d 2.92( 54.19%) 0.0000 -0.0002 -0.1155 0.3706 -0.1864 0.0000 0.0095 0.0046 0.0120 0.0027 -0.0402 -0.0258 -0.1818 -0.0081 0.0447 0.3193 -0.3649 -0.0364 -0.0271 0.0115 0.0144 -0.3184 -0.4705 -0.1099 0.2032 0.1331 0.3817 149. (0.00006) RY*(10) C 6 s( 2.30%)p21.60( 49.59%)d20.96( 48.12%) 150. (0.00004) RY*(11) C 6 s( 17.47%)p 0.95( 16.57%)d 3.78( 65.96%) 151. (0.00003) RY*(12) C 6 s( 14.02%)p 4.26( 59.70%)d 1.87( 26.28%) 152. (0.00001) RY*(13) C 6 s( 55.35%)p 0.55( 30.63%)d 0.25( 14.02%) 153. (0.00000) RY*(14) C 6 s( 0.16%)p17.96( 2.82%)d99.99( 97.03%) 154. (0.00001) RY*(15) C 6 s( 6.10%)p 1.12( 6.81%)d14.27( 87.09%) 155. (0.00000) RY*(16) C 6 s( 0.08%)p29.78( 2.36%)d99.99( 97.56%) 156. (0.00000) RY*(17) C 6 s( 0.07%)p99.99( 98.33%)d24.01( 1.60%) 157. (0.00001) RY*(18) C 6 s( 3.24%)p11.06( 35.81%)d18.82( 60.95%) 158. (0.00001) RY*(19) C 6 s( 4.69%)p17.95( 84.23%)d 2.36( 11.08%) 159. (0.00000) RY*(20) C 6 s( 0.29%)p12.91( 3.80%)d99.99( 95.91%) 160. (0.00000) RY*(21) C 6 s( 79.65%)p 0.21( 16.61%)d 0.05( 3.74%) 161. (0.00000) RY*(22) C 6 s( 0.01%)p 1.00( 87.78%)d 0.14( 12.21%) 162. (0.00523) RY*( 1) C 7 s( 0.81%)p99.99( 91.95%)d 8.98( 7.24%) -0.0000 0.0185 0.0870 0.0097 0.0082 -0.0006 -0.0044 0.0082 -0.0018 -0.0125 0.5512 -0.1311 0.0239 0.0203 -0.7606 0.1365 -0.0113 -0.0072 -0.0027 -0.0105 0.0025 -0.0008 -0.2242 -0.0467 0.0903 0.0034 0.1080 163. (0.00219) RY*( 2) C 7 s( 1.31%)p74.61( 97.47%)d 0.94( 1.23%) 0.0000 0.0120 0.0945 0.0592 -0.0222 0.0009 -0.0058 -0.0055 0.0011 -0.0336 -0.7850 0.1521 0.1249 -0.0192 -0.5578 0.0798 0.0249 -0.0036 0.0121 0.0116 -0.0041 0.0267 -0.0626 -0.0343 -0.0377 -0.0404 -0.0556 164. (0.00137) RY*( 3) C 7 s( 2.84%)p23.94( 68.05%)d10.24( 29.11%) -0.0000 0.0015 0.1471 0.0812 0.0144 0.0394 -0.7706 -0.2750 0.0087 -0.0043 0.0197 -0.0104 -0.0116 0.0031 0.0295 0.0809 -0.0354 0.2777 0.2688 0.3647 0.0476 0.0184 0.0104 0.0562 -0.0419 0.0321 -0.0072 165. (0.00077) RY*( 4) C 7 s( 47.29%)p 0.20( 9.50%)d 0.91( 43.20%) -0.0000 0.0043 0.6716 0.1450 0.0296 -0.0042 0.1916 0.0619 0.0416 -0.0047 -0.0193 0.0189 -0.0089 0.0082 0.2132 0.0466 -0.0648 0.2012 0.0333 -0.0346 0.0919 0.3490 -0.3467 -0.0871 0.0558 -0.2817 0.2207 166. (0.00053) RY*( 5) C 7 s( 4.24%)p 3.73( 15.83%)d18.84( 79.92%) 0.0000 0.0010 0.1820 -0.0963 0.0057 0.0039 -0.3352 -0.0694 -0.1210 0.0000 -0.0102 0.0119 0.0515 0.0001 0.0543 -0.1338 0.0523 -0.7645 -0.1892 0.0118 -0.3319 0.1050 -0.1121 -0.0354 0.0414 -0.1512 0.1390 167. (0.00030) RY*( 6) C 7 s( 22.36%)p 0.41( 9.17%)d 3.06( 68.46%) -0.0000 0.0178 0.4716 0.0296 -0.0063 -0.0032 0.0406 0.0542 -0.0070 -0.0183 0.0471 -0.0818 0.2566 0.0159 -0.0335 0.0773 0.0684 -0.0665 0.0001 -0.1388 0.0439 -0.3515 0.4019 0.5333 -0.2537 0.0792 0.1373 168. (0.00020) RY*( 7) C 7 s( 3.76%)p13.07( 49.17%)d12.51( 47.07%) -0.0000 0.0001 0.1856 -0.0562 -0.0030 -0.0016 0.0620 -0.0427 0.0160 -0.0152 -0.0791 -0.2850 -0.3563 0.0031 -0.0008 -0.0089 -0.5205 -0.1512 0.0377 -0.0184 -0.0473 0.0131 -0.2653 0.1960 -0.1682 0.3823 -0.4005 169. (0.00013) RY*( 8) C 7 s( 4.39%)p 3.46( 15.20%)d18.33( 80.41%) -0.0000 0.0048 0.0614 -0.0990 0.1740 -0.0001 -0.0073 0.0092 -0.0059 0.0166 0.0394 0.2231 -0.2538 0.0175 0.0106 -0.1120 0.1511 0.0514 -0.0177 0.0403 0.0037 -0.6161 -0.3530 0.0028 -0.2156 -0.4402 -0.2345 170. (0.00010) RY*( 9) C 7 s( 4.10%)p 4.60( 18.85%)d18.82( 77.06%) 171. (0.00010) RY*(10) C 7 s( 18.06%)p 1.03( 18.69%)d 3.50( 63.25%) 172. (0.00006) RY*(11) C 7 s( 33.84%)p 1.47( 49.70%)d 0.49( 16.46%) 173. (0.00004) RY*(12) C 7 s( 27.70%)p 1.27( 35.27%)d 1.34( 37.03%) 174. (0.00001) RY*(13) C 7 s( 15.96%)p 4.07( 64.94%)d 1.20( 19.09%) 175. (0.00000) RY*(14) C 7 s( 87.96%)p 0.07( 6.42%)d 0.06( 5.62%) 176. (0.00000) RY*(15) C 7 s( 1.01%)p 8.35( 8.41%)d89.92( 90.58%) 177. (0.00000) RY*(16) C 7 s( 0.17%)p 9.80( 1.62%)d99.99( 98.21%) 178. (0.00000) RY*(17) C 7 s( 0.18%)p99.99( 98.28%)d 8.77( 1.55%) 179. (0.00001) RY*(18) C 7 s( 11.23%)p 7.14( 80.26%)d 0.76( 8.50%) 180. (0.00001) RY*(19) C 7 s( 0.60%)p70.17( 42.45%)d94.12( 56.94%) 181. (0.00000) RY*(20) C 7 s( 9.32%)p 0.96( 8.98%)d 8.77( 81.71%) 182. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 93.49%)d 0.07( 6.51%) 183. (0.00000) RY*(22) C 7 s( 3.00%)p 5.48( 16.46%)d26.84( 80.54%) 184. (0.00263) RY*( 1) H 8 s( 99.87%)p 0.00( 0.13%) 0.0034 0.9993 -0.0006 -0.0091 0.0348 0.0045 185. (0.00021) RY*( 2) H 8 s( 3.40%)p28.41( 96.60%) 0.0008 0.0076 0.1843 0.9813 0.0451 -0.0312 186. (0.00016) RY*( 3) H 8 s( 89.84%)p 0.11( 10.16%) 0.0025 -0.0089 0.9478 -0.1918 0.2337 -0.1009 187. (0.00005) RY*( 4) H 8 s( 5.85%)p16.08( 94.15%) 188. (0.00005) RY*( 5) H 8 s( 1.06%)p93.16( 98.94%) 189. (0.00431) RY*( 1) H 9 s( 99.96%)p 0.00( 0.04%) 0.0037 0.9998 -0.0006 -0.0016 0.0071 -0.0190 190. (0.00027) RY*( 2) H 9 s( 0.11%)p99.99( 99.89%) 0.0002 -0.0020 0.0325 -0.9992 -0.0110 -0.0217 191. (0.00018) RY*( 3) H 9 s( 92.49%)p 0.08( 7.51%) 0.0030 -0.0002 0.9617 0.0368 -0.2370 -0.1327 192. (0.00005) RY*( 4) H 9 s( 5.75%)p16.40( 94.25%) 193. (0.00006) RY*( 5) H 9 s( 1.73%)p56.96( 98.27%) 194. (0.00463) RY*( 1) O 10 s( 0.00%)p 1.00( 98.99%)d 0.01( 1.01%) -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 -0.0221 0.9939 0.0342 -0.0195 0.0000 0.0000 -0.0001 0.0002 -0.0076 -0.1004 -0.0000 0.0000 0.0000 -0.0000 195. (0.00187) RY*( 2) O 10 s( 0.16%)p99.99( 97.51%)d14.30( 2.32%) -0.0000 0.0001 0.0357 -0.0188 -0.0003 0.0189 0.9864 0.0203 0.0271 0.0003 0.0243 0.0083 -0.0088 0.0000 0.0000 0.0000 -0.0000 -0.0781 -0.1306 -0.0000 0.0000 -0.0000 0.0000 -0.0070 0.0014 -0.0039 0.0010 196. (0.00050) RY*( 3) O 10 s( 34.23%)p 1.85( 63.45%)d 0.07( 2.32%) -0.0000 -0.0083 0.4989 -0.3053 -0.0106 -0.0001 -0.0131 -0.0002 0.0004 -0.0192 -0.6502 0.4541 -0.0698 -0.0000 -0.0000 0.0000 0.0000 -0.0023 0.0017 0.0000 -0.0000 0.0000 -0.0000 -0.1360 0.0588 0.0347 0.0079 197. (0.00014) RY*( 4) O 10 s( 45.16%)p 0.73( 33.16%)d 0.48( 21.68%) -0.0000 -0.0149 -0.4097 0.5321 -0.0224 0.0005 0.0341 -0.0232 -0.0045 -0.0405 -0.5424 -0.0274 -0.1826 0.0000 -0.0000 0.0000 0.0000 0.0016 -0.0027 0.0000 -0.0000 -0.0000 -0.0000 -0.2156 -0.0339 -0.4110 0.0144 198. (0.00009) RY*( 5) O 10 s( 0.00%)p 1.00( 15.05%)d 5.64( 84.95%) 199. (0.00005) RY*( 6) O 10 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 200. (0.00005) RY*( 7) O 10 s( 37.38%)p 1.30( 48.67%)d 0.37( 13.96%) 201. (0.00005) RY*( 8) O 10 s( 15.74%)p 1.12( 17.63%)d 4.23( 66.63%) 202. (0.00001) RY*( 9) O 10 s( 0.00%)p 1.00( 84.48%)d 0.18( 15.52%) 203. (0.00002) RY*(10) O 10 s( 1.09%)p72.67( 79.55%)d17.69( 19.36%) 204. (0.00000) RY*(11) O 10 s( 99.86%)p 0.00( 0.10%)d 0.00( 0.04%) 205. (0.00000) RY*(12) O 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 206. (0.00000) RY*(13) O 10 s( 0.00%)p 1.00( 21.07%)d 3.75( 78.93%) 207. (0.00000) RY*(14) O 10 s( 0.00%)p 1.00( 1.83%)d53.60( 98.17%) 208. (0.00001) RY*(15) O 10 s( 7.68%)p 9.12( 70.01%)d 2.91( 22.31%) 209. (0.00000) RY*(16) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 210. (0.00000) RY*(17) O 10 s( 33.46%)p 1.76( 59.02%)d 0.22( 7.52%) 211. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 1.74%)d56.49( 98.26%) 212. (0.00000) RY*(19) O 10 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 213. (0.00000) RY*(20) O 10 s( 0.44%)p 1.79( 0.78%)d99.99( 98.78%) 214. (0.00000) RY*(21) O 10 s( 24.75%)p 0.35( 8.56%)d 2.69( 66.68%) 215. (0.00000) RY*(22) O 10 s( 0.07%)p 1.75( 0.13%)d99.99( 99.80%) 216. (0.00431) RY*( 1) H 11 s( 99.96%)p 0.00( 0.04%) 0.0037 0.9998 -0.0006 -0.0016 0.0071 0.0190 217. (0.00027) RY*( 2) H 11 s( 0.11%)p99.99( 99.89%) 0.0002 -0.0020 0.0325 -0.9992 -0.0110 0.0217 218. (0.00018) RY*( 3) H 11 s( 92.49%)p 0.08( 7.51%) 0.0030 -0.0002 0.9617 0.0368 -0.2370 0.1327 219. (0.00005) RY*( 4) H 11 s( 5.75%)p16.40( 94.25%) 220. (0.00006) RY*( 5) H 11 s( 1.73%)p56.96( 98.27%) 221. (0.00263) RY*( 1) H 12 s( 99.87%)p 0.00( 0.13%) 0.0034 0.9993 -0.0006 -0.0091 0.0348 -0.0045 222. (0.00021) RY*( 2) H 12 s( 3.40%)p28.41( 96.60%) 0.0008 0.0076 0.1843 0.9813 0.0451 0.0312 223. (0.00016) RY*( 3) H 12 s( 89.84%)p 0.11( 10.16%) 0.0025 -0.0089 0.9478 -0.1918 0.2337 0.1009 224. (0.00005) RY*( 4) H 12 s( 5.85%)p16.08( 94.15%) 225. (0.00005) RY*( 5) H 12 s( 1.06%)p93.16( 98.94%) 226. (0.00104) RY*( 1) H 13 s( 98.18%)p 0.02( 1.82%) -0.0027 0.9908 0.0035 -0.0137 -0.1290 0.0369 227. (0.00014) RY*( 2) H 13 s( 68.42%)p 0.46( 31.58%) -0.0006 -0.0678 0.8244 0.1264 -0.5393 -0.0946 228. (0.00010) RY*( 3) H 13 s( 8.94%)p10.19( 91.06%) 0.0027 0.0619 0.2925 0.6818 0.5274 0.4093 229. (0.00008) RY*( 4) H 13 s( 24.00%)p 3.17( 76.00%) 230. (0.00004) RY*( 5) H 13 s( 0.49%)p99.99( 99.51%) 231. (0.00188) RY*( 1) H 14 s( 99.03%)p 0.01( 0.97%) -0.0043 0.9951 0.0023 -0.0533 -0.0830 0.0000 232. (0.00015) RY*( 2) H 14 s( 51.96%)p 0.92( 48.04%) -0.0006 -0.0662 0.7178 -0.1508 -0.6765 0.0000 233. (0.00010) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 234. (0.00006) RY*( 4) H 14 s( 47.56%)p 1.10( 52.44%) 235. (0.00007) RY*( 5) H 14 s( 1.47%)p66.94( 98.53%) 236. (0.00104) RY*( 1) H 15 s( 98.18%)p 0.02( 1.82%) -0.0027 0.9908 0.0035 -0.0137 -0.1290 -0.0369 237. (0.00014) RY*( 2) H 15 s( 68.42%)p 0.46( 31.58%) -0.0006 -0.0678 0.8244 0.1264 -0.5393 0.0946 238. (0.00010) RY*( 3) H 15 s( 8.94%)p10.19( 91.06%) 0.0027 0.0619 0.2925 0.6818 0.5274 -0.4093 239. (0.00008) RY*( 4) H 15 s( 24.00%)p 3.17( 76.00%) 240. (0.00004) RY*( 5) H 15 s( 0.49%)p99.99( 99.51%) 241. (0.01760) BD*( 1) C 1 - C 2 ( 49.46%) 0.7033* C 1 s( 31.86%)p 2.14( 68.06%)d 0.00( 0.09%) -0.0003 -0.5642 -0.0145 -0.0006 -0.0001 -0.0248 0.0009 -0.0003 -0.0002 0.8244 -0.0060 -0.0151 0.0042 -0.0000 -0.0000 -0.0000 0.0000 0.0025 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0261 -0.0010 0.0139 -0.0003 ( 50.54%) -0.7109* C 2 s( 31.07%)p 2.22( 68.88%)d 0.00( 0.05%) 0.0001 -0.5574 -0.0000 0.0023 0.0006 0.0216 -0.0002 -0.0009 0.0001 -0.8295 0.0059 0.0131 -0.0006 -0.0000 -0.0000 -0.0000 0.0000 0.0020 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0178 0.0035 0.0037 -0.0112 242. (0.00869) BD*( 1) C 1 - H 13 ( 40.74%) 0.6383* C 1 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) 0.0001 -0.4766 0.0037 0.0004 0.0002 -0.3979 -0.0016 -0.0031 -0.0003 -0.3377 0.0097 -0.0031 0.0013 0.7067 0.0088 0.0016 -0.0009 -0.0097 -0.0003 0.0184 0.0021 0.0133 0.0024 -0.0023 -0.0008 -0.0140 -0.0022 ( 59.26%) -0.7698* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0001 0.0075 0.0051 -0.0123 243. (0.02219) BD*( 1) C 1 - H 14 ( 40.82%) 0.6389* C 1 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.09%) -0.0001 0.4764 -0.0066 0.0003 0.0003 -0.8255 -0.0039 -0.0058 -0.0002 0.3008 -0.0100 0.0008 -0.0012 -0.0000 -0.0000 -0.0000 0.0000 -0.0188 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0180 0.0037 -0.0133 -0.0017 ( 59.18%) -0.7693* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0047 -0.0000 0.0144 -0.0045 -0.0000 244. (0.00869) BD*( 1) C 1 - H 15 ( 40.74%) 0.6383* C 1 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) 0.0001 -0.4766 0.0037 0.0004 0.0002 -0.3979 -0.0016 -0.0031 -0.0003 -0.3377 0.0097 -0.0031 0.0013 -0.7067 -0.0088 -0.0016 0.0009 -0.0097 -0.0003 -0.0184 -0.0021 -0.0133 -0.0024 -0.0023 -0.0008 -0.0140 -0.0022 ( 59.26%) -0.7698* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0001 0.0075 0.0051 0.0123 245. (0.02510) BD*( 1) C 2 - C 3 ( 49.30%) 0.7022* C 2 s( 34.40%)p 1.90( 65.53%)d 0.00( 0.08%) -0.0000 -0.5865 0.0008 -0.0009 -0.0003 -0.0011 0.0004 0.0001 0.0001 0.3942 0.0098 -0.0087 0.0007 -0.7066 0.0195 0.0033 -0.0015 -0.0001 0.0003 0.0009 0.0011 0.0183 -0.0024 0.0113 0.0101 -0.0137 -0.0005 ( 50.70%) -0.7120* C 3 s( 36.22%)p 1.76( 63.68%)d 0.00( 0.10%) -0.0001 -0.6018 0.0046 -0.0048 -0.0002 0.0043 0.0014 0.0001 0.0002 -0.4404 0.0287 0.0009 0.0019 0.6647 0.0001 -0.0145 0.0047 0.0004 -0.0004 -0.0002 0.0001 0.0154 0.0074 0.0129 -0.0034 -0.0231 0.0022 246. (0.02510) BD*( 1) C 2 - C 7 ( 49.30%) 0.7022* C 2 s( 34.40%)p 1.90( 65.53%)d 0.00( 0.08%) -0.0000 -0.5865 0.0008 -0.0009 -0.0003 -0.0011 0.0004 0.0001 0.0001 0.3942 0.0098 -0.0087 0.0007 0.7066 -0.0195 -0.0033 0.0015 -0.0001 0.0003 -0.0009 -0.0011 -0.0183 0.0024 0.0113 0.0101 -0.0137 -0.0005 ( 50.70%) -0.7120* C 7 s( 36.22%)p 1.76( 63.68%)d 0.00( 0.10%) -0.0001 -0.6018 0.0046 -0.0048 -0.0002 0.0043 0.0014 0.0001 0.0002 -0.4404 0.0287 0.0009 0.0019 -0.6647 -0.0001 0.0145 -0.0047 0.0004 -0.0004 0.0002 -0.0001 -0.0154 -0.0074 0.0129 -0.0034 -0.0231 0.0022 247. (0.01463) BD*( 1) C 3 - C 4 ( 49.18%) 0.7013* C 3 s( 37.03%)p 1.70( 62.87%)d 0.00( 0.10%) 0.0001 -0.6083 0.0169 0.0013 -0.0002 -0.0006 -0.0003 0.0000 -0.0000 0.7913 -0.0189 -0.0095 0.0025 -0.0263 0.0352 -0.0096 0.0023 -0.0001 0.0001 0.0000 0.0001 -0.0061 0.0027 0.0299 -0.0013 0.0038 0.0094 ( 50.82%) -0.7129* C 4 s( 37.20%)p 1.69( 62.69%)d 0.00( 0.12%) 0.0001 -0.6092 0.0297 -0.0010 -0.0001 0.0005 0.0004 -0.0002 0.0001 -0.7903 0.0296 0.0080 -0.0034 -0.0047 0.0325 -0.0131 0.0033 0.0000 -0.0001 -0.0000 0.0001 0.0069 -0.0017 0.0314 0.0021 0.0057 0.0094 248. (0.35617) BD*( 2) C 3 - C 4 ( 52.51%) 0.7247* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0001 -0.0015 -0.0007 -0.0002 0.9988 0.0332 0.0327 -0.0006 0.0006 0.0005 0.0008 0.0000 -0.0063 0.0004 -0.0000 0.0001 -0.0110 -0.0095 -0.0029 -0.0012 0.0006 -0.0003 0.0000 -0.0000 0.0004 -0.0002 ( 47.49%) -0.6891* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0001 0.0002 0.0002 0.9991 0.0286 0.0248 -0.0015 0.0014 0.0002 -0.0002 -0.0000 -0.0087 -0.0005 -0.0004 -0.0001 0.0130 0.0071 -0.0074 -0.0002 0.0000 0.0000 -0.0003 0.0001 -0.0000 0.0000 249. (0.01760) BD*( 1) C 3 - H 12 ( 41.40%) 0.6434* C 3 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) 0.0004 -0.5156 -0.0194 0.0037 0.0004 -0.0045 0.0003 -0.0003 -0.0000 -0.4210 -0.0084 0.0080 0.0016 -0.7453 0.0005 0.0121 0.0032 0.0000 -0.0001 -0.0004 0.0001 -0.0163 -0.0061 0.0079 -0.0040 -0.0157 -0.0018 ( 58.60%) -0.7655* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0032 -0.0009 0.0001 0.0080 0.0143 250. (0.05285) BD*( 1) C 4 - C 5 ( 49.00%) 0.7000* C 4 s( 34.78%)p 1.87( 65.10%)d 0.00( 0.12%) -0.0000 -0.5897 -0.0075 -0.0023 -0.0012 0.0047 0.0001 -0.0000 0.0001 0.4498 -0.0328 0.0032 -0.0009 0.6688 0.0064 -0.0140 0.0031 -0.0000 -0.0001 -0.0002 0.0000 -0.0189 -0.0059 0.0124 -0.0033 -0.0262 0.0015 ( 51.00%) -0.7142* C 5 s( 34.26%)p 1.92( 65.68%)d 0.00( 0.05%) -0.0000 -0.5852 -0.0134 0.0005 -0.0004 0.0003 0.0000 0.0001 -0.0000 -0.3955 -0.0252 0.0125 -0.0010 -0.7067 0.0126 0.0030 0.0020 -0.0000 -0.0000 -0.0001 0.0000 -0.0184 0.0027 0.0040 0.0017 -0.0121 -0.0011 251. (0.01424) BD*( 1) C 4 - H 11 ( 40.83%) 0.6390* C 4 s( 27.92%)p 2.58( 72.02%)d 0.00( 0.07%) 0.0003 -0.5282 -0.0146 0.0042 0.0011 -0.0075 0.0000 0.0002 -0.0000 0.4106 -0.0095 -0.0074 -0.0027 -0.7424 0.0028 0.0119 0.0021 0.0002 0.0001 -0.0005 -0.0001 0.0147 0.0078 0.0066 -0.0023 -0.0178 -0.0026 ( 59.17%) -0.7692* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0035 -0.0009 0.0001 -0.0090 0.0130 252. (0.05285) BD*( 1) C 5 - C 6 ( 51.00%) 0.7142* C 5 s( 34.26%)p 1.92( 65.68%)d 0.00( 0.05%) 0.0000 0.5852 0.0134 -0.0005 0.0004 -0.0003 -0.0000 -0.0001 0.0000 0.3955 0.0252 -0.0125 0.0010 -0.7067 0.0126 0.0030 0.0020 0.0000 0.0000 -0.0001 0.0000 -0.0184 0.0027 -0.0040 -0.0017 0.0121 0.0011 ( 49.00%) -0.7000* C 6 s( 34.78%)p 1.87( 65.10%)d 0.00( 0.12%) 0.0000 0.5897 0.0075 0.0023 0.0012 -0.0047 -0.0001 0.0000 -0.0001 -0.4498 0.0328 -0.0032 0.0009 0.6688 0.0064 -0.0140 0.0031 0.0000 0.0001 -0.0002 0.0000 -0.0189 -0.0059 -0.0124 0.0033 0.0262 -0.0015 253. (0.01225) BD*( 1) C 5 - O 10 ( 63.76%) 0.7985* C 5 s( 31.17%)p 2.21( 68.75%)d 0.00( 0.08%) -0.0000 0.5571 -0.0363 0.0012 -0.0014 -0.0156 -0.0006 -0.0004 -0.0003 -0.8267 0.0614 0.0111 0.0021 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0250 0.0034 -0.0104 0.0085 ( 36.24%) -0.6020* O 10 s( 38.58%)p 1.58( 61.02%)d 0.01( 0.40%) 0.0000 0.6210 -0.0112 -0.0052 -0.0001 -0.0175 0.0003 0.0001 0.0000 0.7805 -0.0253 0.0036 -0.0013 -0.0000 0.0000 -0.0000 -0.0000 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0538 -0.0041 -0.0330 -0.0021 254. (0.52316) BD*( 2) C 5 - O 10 ( 75.67%) 0.8699* C 5 s( 0.01%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 0.0090 -0.0006 0.0004 0.0002 0.9978 0.0428 0.0262 0.0183 -0.0127 0.0015 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0365 0.0052 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0005 0.0000 0.0001 ( 24.33%) -0.4932* O 10 s( 0.01%)p 1.00( 99.74%)d 0.00( 0.25%) -0.0000 0.0097 -0.0000 -0.0002 -0.0000 0.9985 -0.0149 -0.0062 -0.0011 0.0146 -0.0002 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0500 0.0011 -0.0000 0.0000 -0.0000 0.0000 -0.0011 -0.0001 -0.0006 -0.0000 255. (0.01463) BD*( 1) C 6 - C 7 ( 50.82%) 0.7129* C 6 s( 37.20%)p 1.69( 62.69%)d 0.00( 0.12%) -0.0001 0.6092 -0.0297 0.0010 0.0001 -0.0005 -0.0004 0.0002 -0.0001 0.7903 -0.0296 -0.0080 0.0034 -0.0047 0.0325 -0.0131 0.0033 -0.0000 0.0001 -0.0000 0.0001 0.0069 -0.0017 -0.0314 -0.0021 -0.0057 -0.0094 ( 49.18%) -0.7013* C 7 s( 37.03%)p 1.70( 62.87%)d 0.00( 0.10%) -0.0001 0.6083 -0.0169 -0.0013 0.0002 0.0006 0.0003 -0.0000 0.0000 -0.7913 0.0189 0.0095 -0.0025 -0.0263 0.0352 -0.0096 0.0023 0.0001 -0.0001 0.0000 0.0001 -0.0061 0.0027 -0.0299 0.0013 -0.0038 -0.0094 256. (0.35617) BD*( 2) C 6 - C 7 ( 47.49%) 0.6891* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 -0.0001 -0.0002 -0.0002 -0.9991 -0.0286 -0.0248 0.0015 -0.0014 -0.0002 0.0002 0.0000 -0.0087 -0.0005 -0.0004 -0.0001 -0.0130 -0.0071 -0.0074 -0.0002 0.0000 0.0000 0.0003 -0.0001 0.0000 -0.0000 ( 52.51%) -0.7247* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0015 0.0007 0.0002 -0.9988 -0.0332 -0.0327 0.0006 -0.0006 -0.0005 -0.0008 -0.0000 -0.0063 0.0004 -0.0000 0.0001 0.0110 0.0095 -0.0029 -0.0012 0.0006 -0.0003 -0.0000 0.0000 -0.0004 0.0002 257. (0.01424) BD*( 1) C 6 - H 9 ( 40.83%) 0.6390* C 6 s( 27.92%)p 2.58( 72.02%)d 0.00( 0.07%) -0.0003 0.5282 0.0146 -0.0042 -0.0011 0.0075 -0.0000 -0.0002 0.0000 -0.4106 0.0095 0.0074 0.0027 -0.7424 0.0028 0.0119 0.0021 -0.0002 -0.0001 -0.0005 -0.0001 0.0147 0.0078 -0.0066 0.0023 0.0178 0.0026 ( 59.17%) -0.7692* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0035 0.0009 -0.0001 0.0090 0.0130 258. (0.01760) BD*( 1) C 7 - H 8 ( 41.40%) 0.6434* C 7 s( 26.63%)p 2.75( 73.31%)d 0.00( 0.06%) -0.0004 0.5156 0.0194 -0.0037 -0.0004 0.0045 -0.0003 0.0003 0.0000 0.4210 0.0084 -0.0080 -0.0016 -0.7453 0.0005 0.0121 0.0032 -0.0000 0.0001 -0.0004 0.0001 -0.0163 -0.0061 -0.0079 0.0040 0.0157 0.0018 ( 58.60%) -0.7655* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0032 0.0009 -0.0001 -0.0080 0.0143 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 14 90.0 159.0 90.0 160.8 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 31.9 270.1 30.0 270.1 1.9 -- -- -- 6. BD ( 1) C 2 - C 7 148.1 270.1 150.0 270.1 1.9 -- -- -- 8. BD ( 2) C 3 - C 4 89.4 270.0 89.7 180.1 89.9 89.5 180.1 90.1 10. BD ( 1) C 4 - C 5 146.7 269.7 147.7 269.3 1.0 30.7 90.0 2.6 11. BD ( 1) C 4 - H 11 29.7 271.1 28.3 271.1 1.3 -- -- -- 12. BD ( 1) C 5 - C 6 146.7 89.7 149.3 90.0 2.6 32.3 269.3 1.0 13. BD ( 1) C 5 - O 10 90.0 270.1 90.0 268.7 1.4 90.0 91.3 1.2 14. BD ( 2) C 5 - O 10 90.0 270.1 90.0 359.5 89.4 90.0 0.8 89.2 16. BD ( 2) C 6 - C 7 89.4 90.0 90.5 180.1 90.1 90.3 180.1 89.9 17. BD ( 1) C 6 - H 9 150.3 271.1 151.7 271.1 1.3 -- -- -- 27. LP ( 1) C 2 -- -- 90.0 1.3 -- -- -- -- 28. LP ( 1) O 10 -- -- 90.0 270.1 -- -- -- -- 29. LP ( 2) O 10 -- -- 0.0 0.0 -- -- -- -- 248. BD*( 2) C 3 - C 4 89.4 270.0 89.7 180.1 89.9 89.5 180.1 90.1 254. BD*( 2) C 5 - O 10 90.0 270.1 90.0 359.5 89.4 90.0 0.8 89.2 256. BD*( 2) C 6 - C 7 89.4 90.0 90.5 180.1 90.1 90.3 180.1 89.9 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 1.52 1.94 0.049 1. BD ( 1) C 1 - C 2 /162. RY*( 1) C 7 1.52 1.94 0.049 1. BD ( 1) C 1 - C 2 /242. BD*( 1) C 1 - H 13 0.53 0.99 0.021 1. BD ( 1) C 1 - C 2 /243. BD*( 1) C 1 - H 14 0.53 0.99 0.021 1. BD ( 1) C 1 - C 2 /244. BD*( 1) C 1 - H 15 0.53 0.99 0.021 1. BD ( 1) C 1 - C 2 /245. BD*( 1) C 2 - C 3 2.08 1.21 0.045 1. BD ( 1) C 1 - C 2 /246. BD*( 1) C 2 - C 7 2.08 1.21 0.045 1. BD ( 1) C 1 - C 2 /247. BD*( 1) C 3 - C 4 2.38 1.23 0.048 1. BD ( 1) C 1 - C 2 /255. BD*( 1) C 6 - C 7 2.38 1.23 0.048 2. BD ( 1) C 1 - H 13 / 27. LP ( 1) C 2 0.97 0.43 0.028 2. BD ( 1) C 1 - H 13 / 54. RY*( 3) C 2 0.70 1.68 0.031 2. BD ( 1) C 1 - H 13 /245. BD*( 1) C 2 - C 3 3.62 1.11 0.057 3. BD ( 1) C 1 - H 14 / 27. LP ( 1) C 2 4.29 0.43 0.058 3. BD ( 1) C 1 - H 14 / 53. RY*( 2) C 2 1.23 1.08 0.033 4. BD ( 1) C 1 - H 15 / 27. LP ( 1) C 2 0.97 0.43 0.028 4. BD ( 1) C 1 - H 15 / 54. RY*( 3) C 2 0.70 1.68 0.031 4. BD ( 1) C 1 - H 15 /246. BD*( 1) C 2 - C 7 3.62 1.11 0.057 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) C 1 0.87 1.28 0.030 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) C 4 0.81 2.08 0.037 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) C 4 2.15 1.56 0.052 5. BD ( 1) C 2 - C 3 /100. RY*( 5) C 4 0.62 3.02 0.039 5. BD ( 1) C 2 - C 3 /162. RY*( 1) C 7 0.97 1.99 0.039 5. BD ( 1) C 2 - C 3 /163. RY*( 2) C 7 0.63 1.82 0.030 5. BD ( 1) C 2 - C 3 /241. BD*( 1) C 1 - C 2 1.88 1.08 0.040 5. BD ( 1) C 2 - C 3 /242. BD*( 1) C 1 - H 13 0.72 1.04 0.025 5. BD ( 1) C 2 - C 3 /246. BD*( 1) C 2 - C 7 3.81 1.26 0.062 5. BD ( 1) C 2 - C 3 /247. BD*( 1) C 3 - C 4 3.47 1.27 0.060 5. BD ( 1) C 2 - C 3 /249. BD*( 1) C 3 - H 12 0.86 1.10 0.028 5. BD ( 1) C 2 - C 3 /251. BD*( 1) C 4 - H 11 2.37 1.12 0.046 5. BD ( 1) C 2 - C 3 /258. BD*( 1) C 7 - H 8 3.04 1.10 0.052 6. BD ( 1) C 2 - C 7 / 30. RY*( 1) C 1 0.87 1.28 0.030 6. BD ( 1) C 2 - C 7 / 74. RY*( 1) C 3 0.97 1.99 0.039 6. BD ( 1) C 2 - C 7 / 75. RY*( 2) C 3 0.63 1.82 0.030 6. BD ( 1) C 2 - C 7 /140. RY*( 1) C 6 0.81 2.08 0.037 6. BD ( 1) C 2 - C 7 /141. RY*( 2) C 6 2.15 1.56 0.052 6. BD ( 1) C 2 - C 7 /144. RY*( 5) C 6 0.62 3.02 0.039 6. BD ( 1) C 2 - C 7 /241. BD*( 1) C 1 - C 2 1.88 1.08 0.040 6. BD ( 1) C 2 - C 7 /244. BD*( 1) C 1 - H 15 0.72 1.04 0.025 6. BD ( 1) C 2 - C 7 /245. BD*( 1) C 2 - C 3 3.81 1.26 0.062 6. BD ( 1) C 2 - C 7 /249. BD*( 1) C 3 - H 12 3.04 1.10 0.052 6. BD ( 1) C 2 - C 7 /255. BD*( 1) C 6 - C 7 3.47 1.27 0.060 6. BD ( 1) C 2 - C 7 /257. BD*( 1) C 6 - H 9 2.37 1.12 0.046 6. BD ( 1) C 2 - C 7 /258. BD*( 1) C 7 - H 8 0.86 1.10 0.028 7. BD ( 1) C 3 - C 4 / 52. RY*( 1) C 2 1.09 2.11 0.043 7. BD ( 1) C 3 - C 4 / 54. RY*( 3) C 2 1.49 1.84 0.047 7. BD ( 1) C 3 - C 4 /119. RY*( 2) C 5 1.43 2.49 0.053 7. BD ( 1) C 3 - C 4 /121. RY*( 4) C 5 0.58 2.92 0.037 7. BD ( 1) C 3 - C 4 /241. BD*( 1) C 1 - C 2 3.89 1.10 0.058 7. BD ( 1) C 3 - C 4 /245. BD*( 1) C 2 - C 3 3.95 1.27 0.063 7. BD ( 1) C 3 - C 4 /249. BD*( 1) C 3 - H 12 1.06 1.11 0.031 7. BD ( 1) C 3 - C 4 /250. BD*( 1) C 4 - C 5 1.80 1.22 0.042 7. BD ( 1) C 3 - C 4 /251. BD*( 1) C 4 - H 11 1.14 1.13 0.032 7. BD ( 1) C 3 - C 4 /253. BD*( 1) C 5 - O 10 2.75 1.26 0.053 8. BD ( 2) C 3 - C 4 / 27. LP ( 1) C 2 31.52 0.15 0.083 8. BD ( 2) C 3 - C 4 / 53. RY*( 2) C 2 0.73 0.80 0.023 8. BD ( 2) C 3 - C 4 /248. BD*( 2) C 3 - C 4 0.61 0.28 0.012 8. BD ( 2) C 3 - C 4 /254. BD*( 2) C 5 - O 10 22.81 0.28 0.078 9. BD ( 1) C 3 - H 12 / 52. RY*( 1) C 2 1.75 1.93 0.052 9. BD ( 1) C 3 - H 12 / 96. RY*( 1) C 4 1.49 1.92 0.048 9. BD ( 1) C 3 - H 12 /245. BD*( 1) C 2 - C 3 0.57 1.09 0.022 9. BD ( 1) C 3 - H 12 /246. BD*( 1) C 2 - C 7 4.15 1.09 0.060 9. BD ( 1) C 3 - H 12 /247. BD*( 1) C 3 - C 4 0.69 1.11 0.025 9. BD ( 1) C 3 - H 12 /250. BD*( 1) C 4 - C 5 3.85 1.04 0.057 10. BD ( 1) C 4 - C 5 / 74. RY*( 1) C 3 0.62 1.95 0.031 10. BD ( 1) C 4 - C 5 / 75. RY*( 2) C 3 1.85 1.78 0.051 10. BD ( 1) C 4 - C 5 /140. RY*( 1) C 6 1.12 2.04 0.043 10. BD ( 1) C 4 - C 5 /194. RY*( 1) O 10 1.04 1.29 0.033 10. BD ( 1) C 4 - C 5 /247. BD*( 1) C 3 - C 4 2.76 1.23 0.052 10. BD ( 1) C 4 - C 5 /249. BD*( 1) C 3 - H 12 2.90 1.06 0.050 10. BD ( 1) C 4 - C 5 /251. BD*( 1) C 4 - H 11 0.56 1.08 0.022 10. BD ( 1) C 4 - C 5 /252. BD*( 1) C 5 - C 6 1.65 1.17 0.039 10. BD ( 1) C 4 - C 5 /253. BD*( 1) C 5 - O 10 1.14 1.21 0.033 10. BD ( 1) C 4 - C 5 /257. BD*( 1) C 6 - H 9 2.60 1.08 0.047 11. BD ( 1) C 4 - H 11 / 74. RY*( 1) C 3 1.13 1.81 0.040 11. BD ( 1) C 4 - H 11 /118. RY*( 1) C 5 0.86 1.62 0.033 11. BD ( 1) C 4 - H 11 /122. RY*( 5) C 5 0.53 1.94 0.029 11. BD ( 1) C 4 - H 11 /245. BD*( 1) C 2 - C 3 4.28 1.08 0.061 11. BD ( 1) C 4 - H 11 /247. BD*( 1) C 3 - C 4 0.74 1.09 0.025 11. BD ( 1) C 4 - H 11 /249. BD*( 1) C 3 - H 12 0.51 0.92 0.019 11. BD ( 1) C 4 - H 11 /252. BD*( 1) C 5 - C 6 3.22 1.02 0.052 12. BD ( 1) C 5 - C 6 / 96. RY*( 1) C 4 1.12 2.04 0.043 12. BD ( 1) C 5 - C 6 /162. RY*( 1) C 7 0.62 1.95 0.031 12. BD ( 1) C 5 - C 6 /163. RY*( 2) C 7 1.85 1.78 0.051 12. BD ( 1) C 5 - C 6 /194. RY*( 1) O 10 1.04 1.29 0.033 12. BD ( 1) C 5 - C 6 /250. BD*( 1) C 4 - C 5 1.65 1.17 0.039 12. BD ( 1) C 5 - C 6 /251. BD*( 1) C 4 - H 11 2.60 1.08 0.047 12. BD ( 1) C 5 - C 6 /253. BD*( 1) C 5 - O 10 1.14 1.21 0.033 12. BD ( 1) C 5 - C 6 /255. BD*( 1) C 6 - C 7 2.76 1.23 0.052 12. BD ( 1) C 5 - C 6 /257. BD*( 1) C 6 - H 9 0.56 1.08 0.022 12. BD ( 1) C 5 - C 6 /258. BD*( 1) C 7 - H 8 2.90 1.06 0.050 13. BD ( 1) C 5 - O 10 /118. RY*( 1) C 5 1.33 2.06 0.047 13. BD ( 1) C 5 - O 10 /247. BD*( 1) C 3 - C 4 1.04 1.53 0.036 13. BD ( 1) C 5 - O 10 /250. BD*( 1) C 4 - C 5 1.70 1.46 0.045 13. BD ( 1) C 5 - O 10 /252. BD*( 1) C 5 - C 6 1.70 1.46 0.045 13. BD ( 1) C 5 - O 10 /255. BD*( 1) C 6 - C 7 1.04 1.53 0.036 14. BD ( 2) C 5 - O 10 /248. BD*( 2) C 3 - C 4 4.46 0.34 0.038 14. BD ( 2) C 5 - O 10 /254. BD*( 2) C 5 - O 10 1.96 0.34 0.027 14. BD ( 2) C 5 - O 10 /256. BD*( 2) C 6 - C 7 4.46 0.34 0.038 15. BD ( 1) C 6 - C 7 / 52. RY*( 1) C 2 1.09 2.11 0.043 15. BD ( 1) C 6 - C 7 / 54. RY*( 3) C 2 1.49 1.84 0.047 15. BD ( 1) C 6 - C 7 /119. RY*( 2) C 5 1.43 2.49 0.053 15. BD ( 1) C 6 - C 7 /121. RY*( 4) C 5 0.58 2.92 0.037 15. BD ( 1) C 6 - C 7 /241. BD*( 1) C 1 - C 2 3.89 1.10 0.058 15. BD ( 1) C 6 - C 7 /246. BD*( 1) C 2 - C 7 3.95 1.27 0.063 15. BD ( 1) C 6 - C 7 /252. BD*( 1) C 5 - C 6 1.80 1.22 0.042 15. BD ( 1) C 6 - C 7 /253. BD*( 1) C 5 - O 10 2.75 1.26 0.053 15. BD ( 1) C 6 - C 7 /257. BD*( 1) C 6 - H 9 1.14 1.13 0.032 15. BD ( 1) C 6 - C 7 /258. BD*( 1) C 7 - H 8 1.06 1.11 0.031 16. BD ( 2) C 6 - C 7 / 27. LP ( 1) C 2 31.52 0.15 0.083 16. BD ( 2) C 6 - C 7 / 53. RY*( 2) C 2 0.73 0.80 0.023 16. BD ( 2) C 6 - C 7 /254. BD*( 2) C 5 - O 10 22.81 0.28 0.078 16. BD ( 2) C 6 - C 7 /256. BD*( 2) C 6 - C 7 0.61 0.28 0.012 17. BD ( 1) C 6 - H 9 /118. RY*( 1) C 5 0.86 1.62 0.033 17. BD ( 1) C 6 - H 9 /122. RY*( 5) C 5 0.53 1.94 0.029 17. BD ( 1) C 6 - H 9 /162. RY*( 1) C 7 1.13 1.81 0.040 17. BD ( 1) C 6 - H 9 /246. BD*( 1) C 2 - C 7 4.28 1.08 0.061 17. BD ( 1) C 6 - H 9 /250. BD*( 1) C 4 - C 5 3.22 1.02 0.052 17. BD ( 1) C 6 - H 9 /255. BD*( 1) C 6 - C 7 0.74 1.09 0.025 17. BD ( 1) C 6 - H 9 /258. BD*( 1) C 7 - H 8 0.51 0.92 0.019 18. BD ( 1) C 7 - H 8 / 52. RY*( 1) C 2 1.75 1.93 0.052 18. BD ( 1) C 7 - H 8 /140. RY*( 1) C 6 1.49 1.92 0.048 18. BD ( 1) C 7 - H 8 /245. BD*( 1) C 2 - C 3 4.15 1.09 0.060 18. BD ( 1) C 7 - H 8 /246. BD*( 1) C 2 - C 7 0.57 1.09 0.022 18. BD ( 1) C 7 - H 8 /252. BD*( 1) C 5 - C 6 3.85 1.04 0.057 18. BD ( 1) C 7 - H 8 /255. BD*( 1) C 6 - C 7 0.69 1.11 0.025 19. CR ( 1) C 1 / 52. RY*( 1) C 2 1.13 11.47 0.102 19. CR ( 1) C 1 /245. BD*( 1) C 2 - C 3 0.61 10.63 0.073 19. CR ( 1) C 1 /246. BD*( 1) C 2 - C 7 0.61 10.63 0.073 20. CR ( 1) C 2 / 32. RY*( 3) C 1 0.56 10.90 0.070 20. CR ( 1) C 2 / 75. RY*( 2) C 3 1.30 11.16 0.108 20. CR ( 1) C 2 /163. RY*( 2) C 7 1.30 11.16 0.108 20. CR ( 1) C 2 /245. BD*( 1) C 2 - C 3 0.50 10.60 0.066 20. CR ( 1) C 2 /246. BD*( 1) C 2 - C 7 0.50 10.60 0.066 20. CR ( 1) C 2 /247. BD*( 1) C 3 - C 4 0.80 10.62 0.082 20. CR ( 1) C 2 /255. BD*( 1) C 6 - C 7 0.80 10.62 0.082 21. CR ( 1) C 3 / 52. RY*( 1) C 2 0.60 11.44 0.074 21. CR ( 1) C 3 / 54. RY*( 3) C 2 1.64 11.17 0.121 21. CR ( 1) C 3 / 96. RY*( 1) C 4 0.53 11.43 0.069 21. CR ( 1) C 3 / 97. RY*( 2) C 4 1.62 10.91 0.119 21. CR ( 1) C 3 /241. BD*( 1) C 1 - C 2 1.00 10.43 0.092 21. CR ( 1) C 3 /246. BD*( 1) C 2 - C 7 0.75 10.60 0.080 21. CR ( 1) C 3 /250. BD*( 1) C 4 - C 5 0.67 10.55 0.076 22. CR ( 1) C 4 / 75. RY*( 2) C 3 1.54 11.15 0.117 22. CR ( 1) C 4 /119. RY*( 2) C 5 1.53 11.81 0.120 22. CR ( 1) C 4 /245. BD*( 1) C 2 - C 3 0.90 10.59 0.088 22. CR ( 1) C 4 /252. BD*( 1) C 5 - C 6 0.52 10.53 0.067 22. CR ( 1) C 4 /253. BD*( 1) C 5 - O 10 0.68 10.58 0.076 23. CR ( 1) C 5 / 97. RY*( 2) C 4 0.85 10.95 0.086 23. CR ( 1) C 5 /141. RY*( 2) C 6 0.85 10.95 0.086 23. CR ( 1) C 5 /247. BD*( 1) C 3 - C 4 0.75 10.66 0.080 23. CR ( 1) C 5 /255. BD*( 1) C 6 - C 7 0.75 10.66 0.080 24. CR ( 1) C 6 /119. RY*( 2) C 5 1.53 11.81 0.120 24. CR ( 1) C 6 /163. RY*( 2) C 7 1.54 11.15 0.117 24. CR ( 1) C 6 /246. BD*( 1) C 2 - C 7 0.90 10.59 0.088 24. CR ( 1) C 6 /250. BD*( 1) C 4 - C 5 0.52 10.53 0.067 24. CR ( 1) C 6 /253. BD*( 1) C 5 - O 10 0.68 10.58 0.076 25. CR ( 1) C 7 / 52. RY*( 1) C 2 0.60 11.44 0.074 25. CR ( 1) C 7 / 54. RY*( 3) C 2 1.64 11.17 0.121 25. CR ( 1) C 7 /140. RY*( 1) C 6 0.53 11.43 0.069 25. CR ( 1) C 7 /141. RY*( 2) C 6 1.62 10.91 0.119 25. CR ( 1) C 7 /241. BD*( 1) C 1 - C 2 1.00 10.43 0.092 25. CR ( 1) C 7 /245. BD*( 1) C 2 - C 3 0.75 10.60 0.080 25. CR ( 1) C 7 /252. BD*( 1) C 5 - C 6 0.67 10.55 0.076 26. CR ( 1) O 10 /118. RY*( 1) C 5 5.11 19.92 0.286 26. CR ( 1) O 10 /250. BD*( 1) C 4 - C 5 0.79 19.32 0.112 26. CR ( 1) O 10 /252. BD*( 1) C 5 - C 6 0.79 19.32 0.112 27. LP ( 1) C 2 / 31. RY*( 2) C 1 1.18 1.39 0.048 27. LP ( 1) C 2 / 53. RY*( 2) C 2 1.05 0.66 0.031 27. LP ( 1) C 2 / 76. RY*( 3) C 3 2.64 1.10 0.063 27. LP ( 1) C 2 / 90. RY*( 17) C 3 0.59 0.67 0.024 27. LP ( 1) C 2 /164. RY*( 3) C 7 2.64 1.10 0.063 27. LP ( 1) C 2 /178. RY*( 17) C 7 0.59 0.67 0.024 27. LP ( 1) C 2 /242. BD*( 1) C 1 - H 13 2.07 0.46 0.036 27. LP ( 1) C 2 /243. BD*( 1) C 1 - H 14 8.54 0.45 0.072 27. LP ( 1) C 2 /244. BD*( 1) C 1 - H 15 2.07 0.46 0.036 27. LP ( 1) C 2 /248. BD*( 2) C 3 - C 4 80.39 0.14 0.109 27. LP ( 1) C 2 /256. BD*( 2) C 6 - C 7 80.39 0.14 0.109 28. LP ( 1) O 10 /118. RY*( 1) C 5 14.54 1.77 0.143 28. LP ( 1) O 10 /132. RY*( 15) C 5 1.01 3.84 0.056 28. LP ( 1) O 10 /250. BD*( 1) C 4 - C 5 2.51 1.17 0.049 28. LP ( 1) O 10 /252. BD*( 1) C 5 - C 6 2.51 1.17 0.049 29. LP ( 2) O 10 /119. RY*( 2) C 5 1.11 2.00 0.043 29. LP ( 2) O 10 /121. RY*( 4) C 5 1.07 2.43 0.047 29. LP ( 2) O 10 /127. RY*( 10) C 5 1.01 2.56 0.047 29. LP ( 2) O 10 /250. BD*( 1) C 4 - C 5 16.20 0.73 0.098 29. LP ( 2) O 10 /252. BD*( 1) C 5 - C 6 16.20 0.73 0.098 248. BD*( 2) C 3 - C 4 / 78. RY*( 5) C 3 0.70 1.91 0.077 248. BD*( 2) C 3 - C 4 / 98. RY*( 3) C 4 2.60 0.48 0.074 248. BD*( 2) C 3 - C 4 /117. RY*( 22) C 4 0.57 0.53 0.037 254. BD*( 2) C 5 - O 10 /120. RY*( 3) C 5 1.69 2.05 0.102 254. BD*( 2) C 5 - O 10 /125. RY*( 8) C 5 1.34 1.51 0.078 254. BD*( 2) C 5 - O 10 /126. RY*( 9) C 5 0.51 2.32 0.060 254. BD*( 2) C 5 - O 10 /195. RY*( 2) O 10 3.10 0.53 0.071 254. BD*( 2) C 5 - O 10 /203. RY*( 10) O 10 0.86 1.09 0.053 256. BD*( 2) C 6 - C 7 /142. RY*( 3) C 6 2.60 0.48 0.074 256. BD*( 2) C 6 - C 7 /161. RY*( 22) C 6 0.57 0.53 0.037 256. BD*( 2) C 6 - C 7 /166. RY*( 5) C 7 0.70 1.91 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7O) 1. BD ( 1) C 1 - C 2 1.98391 -0.47215 247(v),255(v),245(g),246(g) 74(v),162(v),242(g),244(g) 243(g) 2. BD ( 1) C 1 - H 13 1.98887 -0.36656 245(v),27(v),54(v) 3. BD ( 1) C 1 - H 14 1.98462 -0.36362 27(v),53(v) 4. BD ( 1) C 1 - H 15 1.98887 -0.36656 246(v),27(v),54(v) 5. BD ( 1) C 2 - C 3 1.97104 -0.51418 246(g),247(g),258(v),251(v) 97(v),241(g),162(v),30(v) 249(g),96(v),242(v),163(v) 100(v) 6. BD ( 1) C 2 - C 7 1.97104 -0.51418 245(g),255(g),249(v),257(v) 141(v),241(g),74(v),30(v) 258(g),140(v),244(v),75(v) 144(v) 7. BD ( 1) C 3 - C 4 1.97758 -0.52725 245(g),241(v),253(v),250(g) 54(v),119(v),251(g),52(v) 249(g),121(v) 8. BD ( 2) C 3 - C 4 1.79535 -0.08264 27(v),254(v),53(v),248(g) 9. BD ( 1) C 3 - H 12 1.98038 -0.35053 246(v),250(v),52(v),96(v) 247(g),245(g) 10. BD ( 1) C 4 - C 5 1.97630 -0.47308 249(v),247(g),257(v),75(v) 252(g),253(g),140(v),194(v) 74(v),251(g) 11. BD ( 1) C 4 - H 11 1.98108 -0.33287 245(v),252(v),74(v),118(v) 247(g),122(v),249(v) 12. BD ( 1) C 5 - C 6 1.97630 -0.47308 258(v),255(g),251(v),163(v) 250(g),253(g),96(v),194(v) 162(v),257(g) 13. BD ( 1) C 5 - O 10 1.99386 -0.77185 250(g),252(g),118(g),247(v) 255(v) 14. BD ( 2) C 5 - O 10 1.98616 -0.13497 248(v),256(v),254(g) 15. BD ( 1) C 6 - C 7 1.97758 -0.52725 246(g),241(v),253(v),252(g) 54(v),119(v),257(g),52(v) 258(g),121(v) 16. BD ( 2) C 6 - C 7 1.79535 -0.08264 27(v),254(v),53(v),256(g) 17. BD ( 1) C 6 - H 9 1.98108 -0.33287 246(v),250(v),162(v),118(v) 255(g),122(v),258(v) 18. BD ( 1) C 7 - H 8 1.98038 -0.35053 245(v),252(v),52(v),140(v) 255(g),246(g) 19. CR ( 1) C 1 1.99932 -9.89173 52(v),245(v),246(v) 20. CR ( 1) C 2 1.99901 -9.85690 75(v),163(v),247(v),255(v) 32(v),245(g),246(g) 21. CR ( 1) C 3 1.99905 -9.85639 54(v),97(v),241(v),246(v) 250(v),52(v),96(v) 22. CR ( 1) C 4 1.99907 -9.84261 75(v),119(v),245(v),253(v) 252(v) 23. CR ( 1) C 5 1.99904 -9.90426 97(v),141(v),247(v),255(v) 24. CR ( 1) C 6 1.99907 -9.84261 163(v),119(v),246(v),253(v) 250(v) 25. CR ( 1) C 7 1.99905 -9.85639 54(v),141(v),241(v),245(v) 252(v),52(v),140(v) 26. CR ( 1) O 10 1.99979 -18.62602 118(v),250(v),252(v) 27. LP ( 1) C 2 1.15037 0.06315 248(v),256(v),243(v),76(v) 164(v),242(v),244(v),31(v) 53(g),90(v),178(v) 28. LP ( 1) O 10 1.97803 -0.47575 118(v),250(v),252(v),132(v) 29. LP ( 2) O 10 1.90717 -0.03607 250(v),252(v),119(v),121(v) 127(v) 30. RY*( 1) C 1 0.00346 0.76970 31. RY*( 2) C 1 0.00106 1.45436 32. RY*( 3) C 1 0.00051 1.04702 33. RY*( 4) C 1 0.00023 2.81491 34. RY*( 5) C 1 0.00017 1.35570 35. RY*( 6) C 1 0.00011 0.92153 36. RY*( 7) C 1 0.00007 1.40494 37. RY*( 8) C 1 0.00005 1.37079 38. RY*( 9) C 1 0.00001 1.39165 39. RY*( 10) C 1 0.00001 2.35661 40. RY*( 11) C 1 0.00001 0.87790 41. RY*( 12) C 1 0.00000 3.11550 42. RY*( 13) C 1 0.00000 1.21943 43. RY*( 14) C 1 0.00000 2.99028 44. RY*( 15) C 1 0.00000 2.77391 45. RY*( 16) C 1 0.00000 3.50642 46. RY*( 17) C 1 0.00000 1.60795 47. RY*( 18) C 1 0.00000 3.51808 48. RY*( 19) C 1 0.00001 1.74977 49. RY*( 20) C 1 0.00000 3.03688 50. RY*( 21) C 1 0.00000 21.18003 51. RY*( 22) C 1 0.00000 3.03161 52. RY*( 1) C 2 0.00562 1.58261 53. RY*( 2) C 2 0.00397 0.71967 54. RY*( 3) C 2 0.00338 1.31537 55. RY*( 4) C 2 0.00063 1.90129 56. RY*( 5) C 2 0.00045 3.82122 57. RY*( 6) C 2 0.00041 1.62080 58. RY*( 7) C 2 0.00037 3.58247 59. RY*( 8) C 2 0.00023 2.91990 60. RY*( 9) C 2 0.00011 1.79414 61. RY*( 10) C 2 0.00010 4.36016 62. RY*( 11) C 2 0.00009 0.84542 63. RY*( 12) C 2 0.00005 2.73866 64. RY*( 13) C 2 0.00004 2.95954 65. RY*( 14) C 2 0.00002 5.62379 66. RY*( 15) C 2 0.00001 2.52543 67. RY*( 16) C 2 0.00002 1.56140 68. RY*( 17) C 2 0.00000 16.80885 69. RY*( 18) C 2 0.00000 1.12318 70. RY*( 19) C 2 0.00000 3.24261 71. RY*( 20) C 2 0.00001 2.01684 72. RY*( 21) C 2 0.00000 2.79059 73. RY*( 22) C 2 0.00000 1.49430 74. RY*( 1) C 3 0.00523 1.47233 75. RY*( 2) C 3 0.00219 1.30260 76. RY*( 3) C 3 0.00137 1.16071 77. RY*( 4) C 3 0.00077 1.87332 78. RY*( 5) C 3 0.00053 2.10883 79. RY*( 6) C 3 0.00030 1.80156 80. RY*( 7) C 3 0.00020 3.02539 81. RY*( 8) C 3 0.00013 3.71369 82. RY*( 9) C 3 0.00010 1.75609 83. RY*( 10) C 3 0.00010 2.50543 84. RY*( 11) C 3 0.00006 1.38483 85. RY*( 12) C 3 0.00004 4.25931 86. RY*( 13) C 3 0.00001 2.51623 87. RY*( 14) C 3 0.00000 18.35100 88. RY*( 15) C 3 0.00000 2.03159 89. RY*( 16) C 3 0.00000 2.82701 90. RY*( 17) C 3 0.00000 0.73598 91. RY*( 18) C 3 0.00001 1.22813 92. RY*( 19) C 3 0.00001 2.70403 93. RY*( 20) C 3 0.00000 3.41288 94. RY*( 21) C 3 0.00000 2.95933 95. RY*( 22) C 3 0.00000 3.17035 96. RY*( 1) C 4 0.00507 1.56955 97. RY*( 2) C 4 0.00351 1.05046 98. RY*( 3) C 4 0.00250 0.68100 99. RY*( 4) C 4 0.00124 1.26474 100. RY*( 5) C 4 0.00059 2.50295 101. RY*( 6) C 4 0.00042 1.54080 102. RY*( 7) C 4 0.00021 2.34247 103. RY*( 8) C 4 0.00019 2.31871 104. RY*( 9) C 4 0.00010 3.70442 105. RY*( 10) C 4 0.00006 2.61248 106. RY*( 11) C 4 0.00004 2.08585 107. RY*( 12) C 4 0.00003 3.93522 108. RY*( 13) C 4 0.00001 2.95267 109. RY*( 14) C 4 0.00000 2.34449 110. RY*( 15) C 4 0.00001 2.98263 111. RY*( 16) C 4 0.00000 3.16843 112. RY*( 17) C 4 0.00000 2.88382 113. RY*( 18) C 4 0.00001 3.30420 114. RY*( 19) C 4 0.00001 1.44510 115. RY*( 20) C 4 0.00000 3.49082 116. RY*( 21) C 4 0.00000 17.89659 117. RY*( 22) C 4 0.00000 0.73334 118. RY*( 1) C 5 0.01458 1.29026 119. RY*( 2) C 5 0.00506 1.96648 120. RY*( 3) C 5 0.00347 2.25388 121. RY*( 4) C 5 0.00171 2.39398 122. RY*( 5) C 5 0.00161 1.61164 123. RY*( 6) C 5 0.00040 2.48318 124. RY*( 7) C 5 0.00023 3.54888 125. RY*( 8) C 5 0.00019 1.71337 126. RY*( 9) C 5 0.00016 2.52438 127. RY*( 10) C 5 0.00017 2.52661 128. RY*( 11) C 5 0.00008 4.09297 129. RY*( 12) C 5 0.00002 5.05715 130. RY*( 13) C 5 0.00003 1.90279 131. RY*( 14) C 5 0.00001 1.45729 132. RY*( 15) C 5 0.00001 3.36158 133. RY*( 16) C 5 0.00000 1.37762 134. RY*( 17) C 5 0.00000 2.90573 135. RY*( 18) C 5 0.00000 15.71077 136. RY*( 19) C 5 0.00001 2.69237 137. RY*( 20) C 5 0.00000 2.40875 138. RY*( 21) C 5 0.00000 0.55400 139. RY*( 22) C 5 0.00000 2.07534 140. RY*( 1) C 6 0.00507 1.56955 141. RY*( 2) C 6 0.00351 1.05046 142. RY*( 3) C 6 0.00250 0.68100 143. RY*( 4) C 6 0.00124 1.26474 144. RY*( 5) C 6 0.00059 2.50295 145. RY*( 6) C 6 0.00042 1.54080 146. RY*( 7) C 6 0.00021 2.34247 147. RY*( 8) C 6 0.00019 2.31871 148. RY*( 9) C 6 0.00010 3.70442 149. RY*( 10) C 6 0.00006 2.61248 150. RY*( 11) C 6 0.00004 2.08585 151. RY*( 12) C 6 0.00003 3.93522 152. RY*( 13) C 6 0.00001 2.95267 153. RY*( 14) C 6 0.00000 2.34449 154. RY*( 15) C 6 0.00001 2.98263 155. RY*( 16) C 6 0.00000 3.16843 156. RY*( 17) C 6 0.00000 2.88382 157. RY*( 18) C 6 0.00001 3.30420 158. RY*( 19) C 6 0.00001 1.44510 159. RY*( 20) C 6 0.00000 3.49082 160. RY*( 21) C 6 0.00000 17.89659 161. RY*( 22) C 6 0.00000 0.73334 162. RY*( 1) C 7 0.00523 1.47233 163. RY*( 2) C 7 0.00219 1.30260 164. RY*( 3) C 7 0.00137 1.16071 165. RY*( 4) C 7 0.00077 1.87332 166. RY*( 5) C 7 0.00053 2.10883 167. RY*( 6) C 7 0.00030 1.80156 168. RY*( 7) C 7 0.00020 3.02539 169. RY*( 8) C 7 0.00013 3.71369 170. RY*( 9) C 7 0.00010 1.75609 171. RY*( 10) C 7 0.00010 2.50543 172. RY*( 11) C 7 0.00006 1.38483 173. RY*( 12) C 7 0.00004 4.25931 174. RY*( 13) C 7 0.00001 2.51623 175. RY*( 14) C 7 0.00000 18.35101 176. RY*( 15) C 7 0.00000 2.03159 177. RY*( 16) C 7 0.00000 2.82701 178. RY*( 17) C 7 0.00000 0.73598 179. RY*( 18) C 7 0.00001 1.22813 180. RY*( 19) C 7 0.00001 2.70403 181. RY*( 20) C 7 0.00000 3.41288 182. RY*( 21) C 7 0.00000 2.95933 183. RY*( 22) C 7 0.00000 3.17035 184. RY*( 1) H 8 0.00263 0.52399 185. RY*( 2) H 8 0.00021 2.10035 186. RY*( 3) H 8 0.00016 2.45232 187. RY*( 4) H 8 0.00005 2.81433 188. RY*( 5) H 8 0.00005 3.01158 189. RY*( 1) H 9 0.00431 0.50056 190. RY*( 2) H 9 0.00027 2.10870 191. RY*( 3) H 9 0.00018 2.51173 192. RY*( 4) H 9 0.00005 2.85509 193. RY*( 5) H 9 0.00006 2.98249 194. RY*( 1) O 10 0.00463 0.81747 195. RY*( 2) O 10 0.00187 0.73124 196. RY*( 3) O 10 0.00050 1.26783 197. RY*( 4) O 10 0.00014 2.26919 198. RY*( 5) O 10 0.00009 3.00107 199. RY*( 6) O 10 0.00005 1.96157 200. RY*( 7) O 10 0.00005 2.41766 201. RY*( 8) O 10 0.00005 1.83935 202. RY*( 9) O 10 0.00001 1.41561 203. RY*( 10) O 10 0.00002 1.29527 204. RY*( 11) O 10 0.00000 49.80630 205. RY*( 12) O 10 0.00000 5.45858 206. RY*( 13) O 10 0.00000 2.11695 207. RY*( 14) O 10 0.00000 7.06138 208. RY*( 15) O 10 0.00001 2.00099 209. RY*( 16) O 10 0.00000 6.86969 210. RY*( 17) O 10 0.00000 4.14850 211. RY*( 18) O 10 0.00000 6.65244 212. RY*( 19) O 10 0.00000 5.21738 213. RY*( 20) O 10 0.00000 7.14889 214. RY*( 21) O 10 0.00000 1.72540 215. RY*( 22) O 10 0.00000 7.05762 216. RY*( 1) H 11 0.00431 0.50056 217. RY*( 2) H 11 0.00027 2.10870 218. RY*( 3) H 11 0.00018 2.51173 219. RY*( 4) H 11 0.00005 2.85509 220. RY*( 5) H 11 0.00006 2.98249 221. RY*( 1) H 12 0.00263 0.52399 222. RY*( 2) H 12 0.00021 2.10035 223. RY*( 3) H 12 0.00016 2.45232 224. RY*( 4) H 12 0.00005 2.81433 225. RY*( 5) H 12 0.00005 3.01158 226. RY*( 1) H 13 0.00104 0.82219 227. RY*( 2) H 13 0.00014 2.16602 228. RY*( 3) H 13 0.00010 2.19871 229. RY*( 4) H 13 0.00008 2.26843 230. RY*( 5) H 13 0.00004 2.85409 231. RY*( 1) H 14 0.00188 0.66984 232. RY*( 2) H 14 0.00015 2.20221 233. RY*( 3) H 14 0.00010 2.07605 234. RY*( 4) H 14 0.00006 2.45801 235. RY*( 5) H 14 0.00007 2.84594 236. RY*( 1) H 15 0.00104 0.82219 237. RY*( 2) H 15 0.00014 2.16602 238. RY*( 3) H 15 0.00010 2.19871 239. RY*( 4) H 15 0.00008 2.26843 240. RY*( 5) H 15 0.00004 2.85409 241. BD*( 1) C 1 - C 2 0.01760 0.56943 242. BD*( 1) C 1 - H 13 0.00869 0.52180 243. BD*( 1) C 1 - H 14 0.02219 0.51405 244. BD*( 1) C 1 - H 15 0.00869 0.52180 245. BD*( 1) C 2 - C 3 0.02510 0.74246 246. BD*( 1) C 2 - C 7 0.02510 0.74246 247. BD*( 1) C 3 - C 4 0.01463 0.76069 248. BD*( 2) C 3 - C 4 0.35617 0.20226 256(r),254(v),27(v),98(g) 78(g),117(g) 249. BD*( 1) C 3 - H 12 0.01760 0.58306 250. BD*( 1) C 4 - C 5 0.05285 0.69212 251. BD*( 1) C 4 - H 11 0.01424 0.60597 252. BD*( 1) C 5 - C 6 0.05285 0.69212 253. BD*( 1) C 5 - O 10 0.01225 0.73677 254. BD*( 2) C 5 - O 10 0.52316 0.20149 248(v),256(v),195(g),120(g) 125(g),203(g),126(g) 255. BD*( 1) C 6 - C 7 0.01463 0.76069 256. BD*( 2) C 6 - C 7 0.35617 0.20226 248(r),254(v),27(v),142(g) 166(g),161(g) 257. BD*( 1) C 6 - H 9 0.01424 0.60597 258. BD*( 1) C 7 - H 8 0.01760 0.58306 ------------------------------- Total Lewis 56.31874 ( 97.1013%) Valence non-Lewis 1.55375 ( 2.6789%) Rydberg non-Lewis 0.12752 ( 0.2199%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H7O1(1-)\ESSELMAN\16-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H7O( -1) para-cresolate Cs\\-1,1\C\C,1,1.509294253\C,2,1.401882509,1,121.86 21316\C,3,1.385881116,2,122.5138711,1,177.5350911,0\C,4,1.442160593,3, 122.6477218,2,-0.11272721,0\C,5,1.442160593,4,113.4409052,3,0.37076293 ,0\C,6,1.385881116,5,122.6477218,4,-0.37076293,0\H,7,1.090464727,6,118 .7554576,5,179.8835914,0\H,6,1.086625337,5,117.0638511,4,179.1940138,0 \O,5,1.27016543,4,123.2786393,3,179.8944768,0\H,4,1.086625337,3,120.28 69917,2,179.4384459,0\H,3,1.090464727,2,118.730285,7,179.5991503,0\H,1 ,1.095861944,2,111.50285,3,151.0831778,0\H,1,1.100754532,2,113.1149513 ,3,-88.78903762,0\H,1,1.095861944,2,111.50285,3,31.33874695,0\\Version =ES64L-G16RevC.01\State=1-A'\HF=-346.3272427\RMSD=6.722e-09\Dipole=-0. 001808,-0.0855304,-2.630255\Quadrupole=7.361143,6.141861,-13.503004,-0 .0257852,-0.0127654,-0.6038944\PG=CS [SG(C3H1O1),X(C4H6)]\\@ The archive entry for this job was punched. IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 4 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:30:18 2026.