Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385079/Gau-38950.inp" -scrdir="/scratch/webmo-1704971/385079/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 38951. 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 15-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; ----------------------------- C8H8O2 4'-methoxybenzaldehyde ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.42414 B2 1.35551 B3 1.40139 B4 1.38534 B5 1.39673 B6 1.40041 B7 1.38087 B8 1.0825 B9 1.08508 B10 1.47085 B11 1.21233 B12 1.1109 B13 1.08322 B14 1.08075 B15 1.08742 B16 1.09333 B17 1.09333 A1 118.89755 A2 124.31736 A3 119.54125 A4 120.9224 A5 118.91229 A6 120.87786 A7 121.61127 A8 119.45533 A9 121.07869 A10 125.24506 A11 114.51076 A12 120.48183 A13 120.87039 A14 105.7171 A15 111.21753 A16 111.21753 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 180. D14 -61.30307 D15 61.30307 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.424142 3 6 0 1.186729 0.000000 2.079185 4 6 0 2.437753 0.000000 1.447656 5 6 0 3.590642 0.000000 2.215772 6 6 0 3.523600 0.000000 3.610891 7 6 0 2.266646 0.000000 4.228328 8 6 0 1.108042 0.000000 3.477039 9 1 0 0.130404 0.000000 3.941833 10 1 0 2.204293 0.000000 5.311611 11 6 0 4.745426 0.000000 4.429758 12 8 0 5.877797 0.000000 3.996781 13 1 0 4.565534 0.000000 5.525994 14 1 0 4.565519 0.000000 1.743563 15 1 0 2.514748 0.000000 0.369649 16 1 0 -1.046761 0.000000 -0.294568 17 1 0 0.489402 0.894024 -0.395685 18 1 0 0.489402 -0.894024 -0.395685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424142 0.000000 3 C 2.394021 1.355510 0.000000 4 C 2.835198 2.437867 1.401389 0.000000 5 C 4.219284 3.676872 2.407791 1.385336 0.000000 6 C 5.045224 4.147002 2.794117 2.420465 1.396730 7 C 4.797545 3.605710 2.405210 2.785931 2.409014 8 C 3.649323 2.332840 1.400067 2.426217 2.784619 9 H 3.943990 2.521066 2.141327 3.397762 3.866852 10 H 5.750836 4.468929 3.388807 3.871002 3.392077 11 C 6.491673 5.617188 4.264917 3.770714 2.497050 12 O 7.107936 6.416149 5.067869 4.281582 2.898805 13 H 7.168034 6.137531 4.826677 4.600032 3.450795 14 H 4.887124 4.576680 3.395419 2.148243 1.083220 15 H 2.541771 2.726887 2.164752 1.080753 2.136754 16 H 1.087418 2.012380 3.259322 3.895791 5.273264 17 H 1.093325 2.085800 2.722228 2.827235 4.151708 18 H 1.093325 2.085800 2.722228 2.827235 4.151708 6 7 8 9 10 6 C 0.000000 7 C 1.400414 0.000000 8 C 2.419264 1.380869 0.000000 9 H 3.409296 2.155368 1.082502 0.000000 10 H 2.152444 1.085076 2.137153 2.485419 0.000000 11 C 1.470851 2.486951 3.760085 4.640744 2.689800 12 O 2.385615 3.618567 4.797989 5.747656 3.901719 13 H 2.180194 2.639853 4.019014 4.709559 2.370953 14 H 2.138343 3.385096 3.867699 4.950015 4.278593 15 H 3.394618 3.866647 3.410967 4.294834 4.951704 16 H 6.011722 5.606715 4.343753 4.396910 6.480632 17 H 5.104732 5.033823 4.022435 4.443222 6.026057 18 H 5.104732 5.033823 4.022435 4.443222 6.026057 11 12 13 14 15 11 C 0.000000 12 O 1.212325 0.000000 13 H 1.110898 2.015075 0.000000 14 H 2.692213 2.607502 3.782431 0.000000 15 H 4.632538 4.946331 5.549200 2.468462 0.000000 16 H 7.474536 8.146483 8.085592 5.970902 3.622917 17 H 6.495993 7.009126 7.244337 4.689392 2.342444 18 H 6.495993 7.009126 7.244337 4.689392 2.342444 16 17 18 16 H 0.000000 17 H 1.780252 0.000000 18 H 1.780252 1.788048 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462082 2.570976 0.000000 2 8 0 -2.437800 1.147041 0.000000 3 6 0 -1.240075 0.512327 0.000000 4 6 0 0.000000 1.165095 0.000000 5 6 0 1.165818 0.416748 0.000000 6 6 0 1.122572 -0.979312 0.000000 7 6 0 -0.123671 -1.618090 0.000000 8 6 0 -1.294917 -0.886665 0.000000 9 1 0 -2.264488 -1.368061 0.000000 10 1 0 -0.167545 -2.702279 0.000000 11 6 0 2.358183 -1.777227 0.000000 12 8 0 3.483007 -1.325006 0.000000 13 1 0 2.197008 -2.876371 0.000000 14 1 0 2.132502 0.905510 0.000000 15 1 0 0.058603 2.244258 0.000000 16 1 0 -3.513713 2.847654 0.000000 17 1 0 -1.979498 2.974948 0.894024 18 1 0 -1.979498 2.974948 -0.894024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1957578 0.7159862 0.6140111 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 0.8588500000D+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 **** 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 481.7379467891 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 318 RedAO= T EigKep= 1.88D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 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") (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.240415843 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0040 ********************************************************************** 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') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17827 -19.11561 -10.25915 -10.25641 -10.24155 Alpha occ. eigenvalues -- -10.19775 -10.19475 -10.19189 -10.18779 -10.18684 Alpha occ. eigenvalues -- -1.09304 -1.04507 -0.87866 -0.78748 -0.77435 Alpha occ. eigenvalues -- -0.72651 -0.65191 -0.62888 -0.58364 -0.55555 Alpha occ. eigenvalues -- -0.51888 -0.49213 -0.49072 -0.46832 -0.44989 Alpha occ. eigenvalues -- -0.44590 -0.42844 -0.41542 -0.40598 -0.38996 Alpha occ. eigenvalues -- -0.38266 -0.34989 -0.33969 -0.27919 -0.26084 Alpha occ. eigenvalues -- -0.24679 Alpha virt. eigenvalues -- -0.06758 -0.03128 -0.00638 0.00824 0.01704 Alpha virt. eigenvalues -- 0.02086 0.02508 0.03347 0.03929 0.04651 Alpha virt. eigenvalues -- 0.05755 0.06274 0.06396 0.08037 0.08193 Alpha virt. eigenvalues -- 0.09276 0.09400 0.10651 0.11723 0.12433 Alpha virt. eigenvalues -- 0.13181 0.13475 0.13691 0.14111 0.14501 Alpha virt. eigenvalues -- 0.15010 0.16035 0.16481 0.17344 0.17428 Alpha virt. eigenvalues -- 0.18361 0.18938 0.19860 0.20195 0.20582 Alpha virt. eigenvalues -- 0.20759 0.21657 0.21826 0.22236 0.23292 Alpha virt. eigenvalues -- 0.24294 0.24876 0.26445 0.26493 0.27172 Alpha virt. eigenvalues -- 0.27623 0.28091 0.28381 0.29514 0.30608 Alpha virt. eigenvalues -- 0.31897 0.32214 0.33260 0.33681 0.34687 Alpha virt. eigenvalues -- 0.35406 0.37733 0.39893 0.40952 0.40987 Alpha virt. eigenvalues -- 0.45693 0.46459 0.47734 0.48306 0.49723 Alpha virt. eigenvalues -- 0.50572 0.50947 0.50983 0.51505 0.52675 Alpha virt. eigenvalues -- 0.53431 0.55273 0.56233 0.56893 0.58140 Alpha virt. eigenvalues -- 0.58460 0.59326 0.59636 0.61401 0.63012 Alpha virt. eigenvalues -- 0.63410 0.64880 0.65110 0.66937 0.67917 Alpha virt. eigenvalues -- 0.68461 0.69023 0.69862 0.71461 0.72812 Alpha virt. eigenvalues -- 0.74174 0.74698 0.75518 0.76430 0.78096 Alpha virt. eigenvalues -- 0.80332 0.80942 0.81167 0.81934 0.82818 Alpha virt. eigenvalues -- 0.84448 0.85525 0.86702 0.87509 0.89547 Alpha virt. eigenvalues -- 0.90882 0.93457 0.95661 0.96678 0.99652 Alpha virt. eigenvalues -- 1.01006 1.01736 1.04817 1.06940 1.07638 Alpha virt. eigenvalues -- 1.08956 1.11983 1.12734 1.13960 1.15376 Alpha virt. eigenvalues -- 1.16104 1.18146 1.20259 1.20490 1.21761 Alpha virt. eigenvalues -- 1.23158 1.24646 1.27377 1.31003 1.32592 Alpha virt. eigenvalues -- 1.32670 1.33290 1.34082 1.36754 1.38561 Alpha virt. eigenvalues -- 1.40929 1.41988 1.45102 1.45961 1.49352 Alpha virt. eigenvalues -- 1.51315 1.55239 1.56076 1.57949 1.61318 Alpha virt. eigenvalues -- 1.64523 1.64701 1.65999 1.70474 1.72107 Alpha virt. eigenvalues -- 1.74554 1.76663 1.78362 1.78932 1.81666 Alpha virt. eigenvalues -- 1.84518 1.85522 1.89887 1.90585 1.93806 Alpha virt. eigenvalues -- 1.96231 1.99177 2.07663 2.09376 2.14633 Alpha virt. eigenvalues -- 2.15995 2.18201 2.20342 2.22654 2.27057 Alpha virt. eigenvalues -- 2.30816 2.33604 2.35944 2.37616 2.39405 Alpha virt. eigenvalues -- 2.47304 2.49643 2.54916 2.59290 2.60987 Alpha virt. eigenvalues -- 2.62516 2.63567 2.64962 2.69770 2.72872 Alpha virt. eigenvalues -- 2.73690 2.74285 2.75583 2.78284 2.80241 Alpha virt. eigenvalues -- 2.83179 2.86480 2.87073 2.88759 2.90999 Alpha virt. eigenvalues -- 2.95933 3.02434 3.06377 3.06490 3.09513 Alpha virt. eigenvalues -- 3.09983 3.10213 3.12461 3.15682 3.16502 Alpha virt. eigenvalues -- 3.21902 3.24541 3.25491 3.29062 3.31210 Alpha virt. eigenvalues -- 3.31981 3.32772 3.32779 3.35384 3.37566 Alpha virt. eigenvalues -- 3.38403 3.39442 3.41775 3.45831 3.46769 Alpha virt. eigenvalues -- 3.47034 3.50234 3.54607 3.54895 3.57075 Alpha virt. eigenvalues -- 3.58762 3.59388 3.60133 3.60751 3.62534 Alpha virt. eigenvalues -- 3.65640 3.68057 3.73095 3.74019 3.76294 Alpha virt. eigenvalues -- 3.79171 3.82131 3.85869 3.91039 3.93385 Alpha virt. eigenvalues -- 3.94378 3.96504 3.98674 4.02751 4.06053 Alpha virt. eigenvalues -- 4.10659 4.12765 4.15477 4.18358 4.25500 Alpha virt. eigenvalues -- 4.45664 4.54145 4.67333 4.79984 4.89981 Alpha virt. eigenvalues -- 5.01685 5.04565 5.23569 5.27243 5.48623 Alpha virt. eigenvalues -- 5.89168 6.05120 6.79823 6.86746 6.96362 Alpha virt. eigenvalues -- 7.01561 7.02331 7.06212 7.22345 7.25548 Alpha virt. eigenvalues -- 7.43307 7.50108 23.71343 23.95825 23.97973 Alpha virt. eigenvalues -- 24.02939 24.06800 24.12383 24.16817 24.17849 Alpha virt. eigenvalues -- 50.00088 50.03146 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17827 -19.11561 -10.25915 -10.25641 -10.24155 1 1 C 1S 0.00002 0.00000 -0.00023 -0.00001 0.56305 2 2S -0.00010 -0.00001 -0.00013 -0.00000 0.46305 3 2PX -0.00003 -0.00000 0.00011 -0.00000 0.00003 4 2PY 0.00008 0.00001 0.00005 0.00000 -0.00092 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00018 0.00003 -0.00073 -0.00005 0.02046 7 3PX 0.00018 0.00003 -0.00075 0.00002 0.00017 8 3PY -0.00126 -0.00006 0.00016 0.00001 0.00053 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00988 0.00065 0.00146 0.00035 -0.01403 11 4PX 0.00146 -0.00040 0.00018 0.00021 -0.00112 12 4PY -0.00483 -0.00018 -0.00151 -0.00030 0.00432 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00183 -0.00085 0.01933 0.00038 -0.00897 15 5PX 0.00043 -0.00032 0.00351 0.00035 -0.00140 16 5PY 0.00094 -0.00005 -0.00495 0.00001 0.00199 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00003 0.00001 0.00008 0.00001 -0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00005 -0.00000 0.00006 0.00001 0.00001 22 6D-2 0.00004 -0.00002 0.00010 0.00000 -0.00004 23 7D 0 -0.00029 -0.00002 -0.00107 0.00001 0.00093 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00105 -0.00003 0.00027 -0.00006 0.00094 27 7D-2 -0.00040 0.00012 -0.00066 -0.00000 0.00069 28 2 O 1S 0.55134 -0.00001 -0.00004 -0.00000 -0.00003 29 2S 0.46957 -0.00001 -0.00014 -0.00000 -0.00009 30 2PX 0.00111 0.00000 0.00019 0.00001 -0.00003 31 2PY 0.00071 -0.00000 -0.00009 -0.00000 0.00011 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01565 0.00004 0.00143 0.00003 0.00085 34 3PX 0.00022 -0.00000 0.00016 -0.00007 0.00006 35 3PY -0.00033 0.00003 -0.00015 0.00002 0.00042 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.02299 -0.00042 -0.00313 -0.00167 0.00018 38 4PX -0.00608 -0.00011 -0.00184 -0.00062 -0.00000 39 4PY -0.00129 -0.00044 0.00090 0.00011 -0.00255 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01158 -0.00082 0.00733 -0.00054 0.01001 42 5PX -0.00265 -0.00002 0.00564 0.00034 0.00071 43 5PY -0.00213 -0.00117 -0.00291 -0.00058 0.00849 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00029 -0.00000 -0.00015 0.00001 -0.00015 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00004 0.00001 0.00017 0.00001 -0.00029 49 6D-2 -0.00012 0.00000 -0.00024 -0.00000 0.00003 50 7D 0 0.00101 0.00000 0.00075 -0.00004 0.00064 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00011 -0.00004 -0.00075 -0.00007 0.00119 54 7D-2 0.00028 -0.00002 0.00116 0.00003 -0.00012 55 3 C 1S 0.00003 0.00000 0.56299 0.00000 0.00021 56 2S -0.00012 -0.00000 0.46304 0.00000 0.00025 57 2PX -0.00004 -0.00003 -0.00095 -0.00003 0.00000 58 2PY 0.00004 -0.00001 0.00055 0.00002 0.00005 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00031 0.00013 0.02306 -0.00001 -0.00100 61 3PX -0.00111 0.00017 0.00125 0.00020 0.00032 62 3PY 0.00050 0.00008 -0.00064 -0.00012 -0.00035 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.01116 -0.00244 -0.00824 -0.00580 0.00116 65 4PX -0.01712 0.00009 -0.00039 -0.00290 0.00536 66 4PY 0.00570 0.00341 0.00113 0.00195 0.00610 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.03186 0.00840 0.00918 -0.01821 -0.00888 69 5PX -0.00472 0.00438 -0.01244 -0.00840 -0.00887 70 5PY 0.01693 0.00475 -0.06019 0.00050 -0.01327 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00004 -0.00001 -0.00111 -0.00005 0.00013 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00014 -0.00002 0.00009 -0.00002 0.00007 76 6D-2 -0.00011 0.00000 -0.00018 0.00002 0.00012 77 7D 0 -0.00128 0.00013 0.00044 0.00044 -0.00076 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00174 0.00008 -0.00048 0.00089 -0.00027 81 7D-2 0.00016 -0.00026 0.00231 -0.00175 -0.00010 82 4 C 1S -0.00000 0.00000 0.00221 -0.00001 -0.00003 83 2S 0.00002 -0.00001 0.00187 0.00000 -0.00000 84 2PX 0.00001 0.00004 -0.00066 -0.00001 -0.00007 85 2PY 0.00002 0.00001 -0.00028 -0.00015 0.00005 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00007 0.00020 0.00076 0.00018 0.00024 88 3PX -0.00003 -0.00026 0.00252 0.00005 0.00030 89 3PY -0.00007 -0.00004 0.00096 0.00075 -0.00025 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.01106 -0.00025 0.00152 0.00395 -0.01195 92 4PX 0.00240 0.00128 0.00602 0.00025 0.00176 93 4PY 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0.04767 42 5PX -0.02507 43 5PY -0.02629 44 5PZ -0.00694 45 6D 0 0.00037 46 6D+1 0.00026 47 6D-1 0.00019 48 6D+2 0.00101 49 6D-2 0.00060 50 7D 0 0.00421 51 7D+1 0.00606 52 7D-1 0.00574 53 7D+2 0.01399 54 7D-2 0.00897 55 3 C 1S 1.10346 56 2S 0.88493 57 2PX 0.21358 58 2PY 0.24361 59 2PZ 0.17401 60 3S 0.78614 61 3PX 0.47622 62 3PY 0.53338 63 3PZ 0.42914 64 4S 0.24759 65 4PX -0.09509 66 4PY 0.01107 67 4PZ 0.28107 68 5S 0.08206 69 5PX 0.15572 70 5PY 0.00767 71 5PZ 0.02165 72 6D 0 0.00243 73 6D+1 0.00432 74 6D-1 0.00259 75 6D+2 0.00893 76 6D-2 0.00897 77 7D 0 0.00410 78 7D+1 0.04364 79 7D-1 0.03049 80 7D+2 0.05501 81 7D-2 0.05558 82 4 C 1S 1.10320 83 2S 0.88509 84 2PX 0.23927 85 2PY 0.23645 86 2PZ 0.18460 87 3S 0.76773 88 3PX 0.52217 89 3PY 0.50848 90 3PZ 0.44558 91 4S 0.41528 92 4PX 0.18212 93 4PY 0.22969 94 4PZ 0.37625 95 5S -0.44687 96 5PX 0.03461 97 5PY -0.00152 98 5PZ 0.02425 99 6D 0 0.00171 100 6D+1 0.00159 101 6D-1 0.00074 102 6D+2 0.00524 103 6D-2 0.00536 104 7D 0 0.00379 105 7D+1 0.02276 106 7D-1 0.00499 107 7D+2 0.02656 108 7D-2 0.01268 109 5 C 1S 1.10332 110 2S 0.88494 111 2PX 0.24292 112 2PY 0.24413 113 2PZ 0.16310 114 3S 0.78559 115 3PX 0.52510 116 3PY 0.53406 117 3PZ 0.40182 118 4S 0.39467 119 4PX 0.17794 120 4PY 0.20412 121 4PZ 0.32305 122 5S 0.23939 123 5PX 0.09142 124 5PY 0.06694 125 5PZ 0.03150 126 6D 0 0.00168 127 6D+1 0.00113 128 6D-1 0.00179 129 6D+2 0.00557 130 6D-2 0.00528 131 7D 0 0.00412 132 7D+1 0.01121 133 7D-1 0.02464 134 7D+2 0.02050 135 7D-2 0.02483 136 6 C 1S 1.10323 137 2S 0.88507 138 2PX 0.23432 139 2PY 0.23910 140 2PZ 0.18339 141 3S 0.77488 142 3PX 0.53194 143 3PY 0.53047 144 3PZ 0.45477 145 4S 0.30418 146 4PX 0.15742 147 4PY 0.11171 148 4PZ 0.32119 149 5S -0.55734 150 5PX 0.04024 151 5PY -0.09716 152 5PZ -0.03010 153 6D 0 0.00176 154 6D+1 0.00123 155 6D-1 0.00146 156 6D+2 0.00614 157 6D-2 0.00612 158 7D 0 0.00559 159 7D+1 0.01919 160 7D-1 0.02397 161 7D+2 0.01934 162 7D-2 0.03336 163 7 C 1S 1.10331 164 2S 0.88497 165 2PX 0.24647 166 2PY 0.23828 167 2PZ 0.16595 168 3S 0.78294 169 3PX 0.53930 170 3PY 0.51338 171 3PZ 0.40676 172 4S 0.38949 173 4PX 0.16350 174 4PY 0.23118 175 4PZ 0.34208 176 5S 0.24424 177 5PX 0.09603 178 5PY 0.03834 179 5PZ 0.03328 180 6D 0 0.00168 181 6D+1 0.00226 182 6D-1 0.00070 183 6D+2 0.00544 184 6D-2 0.00542 185 7D 0 0.00399 186 7D+1 0.03288 187 7D-1 0.00477 188 7D+2 0.03105 189 7D-2 0.01226 190 8 C 1S 1.10320 191 2S 0.88513 192 2PX 0.24108 193 2PY 0.23632 194 2PZ 0.18263 195 3S 0.77224 196 3PX 0.51892 197 3PY 0.51447 198 3PZ 0.44308 199 4S 0.40271 200 4PX 0.21418 201 4PY 0.20209 202 4PZ 0.35875 203 5S -0.00200 204 5PX -0.07585 205 5PY 0.02123 206 5PZ 0.01920 207 6D 0 0.00173 208 6D+1 0.00104 209 6D-1 0.00136 210 6D+2 0.00603 211 6D-2 0.00464 212 7D 0 0.00280 213 7D+1 0.00883 214 7D-1 0.02021 215 7D+2 0.01823 216 7D-2 0.00982 217 9 H 1S 0.27866 218 2S 0.52003 219 3S 0.07738 220 4PX 0.01549 221 4PY 0.00599 222 4PZ 0.00645 223 10 H 1S 0.27965 224 2S 0.52169 225 3S 0.07702 226 4PX 0.00358 227 4PY 0.01814 228 4PZ 0.00592 229 11 C 1S 1.10365 230 2S 0.88463 231 2PX 0.24682 232 2PY 0.23604 233 2PZ 0.14359 234 3S 0.79684 235 3PX 0.49081 236 3PY 0.50925 237 3PZ 0.34563 238 4S 0.28773 239 4PX 0.04892 240 4PY 0.16398 241 4PZ 0.24358 242 5S 0.16265 243 5PX 0.00904 244 5PY -0.01338 245 5PZ 0.03100 246 6D 0 0.00263 247 6D+1 0.00551 248 6D-1 0.00086 249 6D+2 0.01255 250 6D-2 0.01217 251 7D 0 0.00199 252 7D+1 0.04033 253 7D-1 0.00424 254 7D+2 0.06972 255 7D-2 0.04581 256 12 O 1S 1.08396 257 2S 0.90902 258 2PX 0.32237 259 2PY 0.37926 260 2PZ 0.26644 261 3S 1.01791 262 3PX 0.67199 263 3PY 0.76250 264 3PZ 0.56821 265 4S 0.90639 266 4PX 0.38498 267 4PY 0.55065 268 4PZ 0.47534 269 5S 0.04757 270 5PX -0.00640 271 5PY 0.02748 272 5PZ 0.01346 273 6D 0 0.00049 274 6D+1 0.00063 275 6D-1 0.00010 276 6D+2 0.00109 277 6D-2 0.00104 278 7D 0 0.00181 279 7D+1 0.01151 280 7D-1 0.00172 281 7D+2 0.00705 282 7D-2 0.00638 283 13 H 1S 0.27833 284 2S 0.51708 285 3S 0.10383 286 4PX 0.00300 287 4PY 0.01761 288 4PZ 0.00326 289 14 H 1S 0.27819 290 2S 0.50902 291 3S 0.06370 292 4PX 0.01611 293 4PY 0.00625 294 4PZ 0.00559 295 15 H 1S 0.28059 296 2S 0.52277 297 3S 0.07634 298 4PX 0.00373 299 4PY 0.01794 300 4PZ 0.00691 301 16 H 1S 0.28225 302 2S 0.48865 303 3S 0.06407 304 4PX 0.01522 305 4PY 0.00277 306 4PZ 0.00516 307 17 H 1S 0.28098 308 2S 0.49094 309 3S 0.06637 310 4PX 0.00674 311 4PY 0.00456 312 4PZ 0.01199 313 18 H 1S 0.28098 314 2S 0.49094 315 3S 0.06637 316 4PX 0.00674 317 4PY 0.00456 318 4PZ 0.01199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865395 0.208861 -0.051907 -0.133583 -0.090028 -0.018411 2 O 0.208861 8.406372 0.491539 0.131399 0.035636 -0.047900 3 C -0.051907 0.491539 6.411148 0.044517 -0.145379 -0.871518 4 C -0.133583 0.131399 0.044517 9.236635 -3.102471 -0.055999 5 C -0.090028 0.035636 -0.145379 -3.102471 10.529052 0.608379 6 C -0.018411 -0.047900 -0.871518 -0.055999 0.608379 6.353709 7 C 0.048845 0.039080 0.510694 0.072122 -0.960243 -0.507505 8 C 0.089530 -0.707371 -0.324564 -1.015248 -0.540808 0.220379 9 H -0.000542 0.006415 -0.045298 0.048960 -0.026399 0.008544 10 H 0.000070 -0.000590 0.021812 0.000260 -0.004269 -0.092462 11 C -0.003715 -0.005000 -0.076466 -0.014583 0.219571 -0.184703 12 O 0.000269 -0.000023 -0.008132 0.131893 -0.289613 0.061088 13 H 0.000077 -0.000013 0.011995 0.011763 -0.094535 -0.224823 14 H 0.001067 -0.000269 0.007750 -0.057698 0.368859 0.007319 15 H -0.002123 -0.008073 -0.142650 0.468710 -0.028475 0.049451 16 H 0.406440 -0.051885 0.023347 -0.011485 -0.004478 0.000225 17 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 18 H 0.412641 -0.030558 -0.042300 0.018313 0.019991 -0.000150 7 8 9 10 11 12 1 C 0.048845 0.089530 -0.000542 0.000070 -0.003715 0.000269 2 O 0.039080 -0.707371 0.006415 -0.000590 -0.005000 -0.000023 3 C 0.510694 -0.324564 -0.045298 0.021812 -0.076466 -0.008132 4 C 0.072122 -1.015248 0.048960 0.000260 -0.014583 0.131893 5 C -0.960243 -0.540808 -0.026399 -0.004269 0.219571 -0.289613 6 C -0.507505 0.220379 0.008544 -0.092462 -0.184703 0.061088 7 C 7.694869 -0.711473 -0.085177 0.405263 -0.216965 0.028463 8 C -0.711473 8.511038 0.440657 -0.001492 0.080451 0.021004 9 H -0.085177 0.440657 0.560994 -0.006207 0.002156 -0.000018 10 H 0.405263 -0.001492 -0.006207 0.575435 -0.000753 0.000336 11 C -0.216965 0.080451 0.002156 -0.000753 5.322909 0.380469 12 O 0.028463 0.021004 -0.000018 0.000336 0.380469 8.148448 13 H 0.155263 0.059065 0.000044 0.008896 0.404560 -0.068844 14 H 0.060864 -0.023931 0.000097 -0.000399 -0.025536 0.007476 15 H -0.010855 0.009642 -0.000355 0.000106 0.004275 0.000137 16 H 0.000215 0.007799 -0.000058 -0.000000 0.000020 0.000000 17 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 18 H -0.001757 -0.001301 0.000101 -0.000001 -0.000053 0.000001 13 14 15 16 17 18 1 C 0.000077 0.001067 -0.002123 0.406440 0.412641 0.412641 2 O -0.000013 -0.000269 -0.008073 -0.051885 -0.030558 -0.030558 3 C 0.011995 0.007750 -0.142650 0.023347 -0.042300 -0.042300 4 C 0.011763 -0.057698 0.468710 -0.011485 0.018313 0.018313 5 C -0.094535 0.368859 -0.028475 -0.004478 0.019991 0.019991 6 C -0.224823 0.007319 0.049451 0.000225 -0.000150 -0.000150 7 C 0.155263 0.060864 -0.010855 0.000215 -0.001757 -0.001757 8 C 0.059065 -0.023931 0.009642 0.007799 -0.001301 -0.001301 9 H 0.000044 0.000097 -0.000355 -0.000058 0.000101 0.000101 10 H 0.008896 -0.000399 0.000106 -0.000000 -0.000001 -0.000001 11 C 0.404560 -0.025536 0.004275 0.000020 -0.000053 -0.000053 12 O -0.068844 0.007476 0.000137 0.000000 0.000001 0.000001 13 H 0.659234 0.000390 0.000035 0.000000 0.000000 0.000000 14 H 0.000390 0.538579 -0.005779 -0.000001 0.000039 0.000039 15 H 0.000035 -0.005779 0.576556 0.000285 -0.001302 -0.001302 16 H 0.000000 -0.000001 0.000285 0.541667 -0.026992 -0.026992 17 H 0.000000 0.000039 -0.001302 -0.026992 0.563447 -0.048558 18 H 0.000000 0.000039 -0.001302 -0.026992 -0.048558 0.563447 Mulliken charges: 1 1 C -0.145528 2 O -0.437060 3 C 0.227712 4 C 0.208183 5 C -0.514782 6 C 0.694528 7 C -0.519944 8 C -0.112076 9 H 0.095985 10 H 0.093999 11 C 0.113417 12 O -0.412956 13 H 0.076894 14 H 0.121136 15 H 0.091719 16 H 0.141893 17 H 0.138440 18 H 0.138440 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273247 2 O -0.437060 3 C 0.227712 4 C 0.299902 5 C -0.393647 6 C 0.694528 7 C -0.425945 8 C -0.016091 11 C 0.190311 12 O -0.412956 Electronic spatial extent (au): = 1758.5316 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8626 Y= 1.8844 Z= -0.0000 Tot= 4.2977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4151 YY= -46.6234 ZZ= -60.8896 XY= 0.3020 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4391 YY= 13.3527 ZZ= -0.9136 XY= 0.3020 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.4596 YYY= 11.6100 ZZZ= -0.0000 XYY= -17.5529 XXY= 31.0144 XXZ= 0.0000 XZZ= 0.6011 YZZ= 2.5991 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1604.0070 YYYY= -779.7355 ZZZZ= -73.6314 XXXY= 391.2354 XXXZ= -0.0000 YYYX= 282.6644 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -337.2687 XXZZ= -240.3696 YYZZ= -159.6280 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 107.5472 N-N= 4.817379467891D+02 E-N=-2.037154902099D+03 KE= 4.584167857417D+02 Symmetry A' KE= 4.415172995089D+02 Symmetry A" KE= 1.689948623279D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178274 29.126919 2 O -19.115614 29.127908 3 O -10.259153 15.955864 4 O -10.256410 15.955222 5 O -10.241548 15.957714 6 O -10.197753 15.951580 7 O -10.194754 15.951049 8 O -10.191886 15.951690 9 O -10.187794 15.951249 10 O -10.186844 15.951402 11 O -1.093036 2.557569 12 O -1.045070 2.707004 13 O -0.878664 1.558954 14 O -0.787476 1.724261 15 O -0.774351 1.612988 16 O -0.726512 1.671186 17 O -0.651914 1.620708 18 O -0.628883 1.597931 19 O -0.583641 1.475132 20 O -0.555554 1.570456 21 O -0.518881 1.464163 22 O -0.492126 1.293637 23 O -0.490716 1.582852 24 O -0.468319 1.257272 25 O -0.449890 1.973500 26 O -0.445897 1.325265 27 O -0.428444 1.592010 28 O -0.415423 1.210492 29 O -0.405975 1.846519 30 O -0.389965 1.503992 31 O -0.382664 1.688262 32 O -0.349888 1.836888 33 O -0.339691 1.672481 34 O -0.279192 1.125325 35 O -0.260841 2.215133 36 O -0.246793 1.643816 37 V -0.067577 1.657140 38 V -0.031282 1.290106 39 V -0.006379 0.350712 40 V 0.008244 0.307085 41 V 0.017039 0.369495 42 V 0.020861 1.069688 43 V 0.025078 0.388496 44 V 0.033474 0.324790 45 V 0.039285 0.455718 46 V 0.046514 0.330846 47 V 0.057552 0.359877 48 V 0.062740 0.619648 49 V 0.063958 0.298851 50 V 0.080367 0.324730 51 V 0.081927 0.334916 52 V 0.092759 0.338859 53 V 0.094003 0.401672 54 V 0.106509 0.311520 55 V 0.117230 0.530566 56 V 0.124329 0.369508 57 V 0.131808 0.517005 58 V 0.134752 0.685587 59 V 0.136914 1.083240 60 V 0.141109 0.416674 61 V 0.145010 0.657109 62 V 0.150104 0.463082 63 V 0.160348 0.724131 64 V 0.164809 1.049759 65 V 0.173438 0.683424 66 V 0.174283 0.607398 67 V 0.183614 0.728281 68 V 0.189377 0.873025 69 V 0.198600 0.945661 70 V 0.201948 0.775086 71 V 0.205820 0.791732 72 V 0.207591 0.840754 73 V 0.216567 0.487295 74 V 0.218255 0.688523 75 V 0.222363 0.721204 76 V 0.232917 0.907226 77 V 0.242939 0.609429 78 V 0.248758 0.784834 79 V 0.264451 0.850010 80 V 0.264935 0.665403 81 V 0.271715 0.758647 82 V 0.276231 1.062050 83 V 0.280911 1.482726 84 V 0.283810 0.693414 85 V 0.295140 1.071403 86 V 0.306080 1.091682 87 V 0.318967 1.044294 88 V 0.322142 0.918504 89 V 0.332597 0.664772 90 V 0.336807 1.473837 91 V 0.346874 1.289562 92 V 0.354061 1.168009 93 V 0.377328 0.950011 94 V 0.398925 1.489604 95 V 0.409521 0.873860 96 V 0.409868 1.150877 97 V 0.456932 1.693773 98 V 0.464594 1.614511 99 V 0.477339 1.111022 100 V 0.483059 1.550390 101 V 0.497228 1.561770 102 V 0.505724 1.547549 103 V 0.509475 1.541994 104 V 0.509833 1.252752 105 V 0.515053 1.672544 106 V 0.526753 1.395008 107 V 0.534314 1.352504 108 V 0.552732 1.929815 109 V 0.562326 1.370845 110 V 0.568928 1.530182 111 V 0.581404 1.450022 112 V 0.584602 1.410595 113 V 0.593260 1.434089 114 V 0.596357 1.562973 115 V 0.614009 1.498295 116 V 0.630118 1.689250 117 V 0.634100 2.009205 118 V 0.648796 1.476845 119 V 0.651104 1.973462 120 V 0.669375 1.488893 121 V 0.679165 1.856087 122 V 0.684608 1.725273 123 V 0.690231 1.391953 124 V 0.698617 2.225083 125 V 0.714612 1.863311 126 V 0.728119 1.997892 127 V 0.741745 1.733978 128 V 0.746982 1.408513 129 V 0.755178 1.456342 130 V 0.764297 2.083119 131 V 0.780962 2.346850 132 V 0.803318 1.548264 133 V 0.809419 1.800188 134 V 0.811671 1.820217 135 V 0.819337 1.843290 136 V 0.828181 2.054770 137 V 0.844475 1.430974 138 V 0.855245 1.627561 139 V 0.867023 1.950159 140 V 0.875086 2.100281 141 V 0.895470 1.791939 142 V 0.908824 1.689173 143 V 0.934574 1.611006 144 V 0.956613 1.909021 145 V 0.966777 1.734421 146 V 0.996524 1.742816 147 V 1.010060 1.609708 148 V 1.017357 2.129770 149 V 1.048174 1.795098 150 V 1.069398 1.913445 151 V 1.076380 1.797853 152 V 1.089557 1.991446 153 V 1.119833 2.185131 154 V 1.127344 2.013103 155 V 1.139599 2.120671 156 V 1.153756 2.206517 157 V 1.161044 2.138505 158 V 1.181456 2.293016 159 V 1.202591 2.349989 160 V 1.204899 1.976577 161 V 1.217610 1.934377 162 V 1.231576 2.250499 163 V 1.246455 1.987684 164 V 1.273771 2.743182 165 V 1.310032 2.673606 166 V 1.325924 2.446565 167 V 1.326700 2.160545 168 V 1.332904 2.473412 169 V 1.340824 2.548285 170 V 1.367539 2.408586 171 V 1.385614 2.432503 172 V 1.409286 2.577089 173 V 1.419884 2.095410 174 V 1.451024 2.669030 175 V 1.459608 2.807667 176 V 1.493520 2.193878 177 V 1.513148 2.671931 178 V 1.552394 3.011031 179 V 1.560756 2.360222 180 V 1.579487 2.788269 181 V 1.613182 3.148323 182 V 1.645225 3.119766 183 V 1.647008 2.362991 184 V 1.659990 2.871806 185 V 1.704742 2.483030 186 V 1.721067 3.184162 187 V 1.745538 3.371565 188 V 1.766628 2.611157 189 V 1.783620 2.959370 190 V 1.789324 3.196890 191 V 1.816662 3.153743 192 V 1.845182 3.025197 193 V 1.855221 2.751182 194 V 1.898871 2.736075 195 V 1.905847 3.024007 196 V 1.938060 3.066218 197 V 1.962313 2.778124 198 V 1.991772 2.972964 199 V 2.076633 2.963230 200 V 2.093763 3.275326 201 V 2.146325 3.928127 202 V 2.159952 3.537563 203 V 2.182008 3.796291 204 V 2.203418 3.148156 205 V 2.226536 3.999354 206 V 2.270571 4.071797 207 V 2.308159 4.112954 208 V 2.336036 4.368957 209 V 2.359438 4.180426 210 V 2.376156 3.140743 211 V 2.394054 4.085704 212 V 2.473038 3.836621 213 V 2.496435 3.751199 214 V 2.549158 3.805412 215 V 2.592903 3.901473 216 V 2.609867 5.099514 217 V 2.625156 3.942231 218 V 2.635667 5.204130 219 V 2.649620 3.915262 220 V 2.697703 4.426952 221 V 2.728716 6.146773 222 V 2.736898 4.172152 223 V 2.742848 4.119081 224 V 2.755833 4.198755 225 V 2.782835 4.385258 226 V 2.802408 4.392469 227 V 2.831794 6.232333 228 V 2.864800 6.189079 229 V 2.870729 4.500879 230 V 2.887591 6.167129 231 V 2.909989 6.257128 232 V 2.959332 4.857376 233 V 3.024340 5.199677 234 V 3.063767 4.928369 235 V 3.064904 5.493354 236 V 3.095132 5.797837 237 V 3.099828 6.217194 238 V 3.102129 5.321469 239 V 3.124607 5.161041 240 V 3.156825 5.551186 241 V 3.165019 5.558121 242 V 3.219022 5.565925 243 V 3.245414 5.037293 244 V 3.254910 5.507518 245 V 3.290619 4.964351 246 V 3.312097 4.985818 247 V 3.319815 5.663153 248 V 3.327715 5.557692 249 V 3.327790 5.044107 250 V 3.353842 5.088897 251 V 3.375655 5.108122 252 V 3.384028 6.093035 253 V 3.394424 6.003431 254 V 3.417751 6.121593 255 V 3.458313 6.030246 256 V 3.467693 5.208475 257 V 3.470344 6.317462 258 V 3.502336 6.251710 259 V 3.546072 5.840982 260 V 3.548949 6.035260 261 V 3.570754 5.315570 262 V 3.587621 6.387684 263 V 3.593880 5.329667 264 V 3.601325 6.270518 265 V 3.607515 5.349562 266 V 3.625344 5.388818 267 V 3.656404 6.102151 268 V 3.680567 5.366952 269 V 3.730948 6.491675 270 V 3.740188 6.216977 271 V 3.762938 5.542088 272 V 3.791709 6.220386 273 V 3.821308 6.186082 274 V 3.858688 6.193598 275 V 3.910386 5.991631 276 V 3.933855 6.553605 277 V 3.943785 6.328407 278 V 3.965039 6.647021 279 V 3.986740 6.347939 280 V 4.027511 6.381517 281 V 4.060532 6.295550 282 V 4.106590 6.256505 283 V 4.127653 6.104986 284 V 4.154772 6.206848 285 V 4.183583 6.327457 286 V 4.255003 6.387324 287 V 4.456645 7.234490 288 V 4.541449 6.887561 289 V 4.673331 7.273726 290 V 4.799844 7.694726 291 V 4.899806 8.327743 292 V 5.016848 11.807019 293 V 5.045648 11.787286 294 V 5.235694 10.498959 295 V 5.272428 9.851584 296 V 5.486231 11.514592 297 V 5.891676 12.105751 298 V 6.051201 12.246773 299 V 6.798232 10.193304 300 V 6.867465 10.265560 301 V 6.963623 10.403963 302 V 7.015609 10.451310 303 V 7.023306 10.452964 304 V 7.062121 10.510822 305 V 7.223451 10.649422 306 V 7.255484 10.646030 307 V 7.433074 10.916057 308 V 7.501076 11.003636 309 V 23.713434 60.295285 310 V 23.958245 60.335488 311 V 23.979727 60.380991 312 V 24.029388 60.377985 313 V 24.067995 60.398754 314 V 24.123827 60.464694 315 V 24.168167 60.461499 316 V 24.178486 60.490995 317 V 50.000884 123.689308 318 V 50.031457 123.679913 Total kinetic energy from orbitals= 4.584167857417D+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: C8H8O2 4'-methoxybenzaldehyde Storage needed: 304764 in NPA, 405801 in NBO (********** available) GSVD: LWork= 43332 too small for GESVD, short by 70740 words or 70740 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.11777 2 C 1 S Val( 2S) 1.08325 -0.29200 3 C 1 S Ryd( 4S) 0.00181 0.89189 4 C 1 S Ryd( 3S) 0.00004 0.86102 5 C 1 S Ryd( 5S) 0.00000 23.29697 6 C 1 px Val( 2p) 1.20443 -0.13280 7 C 1 px Ryd( 3p) 0.00234 0.81846 8 C 1 px Ryd( 4p) 0.00035 0.97488 9 C 1 px Ryd( 5p) 0.00003 2.21287 10 C 1 py Val( 2p) 0.71795 -0.09301 11 C 1 py Ryd( 3p) 0.00298 0.64272 12 C 1 py Ryd( 4p) 0.00010 0.94251 13 C 1 py Ryd( 5p) 0.00005 2.23940 14 C 1 pz Val( 2p) 1.18541 -0.12959 15 C 1 pz Ryd( 3p) 0.00033 0.62059 16 C 1 pz Ryd( 4p) 0.00045 0.88354 17 C 1 pz Ryd( 5p) 0.00003 2.23710 18 C 1 dxy Ryd( 3d) 0.00099 2.50404 19 C 1 dxy Ryd( 4d) 0.00011 2.56814 20 C 1 dxz Ryd( 4d) 0.00044 2.49565 21 C 1 dxz Ryd( 3d) 0.00017 2.45288 22 C 1 dyz Ryd( 4d) 0.00142 2.55041 23 C 1 dyz Ryd( 3d) 0.00011 2.26966 24 C 1 dx2y2 Ryd( 4d) 0.00109 2.92931 25 C 1 dx2y2 Ryd( 3d) 0.00012 2.61577 26 C 1 dz2 Ryd( 4d) 0.00066 2.69373 27 C 1 dz2 Ryd( 3d) 0.00015 2.66732 28 O 2 S Cor( 1S) 1.99970 -18.97523 29 O 2 S Val( 2S) 1.58752 -0.88634 30 O 2 S Ryd( 3S) 0.00257 1.34615 31 O 2 S Ryd( 4S) 0.00004 1.37474 32 O 2 S Ryd( 5S) 0.00000 49.30885 33 O 2 px Val( 2p) 1.64246 -0.35171 34 O 2 px Ryd( 3p) 0.00338 0.66428 35 O 2 px Ryd( 4p) 0.00088 0.79233 36 O 2 px Ryd( 5p) 0.00008 5.08035 37 O 2 py Val( 2p) 1.45600 -0.32963 38 O 2 py Ryd( 4p) 0.00247 1.15977 39 O 2 py Ryd( 3p) 0.00067 1.00420 40 O 2 py Ryd( 5p) 0.00004 5.10161 41 O 2 pz Val( 2p) 1.82528 -0.33330 42 O 2 pz Ryd( 3p) 0.00318 0.56903 43 O 2 pz Ryd( 4p) 0.00031 0.70662 44 O 2 pz Ryd( 5p) 0.00000 4.92671 45 O 2 dxy Ryd( 3d) 0.00290 1.93855 46 O 2 dxy Ryd( 4d) 0.00011 7.02529 47 O 2 dxz Ryd( 3d) 0.00223 1.69511 48 O 2 dxz Ryd( 4d) 0.00002 6.86268 49 O 2 dyz Ryd( 3d) 0.00070 1.58198 50 O 2 dyz Ryd( 4d) 0.00008 6.82833 51 O 2 dx2y2 Ryd( 3d) 0.00375 2.12458 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.12145 53 O 2 dz2 Ryd( 3d) 0.00223 1.79679 54 O 2 dz2 Ryd( 4d) 0.00001 6.89880 55 C 3 S Cor( 1S) 1.99881 -10.12480 56 C 3 S Val( 2S) 0.82948 -0.15235 57 C 3 S Ryd( 3S) 0.00081 1.26476 58 C 3 S Ryd( 4S) 0.00010 4.32794 59 C 3 S Ryd( 5S) 0.00002 17.38133 60 C 3 px Val( 2p) 0.83879 -0.04690 61 C 3 px Ryd( 4p) 0.00911 1.20284 62 C 3 px Ryd( 3p) 0.00015 0.90245 63 C 3 px Ryd( 5p) 0.00009 3.03555 64 C 3 py Val( 2p) 1.01010 -0.07758 65 C 3 py Ryd( 4p) 0.00382 1.26886 66 C 3 py Ryd( 3p) 0.00026 0.69115 67 C 3 py Ryd( 5p) 0.00014 2.95538 68 C 3 pz Val( 2p) 0.94449 -0.13586 69 C 3 pz Ryd( 4p) 0.00057 0.60805 70 C 3 pz Ryd( 3p) 0.00022 0.55607 71 C 3 pz Ryd( 5p) 0.00005 2.56894 72 C 3 dxy Ryd( 3d) 0.00103 2.62357 73 C 3 dxy Ryd( 4d) 0.00076 3.48561 74 C 3 dxz Ryd( 3d) 0.00108 1.97169 75 C 3 dxz Ryd( 4d) 0.00010 2.60507 76 C 3 dyz Ryd( 3d) 0.00070 1.92590 77 C 3 dyz Ryd( 4d) 0.00008 2.57123 78 C 3 dx2y2 Ryd( 3d) 0.00086 2.64852 79 C 3 dx2y2 Ryd( 4d) 0.00064 3.65362 80 C 3 dz2 Ryd( 3d) 0.00099 2.34644 81 C 3 dz2 Ryd( 4d) 0.00055 2.88746 82 C 4 S Cor( 1S) 1.99905 -10.04535 83 C 4 S Val( 2S) 0.94823 -0.18303 84 C 4 S Ryd( 3S) 0.00120 1.32279 85 C 4 S Ryd( 4S) 0.00008 1.39361 86 C 4 S Ryd( 5S) 0.00001 20.84137 87 C 4 px Val( 2p) 1.07157 -0.07554 88 C 4 px Ryd( 4p) 0.00318 1.02425 89 C 4 px Ryd( 3p) 0.00038 0.75379 90 C 4 px Ryd( 5p) 0.00019 3.33377 91 C 4 py Val( 2p) 1.18281 -0.07947 92 C 4 py Ryd( 4p) 0.00453 1.25777 93 C 4 py Ryd( 3p) 0.00043 0.45851 94 C 4 py Ryd( 5p) 0.00008 3.43547 95 C 4 pz Val( 2p) 1.06933 -0.13325 96 C 4 pz Ryd( 4p) 0.00148 0.50460 97 C 4 pz Ryd( 3p) 0.00054 0.34242 98 C 4 pz Ryd( 5p) 0.00003 2.77248 99 C 4 dxy Ryd( 3d) 0.00095 2.19655 100 C 4 dxy Ryd( 4d) 0.00027 3.64450 101 C 4 dxz Ryd( 3d) 0.00027 1.36935 102 C 4 dxz Ryd( 4d) 0.00009 3.12208 103 C 4 dyz Ryd( 3d) 0.00048 1.24741 104 C 4 dyz Ryd( 4d) 0.00005 3.03064 105 C 4 dx2y2 Ryd( 3d) 0.00079 2.20236 106 C 4 dx2y2 Ryd( 4d) 0.00087 3.66699 107 C 4 dz2 Ryd( 3d) 0.00148 1.86199 108 C 4 dz2 Ryd( 4d) 0.00004 3.37463 109 C 5 S Cor( 1S) 1.99908 -10.04442 110 C 5 S Val( 2S) 0.94155 -0.16998 111 C 5 S Ryd( 3S) 0.00147 1.31933 112 C 5 S Ryd( 4S) 0.00009 1.43219 113 C 5 S Ryd( 5S) 0.00001 20.76232 114 C 5 px Val( 2p) 1.15461 -0.06504 115 C 5 px Ryd( 4p) 0.00630 1.23233 116 C 5 px Ryd( 3p) 0.00037 0.51886 117 C 5 px Ryd( 5p) 0.00010 3.50477 118 C 5 py Val( 2p) 1.08179 -0.05691 119 C 5 py Ryd( 4p) 0.00517 0.88989 120 C 5 py Ryd( 3p) 0.00036 0.58793 121 C 5 py Ryd( 5p) 0.00015 3.47810 122 C 5 pz Val( 2p) 0.92630 -0.11888 123 C 5 pz Ryd( 4p) 0.00059 0.51760 124 C 5 pz Ryd( 3p) 0.00040 0.31416 125 C 5 pz Ryd( 5p) 0.00001 2.78998 126 C 5 dxy Ryd( 3d) 0.00078 2.29055 127 C 5 dxy Ryd( 4d) 0.00061 3.65137 128 C 5 dxz Ryd( 3d) 0.00044 1.37384 129 C 5 dxz Ryd( 4d) 0.00010 2.93089 130 C 5 dyz Ryd( 3d) 0.00024 1.43653 131 C 5 dyz Ryd( 4d) 0.00014 3.00983 132 C 5 dx2y2 Ryd( 3d) 0.00090 2.15745 133 C 5 dx2y2 Ryd( 4d) 0.00051 3.58000 134 C 5 dz2 Ryd( 3d) 0.00133 1.92390 135 C 5 dz2 Ryd( 4d) 0.00007 3.30211 136 C 6 S Cor( 1S) 1.99895 -10.04243 137 C 6 S Val( 2S) 0.91198 -0.15419 138 C 6 S Ryd( 3S) 0.00131 0.98110 139 C 6 S Ryd( 4S) 0.00007 2.22860 140 C 6 S Ryd( 5S) 0.00001 20.42448 141 C 6 px Val( 2p) 1.09238 -0.07844 142 C 6 px Ryd( 4p) 0.00693 1.38044 143 C 6 px Ryd( 3p) 0.00019 0.70232 144 C 6 px Ryd( 5p) 0.00011 3.49415 145 C 6 py Val( 2p) 1.10210 -0.07627 146 C 6 py Ryd( 4p) 0.00394 1.35837 147 C 6 py Ryd( 3p) 0.00020 0.54678 148 C 6 py Ryd( 5p) 0.00017 3.48353 149 C 6 pz Val( 2p) 1.07567 -0.11950 150 C 6 pz Ryd( 4p) 0.00102 0.57923 151 C 6 pz Ryd( 3p) 0.00026 0.35086 152 C 6 pz Ryd( 5p) 0.00003 2.77095 153 C 6 dxy Ryd( 3d) 0.00084 2.10353 154 C 6 dxy Ryd( 4d) 0.00081 3.70504 155 C 6 dxz Ryd( 3d) 0.00025 1.11151 156 C 6 dxz Ryd( 4d) 0.00012 3.28443 157 C 6 dyz Ryd( 3d) 0.00026 1.16043 158 C 6 dyz Ryd( 4d) 0.00026 3.29787 159 C 6 dx2y2 Ryd( 3d) 0.00066 2.00607 160 C 6 dx2y2 Ryd( 4d) 0.00077 3.74514 161 C 6 dz2 Ryd( 3d) 0.00108 1.67496 162 C 6 dz2 Ryd( 4d) 0.00004 3.47775 163 C 7 S Cor( 1S) 1.99909 -10.04793 164 C 7 S Val( 2S) 0.94022 -0.17494 165 C 7 S Ryd( 3S) 0.00081 1.61079 166 C 7 S Ryd( 4S) 0.00008 1.89922 167 C 7 S Ryd( 5S) 0.00002 19.94461 168 C 7 px Val( 2p) 1.05646 -0.06085 169 C 7 px Ryd( 4p) 0.00381 0.85828 170 C 7 px Ryd( 3p) 0.00037 0.66091 171 C 7 px Ryd( 5p) 0.00019 3.50811 172 C 7 py Val( 2p) 1.17252 -0.07100 173 C 7 py Ryd( 4p) 0.00618 1.18423 174 C 7 py Ryd( 3p) 0.00029 0.38446 175 C 7 py Ryd( 5p) 0.00006 3.52142 176 C 7 pz Val( 2p) 0.95758 -0.12517 177 C 7 pz Ryd( 4p) 0.00076 0.50389 178 C 7 pz Ryd( 3p) 0.00049 0.30410 179 C 7 pz Ryd( 5p) 0.00002 2.78854 180 C 7 dxy Ryd( 3d) 0.00091 2.13323 181 C 7 dxy Ryd( 4d) 0.00028 3.55171 182 C 7 dxz Ryd( 3d) 0.00039 1.46717 183 C 7 dxz Ryd( 4d) 0.00010 3.02173 184 C 7 dyz Ryd( 3d) 0.00040 1.36522 185 C 7 dyz Ryd( 4d) 0.00007 2.90580 186 C 7 dx2y2 Ryd( 3d) 0.00074 2.24314 187 C 7 dx2y2 Ryd( 4d) 0.00086 3.63978 188 C 7 dz2 Ryd( 3d) 0.00131 1.89152 189 C 7 dz2 Ryd( 4d) 0.00008 3.28384 190 C 8 S Cor( 1S) 1.99905 -10.04033 191 C 8 S Val( 2S) 0.94784 -0.17886 192 C 8 S Ryd( 3S) 0.00158 1.24690 193 C 8 S Ryd( 4S) 0.00006 1.26860 194 C 8 S Ryd( 5S) 0.00001 21.05668 195 C 8 px Val( 2p) 1.16727 -0.07582 196 C 8 px Ryd( 4p) 0.00626 1.24370 197 C 8 px Ryd( 3p) 0.00024 0.54540 198 C 8 px Ryd( 5p) 0.00010 3.27471 199 C 8 py Val( 2p) 1.07372 -0.07081 200 C 8 py Ryd( 4p) 0.00482 1.00261 201 C 8 py Ryd( 3p) 0.00027 0.74383 202 C 8 py Ryd( 5p) 0.00016 3.12914 203 C 8 pz Val( 2p) 1.03959 -0.12580 204 C 8 pz Ryd( 4p) 0.00121 0.53307 205 C 8 pz Ryd( 3p) 0.00039 0.37532 206 C 8 pz Ryd( 5p) 0.00003 2.68986 207 C 8 dxy Ryd( 3d) 0.00059 2.10289 208 C 8 dxy Ryd( 4d) 0.00059 3.68268 209 C 8 dxz Ryd( 3d) 0.00050 1.19792 210 C 8 dxz Ryd( 4d) 0.00011 3.10698 211 C 8 dyz Ryd( 3d) 0.00026 1.27130 212 C 8 dyz Ryd( 4d) 0.00010 3.15805 213 C 8 dx2y2 Ryd( 3d) 0.00101 2.12378 214 C 8 dx2y2 Ryd( 4d) 0.00053 3.68500 215 C 8 dz2 Ryd( 3d) 0.00162 1.78121 216 C 8 dz2 Ryd( 4d) 0.00006 3.41362 217 H 9 S Val( 1S) 0.77651 0.03708 218 H 9 S Ryd( 2S) 0.00094 1.44462 219 H 9 S Ryd( 3S) 0.00013 1.58537 220 H 9 px Ryd( 2p) 0.00036 2.85260 221 H 9 py Ryd( 2p) 0.00010 2.65662 222 H 9 pz Ryd( 2p) 0.00022 1.94731 223 H 10 S Val( 1S) 0.78900 0.03268 224 H 10 S Ryd( 2S) 0.00101 1.41003 225 H 10 S Ryd( 3S) 0.00016 1.61345 226 H 10 px Ryd( 2p) 0.00005 2.59332 227 H 10 py Ryd( 2p) 0.00042 2.90336 228 H 10 pz Ryd( 2p) 0.00020 1.91234 229 C 11 S Cor( 1S) 1.99935 -10.13134 230 C 11 S Val( 2S) 0.90749 -0.18721 231 C 11 S Ryd( 3S) 0.00889 0.85854 232 C 11 S Ryd( 4S) 0.00015 1.34317 233 C 11 S Ryd( 5S) 0.00003 21.66168 234 C 11 px Val( 2p) 0.84043 -0.01354 235 C 11 px Ryd( 4p) 0.01372 1.17846 236 C 11 px Ryd( 3p) 0.00049 0.75389 237 C 11 px Ryd( 5p) 0.00017 2.33132 238 C 11 py Val( 2p) 1.06227 -0.06664 239 C 11 py Ryd( 4p) 0.00338 1.31614 240 C 11 py Ryd( 3p) 0.00035 0.72803 241 C 11 py Ryd( 5p) 0.00020 2.24121 242 C 11 pz Val( 2p) 0.73185 -0.12121 243 C 11 pz Ryd( 4p) 0.00082 0.72831 244 C 11 pz Ryd( 3p) 0.00070 0.48701 245 C 11 pz Ryd( 5p) 0.00007 2.25225 246 C 11 dxy Ryd( 4d) 0.00151 3.40537 247 C 11 dxy Ryd( 3d) 0.00005 2.89235 248 C 11 dxz Ryd( 4d) 0.00117 2.88055 249 C 11 dxz Ryd( 3d) 0.00016 2.13141 250 C 11 dyz Ryd( 4d) 0.00018 2.71906 251 C 11 dyz Ryd( 3d) 0.00003 2.02105 252 C 11 dx2y2 Ryd( 4d) 0.00148 3.51776 253 C 11 dx2y2 Ryd( 3d) 0.00007 3.03617 254 C 11 dz2 Ryd( 4d) 0.00027 2.98487 255 C 11 dz2 Ryd( 3d) 0.00011 2.68565 256 O 12 S Cor( 1S) 1.99977 -18.85711 257 O 12 S Val( 2S) 1.70147 -0.88953 258 O 12 S Ryd( 3S) 0.00192 1.15253 259 O 12 S Ryd( 4S) 0.00021 1.49231 260 O 12 S Ryd( 5S) 0.00000 49.53732 261 O 12 px Val( 2p) 1.62063 -0.29629 262 O 12 px Ryd( 3p) 0.00113 0.78330 263 O 12 px Ryd( 4p) 0.00013 1.23509 264 O 12 px Ryd( 5p) 0.00008 5.33171 265 O 12 py Val( 2p) 1.83165 -0.26914 266 O 12 py Ryd( 3p) 0.00398 0.68178 267 O 12 py Ryd( 4p) 0.00007 1.05130 268 O 12 py Ryd( 5p) 0.00002 5.01825 269 O 12 pz Val( 2p) 1.37221 -0.24996 270 O 12 pz Ryd( 3p) 0.00081 0.52372 271 O 12 pz Ryd( 4p) 0.00002 0.99981 272 O 12 pz Ryd( 5p) 0.00001 4.86930 273 O 12 dxy Ryd( 3d) 0.00562 1.87845 274 O 12 dxy Ryd( 4d) 0.00007 6.97670 275 O 12 dxz Ryd( 3d) 0.00418 1.56437 276 O 12 dxz Ryd( 4d) 0.00002 6.83489 277 O 12 dyz Ryd( 3d) 0.00078 1.52749 278 O 12 dyz Ryd( 4d) 0.00001 6.74239 279 O 12 dx2y2 Ryd( 3d) 0.00547 1.95378 280 O 12 dx2y2 Ryd( 4d) 0.00005 6.99574 281 O 12 dz2 Ryd( 3d) 0.00204 1.73601 282 O 12 dz2 Ryd( 4d) 0.00001 6.86371 283 H 13 S Val( 1S) 0.89309 -0.02479 284 H 13 S Ryd( 2S) 0.00253 0.51063 285 H 13 S Ryd( 3S) 0.00013 2.18271 286 H 13 px Ryd( 2p) 0.00010 2.17411 287 H 13 py Ryd( 2p) 0.00067 2.80407 288 H 13 pz Ryd( 2p) 0.00008 1.70352 289 H 14 S Val( 1S) 0.77050 0.05203 290 H 14 S Ryd( 2S) 0.00131 1.30827 291 H 14 S Ryd( 3S) 0.00016 1.71954 292 H 14 px Ryd( 2p) 0.00035 2.85619 293 H 14 py Ryd( 2p) 0.00015 2.67352 294 H 14 pz Ryd( 2p) 0.00019 1.92627 295 H 15 S Val( 1S) 0.78348 0.03038 296 H 15 S Ryd( 2S) 0.00084 1.18906 297 H 15 S Ryd( 3S) 0.00014 1.80413 298 H 15 px Ryd( 2p) 0.00005 2.61205 299 H 15 py Ryd( 2p) 0.00042 2.92636 300 H 15 pz Ryd( 2p) 0.00025 1.94362 301 H 16 S Val( 1S) 0.80524 0.00170 302 H 16 S Ryd( 2S) 0.00032 0.48289 303 H 16 S Ryd( 3S) 0.00013 2.22704 304 H 16 px Ryd( 2p) 0.00050 2.72966 305 H 16 py Ryd( 2p) 0.00009 1.94775 306 H 16 pz Ryd( 2p) 0.00012 1.80074 307 H 17 S Val( 1S) 0.82446 -0.01374 308 H 17 S Ryd( 2S) 0.00135 0.52928 309 H 17 S Ryd( 3S) 0.00014 2.27166 310 H 17 px Ryd( 2p) 0.00021 2.00979 311 H 17 py Ryd( 2p) 0.00014 2.06026 312 H 17 pz Ryd( 2p) 0.00041 2.45289 313 H 18 S Val( 1S) 0.82446 -0.01374 314 H 18 S Ryd( 2S) 0.00135 0.52928 315 H 18 S Ryd( 3S) 0.00014 2.27166 316 H 18 px Ryd( 2p) 0.00021 2.00979 317 H 18 py Ryd( 2p) 0.00014 2.06026 318 H 18 pz Ryd( 2p) 0.00041 2.45289 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 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 C 8 Population inversion found on atom C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20407 1.99925 4.19105 0.01377 6.20407 O 2 -0.53667 1.99970 6.51125 0.02572 8.53667 C 3 0.35619 1.99881 3.62286 0.02214 5.64381 C 4 -0.28841 1.99905 4.27194 0.01742 6.28841 C 5 -0.12346 1.99908 4.10425 0.02014 6.12346 C 6 -0.20041 1.99895 4.18214 0.01932 6.20041 C 7 -0.14409 1.99909 4.12677 0.01823 6.14409 C 8 -0.24795 1.99905 4.22841 0.02049 6.24795 H 9 0.22175 0.00000 0.77651 0.00175 0.77825 H 10 0.20916 0.00000 0.78900 0.00184 0.79084 C 11 0.42458 1.99935 3.54204 0.03403 5.57542 O 12 -0.55236 1.99977 6.52595 0.02663 8.55236 H 13 0.10340 0.00000 0.89309 0.00351 0.89660 H 14 0.22735 0.00000 0.77050 0.00216 0.77265 H 15 0.21482 0.00000 0.78348 0.00170 0.78518 H 16 0.19361 0.00000 0.80524 0.00116 0.80639 H 17 0.17329 0.00000 0.82446 0.00225 0.82671 H 18 0.17329 0.00000 0.82446 0.00225 0.82671 ======================================================================= * Total * 0.00000 19.99210 51.77341 0.23450 72.00000 Natural Population -------------------------------------------------------- Core 19.99210 ( 99.9605% of 20) Valence 51.77341 ( 99.5642% of 52) Natural Minimal Basis 71.76550 ( 99.6743% of 72) Natural Rydberg Basis 0.23450 ( 0.3257% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.11)3p( 0.01) O 2 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.83)2p( 2.79)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.32)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.16)4p( 0.01) C 6 [core]2S( 0.91)2p( 3.27)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.19)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.28)4p( 0.01) H 9 1S( 0.78) H 10 1S( 0.79) C 11 [core]2S( 0.91)2p( 2.63)3S( 0.01)4p( 0.02) O 12 [core]2S( 1.70)2p( 4.82)3p( 0.01)3d( 0.02) H 13 1S( 0.89) H 14 1S( 0.77) H 15 1S( 0.78) H 16 1S( 0.81) H 17 1S( 0.82) H 18 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 68.20611 3.79389 10 21 0 5 5 5 0.49 2(2) 1.90 68.20611 3.79389 10 21 0 5 5 5 0.49 3(1) 1.80 68.50408 3.49592 10 19 0 7 3 4 0.49 4(2) 1.80 68.50408 3.49592 10 19 0 7 3 4 0.49 5(1) 1.70 69.16446 2.83554 10 20 0 6 2 4 0.47 6(2) 1.70 69.16446 2.83554 10 20 0 6 2 4 0.47 7(1) 1.60 69.67490 2.32510 10 21 0 5 1 4 0.49 8(2) 1.60 69.78665 2.21335 10 21 0 5 1 4 0.35 9(3) 1.60 70.25709 1.74291 10 22 0 4 0 4 0.47 10(4) 1.60 69.67490 2.32510 10 21 0 5 1 4 0.49 11(5) 1.60 69.78665 2.21335 10 21 0 5 1 4 0.35 12(6) 1.60 70.25709 1.74291 10 22 0 4 0 4 0.47 13(7) 1.60 69.67490 2.32510 10 21 0 5 1 4 0.49 14(8) 1.60 69.78665 2.21335 10 21 0 5 1 4 0.35 15(9) 1.60 70.25709 1.74291 10 22 0 4 0 4 0.47 16(1) 1.50 70.25709 1.74291 10 22 0 4 0 4 0.47 17(2) 1.50 70.23278 1.76722 10 22 0 4 0 4 0.49 18(3) 1.50 69.78665 2.21335 10 21 0 5 1 4 0.35 19(4) 1.50 70.25709 1.74291 10 22 0 4 0 4 0.47 20(5) 1.50 70.23278 1.76722 10 22 0 4 0 4 0.49 21(6) 1.50 69.78665 2.21335 10 21 0 5 1 4 0.35 22(7) 1.50 70.25709 1.74291 10 22 0 4 0 4 0.47 23(8) 1.50 70.23278 1.76722 10 22 0 4 0 4 0.49 24(9) 1.50 69.78665 2.21335 10 21 0 5 1 4 0.35 25(1) 1.60 70.25709 1.74291 10 22 0 4 0 4 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 19.99210 ( 99.961% of 20) Valence Lewis 50.26498 ( 96.663% of 52) ================== ============================ Total Lewis 70.25709 ( 97.579% of 72) ----------------------------------------------------- Valence non-Lewis 1.60476 ( 2.229% of 72) Rydberg non-Lewis 0.13815 ( 0.192% of 72) ================== ============================ Total non-Lewis 1.74291 ( 2.421% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99280) BD ( 1) C 1 - O 2 ( 31.24%) 0.5589* C 1 s( 21.69%)p 3.60( 78.17%)d 0.01( 0.14%) 0.0001 0.4640 -0.0404 -0.0012 -0.0008 0.0565 0.0253 -0.0072 0.0001 -0.8804 0.0512 0.0073 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0303 -0.0087 -0.0192 -0.0046 ( 68.76%) 0.8292* O 2 s( 28.42%)p 2.51( 71.35%)d 0.01( 0.22%) -0.0001 0.5325 -0.0254 -0.0014 -0.0001 -0.0082 0.0244 -0.0014 -0.0016 0.8442 -0.0117 -0.0096 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0210 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0327 -0.0025 -0.0267 0.0009 2. (1.99137) BD ( 1) C 1 - H 16 ( 59.81%) 0.7733* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.06%) 0.0001 -0.5067 0.0030 -0.0028 -0.0002 0.8349 0.0142 0.0022 -0.0020 -0.2129 -0.0020 -0.0026 0.0001 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0188 -0.0052 0.0076 0.0062 ( 40.19%) 0.6340* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0007 0.0003 -0.0226 0.0059 0.0000 3. (1.99431) BD ( 1) C 1 - H 17 ( 59.16%) 0.7692* C 1 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.06%) 0.0000 0.5135 0.0117 -0.0010 0.0001 0.3863 0.0117 -0.0024 0.0015 0.2940 -0.0116 0.0020 -0.0016 0.7068 0.0047 0.0034 0.0007 0.0074 -0.0007 0.0133 0.0058 0.0124 0.0007 0.0061 -0.0009 0.0122 0.0047 ( 40.84%) 0.6390* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0039 -0.0002 -0.0085 -0.0089 -0.0188 4. (1.99431) BD ( 1) C 1 - H 18 ( 59.16%) 0.7692* C 1 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.06%) 0.0000 0.5135 0.0117 -0.0010 0.0001 0.3863 0.0117 -0.0024 0.0015 0.2940 -0.0116 0.0020 -0.0016 -0.7068 -0.0047 -0.0034 -0.0007 0.0074 -0.0007 -0.0133 -0.0058 -0.0124 -0.0007 0.0061 -0.0009 0.0122 0.0047 ( 40.84%) 0.6390* H 18 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0039 -0.0002 -0.0085 -0.0089 0.0188 5. (1.99186) BD ( 1) O 2 - C 3 ( 67.84%) 0.8236* O 2 s( 34.42%)p 1.90( 65.37%)d 0.01( 0.21%) -0.0000 0.5866 -0.0060 0.0028 0.0000 0.7228 -0.0077 -0.0060 -0.0024 -0.3619 0.0116 0.0056 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0332 0.0025 -0.0251 -0.0009 ( 32.16%) 0.5671* C 3 s( 24.64%)p 3.05( 75.23%)d 0.01( 0.12%) -0.0002 0.4961 -0.0179 0.0021 0.0004 -0.7457 0.0419 0.0016 0.0049 0.4410 0.0010 -0.0034 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0109 0.0000 0.0000 0.0000 0.0000 0.0110 -0.0123 -0.0164 0.0065 6. (1.97807) BD ( 1) C 3 - C 4 ( 50.34%) 0.7095* C 3 s( 38.22%)p 1.62( 61.73%)d 0.00( 0.05%) 0.0001 0.6182 0.0058 -0.0006 -0.0002 0.6617 0.0062 -0.0050 -0.0014 0.4234 -0.0092 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0057 -0.0127 -0.0035 ( 49.66%) 0.7047* C 4 s( 34.15%)p 1.92( 65.72%)d 0.00( 0.14%) -0.0000 0.5844 0.0050 0.0008 0.0014 -0.7330 0.0235 0.0093 0.0004 -0.3447 -0.0176 0.0097 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0207 0.0067 0.0000 0.0000 0.0000 0.0000 0.0092 0.0068 -0.0272 0.0031 7. (1.62006) BD ( 2) C 3 - C 4 ( 44.87%) 0.6698* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0131 0.0133 0.0074 0.0000 0.0000 0.0204 0.0019 0.0003 -0.0029 0.0000 0.0000 0.0000 0.0000 ( 55.13%) 0.7425* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0174 0.0146 0.0038 0.0000 0.0000 -0.0107 0.0002 -0.0181 -0.0020 0.0000 0.0000 0.0000 0.0000 8. (1.97222) BD ( 1) C 3 - C 8 ( 50.70%) 0.7121* C 3 s( 36.88%)p 1.71( 63.07%)d 0.00( 0.06%) -0.0002 0.6073 0.0020 -0.0007 -0.0003 -0.0621 0.0357 -0.0020 -0.0005 -0.7908 -0.0127 0.0076 0.0013 0.0000 0.0000 0.0000 0.0000 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0162 0.0086 -0.0133 -0.0036 ( 49.30%) 0.7021* C 8 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) 0.0002 0.5845 -0.0062 -0.0006 0.0016 0.0067 0.0327 -0.0034 0.0030 0.8096 -0.0161 -0.0109 0.0024 0.0000 0.0000 0.0000 0.0000 0.0059 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0107 -0.0286 0.0027 9. (1.97536) BD ( 1) C 4 - C 5 ( 50.52%) 0.7108* C 4 s( 36.68%)p 1.72( 63.21%)d 0.00( 0.11%) -0.0001 0.6054 0.0178 -0.0006 -0.0006 0.6774 -0.0343 -0.0054 0.0000 -0.4142 -0.0202 0.0109 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0066 -0.0250 0.0023 ( 49.48%) 0.7034* C 5 s( 35.92%)p 1.78( 63.97%)d 0.00( 0.12%) 0.0000 0.5989 -0.0216 -0.0010 -0.0004 -0.6607 -0.0097 0.0116 -0.0020 0.4483 -0.0434 -0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0135 0.0025 -0.0257 0.0047 10. (1.97620) BD ( 1) C 4 - H 15 ( 60.78%) 0.7796* C 4 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) -0.0003 0.5385 -0.0184 -0.0006 -0.0008 0.0332 -0.0087 0.0034 -0.0001 0.8414 0.0066 -0.0015 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0121 -0.0115 -0.0021 ( 39.22%) 0.6263* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0007 -0.0015 -0.0206 0.0000 11. (1.97277) BD ( 1) C 5 - C 6 ( 48.97%) 0.6998* C 5 s( 35.27%)p 1.83( 64.63%)d 0.00( 0.11%) 0.0001 0.5938 -0.0040 0.0001 0.0013 -0.0064 -0.0268 0.0033 -0.0024 -0.8033 0.0084 0.0132 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0098 -0.0244 0.0034 ( 51.03%) 0.7143* C 6 s( 34.65%)p 1.88( 65.28%)d 0.00( 0.07%) -0.0000 0.5886 -0.0060 0.0011 0.0005 0.0455 -0.0180 0.0016 -0.0009 0.8064 -0.0089 -0.0074 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 0.0018 -0.0000 0.0000 0.0000 -0.0000 -0.0085 -0.0150 -0.0189 -0.0023 12. (1.61938) BD ( 2) C 5 - C 6 ( 43.96%) 0.6630* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0040 0.0179 0.0021 0.0000 -0.0000 -0.0119 0.0003 -0.0142 -0.0067 -0.0000 0.0000 -0.0000 -0.0000 ( 56.04%) 0.7486* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -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 0.9998 0.0122 0.0138 0.0027 -0.0000 0.0000 0.0006 -0.0023 -0.0009 0.0107 -0.0000 0.0000 -0.0000 0.0000 13. (1.97731) BD ( 1) C 5 - H 14 ( 61.48%) 0.7841* C 5 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) -0.0004 0.5354 0.0200 0.0007 -0.0009 0.7486 0.0110 0.0015 -0.0030 0.3897 0.0086 0.0031 0.0007 0.0000 0.0000 0.0000 0.0000 0.0120 0.0082 0.0000 0.0000 0.0000 0.0000 0.0091 0.0056 -0.0095 -0.0027 ( 38.52%) 0.6206* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0007 -0.0192 -0.0089 0.0000 14. (1.97456) BD ( 1) C 6 - C 7 ( 50.90%) 0.7134* C 6 s( 34.32%)p 1.91( 65.60%)d 0.00( 0.08%) 0.0000 0.5858 -0.0067 -0.0013 0.0000 -0.7108 -0.0026 0.0073 -0.0010 -0.3876 0.0204 0.0020 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0072 0.0124 -0.0000 0.0000 0.0000 -0.0000 0.0067 0.0083 -0.0218 -0.0008 ( 49.10%) 0.7007* C 7 s( 35.55%)p 1.81( 64.35%)d 0.00( 0.10%) 0.0000 0.5962 -0.0047 0.0001 0.0006 0.7230 -0.0217 0.0119 -0.0000 0.3460 0.0176 0.0099 0.0021 0.0000 0.0000 0.0000 0.0000 0.0176 0.0066 0.0000 0.0000 0.0000 0.0000 0.0043 0.0078 -0.0241 0.0036 15. (1.98118) BD ( 1) C 6 - C 11 ( 52.84%) 0.7269* C 6 s( 30.92%)p 2.23( 69.02%)d 0.00( 0.05%) -0.0001 0.5561 0.0054 0.0005 -0.0007 0.7013 0.0067 -0.0034 -0.0022 -0.4454 0.0014 0.0018 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0115 -0.0128 -0.0000 0.0000 0.0000 -0.0000 0.0075 0.0044 -0.0123 -0.0028 ( 47.16%) 0.6867* C 11 s( 38.18%)p 1.62( 61.77%)d 0.00( 0.05%) 0.0003 0.6179 0.0007 0.0056 0.0012 -0.6402 0.0025 0.0110 0.0009 0.4557 0.0057 -0.0075 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.0187 0.0044 0.0000 0.0000 -0.0000 -0.0000 0.0050 -0.0022 -0.0049 0.0071 16. (1.97652) BD ( 1) C 7 - C 8 ( 49.79%) 0.7056* C 7 s( 36.03%)p 1.77( 63.85%)d 0.00( 0.12%) 0.0000 0.6001 -0.0137 -0.0011 0.0002 -0.6881 0.0344 -0.0078 -0.0008 0.4037 0.0259 0.0097 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0031 0.0063 -0.0258 0.0043 ( 50.21%) 0.7086* C 8 s( 36.71%)p 1.72( 63.19%)d 0.00( 0.10%) -0.0001 0.6055 -0.0206 0.0002 -0.0008 0.6587 0.0061 -0.0121 0.0020 -0.4426 0.0432 0.0024 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0134 0.0042 -0.0245 0.0012 17. (1.70120) BD ( 2) C 7 - C 8 ( 47.07%) 0.6860* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0156 -0.0208 0.0015 0.0000 0.0000 -0.0072 -0.0066 0.0163 0.0030 0.0000 0.0000 0.0000 0.0000 ( 52.93%) 0.7276* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0176 0.0190 0.0011 0.0000 0.0000 0.0179 0.0059 0.0069 -0.0044 0.0000 0.0000 0.0000 0.0000 18. (1.97788) BD ( 1) C 7 - H 10 ( 60.56%) 0.7782* C 7 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) 0.0004 -0.5315 -0.0151 -0.0004 0.0009 0.0331 -0.0053 -0.0017 0.0004 0.8459 0.0116 -0.0005 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0155 0.0104 0.0090 0.0029 ( 39.44%) 0.6280* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0007 -0.0016 -0.0209 0.0000 19. (1.97666) BD ( 1) C 8 - H 9 ( 61.11%) 0.7817* C 8 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.04%) 0.0003 -0.5381 -0.0217 -0.0000 0.0006 0.7507 0.0100 -0.0017 -0.0044 0.3820 0.0031 0.0032 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0104 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0070 0.0110 0.0026 ( 38.89%) 0.6236* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0007 -0.0194 -0.0085 0.0000 20. (1.99586) BD ( 1) C 11 - O 12 ( 34.77%) 0.5897* C 11 s( 32.31%)p 2.09( 67.59%)d 0.00( 0.11%) 0.0000 0.5639 -0.0715 -0.0038 -0.0027 0.7597 -0.0797 -0.0033 0.0008 0.3038 -0.0050 -0.0075 0.0020 -0.0000 -0.0000 -0.0000 0.0000 0.0211 -0.0042 0.0000 0.0000 -0.0000 -0.0000 0.0184 -0.0055 -0.0151 0.0038 ( 65.23%) 0.8076* O 12 s( 41.52%)p 1.40( 57.99%)d 0.01( 0.49%) 0.0000 0.6438 -0.0266 0.0010 -0.0002 -0.7043 0.0116 -0.0003 0.0010 -0.2892 0.0093 -0.0015 0.0006 0.0000 0.0000 0.0000 0.0000 0.0421 0.0025 0.0000 0.0000 0.0000 0.0000 0.0453 0.0020 -0.0334 -0.0017 21. (1.98103) BD ( 2) C 11 - O 12 ( 32.62%) 0.5711* C 11 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9985 0.0294 0.0265 -0.0092 0.0000 0.0000 0.0327 0.0046 0.0134 -0.0024 -0.0000 0.0000 -0.0000 0.0000 ( 67.38%) 0.8209* O 12 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9982 -0.0135 0.0003 -0.0030 -0.0000 0.0000 -0.0549 -0.0008 -0.0216 -0.0001 -0.0000 -0.0000 0.0000 0.0000 22. (1.98599) BD ( 1) C 11 - H 13 ( 56.96%) 0.7547* C 11 s( 29.83%)p 2.35( 70.11%)d 0.00( 0.06%) 0.0003 -0.5446 -0.0415 0.0026 -0.0004 0.0686 0.0186 -0.0050 -0.0054 0.8340 0.0181 -0.0109 0.0046 -0.0000 -0.0000 -0.0000 0.0000 -0.0071 0.0006 0.0000 0.0000 -0.0000 -0.0000 0.0209 -0.0032 0.0080 0.0033 ( 43.04%) 0.6561* H 13 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0097 -0.0008 -0.0019 -0.0247 0.0000 23. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99970) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 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 -0.0000 0.0000 -0.0000 0.0000 25. (1.99882) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 -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 26. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 27. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99895) CR ( 1) C 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99909) 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 -0.0003 -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 30. (1.99905) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0003 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 31. (1.99935) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 32. (1.99977) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 -0.0000 -0.0000 0.0000 0.0000 33. (1.96396) LP ( 1) O 2 s( 37.16%)p 1.69( 62.70%)d 0.00( 0.13%) -0.0002 0.6093 0.0197 -0.0009 0.0000 -0.6891 -0.0109 -0.0083 -0.0034 -0.3898 -0.0058 -0.0025 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0292 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0178 0.0013 0.0122 0.0006 34. (1.82815) LP ( 2) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0056 0.0036 -0.0005 0.0000 0.0000 0.0343 -0.0007 0.0185 -0.0023 0.0000 0.0000 0.0000 0.0000 35. (1.98502) LP ( 1) O 12 s( 58.49%)p 0.71( 41.42%)d 0.00( 0.09%) -0.0004 0.7647 0.0144 -0.0007 0.0001 0.6016 -0.0019 -0.0001 0.0054 0.2286 -0.0031 -0.0008 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0002 0.0167 0.0006 36. (1.88094) LP ( 2) O 12 s( 0.03%)p99.99( 99.72%)d10.11( 0.26%) 0.0001 0.0131 0.0013 0.0090 0.0000 -0.3691 -0.0076 0.0038 0.0006 0.9277 0.0149 0.0016 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0381 0.0024 0.0000 0.0000 0.0000 0.0000 0.0333 -0.0014 -0.0010 -0.0002 37. (0.00250) RY*( 1) C 1 s( 20.56%)p 2.50( 51.45%)d 1.36( 27.99%) -0.0000 0.0066 0.4530 0.0085 -0.0152 -0.0247 0.3339 0.2478 0.0084 -0.0486 -0.5710 0.0795 0.0788 0.0000 0.0000 0.0000 0.0000 0.4826 -0.1785 0.0000 0.0000 0.0000 0.0000 0.0505 -0.0633 0.0664 0.0648 38. (0.00186) RY*( 2) C 1 s( 0.00%)p 1.00( 26.26%)d 2.81( 73.74%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0187 0.2119 0.4653 0.0286 0.0000 -0.0000 -0.0368 0.2259 0.7961 -0.2266 0.0000 -0.0000 0.0000 0.0000 39. (0.00155) RY*( 3) C 1 s( 2.82%)p32.44( 91.46%)d 2.03( 5.72%) -0.0000 0.0214 0.1621 0.0306 -0.0225 0.0168 -0.8028 0.0734 -0.0601 -0.0475 -0.4928 0.0887 0.0885 -0.0000 -0.0000 -0.0000 -0.0000 -0.2182 0.0867 -0.0000 -0.0000 -0.0000 -0.0000 0.0335 0.0168 0.0098 -0.0248 40. (0.00039) RY*( 4) C 1 s( 7.54%)p 7.26( 54.73%)d 5.00( 37.73%) 0.0000 -0.0033 0.2034 -0.1844 0.0005 -0.0063 0.3584 -0.5374 -0.0388 -0.0108 -0.3413 0.1088 0.0051 0.0000 0.0000 0.0000 0.0000 -0.5086 0.0424 0.0000 0.0000 0.0000 0.0000 -0.1573 0.1820 0.0878 -0.2265 41. (0.00029) RY*( 5) C 1 s( 0.00%)p 1.00( 92.76%)d 0.08( 7.24%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.8259 -0.3708 0.3287 0.0000 -0.0000 -0.1981 0.1515 -0.0833 -0.0571 0.0000 -0.0000 0.0000 0.0000 42. (0.00014) RY*( 6) C 1 s( 11.31%)p 2.93( 33.13%)d 4.91( 55.56%) 0.0000 0.0010 0.3202 -0.1028 -0.0003 -0.0074 -0.2699 -0.2512 0.2488 0.0075 0.3190 0.1252 0.1260 0.0000 0.0000 0.0000 0.0000 0.3992 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.4779 0.2200 0.2613 -0.2180 43. (0.00005) RY*( 7) C 1 s( 3.19%)p19.53( 62.40%)d10.77( 34.41%) 44. (0.00001) RY*( 8) C 1 s( 5.02%)p17.13( 86.02%)d 1.78( 8.95%) 45. (0.00002) RY*( 9) C 1 s( 81.64%)p 0.09( 7.49%)d 0.13( 10.87%) 46. (0.00000) RY*(10) C 1 s( 93.58%)p 0.07( 6.20%)d 0.00( 0.22%) 47. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 56.75%)d 0.76( 43.25%) 48. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 49. (0.00000) RY*(13) C 1 s( 51.25%)p 0.42( 21.34%)d 0.53( 27.41%) 50. (0.00000) RY*(14) C 1 s( 2.40%)p 3.21( 7.71%)d37.42( 89.89%) 51. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 4.15%)d23.08( 95.85%) 52. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 18.41%)d 4.43( 81.59%) 53. (0.00001) RY*(17) C 1 s( 0.60%)p99.99( 94.39%)d 8.32( 5.01%) 54. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 1.79%)d54.74( 98.21%) 55. (0.00000) RY*(19) C 1 s( 5.46%)p12.89( 70.36%)d 4.43( 24.18%) 56. (0.00000) RY*(20) C 1 s( 6.42%)p 0.98( 6.28%)d13.60( 87.30%) 57. (0.00000) RY*(21) C 1 s( 6.42%)p 0.21( 1.34%)d14.37( 92.24%) 58. (0.00000) RY*(22) C 1 s( 1.65%)p 3.69( 6.10%)d55.85( 92.25%) 59. (0.00453) RY*( 1) O 2 s( 16.34%)p 5.00( 81.73%)d 0.12( 1.93%) -0.0000 0.0027 0.4039 -0.0165 -0.0025 0.0172 -0.6524 0.0174 -0.0069 0.0200 -0.6085 -0.1355 0.0461 -0.0000 -0.0000 -0.0000 -0.0000 0.0481 0.1038 -0.0000 -0.0000 -0.0000 -0.0000 0.0107 0.0700 0.0312 0.0133 60. (0.00341) RY*( 2) O 2 s( 0.00%)p 1.00( 98.24%)d 0.02( 1.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.9569 -0.2574 0.0223 0.0000 0.0000 -0.1126 -0.0271 0.0225 -0.0606 0.0000 0.0000 0.0000 0.0000 61. (0.00109) RY*( 3) O 2 s( 0.51%)p99.99( 82.86%)d32.53( 16.63%) 0.0000 0.0185 0.0673 0.0085 0.0129 0.0050 -0.2928 0.7431 -0.0162 0.0053 0.4269 -0.0241 -0.0873 0.0000 0.0000 0.0000 0.0000 0.2437 0.1119 0.0000 0.0000 0.0000 0.0000 -0.0842 -0.0278 0.2925 -0.0302 62. (0.00077) RY*( 4) O 2 s( 5.96%)p14.08( 83.96%)d 1.69( 10.08%) 0.0000 -0.0034 0.2361 0.0622 0.0021 0.0215 0.5070 0.2706 0.0587 -0.0259 -0.2310 -0.6694 0.0580 -0.0000 -0.0000 -0.0000 -0.0000 -0.0526 0.0456 -0.0000 -0.0000 -0.0000 -0.0000 -0.3091 -0.0049 0.0016 -0.0196 63. (0.00028) RY*( 5) O 2 s( 1.55%)p38.72( 59.98%)d24.84( 38.47%) 0.0000 0.0157 0.1140 0.0447 0.0160 -0.0108 0.4079 0.2958 0.0369 -0.0114 -0.4268 0.3978 -0.0625 -0.0000 -0.0000 -0.0000 -0.0000 0.4224 -0.2082 -0.0000 -0.0000 -0.0000 -0.0000 0.3738 0.1034 0.1116 -0.0067 64. (0.00016) RY*( 6) O 2 s( 53.62%)p 0.25( 13.50%)d 0.61( 32.88%) -0.0000 -0.0028 0.7003 0.2134 -0.0127 -0.0129 0.0814 0.0033 -0.1547 0.0339 0.3173 0.0478 0.0110 0.0000 0.0000 0.0000 0.0000 -0.1871 0.0113 0.0000 0.0000 0.0000 0.0000 0.3748 -0.2263 -0.3153 0.0513 65. (0.00015) RY*( 7) O 2 s( 0.00%)p 1.00( 37.18%)d 1.69( 62.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.1812 -0.5818 0.0223 0.0000 0.0000 -0.1989 -0.2813 0.6246 0.3454 0.0000 0.0000 0.0000 0.0000 66. (0.00010) RY*( 8) O 2 s( 0.00%)p 1.00( 7.35%)d12.61( 92.65%) 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 0.0261 0.0497 0.2614 -0.0445 0.0000 0.0000 -0.5539 -0.2315 -0.3802 0.6493 0.0000 0.0000 0.0000 0.0000 67. (0.00006) RY*( 9) O 2 s( 7.55%)p 7.95( 59.96%)d 4.31( 32.50%) 68. (0.00004) RY*(10) O 2 s( 14.43%)p 1.91( 27.50%)d 4.03( 58.07%) 69. (0.00004) RY*(11) O 2 s( 8.74%)p 3.19( 27.85%)d 7.26( 63.41%) 70. (0.00001) RY*(12) O 2 s( 78.00%)p 0.03( 2.66%)d 0.25( 19.34%) 71. (0.00001) RY*(13) O 2 s( 5.77%)p 8.51( 49.07%)d 7.83( 45.16%) 72. (0.00000) RY*(14) O 2 s( 0.80%)p 9.68( 7.70%)d99.99( 91.50%) 73. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 1.51%)d65.07( 98.49%) 74. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.37%)d71.85( 98.63%) 75. (0.00000) RY*(17) O 2 s( 99.77%)p 0.00( 0.15%)d 0.00( 0.09%) 76. (0.00001) RY*(18) O 2 s( 0.81%)p99.99( 95.77%)d 4.22( 3.42%) 77. (0.00000) RY*(19) O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 78. (0.00001) RY*(20) O 2 s( 5.30%)p 1.40( 7.41%)d16.46( 87.29%) 79. (0.00000) RY*(21) O 2 s( 0.00%)p 1.00( 54.68%)d 0.83( 45.32%) 80. (0.00000) RY*(22) O 2 s( 0.85%)p 0.55( 0.47%)d99.99( 98.68%) 81. (0.00679) RY*( 1) C 3 s( 0.44%)p99.99( 96.84%)d 6.16( 2.72%) 0.0000 0.0458 -0.0368 0.0246 -0.0189 -0.0256 -0.9794 -0.0345 0.0379 -0.0109 0.0601 0.0277 0.0371 -0.0000 -0.0000 -0.0000 -0.0000 -0.0038 0.0922 -0.0000 -0.0000 -0.0000 -0.0000 0.1239 -0.0501 0.0024 0.0286 82. (0.00394) RY*( 2) C 3 s( 0.35%)p99.99( 93.46%)d17.83( 6.19%) -0.0000 -0.0067 0.0524 0.0210 -0.0157 -0.0107 -0.0908 0.0172 0.0631 0.0124 -0.9581 0.0624 -0.0067 -0.0000 -0.0000 -0.0000 -0.0000 -0.0070 -0.0264 -0.0000 -0.0000 -0.0000 -0.0000 -0.1974 0.1416 0.0424 0.0192 83. (0.00173) RY*( 3) C 3 s( 16.63%)p 0.14( 2.33%)d 4.87( 81.04%) 0.0000 0.0145 0.3827 0.1389 0.0178 -0.0187 0.0078 -0.1236 0.0787 0.0007 0.0242 0.0090 0.0278 0.0000 0.0000 0.0000 0.0000 0.3674 -0.3409 0.0000 0.0000 0.0000 0.0000 0.2000 -0.0058 0.5288 0.4894 84. (0.00155) RY*( 4) C 3 s( 0.00%)p 1.00( 7.85%)d11.74( 92.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0176 -0.1812 0.2083 0.0441 0.0000 0.0000 0.8322 -0.0890 -0.4618 -0.0876 0.0000 0.0000 0.0000 0.0000 85. (0.00082) RY*( 5) C 3 s( 25.12%)p 0.21( 5.17%)d 2.77( 69.71%) -0.0000 -0.0014 0.4999 -0.0308 0.0198 -0.0107 0.0139 0.2030 -0.0595 0.0071 0.0173 -0.0791 0.0070 0.0000 0.0000 0.0000 0.0000 0.4318 0.6831 0.0000 0.0000 0.0000 0.0000 -0.1754 -0.0880 -0.0701 -0.0244 86. (0.00061) RY*( 6) C 3 s( 0.32%)p99.99( 33.47%)d99.99( 66.21%) -0.0000 0.0056 0.0308 0.0453 -0.0139 0.0001 0.0062 0.1976 -0.0969 0.0078 0.0749 0.4053 -0.3410 0.0000 0.0000 0.0000 0.0000 -0.0152 0.1455 0.0000 0.0000 0.0000 0.0000 0.2952 0.7434 0.0284 0.0072 87. (0.00052) RY*( 7) C 3 s( 0.00%)p 1.00( 1.88%)d52.26( 98.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.1306 -0.0408 0.0041 0.0000 0.0000 0.3988 -0.2333 0.8427 -0.2399 0.0000 0.0000 0.0000 0.0000 88. (0.00034) RY*( 8) C 3 s( 39.10%)p 0.42( 16.34%)d 1.14( 44.56%) 0.0000 -0.0004 0.6075 -0.1468 -0.0206 -0.0121 -0.0511 0.0126 0.0668 -0.0006 -0.0116 -0.3734 0.1282 -0.0000 -0.0000 -0.0000 -0.0000 -0.1707 -0.3329 -0.0000 -0.0000 -0.0000 -0.0000 0.2482 0.2304 -0.3020 -0.3158 89. (0.00032) RY*( 9) C 3 s( 0.00%)p 1.00( 88.70%)d 0.13( 11.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9262 -0.0977 0.1397 0.0000 0.0000 0.1555 -0.2778 -0.0409 -0.0997 0.0000 0.0000 0.0000 0.0000 90. (0.00014) RY*(10) C 3 s( 7.72%)p 3.81( 29.40%)d 8.14( 62.88%) -0.0000 0.0130 0.2529 -0.0721 -0.0887 -0.0052 -0.1130 -0.1258 0.0528 0.0129 0.2017 -0.0322 -0.4698 -0.0000 -0.0000 -0.0000 -0.0000 -0.2711 -0.1231 -0.0000 -0.0000 -0.0000 -0.0000 -0.7059 0.1070 0.1726 0.0251 91. (0.00011) RY*(11) C 3 s( 22.61%)p 0.17( 3.85%)d 3.25( 73.54%) -0.0000 -0.0066 -0.1374 0.4443 -0.0989 -0.0213 -0.0547 -0.1649 -0.0491 0.0108 0.0672 0.0016 -0.0288 0.0000 0.0000 0.0000 0.0000 0.6061 -0.3025 0.0000 0.0000 0.0000 0.0000 -0.2566 0.1830 -0.3569 -0.2233 92. (0.00008) RY*(12) C 3 s( 0.00%)p 1.00( 22.99%)d 3.35( 77.01%) 93. (0.00008) RY*(13) C 3 s( 17.38%)p 3.57( 62.08%)d 1.18( 20.54%) 94. (0.00003) RY*(14) C 3 s( 54.86%)p 0.38( 21.00%)d 0.44( 24.14%) 95. (0.00003) RY*(15) C 3 s( 10.76%)p 5.64( 60.66%)d 2.66( 28.58%) 96. (0.00002) RY*(16) C 3 s( 3.48%)p24.47( 85.17%)d 3.26( 11.35%) 97. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 99.20%)d 0.01( 0.80%) 98. (0.00000) RY*(18) C 3 s( 84.64%)p 0.12( 9.83%)d 0.07( 5.53%) 99. (0.00001) RY*(19) C 3 s( 12.83%)p 6.06( 77.67%)d 0.74( 9.50%) 100. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 65.67%)d 0.52( 34.33%) 101. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 13.75%)d 6.27( 86.25%) 102. (0.00000) RY*(22) C 3 s( 4.02%)p 0.67( 2.70%)d23.21( 93.28%) 103. (0.00479) RY*( 1) C 4 s( 0.20%)p99.99( 85.85%)d70.22( 13.95%) -0.0000 -0.0185 0.0405 -0.0019 -0.0007 -0.0041 -0.0865 0.0745 -0.0336 0.0220 -0.9085 0.1316 -0.0329 -0.0000 -0.0000 -0.0000 -0.0000 0.0165 0.0185 -0.0000 -0.0000 -0.0000 -0.0000 -0.1653 0.3260 0.0700 -0.0214 104. (0.00164) RY*( 2) C 4 s( 1.79%)p54.54( 97.52%)d 0.39( 0.69%) -0.0000 -0.0089 0.1331 -0.0094 0.0032 -0.0379 -0.9386 0.0911 0.2690 -0.0015 0.1070 -0.0135 -0.0241 -0.0000 -0.0000 -0.0000 -0.0000 0.0354 0.0133 -0.0000 -0.0000 -0.0000 -0.0000 -0.0670 -0.0020 0.0295 -0.0099 105. (0.00118) RY*( 3) C 4 s( 0.00%)p 1.00( 90.90%)d 0.10( 9.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.9024 0.2983 0.0734 0.0000 0.0000 0.0021 0.0707 0.2832 -0.0761 0.0000 0.0000 0.0000 0.0000 106. (0.00078) RY*( 4) C 4 s( 41.16%)p 0.30( 12.48%)d 1.13( 46.37%) 0.0000 -0.0024 0.6401 0.0187 -0.0379 -0.0024 0.1551 0.1225 -0.0222 0.0100 0.2248 -0.1653 -0.0851 0.0000 0.0000 0.0000 0.0000 -0.0631 -0.0179 0.0000 0.0000 0.0000 0.0000 -0.5302 0.3872 -0.1445 0.0864 107. (0.00043) RY*( 5) C 4 s( 9.45%)p 6.66( 62.93%)d 2.92( 27.62%) 0.0000 -0.0028 0.2783 -0.1292 0.0194 -0.0046 0.0496 -0.6758 0.2477 0.0096 -0.0727 0.2719 -0.1718 -0.0000 -0.0000 -0.0000 -0.0000 0.2828 -0.3836 -0.0000 -0.0000 -0.0000 -0.0000 -0.0758 -0.2035 0.0129 0.0419 108. (0.00040) RY*( 6) C 4 s( 0.00%)p 1.00( 11.11%)d 8.00( 88.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1518 0.2796 -0.0991 0.0000 0.0000 0.8343 0.4180 0.0745 -0.1127 0.0000 0.0000 0.0000 0.0000 109. (0.00025) RY*( 7) C 4 s( 37.47%)p 0.20( 7.63%)d 1.46( 54.89%) 0.0000 -0.0030 0.6066 -0.0700 0.0432 -0.0070 0.0131 0.0576 -0.0720 0.0201 -0.1321 0.0437 -0.2187 0.0000 0.0000 0.0000 0.0000 -0.3586 0.2098 0.0000 0.0000 0.0000 0.0000 0.5696 -0.2193 0.0406 -0.0467 110. (0.00019) RY*( 8) C 4 s( 0.00%)p 1.00( 25.75%)d 2.88( 74.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 -0.1135 -0.4930 -0.0326 0.0000 0.0000 -0.0107 0.0635 0.7750 -0.3712 0.0000 0.0000 0.0000 0.0000 111. (0.00018) RY*( 9) C 4 s( 21.52%)p 2.76( 59.30%)d 0.89( 19.18%) -0.0000 -0.0132 -0.0321 0.4609 0.0391 0.0014 -0.0856 -0.0927 -0.3061 0.0019 0.1292 0.6493 -0.2124 0.0000 0.0000 0.0000 0.0000 0.0497 0.3674 0.0000 0.0000 0.0000 0.0000 -0.1229 0.0081 -0.1850 0.0703 112. (0.00009) RY*(10) C 4 s( 30.06%)p 0.25( 7.48%)d 2.08( 62.47%) 113. (0.00008) RY*(11) C 4 s( 0.80%)p 4.07( 3.23%)d99.99( 95.97%) 114. (0.00004) RY*(12) C 4 s( 15.14%)p 2.11( 31.99%)d 3.49( 52.87%) 115. (0.00004) RY*(13) C 4 s( 9.82%)p 8.08( 79.32%)d 1.11( 10.86%) 116. (0.00001) RY*(14) C 4 s( 8.39%)p 6.19( 51.96%)d 4.73( 39.65%) 117. (0.00001) RY*(15) C 4 s( 17.54%)p 3.49( 61.16%)d 1.21( 21.30%) 118. (0.00002) RY*(16) C 4 s( 0.00%)p 1.00( 15.85%)d 5.31( 84.15%) 119. (0.00001) RY*(17) C 4 s( 22.94%)p 0.84( 19.35%)d 2.52( 57.70%) 120. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 1.60%)d61.53( 98.40%) 121. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 65.92%)d 0.52( 34.08%) 122. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 88.92%)d 0.12( 11.08%) 123. (0.00000) RY*(21) C 4 s( 83.37%)p 0.19( 15.64%)d 0.01( 0.99%) 124. (0.00000) RY*(22) C 4 s( 0.50%)p 8.69( 4.31%)d99.99( 95.19%) 125. (0.00637) RY*( 1) C 5 s( 0.29%)p99.99( 91.76%)d26.99( 7.95%) -0.0000 0.0195 0.0494 -0.0088 -0.0065 -0.0271 0.9151 -0.0160 0.0181 -0.0144 0.2802 0.0119 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0481 0.2205 0.0000 -0.0000 0.0000 0.0000 -0.0375 0.1622 -0.0278 0.0086 126. (0.00340) RY*( 2) C 5 s( 0.28%)p99.99( 97.53%)d 7.68( 2.19%) -0.0000 0.0103 -0.0026 0.0514 -0.0097 -0.0258 -0.3132 -0.0626 0.0549 0.0257 0.9205 -0.1396 -0.0455 0.0000 0.0000 0.0000 0.0000 -0.0826 0.0267 -0.0000 0.0000 -0.0000 -0.0000 -0.0263 0.0954 -0.0596 0.0317 127. (0.00081) RY*( 3) C 5 s( 0.00%)p 1.00( 62.37%)d 0.60( 37.63%) 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 0.0037 0.7643 0.1922 0.0505 -0.0000 0.0000 0.1973 -0.2920 0.4669 0.1847 -0.0000 0.0000 -0.0000 -0.0000 128. (0.00075) RY*( 4) C 5 s( 62.95%)p 0.10( 6.40%)d 0.49( 30.65%) -0.0000 0.0062 0.7861 -0.1047 0.0217 -0.0168 -0.1313 0.0272 0.1775 0.0023 -0.0873 0.0749 -0.0311 -0.0000 -0.0000 -0.0000 -0.0000 -0.3593 0.2546 0.0000 -0.0000 0.0000 0.0000 -0.2847 0.1237 0.0978 -0.0818 129. (0.00051) RY*( 5) C 5 s( 5.40%)p 6.73( 36.33%)d10.80( 58.27%) -0.0000 0.0049 0.2109 0.0937 -0.0262 -0.0151 0.0506 -0.1995 0.2173 0.0014 0.1039 0.3344 -0.3884 0.0000 0.0000 0.0000 0.0000 0.1136 0.0959 -0.0000 0.0000 -0.0000 -0.0000 0.4761 -0.5697 0.0853 -0.0463 130. (0.00045) RY*( 6) C 5 s( 0.00%)p 1.00( 6.32%)d14.82( 93.68%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0044 0.2084 0.1052 0.0933 -0.0000 0.0000 0.6733 0.0852 -0.4044 -0.5592 0.0000 -0.0000 0.0000 0.0000 131. (0.00033) RY*( 7) C 5 s( 19.37%)p 0.25( 4.83%)d 3.91( 75.80%) -0.0000 0.0096 0.4164 0.1249 0.0680 -0.0263 0.0942 0.0735 -0.0140 0.0074 0.1180 -0.0286 0.1353 -0.0000 -0.0000 -0.0000 -0.0000 0.6614 -0.4915 0.0000 -0.0000 0.0000 0.0000 -0.1520 0.0242 0.1969 -0.1286 132. (0.00024) RY*( 8) C 5 s( 0.47%)p99.99( 93.59%)d12.65( 5.94%) -0.0000 -0.0115 -0.0117 0.0609 -0.0269 0.0085 0.0123 0.9014 0.2111 -0.0062 0.0316 0.0604 -0.2718 -0.0000 -0.0000 -0.0000 -0.0000 -0.0564 -0.1064 0.0000 -0.0000 0.0000 0.0000 0.1647 0.0912 -0.0905 0.0354 133. (0.00015) RY*( 9) C 5 s( 22.56%)p 1.13( 25.47%)d 2.30( 51.96%) 0.0000 -0.0221 0.0602 0.4680 -0.0500 0.0049 0.0213 0.0114 0.0797 0.0142 0.0158 0.3661 0.3366 -0.0000 -0.0000 -0.0000 -0.0000 -0.0865 -0.0969 0.0000 -0.0000 0.0000 0.0000 -0.2547 -0.2330 -0.5808 0.2152 134. (0.00011) RY*(10) C 5 s( 0.00%)p 1.00( 56.17%)d 0.78( 43.83%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0008 0.5424 -0.5144 0.0531 0.0000 -0.0000 -0.3737 0.5036 -0.1494 -0.1509 0.0000 -0.0000 0.0000 0.0000 135. (0.00006) RY*(11) C 5 s( 47.31%)p 0.20( 9.35%)d 0.92( 43.34%) 136. (0.00006) RY*(12) C 5 s( 11.04%)p 2.75( 30.32%)d 5.31( 58.65%) 137. (0.00003) RY*(13) C 5 s( 10.53%)p 3.29( 34.65%)d 5.21( 54.82%) 138. (0.00001) RY*(14) C 5 s( 20.63%)p 1.15( 23.62%)d 2.70( 55.75%) 139. (0.00001) RY*(15) C 5 s( 4.63%)p15.99( 74.11%)d 4.59( 21.25%) 140. (0.00000) RY*(16) C 5 s( 92.85%)p 0.05( 4.61%)d 0.03( 2.54%) 141. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 16.74%)d 4.97( 83.26%) 142. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 2.49%)d39.08( 97.51%) 143. (0.00001) RY*(19) C 5 s( 0.00%)p 1.00( 56.59%)d 0.77( 43.41%) 144. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 145. (0.00001) RY*(21) C 5 s( 1.15%)p58.32( 67.34%)d27.28( 31.50%) 146. (0.00000) RY*(22) C 5 s( 0.65%)p 0.36( 0.23%)d99.99( 99.12%) 147. (0.00740) RY*( 1) C 6 s( 3.68%)p24.47( 90.13%)d 1.68( 6.19%) -0.0000 -0.0066 0.1909 0.0097 0.0159 0.0082 -0.9376 0.0262 -0.0126 -0.0133 0.1426 -0.0038 0.0254 -0.0000 -0.0000 -0.0000 -0.0000 -0.0836 0.2143 -0.0000 0.0000 0.0000 -0.0000 -0.0481 0.0090 0.0747 -0.0319 148. (0.00378) RY*( 2) C 6 s( 0.03%)p99.99( 91.82%)d99.99( 8.15%) -0.0000 0.0045 -0.0089 0.0073 0.0103 -0.0122 -0.1607 0.0119 0.0489 -0.0152 -0.9408 0.0332 0.0569 -0.0000 -0.0000 -0.0000 -0.0000 0.0090 -0.0849 -0.0000 0.0000 0.0000 -0.0000 -0.1410 0.2211 -0.0721 0.0171 149. (0.00118) RY*( 3) C 6 s( 66.80%)p 0.10( 6.82%)d 0.39( 26.38%) 0.0000 0.0058 0.8160 -0.0456 0.0015 -0.0095 0.2056 -0.1242 -0.0591 0.0060 0.0642 -0.0051 -0.0526 -0.0000 -0.0000 -0.0000 -0.0000 -0.1632 -0.0146 -0.0000 0.0000 0.0000 -0.0000 -0.4410 0.2054 -0.0135 0.0086 150. (0.00105) RY*( 4) C 6 s( 0.00%)p 1.00( 77.08%)d 0.30( 22.92%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0139 0.8684 0.0347 0.1235 0.0000 -0.0000 0.2673 -0.1072 -0.3452 0.1648 0.0000 -0.0000 0.0000 -0.0000 151. (0.00064) RY*( 5) C 6 s( 11.74%)p 1.65( 19.40%)d 5.86( 68.85%) -0.0000 0.0072 0.3400 0.0206 -0.0373 -0.0050 -0.0821 -0.2111 0.2134 -0.0038 -0.0552 -0.2036 0.2295 0.0000 -0.0000 -0.0000 -0.0000 0.6191 -0.3641 0.0000 -0.0000 -0.0000 0.0000 0.2098 -0.3321 0.1184 -0.0654 152. (0.00058) RY*( 6) C 6 s( 3.66%)p 5.77( 21.13%)d20.54( 75.21%) -0.0000 -0.0031 0.1909 0.0032 -0.0117 -0.0125 0.0833 -0.1437 -0.0352 -0.0067 -0.1896 -0.1369 0.3572 -0.0000 -0.0000 -0.0000 -0.0000 -0.5948 0.1763 -0.0000 0.0000 0.0000 -0.0000 0.3580 -0.4862 -0.0250 0.0449 153. (0.00041) RY*( 7) C 6 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0053 0.0261 -0.0371 0.0263 -0.0000 0.0000 0.3945 0.4056 0.5452 0.6163 0.0000 -0.0000 0.0000 -0.0000 154. (0.00023) RY*( 8) C 6 s( 0.00%)p 1.00( 11.63%)d 7.60( 88.37%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0032 0.1388 -0.3109 0.0188 -0.0000 0.0000 -0.7028 -0.3192 0.1284 0.5210 0.0000 -0.0000 0.0000 -0.0000 155. (0.00024) RY*( 9) C 6 s( 15.92%)p 3.03( 48.22%)d 2.25( 35.86%) 0.0000 0.0099 0.2447 0.3142 -0.0227 0.0064 0.1284 0.3268 0.0182 0.0053 -0.1160 0.5858 -0.0435 0.0000 0.0000 0.0000 0.0000 0.2264 0.4221 0.0000 -0.0000 -0.0000 0.0000 0.1987 -0.1307 0.2370 -0.1283 156. (0.00013) RY*(10) C 6 s( 15.36%)p 0.09( 1.44%)d 5.42( 83.20%) -0.0000 -0.0251 0.0481 0.3791 -0.0832 0.0098 -0.0295 0.0569 -0.0059 -0.0069 0.0221 -0.0765 -0.0610 -0.0000 -0.0000 -0.0000 -0.0000 0.1735 0.1658 -0.0000 0.0000 0.0000 -0.0000 -0.1039 -0.2018 -0.8371 0.1488 157. (0.00010) RY*(11) C 6 s( 4.68%)p11.25( 52.67%)d 9.11( 42.64%) 158. (0.00007) RY*(12) C 6 s( 7.56%)p 7.69( 58.11%)d 4.54( 34.33%) 159. (0.00003) RY*(13) C 6 s( 3.00%)p10.24( 30.70%)d22.11( 66.30%) 160. (0.00004) RY*(14) C 6 s( 28.41%)p 1.56( 44.42%)d 0.96( 27.18%) 161. (0.00001) RY*(15) C 6 s( 8.79%)p 8.93( 78.46%)d 1.45( 12.75%) 162. (0.00002) RY*(16) C 6 s( 33.39%)p 1.44( 47.97%)d 0.56( 18.64%) 163. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 164. (0.00000) RY*(18) C 6 s( 88.94%)p 0.08( 6.95%)d 0.05( 4.11%) 165. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 166. (0.00001) RY*(20) C 6 s( 0.00%)p 1.00( 89.72%)d 0.11( 10.28%) 167. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 5.89%)d15.99( 94.11%) 168. (0.00000) RY*(22) C 6 s( 8.16%)p 0.23( 1.84%)d11.03( 90.00%) 169. (0.00605) RY*( 1) C 7 s( 0.05%)p99.99( 91.14%)d99.99( 8.82%) -0.0000 0.0180 0.0077 -0.0045 -0.0078 0.0027 0.1648 -0.0042 0.0100 0.0278 -0.9380 -0.0591 -0.0062 -0.0000 -0.0000 -0.0000 -0.0000 -0.0130 0.0212 -0.0000 -0.0000 -0.0000 -0.0000 0.0632 -0.2881 -0.0233 0.0058 170. (0.00228) RY*( 2) C 7 s( 0.35%)p99.99( 97.02%)d 7.48( 2.63%) 0.0000 0.0132 0.0402 0.0415 -0.0018 -0.0375 -0.9566 -0.1359 0.0895 0.0054 -0.1399 -0.0574 -0.0663 -0.0000 -0.0000 -0.0000 -0.0000 0.0563 -0.0984 -0.0000 -0.0000 -0.0000 -0.0000 0.0861 -0.0587 -0.0492 0.0117 171. (0.00077) RY*( 3) C 7 s( 26.88%)p 0.42( 11.29%)d 2.30( 61.83%) -0.0000 0.0012 0.5097 -0.0604 0.0737 0.0052 0.1032 -0.1373 -0.1721 0.0013 0.2053 -0.0660 -0.0850 0.0000 0.0000 0.0000 0.0000 0.0211 -0.1588 0.0000 0.0000 0.0000 0.0000 0.6150 -0.4625 -0.0083 -0.0185 172. (0.00068) RY*( 4) C 7 s( 0.00%)p 1.00( 44.33%)d 1.26( 55.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.6256 -0.2061 0.0971 0.0000 0.0000 0.4432 0.1569 -0.5358 0.2205 0.0000 0.0000 0.0000 0.0000 173. (0.00057) RY*( 5) C 7 s( 0.00%)p 1.00( 32.77%)d 2.05( 67.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 -0.5695 0.0545 -0.0105 0.0000 0.0000 0.7436 0.3441 0.0304 0.0059 0.0000 0.0000 0.0000 0.0000 174. (0.00043) RY*( 6) C 7 s( 24.00%)p 1.38( 33.12%)d 1.79( 42.88%) -0.0000 0.0118 0.4884 0.0294 -0.0222 -0.0091 -0.0690 0.3773 0.4090 0.0140 -0.0184 -0.0203 -0.1256 0.0000 0.0000 0.0000 0.0000 -0.2754 0.4972 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0727 0.2675 -0.1694 175. (0.00021) RY*( 7) C 7 s( 11.33%)p 4.31( 48.79%)d 3.52( 39.88%) -0.0000 0.0117 0.2465 0.1998 0.1115 -0.0201 -0.0346 0.2393 -0.5359 0.0143 -0.0719 -0.2979 -0.2184 -0.0000 -0.0000 -0.0000 -0.0000 0.5104 0.0304 -0.0000 -0.0000 -0.0000 -0.0000 -0.2069 0.1763 0.1772 -0.1791 176. (0.00015) RY*( 8) C 7 s( 26.77%)p 0.70( 18.72%)d 2.04( 54.51%) 0.0000 -0.0192 -0.1817 0.4796 -0.0658 -0.0095 -0.0162 0.3963 -0.0858 -0.0183 -0.0085 0.1300 -0.0714 0.0000 0.0000 0.0000 0.0000 0.0353 0.2420 0.0000 0.0000 0.0000 0.0000 0.4347 0.1264 -0.4996 0.1754 177. (0.00013) RY*( 9) C 7 s( 0.00%)p 1.00( 31.87%)d 2.14( 68.13%) 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 -0.0077 0.4826 0.2256 0.1867 0.0000 0.0000 0.1624 0.3739 0.5808 -0.4216 0.0000 0.0000 0.0000 0.0000 178. (0.00011) RY*(10) C 7 s( 19.68%)p 2.75( 54.10%)d 1.33( 26.22%) 0.0000 -0.0137 0.3910 0.0146 -0.2085 -0.0056 0.0378 -0.0538 0.0995 0.0065 -0.0437 0.6742 -0.2651 0.0000 0.0000 0.0000 0.0000 0.2822 -0.1510 0.0000 0.0000 0.0000 0.0000 -0.2978 -0.0182 -0.2047 0.1697 179. (0.00007) RY*(11) C 7 s( 43.04%)p 0.38( 16.26%)d 0.95( 40.70%) 180. (0.00007) RY*(12) C 7 s( 12.86%)p 1.72( 22.14%)d 5.05( 65.00%) 181. (0.00001) RY*(13) C 7 s( 16.53%)p 3.98( 65.79%)d 1.07( 17.69%) 182. (0.00002) RY*(14) C 7 s( 2.32%)p15.21( 35.33%)d26.85( 62.35%) 183. (0.00001) RY*(15) C 7 s( 11.29%)p 7.68( 86.67%)d 0.18( 2.04%) 184. (0.00001) RY*(16) C 7 s( 0.00%)p 1.00( 2.76%)d35.24( 97.24%) 185. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 87.05%)d 0.15( 12.95%) 186. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 3.19%)d30.30( 96.81%) 187. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 188. (0.00001) RY*(20) C 7 s( 11.22%)p 1.33( 14.93%)d 6.58( 73.85%) 189. (0.00001) RY*(21) C 7 s( 88.77%)p 0.03( 2.61%)d 0.10( 8.63%) 190. (0.00000) RY*(22) C 7 s( 5.06%)p 0.44( 2.23%)d18.34( 92.72%) 191. (0.00621) RY*( 1) C 8 s( 0.13%)p99.99( 89.71%)d81.06( 10.16%) 0.0000 0.0177 0.0215 0.0218 0.0012 0.0202 -0.9168 0.0518 0.0006 0.0190 -0.2219 0.0295 -0.0545 -0.0000 -0.0000 -0.0000 -0.0000 -0.1375 0.2059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0710 0.1663 -0.0830 0.0270 192. (0.00291) RY*( 2) C 8 s( 1.67%)p57.58( 96.13%)d 1.32( 2.20%) 0.0000 0.0097 0.1288 0.0011 -0.0047 0.0284 0.2571 -0.0788 -0.0787 -0.0352 -0.9288 0.1116 0.0748 -0.0000 -0.0000 -0.0000 -0.0000 -0.0058 0.0138 -0.0000 -0.0000 -0.0000 -0.0000 -0.0816 0.1203 -0.0243 0.0074 193. (0.00087) RY*( 3) C 8 s( 55.73%)p 0.16( 8.81%)d 0.64( 35.46%) -0.0000 0.0021 0.7461 0.0121 0.0218 0.0167 0.1313 0.0822 -0.1507 0.0002 0.1704 -0.1092 -0.0084 0.0000 0.0000 0.0000 0.0000 -0.4513 0.2528 0.0000 0.0000 0.0000 0.0000 -0.2787 0.0671 0.0420 -0.0555 194. (0.00087) RY*( 4) C 8 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.9086 0.1590 0.0930 0.0000 0.0000 -0.3004 0.0784 -0.2088 0.0196 0.0000 0.0000 0.0000 0.0000 195. (0.00041) RY*( 5) C 8 s( 1.71%)p19.48( 33.38%)d37.89( 64.91%) -0.0000 -0.0145 0.1097 0.0673 0.0187 0.0027 -0.0655 0.1172 -0.1120 -0.0061 -0.0931 -0.3096 0.4457 -0.0000 -0.0000 -0.0000 -0.0000 -0.0768 0.0456 -0.0000 -0.0000 -0.0000 -0.0000 0.3448 -0.5557 -0.4232 0.1852 196. (0.00037) RY*( 6) C 8 s( 0.00%)p 1.00( 13.43%)d 6.45( 86.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.2096 -0.2353 0.1871 0.0000 0.0000 0.0628 -0.5153 0.5799 0.5099 0.0000 0.0000 0.0000 0.0000 197. (0.00017) RY*( 7) C 8 s( 20.41%)p 1.28( 26.03%)d 2.62( 53.56%) -0.0000 0.0042 0.4183 0.1503 -0.0807 0.0227 -0.1087 0.1327 -0.1311 -0.0048 -0.0469 -0.3090 -0.3399 0.0000 0.0000 0.0000 0.0000 0.7092 -0.1635 0.0000 0.0000 0.0000 0.0000 -0.0326 -0.0586 0.0143 0.0337 198. (0.00016) RY*( 8) C 8 s( 0.00%)p 1.00( 11.59%)d 7.62( 88.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.2457 0.2304 0.0442 0.0000 0.0000 0.8576 -0.2562 -0.0897 -0.2735 0.0000 0.0000 0.0000 0.0000 199. (0.00012) RY*( 9) C 8 s( 39.22%)p 0.53( 20.91%)d 1.02( 39.86%) 0.0000 0.0078 -0.3510 0.5184 0.0145 -0.0041 0.0268 0.3751 -0.1058 -0.0217 -0.0701 -0.2198 0.0528 -0.0000 -0.0000 -0.0000 -0.0000 -0.1077 -0.0251 -0.0000 -0.0000 -0.0000 -0.0000 -0.5453 -0.2189 0.1542 -0.1316 200. (0.00010) RY*(10) C 8 s( 1.77%)p 8.58( 15.15%)d47.03( 83.08%) 0.0000 0.0322 0.0734 0.0782 -0.0716 0.0095 -0.1164 0.0564 -0.3227 0.0189 -0.0599 0.0850 0.1392 0.0000 0.0000 0.0000 0.0000 -0.0514 -0.0121 0.0000 0.0000 0.0000 0.0000 0.4577 -0.1639 0.7046 -0.3087 201. (0.00005) RY*(11) C 8 s( 34.82%)p 0.81( 28.07%)d 1.07( 37.11%) 202. (0.00003) RY*(12) C 8 s( 2.59%)p22.64( 58.72%)d14.92( 38.69%) 203. (0.00002) RY*(13) C 8 s( 10.18%)p 6.43( 65.46%)d 2.39( 24.37%) 204. (0.00001) RY*(14) C 8 s( 0.66%)p99.99( 72.74%)d40.08( 26.60%) 205. (0.00002) RY*(15) C 8 s( 0.00%)p 1.00( 91.60%)d 0.09( 8.40%) 206. (0.00001) RY*(16) C 8 s( 10.08%)p 1.80( 18.11%)d 7.13( 71.81%) 207. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 93.83%)d 0.07( 6.17%) 208. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 209. (0.00000) RY*(19) C 8 s( 95.05%)p 0.03( 3.10%)d 0.02( 1.85%) 210. (0.00001) RY*(20) C 8 s( 24.90%)p 2.44( 60.79%)d 0.57( 14.30%) 211. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 2.96%)d32.76( 97.04%) 212. (0.00000) RY*(22) C 8 s( 1.20%)p 2.55( 3.05%)d79.99( 95.75%) 213. (0.00094) RY*( 1) H 9 s( 99.84%)p 0.00( 0.16%) -0.0024 0.9992 -0.0001 0.0403 0.0047 0.0000 214. (0.00022) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 215. (0.00014) RY*( 3) H 9 s( 90.93%)p 0.10( 9.07%) 0.0053 0.0098 0.9535 -0.2166 -0.2092 0.0000 216. (0.00004) RY*( 4) H 9 s( 4.18%)p22.92( 95.82%) 217. (0.00004) RY*( 5) H 9 s( 5.10%)p18.62( 94.90%) 218. (0.00101) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0025 0.9999 0.0010 -0.0136 0.0071 0.0000 219. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 220. (0.00017) RY*( 3) H 10 s( 89.50%)p 0.12( 10.50%) 0.0060 0.0021 0.9460 0.0538 -0.3196 0.0000 221. (0.00006) RY*( 4) H 10 s( 2.56%)p38.12( 97.44%) 222. (0.00003) RY*( 5) H 10 s( 8.01%)p11.48( 91.99%) 223. (0.01200) RY*( 1) C 11 s( 16.18%)p 5.17( 83.58%)d 0.01( 0.24%) -0.0000 0.0558 0.3966 0.0236 -0.0295 0.0771 0.8444 -0.0340 0.0389 0.0219 0.3358 -0.0223 0.0213 0.0000 -0.0000 -0.0000 0.0000 -0.0174 0.0091 -0.0000 -0.0000 -0.0000 0.0000 0.0424 -0.0055 0.0072 0.0126 224. (0.00420) RY*( 2) C 11 s( 45.91%)p 0.30( 13.99%)d 0.87( 40.11%) -0.0000 -0.0005 0.6669 -0.1192 -0.0091 0.0157 -0.2300 -0.1964 0.0203 0.0565 -0.1414 0.1443 0.0612 -0.0000 0.0000 0.0000 -0.0000 0.4129 -0.0104 0.0000 0.0000 0.0000 -0.0000 -0.4734 0.0725 -0.0088 -0.0330 225. (0.00220) RY*( 3) C 11 s( 4.62%)p18.13( 83.76%)d 2.51( 11.62%) 0.0000 0.0081 0.1697 0.1316 -0.0052 0.0312 0.2343 0.2125 0.1425 0.0229 -0.8256 0.1322 0.1292 0.0000 0.0000 0.0000 -0.0000 -0.3355 -0.0081 0.0000 0.0000 0.0000 -0.0000 0.0167 -0.0361 0.0272 0.0357 226. (0.00128) RY*( 4) C 11 s( 0.00%)p 1.00( 6.79%)d13.73( 93.21%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0240 -0.0303 -0.2166 -0.1396 0.0000 0.0000 0.8781 0.3722 -0.1029 -0.1088 0.0000 -0.0000 0.0000 -0.0000 227. (0.00029) RY*( 5) C 11 s( 27.22%)p 1.71( 46.66%)d 0.96( 26.12%) 0.0000 -0.0108 0.5167 -0.0272 0.0660 0.0213 -0.3604 0.4384 0.1352 0.0089 0.2578 -0.2379 -0.0509 0.0000 0.0000 0.0000 -0.0000 -0.3604 -0.0859 0.0000 0.0000 0.0000 -0.0000 0.2420 -0.0403 0.1241 0.2198 228. (0.00017) RY*( 6) C 11 s( 6.39%)p11.68( 74.66%)d 2.97( 18.95%) 0.0000 -0.0026 -0.0395 0.1778 -0.1753 -0.0027 -0.0597 0.2329 -0.1975 -0.0039 0.2110 0.2025 0.7512 -0.0000 -0.0000 -0.0000 0.0000 -0.0833 -0.2669 -0.0000 -0.0000 -0.0000 0.0000 -0.1633 -0.2034 -0.1561 -0.1374 229. (0.00018) RY*( 7) C 11 s( 0.00%)p 1.00( 91.58%)d 0.09( 8.42%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0300 0.9113 0.1439 -0.2524 -0.0000 -0.0000 -0.0265 0.0078 -0.1989 -0.2094 0.0000 -0.0000 0.0000 -0.0000 230. (0.00013) RY*( 8) C 11 s( 9.21%)p 5.29( 48.72%)d 4.57( 42.07%) 0.0000 0.0010 0.2087 -0.0892 -0.2013 0.0068 -0.0367 -0.1254 -0.6219 0.0057 -0.1244 -0.2290 -0.1241 0.0000 0.0000 0.0000 -0.0000 -0.2090 -0.1067 0.0000 0.0000 0.0000 -0.0000 0.2102 0.2689 -0.3072 -0.3934 231. (0.00004) RY*( 9) C 11 s( 40.93%)p 1.15( 46.92%)d 0.30( 12.15%) 232. (0.00000) RY*(10) C 11 s( 63.26%)p 0.00( 0.28%)d 0.58( 36.47%) 233. (0.00000) RY*(11) C 11 s( 0.00%)p 1.00( 93.85%)d 0.07( 6.15%) 234. (0.00001) RY*(12) C 11 s( 25.99%)p 1.06( 27.63%)d 1.78( 46.38%) 235. (0.00000) RY*(13) C 11 s( 4.68%)p19.77( 92.49%)d 0.60( 2.83%) 236. (0.00001) RY*(14) C 11 s( 0.82%)p10.84( 8.94%)d99.99( 90.23%) 237. (0.00000) RY*(15) C 11 s( 46.66%)p 0.64( 29.74%)d 0.51( 23.60%) 238. (0.00000) RY*(16) C 11 s( 0.00%)p 1.00( 1.16%)d85.37( 98.84%) 239. (0.00000) RY*(17) C 11 s( 0.00%)p 1.00( 4.54%)d21.05( 95.46%) 240. (0.00000) RY*(18) C 11 s( 0.00%)p 1.00( 4.45%)d21.48( 95.55%) 241. (0.00001) RY*(19) C 11 s( 4.12%)p 3.07( 12.66%)d20.19( 83.22%) 242. (0.00000) RY*(20) C 11 s( 0.80%)p18.54( 14.80%)d99.99( 84.41%) 243. (0.00000) RY*(21) C 11 s( 0.00%)p 1.00( 97.77%)d 0.02( 2.23%) 244. (0.00001) RY*(22) C 11 s( 2.89%)p 5.44( 15.71%)d28.18( 81.40%) 245. (0.00430) RY*( 1) O 12 s( 0.74%)p99.99( 96.79%)d 3.36( 2.48%) -0.0000 -0.0000 0.0335 0.0791 0.0009 0.0086 -0.4096 0.0230 0.0039 -0.0195 0.8935 0.0221 -0.0132 0.0000 -0.0000 0.0000 -0.0000 -0.0733 0.1046 -0.0000 -0.0000 -0.0000 -0.0000 0.0231 -0.0883 0.0096 -0.0027 246. (0.00080) RY*( 2) O 12 s( 0.00%)p 1.00( 88.63%)d 0.13( 11.37%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0039 0.9323 -0.1046 0.0783 -0.0000 0.0000 -0.0595 0.1458 -0.2700 0.1267 -0.0000 -0.0000 0.0000 0.0000 247. (0.00078) RY*( 3) O 12 s( 78.61%)p 0.25( 19.31%)d 0.03( 2.08%) -0.0000 0.0057 0.8861 0.0261 -0.0152 -0.0235 0.1663 0.3167 0.0838 -0.0157 0.0134 0.2386 -0.0126 0.0000 -0.0000 0.0000 -0.0000 -0.1059 -0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.0586 -0.0662 0.0408 248. (0.00014) RY*( 4) O 12 s( 10.09%)p 6.63( 66.90%)d 2.28( 23.02%) 0.0000 0.0139 0.1491 0.2800 0.0079 -0.0404 -0.7103 -0.1570 0.0225 -0.0014 -0.3237 0.1814 0.0037 0.0000 -0.0000 0.0000 -0.0000 0.0435 -0.0892 -0.0000 -0.0000 -0.0000 -0.0000 -0.4411 0.0856 0.1356 0.0038 249. (0.00009) RY*( 5) O 12 s( 12.26%)p 1.91( 23.41%)d 5.25( 64.33%) 250. (0.00006) RY*( 6) O 12 s( 3.67%)p 7.71( 28.33%)d18.51( 67.99%) 251. (0.00003) RY*( 7) O 12 s( 7.61%)p 9.10( 69.28%)d 3.04( 23.11%) 252. (0.00001) RY*( 8) O 12 s( 9.66%)p 8.72( 84.28%)d 0.63( 6.06%) 253. (0.00000) RY*( 9) O 12 s( 4.33%)p21.83( 94.53%)d 0.26( 1.14%) 254. (0.00001) RY*(10) O 12 s( 0.00%)p 1.00( 10.71%)d 8.34( 89.29%) 255. (0.00001) RY*(11) O 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 256. (0.00000) RY*(12) O 12 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 257. (0.00000) RY*(13) O 12 s( 31.92%)p 2.11( 67.35%)d 0.02( 0.74%) 258. (0.00000) RY*(14) O 12 s( 0.34%)p 3.38( 1.15%)d99.99( 98.51%) 259. (0.00001) RY*(15) O 12 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 260. (0.00000) RY*(16) O 12 s( 0.00%)p 1.00( 1.53%)d64.21( 98.47%) 261. (0.00000) RY*(17) O 12 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 262. (0.00000) RY*(18) O 12 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 263. (0.00000) RY*(19) O 12 s( 35.52%)p 0.84( 29.82%)d 0.98( 34.66%) 264. (0.00000) RY*(20) O 12 s( 0.40%)p 3.85( 1.54%)d99.99( 98.06%) 265. (0.00001) RY*(21) O 12 s( 4.65%)p 3.83( 17.83%)d16.66( 77.51%) 266. (0.00000) RY*(22) O 12 s( 0.21%)p 1.65( 0.34%)d99.99( 99.46%) 267. (0.00265) RY*( 1) H 13 s( 98.59%)p 0.01( 1.41%) -0.0084 0.9929 0.0036 0.1039 -0.0578 0.0000 268. (0.00014) RY*( 2) H 13 s( 81.97%)p 0.22( 18.03%) 0.0054 -0.0537 0.9038 0.3411 -0.2529 0.0000 269. (0.00009) RY*( 3) H 13 s( 19.25%)p 4.19( 80.75%) 270. (0.00008) RY*( 4) H 13 s( 0.00%)p 1.00(100.00%) 271. (0.00004) RY*( 5) H 13 s( 0.25%)p99.99( 99.75%) 272. (0.00135) RY*( 1) H 14 s( 97.91%)p 0.02( 2.09%) -0.0027 0.9895 0.0012 -0.0671 0.1281 0.0000 273. (0.00019) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 274. (0.00018) RY*( 3) H 14 s( 85.27%)p 0.17( 14.73%) 0.0074 -0.0059 0.9234 0.3238 0.2061 0.0000 275. (0.00005) RY*( 4) H 14 s( 6.51%)p14.35( 93.49%) 276. (0.00003) RY*( 5) H 14 s( 10.35%)p 8.66( 89.65%) 277. (0.00085) RY*( 1) H 15 s( 99.02%)p 0.01( 0.98%) -0.0015 0.9951 0.0023 0.0988 -0.0018 0.0000 278. (0.00025) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 279. (0.00015) RY*( 3) H 15 s( 95.83%)p 0.04( 4.17%) 0.0033 -0.0108 0.9789 0.0896 0.1834 0.0000 280. (0.00006) RY*( 4) H 15 s( 4.38%)p21.84( 95.62%) 281. (0.00004) RY*( 5) H 15 s( 0.81%)p99.99( 99.19%) 282. (0.00034) RY*( 1) H 16 s( 93.87%)p 0.07( 6.13%) -0.0000 0.9677 0.0477 0.0900 0.2307 0.0000 283. (0.00016) RY*( 2) H 16 s( 67.36%)p 0.48( 32.64%) -0.0093 -0.1547 0.8060 0.4919 0.2905 0.0000 284. (0.00012) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 285. (0.00006) RY*( 4) H 16 s( 34.65%)p 1.89( 65.35%) 286. (0.00002) RY*( 5) H 16 s( 4.18%)p22.93( 95.82%) 287. (0.00140) RY*( 1) H 17 s( 97.18%)p 0.03( 2.82%) 0.0022 0.9858 0.0048 -0.0511 0.1123 -0.1138 288. (0.00021) RY*( 2) H 17 s( 46.28%)p 1.16( 53.72%) -0.0022 -0.0541 0.6781 -0.6922 0.2230 0.0909 289. (0.00010) RY*( 3) H 17 s( 7.98%)p11.53( 92.02%) -0.0085 -0.1287 0.2514 0.3021 0.4618 -0.7846 290. (0.00008) RY*( 4) H 17 s( 47.77%)p 1.09( 52.23%) 291. (0.00004) RY*( 5) H 17 s( 0.83%)p99.99( 99.17%) 292. (0.00140) RY*( 1) H 18 s( 97.18%)p 0.03( 2.82%) 0.0022 0.9858 0.0048 -0.0511 0.1123 0.1138 293. (0.00021) RY*( 2) H 18 s( 46.28%)p 1.16( 53.72%) -0.0022 -0.0541 0.6781 -0.6922 0.2230 -0.0909 294. (0.00010) RY*( 3) H 18 s( 7.98%)p11.53( 92.02%) -0.0085 -0.1287 0.2514 0.3021 0.4618 0.7846 295. (0.00008) RY*( 4) H 18 s( 47.77%)p 1.09( 52.23%) 296. (0.00004) RY*( 5) H 18 s( 0.83%)p99.99( 99.17%) 297. (0.00973) BD*( 1) C 1 - O 2 ( 68.76%) 0.8292* C 1 s( 21.69%)p 3.60( 78.17%)d 0.01( 0.14%) 0.0001 0.4640 -0.0404 -0.0012 -0.0008 0.0565 0.0253 -0.0072 0.0001 -0.8804 0.0512 0.0073 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0303 -0.0087 -0.0192 -0.0046 ( 31.24%) -0.5589* O 2 s( 28.42%)p 2.51( 71.35%)d 0.01( 0.22%) -0.0001 0.5325 -0.0254 -0.0014 -0.0001 -0.0082 0.0244 -0.0014 -0.0016 0.8442 -0.0117 -0.0096 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0210 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0327 -0.0025 -0.0267 0.0009 298. (0.00884) BD*( 1) C 1 - H 16 ( 40.19%) 0.6340* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.06%) -0.0001 0.5067 -0.0030 0.0028 0.0002 -0.8349 -0.0142 -0.0022 0.0020 0.2129 0.0020 0.0026 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0106 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 0.0188 0.0052 -0.0076 -0.0062 ( 59.81%) -0.7733* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0007 -0.0003 0.0226 -0.0059 -0.0000 299. (0.01772) BD*( 1) C 1 - H 17 ( 40.84%) 0.6390* C 1 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.06%) -0.0000 -0.5135 -0.0117 0.0010 -0.0001 -0.3863 -0.0117 0.0024 -0.0015 -0.2940 0.0116 -0.0020 0.0016 -0.7068 -0.0047 -0.0034 -0.0007 -0.0074 0.0007 -0.0133 -0.0058 -0.0124 -0.0007 -0.0061 0.0009 -0.0122 -0.0047 ( 59.16%) -0.7692* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0039 0.0002 0.0085 0.0089 0.0188 300. (0.01772) BD*( 1) C 1 - H 18 ( 40.84%) 0.6390* C 1 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.06%) -0.0000 -0.5135 -0.0117 0.0010 -0.0001 -0.3863 -0.0117 0.0024 -0.0015 -0.2940 0.0116 -0.0020 0.0016 0.7068 0.0047 0.0034 0.0007 -0.0074 0.0007 0.0133 0.0058 0.0124 0.0007 -0.0061 0.0009 -0.0122 -0.0047 ( 59.16%) -0.7692* H 18 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0039 0.0002 0.0085 0.0089 -0.0188 301. (0.02996) BD*( 1) O 2 - C 3 ( 32.16%) 0.5671* O 2 s( 34.42%)p 1.90( 65.37%)d 0.01( 0.21%) 0.0000 -0.5866 0.0060 -0.0028 -0.0000 -0.7228 0.0077 0.0060 0.0024 0.3619 -0.0116 -0.0056 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0184 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0332 -0.0025 0.0251 0.0009 ( 67.84%) -0.8236* C 3 s( 24.64%)p 3.05( 75.23%)d 0.01( 0.12%) 0.0002 -0.4961 0.0179 -0.0021 -0.0004 0.7457 -0.0419 -0.0016 -0.0049 -0.4410 -0.0010 0.0034 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0231 -0.0109 -0.0000 -0.0000 -0.0000 -0.0000 -0.0110 0.0123 0.0164 -0.0065 302. (0.03000) BD*( 1) C 3 - C 4 ( 49.66%) 0.7047* C 3 s( 38.22%)p 1.62( 61.73%)d 0.00( 0.05%) -0.0001 -0.6182 -0.0058 0.0006 0.0002 -0.6617 -0.0062 0.0050 0.0014 -0.4234 0.0092 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0159 0.0068 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 0.0057 0.0127 0.0035 ( 50.34%) -0.7095* C 4 s( 34.15%)p 1.92( 65.72%)d 0.00( 0.14%) 0.0000 -0.5844 -0.0050 -0.0008 -0.0014 0.7330 -0.0235 -0.0093 -0.0004 0.3447 0.0176 -0.0097 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0207 -0.0067 -0.0000 -0.0000 -0.0000 -0.0000 -0.0092 -0.0068 0.0272 -0.0031 303. (0.39522) BD*( 2) C 3 - C 4 ( 55.13%) 0.7425* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0131 0.0133 0.0074 0.0000 0.0000 0.0204 0.0019 0.0003 -0.0029 0.0000 0.0000 0.0000 0.0000 ( 44.87%) -0.6698* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0174 0.0146 0.0038 0.0000 0.0000 -0.0107 0.0002 -0.0181 -0.0020 0.0000 0.0000 0.0000 0.0000 304. (0.02329) BD*( 1) C 3 - C 8 ( 49.30%) 0.7021* C 3 s( 36.88%)p 1.71( 63.07%)d 0.00( 0.06%) 0.0002 -0.6073 -0.0020 0.0007 0.0003 0.0621 -0.0357 0.0020 0.0005 0.7908 0.0127 -0.0076 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0050 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0162 -0.0086 0.0133 0.0036 ( 50.70%) -0.7121* C 8 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) -0.0002 -0.5845 0.0062 0.0006 -0.0016 -0.0067 -0.0327 0.0034 -0.0030 -0.8096 0.0161 0.0109 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0059 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 0.0107 0.0286 -0.0027 305. (0.01306) BD*( 1) C 4 - C 5 ( 49.48%) 0.7034* C 4 s( 36.68%)p 1.72( 63.21%)d 0.00( 0.11%) 0.0001 -0.6054 -0.0178 0.0006 0.0006 -0.6774 0.0343 0.0054 -0.0000 0.4142 0.0202 -0.0109 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0176 0.0094 -0.0000 -0.0000 -0.0000 -0.0000 0.0007 -0.0066 0.0250 -0.0023 ( 50.52%) -0.7108* C 5 s( 35.92%)p 1.78( 63.97%)d 0.00( 0.12%) -0.0000 -0.5989 0.0216 0.0010 0.0004 0.6607 0.0097 -0.0116 0.0020 -0.4483 0.0434 0.0035 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0141 0.0097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0135 -0.0025 0.0257 -0.0047 306. (0.01447) BD*( 1) C 4 - H 15 ( 39.22%) 0.6263* C 4 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0003 -0.5385 0.0184 0.0006 0.0008 -0.0332 0.0087 -0.0034 0.0001 -0.8414 -0.0066 0.0015 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0020 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0121 0.0115 0.0021 ( 60.78%) -0.7796* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0007 0.0015 0.0206 -0.0000 307. (0.02488) BD*( 1) C 5 - C 6 ( 51.03%) 0.7143* C 5 s( 35.27%)p 1.83( 64.63%)d 0.00( 0.11%) 0.0001 0.5938 -0.0040 0.0001 0.0013 -0.0064 -0.0268 0.0033 -0.0024 -0.8033 0.0084 0.0132 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0098 -0.0244 0.0034 ( 48.97%) -0.6998* C 6 s( 34.65%)p 1.88( 65.28%)d 0.00( 0.07%) -0.0000 0.5886 -0.0060 0.0011 0.0005 0.0455 -0.0180 0.0016 -0.0009 0.8064 -0.0089 -0.0074 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 0.0018 -0.0000 0.0000 0.0000 -0.0000 -0.0085 -0.0150 -0.0189 -0.0023 308. (0.38363) BD*( 2) C 5 - C 6 ( 56.04%) 0.7486* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0040 0.0179 0.0021 0.0000 -0.0000 -0.0119 0.0003 -0.0142 -0.0067 -0.0000 0.0000 -0.0000 -0.0000 ( 43.96%) -0.6630* C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -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 0.9998 0.0122 0.0138 0.0027 -0.0000 0.0000 0.0006 -0.0023 -0.0009 0.0107 -0.0000 0.0000 -0.0000 0.0000 309. (0.01501) BD*( 1) C 5 - H 14 ( 38.52%) 0.6206* C 5 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) 0.0004 -0.5354 -0.0200 -0.0007 0.0009 -0.7486 -0.0110 -0.0015 0.0030 -0.3897 -0.0086 -0.0031 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 -0.0082 -0.0000 -0.0000 -0.0000 -0.0000 -0.0091 -0.0056 0.0095 0.0027 ( 61.48%) -0.7841* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 -0.0007 0.0192 0.0089 -0.0000 310. (0.02230) BD*( 1) C 6 - C 7 ( 49.10%) 0.7007* C 6 s( 34.32%)p 1.91( 65.60%)d 0.00( 0.08%) -0.0000 -0.5858 0.0067 0.0013 -0.0000 0.7108 0.0026 -0.0073 0.0010 0.3876 -0.0204 -0.0020 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0124 0.0000 -0.0000 -0.0000 0.0000 -0.0067 -0.0083 0.0218 0.0008 ( 50.90%) -0.7134* C 7 s( 35.55%)p 1.81( 64.35%)d 0.00( 0.10%) -0.0000 -0.5962 0.0047 -0.0001 -0.0006 -0.7230 0.0217 -0.0119 0.0000 -0.3460 -0.0176 -0.0099 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0176 -0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 -0.0078 0.0241 -0.0036 311. (0.05867) BD*( 1) C 6 - C 11 ( 47.16%) 0.6867* C 6 s( 30.92%)p 2.23( 69.02%)d 0.00( 0.05%) 0.0001 -0.5561 -0.0054 -0.0005 0.0007 -0.7013 -0.0067 0.0034 0.0022 0.4454 -0.0014 -0.0018 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0115 0.0128 0.0000 -0.0000 -0.0000 0.0000 -0.0075 -0.0044 0.0123 0.0028 ( 52.84%) -0.7269* C 11 s( 38.18%)p 1.62( 61.77%)d 0.00( 0.05%) -0.0003 -0.6179 -0.0007 -0.0056 -0.0012 0.6402 -0.0025 -0.0110 -0.0009 -0.4557 -0.0057 0.0075 0.0011 0.0000 0.0000 0.0000 -0.0000 0.0187 -0.0044 -0.0000 -0.0000 0.0000 0.0000 -0.0050 0.0022 0.0049 -0.0071 312. (0.01223) BD*( 1) C 7 - C 8 ( 50.21%) 0.7086* C 7 s( 36.03%)p 1.77( 63.85%)d 0.00( 0.12%) 0.0000 0.6001 -0.0137 -0.0011 0.0002 -0.6881 0.0344 -0.0078 -0.0008 0.4037 0.0259 0.0097 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0031 0.0063 -0.0258 0.0043 ( 49.79%) -0.7056* C 8 s( 36.71%)p 1.72( 63.19%)d 0.00( 0.10%) -0.0001 0.6055 -0.0206 0.0002 -0.0008 0.6587 0.0061 -0.0121 0.0020 -0.4426 0.0432 0.0024 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0134 0.0042 -0.0245 0.0012 313. (0.29798) BD*( 2) C 7 - C 8 ( 52.93%) 0.7276* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0156 -0.0208 0.0015 0.0000 0.0000 -0.0072 -0.0066 0.0163 0.0030 0.0000 0.0000 0.0000 0.0000 ( 47.07%) -0.6860* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0176 0.0190 0.0011 0.0000 0.0000 0.0179 0.0059 0.0069 -0.0044 0.0000 0.0000 0.0000 0.0000 314. (0.01532) BD*( 1) C 7 - H 10 ( 39.44%) 0.6280* C 7 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) -0.0004 0.5315 0.0151 0.0004 -0.0009 -0.0331 0.0053 0.0017 -0.0004 -0.8459 -0.0116 0.0005 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 0.0012 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0155 -0.0104 -0.0090 -0.0029 ( 60.56%) -0.7782* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0007 0.0016 0.0209 -0.0000 315. (0.01336) BD*( 1) C 8 - H 9 ( 38.89%) 0.6236* C 8 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.04%) -0.0003 0.5381 0.0217 0.0000 -0.0006 -0.7507 -0.0100 0.0017 0.0044 -0.3820 -0.0031 -0.0032 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0066 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 0.0091 0.0070 -0.0110 -0.0026 ( 61.11%) -0.7817* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0007 0.0194 0.0085 -0.0000 316. (0.00363) BD*( 1) C 11 - O 12 ( 65.23%) 0.8076* C 11 s( 32.31%)p 2.09( 67.59%)d 0.00( 0.11%) 0.0000 0.5639 -0.0715 -0.0038 -0.0027 0.7597 -0.0797 -0.0033 0.0008 0.3038 -0.0050 -0.0075 0.0020 -0.0000 -0.0000 -0.0000 0.0000 0.0211 -0.0042 0.0000 0.0000 -0.0000 -0.0000 0.0184 -0.0055 -0.0151 0.0038 ( 34.77%) -0.5897* O 12 s( 41.52%)p 1.40( 57.99%)d 0.01( 0.49%) 0.0000 0.6438 -0.0266 0.0010 -0.0002 -0.7043 0.0116 -0.0003 0.0010 -0.2892 0.0093 -0.0015 0.0006 0.0000 0.0000 0.0000 0.0000 0.0421 0.0025 0.0000 0.0000 0.0000 0.0000 0.0453 0.0020 -0.0334 -0.0017 317. (0.12970) BD*( 2) C 11 - O 12 ( 67.38%) 0.8209* C 11 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9985 0.0294 0.0265 -0.0092 0.0000 0.0000 0.0327 0.0046 0.0134 -0.0024 -0.0000 0.0000 -0.0000 0.0000 ( 32.62%) -0.5711* O 12 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9982 -0.0135 0.0003 -0.0030 -0.0000 0.0000 -0.0549 -0.0008 -0.0216 -0.0001 -0.0000 -0.0000 0.0000 0.0000 318. (0.06803) BD*( 1) C 11 - H 13 ( 43.04%) 0.6561* C 11 s( 29.83%)p 2.35( 70.11%)d 0.00( 0.06%) -0.0003 0.5446 0.0415 -0.0026 0.0004 -0.0686 -0.0186 0.0050 0.0054 -0.8340 -0.0181 0.0109 -0.0046 0.0000 0.0000 0.0000 -0.0000 0.0071 -0.0006 -0.0000 -0.0000 0.0000 0.0000 -0.0209 0.0032 -0.0080 -0.0033 ( 56.96%) -0.7547* H 13 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0097 0.0008 0.0019 0.0247 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 271.0 90.0 275.2 4.2 90.0 89.1 1.9 3. BD ( 1) C 1 - H 17 35.1 39.9 34.3 35.5 2.7 -- -- -- 4. BD ( 1) C 1 - H 18 144.9 39.9 145.7 35.5 2.7 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 332.1 90.0 333.9 1.8 90.0 147.8 4.3 6. BD ( 1) C 3 - C 4 90.0 27.8 90.0 31.9 4.1 -- -- -- 7. BD ( 2) C 3 - C 4 90.0 27.8 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 4 - C 5 90.0 327.3 -- -- -- 90.0 148.7 1.4 10. BD ( 1) C 4 - H 15 90.0 86.9 90.0 88.1 1.2 -- -- -- 12. BD ( 2) C 5 - C 6 90.0 268.2 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - H 14 90.0 26.8 90.0 27.9 1.1 -- -- -- 15. BD ( 1) C 6 - C 11 90.0 327.1 -- -- -- 90.0 144.1 3.0 16. BD ( 1) C 7 - C 8 90.0 148.0 90.0 146.3 1.7 -- -- -- 17. BD ( 2) C 7 - C 8 90.0 148.0 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 1) C 11 - O 12 90.0 21.9 90.0 23.4 1.5 -- -- -- 21. BD ( 2) C 11 - O 12 90.0 21.9 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) C 11 - H 13 90.0 261.7 90.0 264.8 3.2 -- -- -- 33. LP ( 1) O 2 -- -- 90.0 209.2 -- -- -- -- 34. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 1) O 12 -- -- 90.0 20.6 -- -- -- -- 36. LP ( 2) O 12 -- -- 90.0 111.5 -- -- -- -- 303. BD*( 2) C 3 - C 4 90.0 27.8 0.0 0.0 90.0 0.0 0.0 90.0 308. BD*( 2) C 5 - C 6 90.0 268.2 0.0 0.0 90.0 0.0 0.0 90.0 313. BD*( 2) C 7 - C 8 90.0 148.0 0.0 0.0 90.0 0.0 0.0 90.0 317. BD*( 2) C 11 - O 12 90.0 21.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 81. RY*( 1) C 3 0.89 2.12 0.039 1. BD ( 1) C 1 - O 2 / 82. RY*( 2) C 3 1.57 2.38 0.055 1. BD ( 1) C 1 - O 2 /304. BD*( 1) C 3 - C 8 2.68 1.38 0.054 2. BD ( 1) C 1 - H 16 / 61. RY*( 3) O 2 0.81 1.92 0.035 2. BD ( 1) C 1 - H 16 /301. BD*( 1) O 2 - C 3 3.45 0.90 0.050 3. BD ( 1) C 1 - H 17 / 60. RY*( 2) O 2 0.74 1.34 0.028 4. BD ( 1) C 1 - H 18 / 60. RY*( 2) O 2 0.74 1.34 0.028 5. BD ( 1) O 2 - C 3 / 39. RY*( 3) C 1 1.73 1.75 0.049 5. BD ( 1) O 2 - C 3 /191. RY*( 1) C 8 0.77 2.25 0.037 5. BD ( 1) O 2 - C 3 /302. BD*( 1) C 3 - C 4 0.72 1.46 0.029 5. BD ( 1) O 2 - C 3 /304. BD*( 1) C 3 - C 8 0.59 1.47 0.026 5. BD ( 1) O 2 - C 3 /305. BD*( 1) C 4 - C 5 0.98 1.50 0.034 5. BD ( 1) O 2 - C 3 /312. BD*( 1) C 7 - C 8 1.30 1.50 0.040 6. BD ( 1) C 3 - C 4 / 59. RY*( 1) O 2 0.70 1.48 0.029 6. BD ( 1) C 3 - C 4 /125. RY*( 1) C 5 0.82 2.05 0.037 6. BD ( 1) C 3 - C 4 /126. RY*( 2) C 5 2.16 1.74 0.055 6. BD ( 1) C 3 - C 4 /191. RY*( 1) C 8 1.58 2.05 0.051 6. BD ( 1) C 3 - C 4 /192. RY*( 2) C 8 0.53 1.84 0.028 6. BD ( 1) C 3 - C 4 /304. BD*( 1) C 3 - C 8 3.82 1.26 0.062 6. BD ( 1) C 3 - C 4 /305. BD*( 1) C 4 - C 5 3.03 1.29 0.056 6. BD ( 1) C 3 - C 4 /306. BD*( 1) C 4 - H 15 1.02 1.14 0.030 6. BD ( 1) C 3 - C 4 /309. BD*( 1) C 5 - H 14 2.26 1.16 0.046 6. BD ( 1) C 3 - C 4 /315. BD*( 1) C 8 - H 9 1.98 1.14 0.043 7. BD ( 2) C 3 - C 4 / 60. RY*( 2) O 2 0.80 1.07 0.029 7. BD ( 2) C 3 - C 4 /130. RY*( 6) C 5 0.58 2.62 0.039 7. BD ( 2) C 3 - C 4 /134. RY*( 10) C 5 0.51 1.38 0.026 7. BD ( 2) C 3 - C 4 /194. RY*( 4) C 8 1.45 0.73 0.032 7. BD ( 2) C 3 - C 4 /303. BD*( 2) C 3 - C 4 1.07 0.28 0.015 7. BD ( 2) C 3 - C 4 /308. BD*( 2) C 5 - C 6 25.35 0.30 0.077 7. BD ( 2) C 3 - C 4 /313. BD*( 2) C 7 - C 8 14.72 0.29 0.060 8. BD ( 1) C 3 - C 8 / 59. RY*( 1) O 2 1.19 1.47 0.037 8. BD ( 1) C 3 - C 8 /103. RY*( 1) C 4 0.87 2.05 0.038 8. BD ( 1) C 3 - C 8 /104. RY*( 2) C 4 0.72 2.37 0.037 8. BD ( 1) C 3 - C 8 /169. RY*( 1) C 7 0.83 2.05 0.037 8. BD ( 1) C 3 - C 8 /170. RY*( 2) C 7 1.92 1.69 0.051 8. BD ( 1) C 3 - C 8 /297. BD*( 1) C 1 - O 2 3.40 0.98 0.052 8. BD ( 1) C 3 - C 8 /301. BD*( 1) O 2 - C 3 0.59 1.07 0.022 8. BD ( 1) C 3 - C 8 /302. BD*( 1) C 3 - C 4 3.66 1.25 0.060 8. BD ( 1) C 3 - C 8 /306. BD*( 1) C 4 - H 15 2.38 1.13 0.046 8. BD ( 1) C 3 - C 8 /312. BD*( 1) C 7 - C 8 2.84 1.29 0.054 8. BD ( 1) C 3 - C 8 /314. BD*( 1) C 7 - H 10 2.50 1.14 0.048 8. BD ( 1) C 3 - C 8 /315. BD*( 1) C 8 - H 9 0.94 1.13 0.029 9. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 3 1.99 2.26 0.060 9. BD ( 1) C 4 - C 5 /147. RY*( 1) C 6 2.12 2.16 0.061 9. BD ( 1) C 4 - C 5 /301. BD*( 1) O 2 - C 3 4.53 1.07 0.062 9. BD ( 1) C 4 - C 5 /302. BD*( 1) C 3 - C 4 3.01 1.25 0.055 9. BD ( 1) C 4 - C 5 /306. BD*( 1) C 4 - H 15 1.38 1.14 0.035 9. BD ( 1) C 4 - C 5 /307. BD*( 1) C 5 - C 6 3.12 1.28 0.056 9. BD ( 1) C 4 - C 5 /309. BD*( 1) C 5 - H 14 1.01 1.15 0.030 9. BD ( 1) C 4 - C 5 /311. BD*( 1) C 6 - C 11 3.11 1.17 0.054 10. BD ( 1) C 4 - H 15 / 81. RY*( 1) C 3 1.80 1.82 0.051 10. BD ( 1) C 4 - H 15 / 86. RY*( 6) C 3 0.69 3.74 0.046 10. BD ( 1) C 4 - H 15 /125. RY*( 1) C 5 1.54 1.87 0.048 10. BD ( 1) C 4 - H 15 /129. RY*( 5) C 5 0.54 2.73 0.034 10. BD ( 1) C 4 - H 15 /301. BD*( 1) O 2 - C 3 0.75 0.89 0.023 10. BD ( 1) C 4 - H 15 /302. BD*( 1) C 3 - C 4 0.56 1.07 0.022 10. BD ( 1) C 4 - H 15 /304. BD*( 1) C 3 - C 8 3.83 1.08 0.057 10. BD ( 1) C 4 - H 15 /305. BD*( 1) C 4 - C 5 0.96 1.11 0.029 10. BD ( 1) C 4 - H 15 /307. BD*( 1) C 5 - C 6 3.66 1.10 0.057 11. BD ( 1) C 5 - C 6 /103. RY*( 1) C 4 1.46 2.04 0.049 11. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 1.34 2.35 0.051 11. BD ( 1) C 5 - C 6 /169. RY*( 1) C 7 1.09 2.04 0.042 11. BD ( 1) C 5 - C 6 /223. RY*( 1) C 11 1.18 1.90 0.042 11. BD ( 1) C 5 - C 6 /305. BD*( 1) C 4 - C 5 2.74 1.27 0.053 11. BD ( 1) C 5 - C 6 /306. BD*( 1) C 4 - H 15 2.50 1.12 0.047 11. BD ( 1) C 5 - C 6 /309. BD*( 1) C 5 - H 14 0.99 1.14 0.030 11. BD ( 1) C 5 - C 6 /310. BD*( 1) C 6 - C 7 3.78 1.26 0.062 11. BD ( 1) C 5 - C 6 /311. BD*( 1) C 6 - C 11 1.95 1.16 0.043 11. BD ( 1) C 5 - C 6 /314. BD*( 1) C 7 - H 10 2.46 1.12 0.047 11. BD ( 1) C 5 - C 6 /318. BD*( 1) C 11 - H 13 1.04 1.05 0.030 12. BD ( 2) C 5 - C 6 /105. RY*( 3) C 4 0.96 0.64 0.025 12. BD ( 2) C 5 - C 6 /173. RY*( 5) C 7 0.95 2.02 0.044 12. BD ( 2) C 5 - C 6 /229. RY*( 7) C 11 0.83 0.81 0.026 12. BD ( 2) C 5 - C 6 /303. BD*( 2) C 3 - C 4 17.20 0.26 0.060 12. BD ( 2) C 5 - C 6 /308. BD*( 2) C 5 - C 6 1.14 0.28 0.016 12. BD ( 2) C 5 - C 6 /313. BD*( 2) C 7 - C 8 22.86 0.28 0.072 12. BD ( 2) C 5 - C 6 /317. BD*( 2) C 11 - O 12 20.83 0.27 0.071 13. BD ( 1) C 5 - H 14 /103. RY*( 1) C 4 1.39 1.85 0.046 13. BD ( 1) C 5 - H 14 /107. RY*( 5) C 4 0.52 1.93 0.029 13. BD ( 1) C 5 - H 14 /147. RY*( 1) C 6 1.34 1.97 0.046 13. BD ( 1) C 5 - H 14 /148. RY*( 2) C 6 0.74 1.97 0.034 13. BD ( 1) C 5 - H 14 /302. BD*( 1) C 3 - C 4 4.02 1.06 0.058 13. BD ( 1) C 5 - H 14 /305. BD*( 1) C 4 - C 5 0.64 1.09 0.024 13. BD ( 1) C 5 - H 14 /306. BD*( 1) C 4 - H 15 0.56 0.94 0.020 13. BD ( 1) C 5 - H 14 /307. BD*( 1) C 5 - C 6 0.74 1.08 0.025 13. BD ( 1) C 5 - H 14 /310. BD*( 1) C 6 - C 7 4.62 1.08 0.063 14. BD ( 1) C 6 - C 7 /125. RY*( 1) C 5 1.21 2.03 0.044 14. BD ( 1) C 6 - C 7 /191. RY*( 1) C 8 0.86 2.03 0.037 14. BD ( 1) C 6 - C 7 /192. RY*( 2) C 8 2.37 1.82 0.059 14. BD ( 1) C 6 - C 7 /223. RY*( 1) C 11 0.51 1.90 0.028 14. BD ( 1) C 6 - C 7 /225. RY*( 3) C 11 0.76 1.90 0.034 14. BD ( 1) C 6 - C 7 /307. BD*( 1) C 5 - C 6 3.83 1.27 0.062 14. BD ( 1) C 6 - C 7 /309. BD*( 1) C 5 - H 14 2.30 1.14 0.046 14. BD ( 1) C 6 - C 7 /311. BD*( 1) C 6 - C 11 1.50 1.16 0.037 14. BD ( 1) C 6 - C 7 /312. BD*( 1) C 7 - C 8 2.84 1.28 0.054 14. BD ( 1) C 6 - C 7 /314. BD*( 1) C 7 - H 10 0.94 1.13 0.029 14. BD ( 1) C 6 - C 7 /315. BD*( 1) C 8 - H 9 2.58 1.12 0.048 14. BD ( 1) C 6 - C 7 /316. BD*( 1) C 11 - O 12 1.42 1.31 0.039 15. BD ( 1) C 6 - C 11 /125. RY*( 1) C 5 1.38 2.00 0.047 15. BD ( 1) C 6 - C 11 /169. RY*( 1) C 7 1.65 2.01 0.052 15. BD ( 1) C 6 - C 11 /245. RY*( 1) O 12 1.21 1.59 0.039 15. BD ( 1) C 6 - C 11 /305. BD*( 1) C 4 - C 5 2.44 1.24 0.049 15. BD ( 1) C 6 - C 11 /307. BD*( 1) C 5 - C 6 2.13 1.23 0.046 15. BD ( 1) C 6 - C 11 /310. BD*( 1) C 6 - C 7 2.23 1.23 0.047 15. BD ( 1) C 6 - C 11 /312. BD*( 1) C 7 - C 8 2.23 1.25 0.047 15. BD ( 1) C 6 - C 11 /316. BD*( 1) C 11 - O 12 1.02 1.28 0.032 16. BD ( 1) C 7 - C 8 / 81. RY*( 1) C 3 1.74 2.00 0.053 16. BD ( 1) C 7 - C 8 / 82. RY*( 2) C 3 0.60 2.26 0.033 16. BD ( 1) C 7 - C 8 /148. RY*( 2) C 6 2.14 2.17 0.061 16. BD ( 1) C 7 - C 8 /301. BD*( 1) O 2 - C 3 3.37 1.07 0.054 16. BD ( 1) C 7 - C 8 /304. BD*( 1) C 3 - C 8 2.68 1.26 0.052 16. BD ( 1) C 7 - C 8 /310. BD*( 1) C 6 - C 7 3.13 1.28 0.056 16. BD ( 1) C 7 - C 8 /311. BD*( 1) C 6 - C 11 3.13 1.17 0.055 16. BD ( 1) C 7 - C 8 /314. BD*( 1) C 7 - H 10 1.00 1.14 0.030 16. BD ( 1) C 7 - C 8 /315. BD*( 1) C 8 - H 9 1.40 1.14 0.036 17. BD ( 2) C 7 - C 8 / 89. RY*( 9) C 3 0.54 1.11 0.024 17. BD ( 2) C 7 - C 8 /150. RY*( 4) C 6 0.80 0.91 0.026 17. BD ( 2) C 7 - C 8 /303. BD*( 2) C 3 - C 4 23.03 0.27 0.073 17. BD ( 2) C 7 - C 8 /308. BD*( 2) C 5 - C 6 15.76 0.29 0.062 18. BD ( 1) C 7 - H 10 /147. RY*( 1) C 6 1.62 1.98 0.051 18. BD ( 1) C 7 - H 10 /191. RY*( 1) C 8 1.60 1.85 0.049 18. BD ( 1) C 7 - H 10 /195. RY*( 5) C 8 0.58 2.69 0.036 18. BD ( 1) C 7 - H 10 /304. BD*( 1) C 3 - C 8 3.81 1.07 0.057 18. BD ( 1) C 7 - H 10 /307. BD*( 1) C 5 - C 6 4.37 1.09 0.062 18. BD ( 1) C 7 - H 10 /310. BD*( 1) C 6 - C 7 0.64 1.09 0.024 18. BD ( 1) C 7 - H 10 /312. BD*( 1) C 7 - C 8 0.68 1.10 0.024 19. BD ( 1) C 8 - H 9 / 81. RY*( 1) C 3 0.55 1.81 0.028 19. BD ( 1) C 8 - H 9 / 82. RY*( 2) C 3 0.97 2.07 0.040 19. BD ( 1) C 8 - H 9 /169. RY*( 1) C 7 1.32 1.86 0.045 19. BD ( 1) C 8 - H 9 /174. RY*( 6) C 7 0.64 2.73 0.038 19. BD ( 1) C 8 - H 9 /301. BD*( 1) O 2 - C 3 1.31 0.88 0.030 19. BD ( 1) C 8 - H 9 /302. BD*( 1) C 3 - C 4 4.35 1.06 0.061 19. BD ( 1) C 8 - H 9 /304. BD*( 1) C 3 - C 8 0.53 1.07 0.021 19. BD ( 1) C 8 - H 9 /310. BD*( 1) C 6 - C 7 3.67 1.08 0.056 19. BD ( 1) C 8 - H 9 /312. BD*( 1) C 7 - C 8 0.96 1.10 0.029 20. BD ( 1) C 11 - O 12 /148. RY*( 2) C 6 1.33 2.52 0.052 20. BD ( 1) C 11 - O 12 /223. RY*( 1) C 11 1.37 2.27 0.050 20. BD ( 1) C 11 - O 12 /310. BD*( 1) C 6 - C 7 1.28 1.63 0.041 20. BD ( 1) C 11 - O 12 /311. BD*( 1) C 6 - C 11 1.16 1.53 0.038 21. BD ( 2) C 11 - O 12 /308. BD*( 2) C 5 - C 6 4.11 0.40 0.040 22. BD ( 1) C 11 - H 13 /147. RY*( 1) C 6 1.31 1.98 0.046 22. BD ( 1) C 11 - H 13 /245. RY*( 1) O 12 1.58 1.45 0.043 22. BD ( 1) C 11 - H 13 /307. BD*( 1) C 5 - C 6 4.21 1.09 0.061 23. CR ( 1) C 1 /283. RY*( 2) H 16 0.62 12.18 0.077 23. CR ( 1) C 1 /297. BD*( 1) C 1 - O 2 1.54 10.38 0.113 23. CR ( 1) C 1 /301. BD*( 1) O 2 - C 3 1.13 10.47 0.098 24. CR ( 1) O 2 / 37. RY*( 1) C 1 0.72 20.12 0.107 24. CR ( 1) O 2 / 39. RY*( 3) C 1 0.54 19.79 0.093 24. CR ( 1) O 2 / 81. RY*( 1) C 3 2.24 20.25 0.191 24. CR ( 1) O 2 /302. BD*( 1) C 3 - C 4 0.52 19.51 0.091 25. CR ( 1) C 3 /104. RY*( 2) C 4 0.90 11.77 0.092 25. CR ( 1) C 3 /192. RY*( 2) C 8 1.34 11.24 0.110 25. CR ( 1) C 3 /297. BD*( 1) C 1 - O 2 1.18 10.39 0.099 25. CR ( 1) C 3 /301. BD*( 1) O 2 - C 3 0.90 10.48 0.087 25. CR ( 1) C 3 /302. BD*( 1) C 3 - C 4 0.62 10.66 0.073 25. CR ( 1) C 3 /304. BD*( 1) C 3 - C 8 0.81 10.66 0.083 25. CR ( 1) C 3 /305. BD*( 1) C 4 - C 5 0.58 10.70 0.071 25. CR ( 1) C 3 /312. BD*( 1) C 7 - C 8 0.62 10.70 0.073 26. CR ( 1) C 4 / 81. RY*( 1) C 3 1.90 11.32 0.131 26. CR ( 1) C 4 / 82. RY*( 2) C 3 0.69 11.58 0.080 26. CR ( 1) C 4 /126. RY*( 2) C 5 1.24 11.06 0.105 26. CR ( 1) C 4 /301. BD*( 1) O 2 - C 3 0.70 10.40 0.077 26. CR ( 1) C 4 /304. BD*( 1) C 3 - C 8 0.79 10.58 0.082 26. CR ( 1) C 4 /307. BD*( 1) C 5 - C 6 0.73 10.61 0.079 27. CR ( 1) C 5 /104. RY*( 2) C 4 1.54 11.69 0.120 27. CR ( 1) C 5 /148. RY*( 2) C 6 2.07 11.49 0.138 27. CR ( 1) C 5 /302. BD*( 1) C 3 - C 4 0.74 10.58 0.080 27. CR ( 1) C 5 /310. BD*( 1) C 6 - C 7 0.84 10.60 0.085 27. CR ( 1) C 5 /311. BD*( 1) C 6 - C 11 0.70 10.50 0.078 28. CR ( 1) C 6 /126. RY*( 2) C 5 1.49 11.06 0.115 28. CR ( 1) C 6 /170. RY*( 2) C 7 1.46 11.01 0.113 28. CR ( 1) C 6 /227. RY*( 5) C 11 0.52 11.68 0.070 28. CR ( 1) C 6 /305. BD*( 1) C 4 - C 5 0.70 10.61 0.077 28. CR ( 1) C 6 /312. BD*( 1) C 7 - C 8 0.67 10.61 0.075 29. CR ( 1) C 7 /147. RY*( 1) C 6 1.38 11.49 0.113 29. CR ( 1) C 7 /148. RY*( 2) C 6 0.82 11.49 0.087 29. CR ( 1) C 7 /191. RY*( 1) C 8 0.51 11.37 0.068 29. CR ( 1) C 7 /192. RY*( 2) C 8 1.42 11.16 0.112 29. CR ( 1) C 7 /304. BD*( 1) C 3 - C 8 0.68 10.59 0.076 29. CR ( 1) C 7 /307. BD*( 1) C 5 - C 6 0.80 10.61 0.083 29. CR ( 1) C 7 /311. BD*( 1) C 6 - C 11 0.68 10.50 0.077 30. CR ( 1) C 8 / 82. RY*( 2) C 3 2.12 11.58 0.140 30. CR ( 1) C 8 /170. RY*( 2) C 7 1.29 11.01 0.106 30. CR ( 1) C 8 /302. BD*( 1) C 3 - C 4 0.98 10.57 0.091 30. CR ( 1) C 8 /310. BD*( 1) C 6 - C 7 0.76 10.60 0.081 31. CR ( 1) C 11 /147. RY*( 1) C 6 0.92 11.58 0.093 31. CR ( 1) C 11 /307. BD*( 1) C 5 - C 6 0.68 10.69 0.076 31. CR ( 1) C 11 /310. BD*( 1) C 6 - C 7 0.64 10.69 0.074 32. CR ( 1) O 12 /223. RY*( 1) C 11 5.64 20.05 0.301 32. CR ( 1) O 12 /311. BD*( 1) C 6 - C 11 0.55 19.31 0.093 33. LP ( 1) O 2 / 37. RY*( 1) C 1 2.01 1.70 0.053 33. LP ( 1) O 2 / 81. RY*( 1) C 3 2.82 1.84 0.065 33. LP ( 1) O 2 / 83. RY*( 3) C 3 0.69 2.27 0.036 33. LP ( 1) O 2 /298. BD*( 1) C 1 - H 16 3.03 0.94 0.048 33. LP ( 1) O 2 /299. BD*( 1) C 1 - H 17 0.71 0.92 0.023 33. LP ( 1) O 2 /300. BD*( 1) C 1 - H 18 0.71 0.92 0.023 33. LP ( 1) O 2 /302. BD*( 1) C 3 - C 4 7.11 1.10 0.079 33. LP ( 1) O 2 /304. BD*( 1) C 3 - C 8 0.89 1.10 0.028 34. LP ( 2) O 2 / 38. RY*( 2) C 1 1.62 1.92 0.052 34. LP ( 2) O 2 / 84. RY*( 4) C 3 1.32 2.30 0.052 34. LP ( 2) O 2 / 89. RY*( 9) C 3 0.76 1.18 0.028 34. LP ( 2) O 2 /299. BD*( 1) C 1 - H 17 5.42 0.69 0.057 34. LP ( 2) O 2 /300. BD*( 1) C 1 - H 18 5.42 0.69 0.057 34. LP ( 2) O 2 /303. BD*( 2) C 3 - C 4 32.07 0.34 0.099 35. LP ( 1) O 12 /223. RY*( 1) C 11 13.72 1.89 0.144 35. LP ( 1) O 12 /311. BD*( 1) C 6 - C 11 1.36 1.15 0.036 35. LP ( 1) O 12 /318. BD*( 1) C 11 - H 13 0.54 1.05 0.022 36. LP ( 2) O 12 /224. RY*( 2) C 11 1.90 2.10 0.058 36. LP ( 2) O 12 /311. BD*( 1) C 6 - C 11 18.10 0.72 0.103 36. LP ( 2) O 12 /318. BD*( 1) C 11 - H 13 23.69 0.62 0.109 303. BD*( 2) C 3 - C 4 /105. RY*( 3) C 4 2.83 0.38 0.066 303. BD*( 2) C 3 - C 4 /194. RY*( 4) C 8 0.67 0.45 0.035 303. BD*( 2) C 3 - C 4 /308. BD*( 2) C 5 - C 6 210.69 0.02 0.083 303. BD*( 2) C 3 - C 4 /313. BD*( 2) C 7 - C 8 223.68 0.01 0.082 308. BD*( 2) C 5 - C 6 /105. RY*( 3) C 4 0.53 0.37 0.028 308. BD*( 2) C 5 - C 6 /127. RY*( 3) C 5 2.01 0.94 0.089 308. BD*( 2) C 5 - C 6 /150. RY*( 4) C 6 1.16 0.62 0.055 313. BD*( 2) C 7 - C 8 /172. RY*( 4) C 7 1.37 0.89 0.081 313. BD*( 2) C 7 - C 8 /194. RY*( 4) C 8 2.11 0.44 0.070 317. BD*( 2) C 11 - O 12 /229. RY*( 7) C 11 1.19 0.54 0.089 317. BD*( 2) C 11 - O 12 /308. BD*( 2) C 5 - C 6 127.27 0.01 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O2) 1. BD ( 1) C 1 - O 2 1.99280 -0.83949 304(v),82(v),81(v) 2. BD ( 1) C 1 - H 16 1.99137 -0.54504 301(v),61(v) 3. BD ( 1) C 1 - H 17 1.99431 -0.54939 60(v) 4. BD ( 1) C 1 - H 18 1.99431 -0.54939 60(v) 5. BD ( 1) O 2 - C 3 1.99186 -0.92959 39(v),312(v),305(v),191(v) 302(g),304(g) 6. BD ( 1) C 3 - C 4 1.97807 -0.72424 304(g),305(g),309(v),126(v) 315(v),191(v),306(g),125(v) 59(v),192(v) 7. BD ( 2) C 3 - C 4 1.62006 -0.27495 308(v),313(v),194(v),303(g) 60(v),130(v),134(v) 8. BD ( 1) C 3 - C 8 1.97222 -0.71527 302(g),297(v),312(g),314(v) 306(v),170(v),59(v),315(g) 103(v),169(v),104(v),301(g) 9. BD ( 1) C 4 - C 5 1.97536 -0.71832 301(v),311(v),307(g),302(g) 147(v),82(v),306(g),309(g) 10. BD ( 1) C 4 - H 15 1.97620 -0.53825 304(v),307(v),81(v),125(v) 305(g),301(v),86(v),302(g) 129(v) 11. BD ( 1) C 5 - C 6 1.97277 -0.70377 310(g),305(g),306(v),314(v) 311(g),103(v),104(v),223(v) 169(v),318(v),309(g) 12. BD ( 2) C 5 - C 6 1.61938 -0.25878 313(v),317(v),303(v),105(v) 173(v),308(g),229(v) 13. BD ( 1) C 5 - H 14 1.97731 -0.52238 310(v),302(v),103(v),147(v) 148(v),307(g),305(g),306(v) 107(v) 14. BD ( 1) C 6 - C 7 1.97456 -0.70517 307(g),312(g),315(v),192(v) 309(v),311(g),316(v),125(v) 314(g),191(v),225(v),223(v) 15. BD ( 1) C 6 - C 11 1.98118 -0.67325 305(v),312(v),310(g),307(g) 169(v),125(v),245(v),316(g) 16. BD ( 1) C 7 - C 8 1.97652 -0.72117 301(v),311(v),310(g),304(g) 148(v),81(v),315(g),314(g) 82(v) 17. BD ( 2) C 7 - C 8 1.70120 -0.26992 303(v),308(v),150(v),89(v) 18. BD ( 1) C 7 - H 10 1.97788 -0.53210 307(v),304(v),147(v),191(v) 312(g),310(g),195(v) 19. BD ( 1) C 8 - H 9 1.97666 -0.52866 302(v),310(v),169(v),301(v) 82(v),312(g),174(v),81(v) 304(g) 20. BD ( 1) C 11 - O 12 1.99586 -1.07340 223(g),148(v),310(v),311(g) 21. BD ( 2) C 11 - O 12 1.98103 -0.38011 308(v) 22. BD ( 1) C 11 - H 13 1.98599 -0.53238 307(v),245(v),147(v) 23. CR ( 1) C 1 1.99924 -10.11776 297(g),301(v),283(v) 24. CR ( 1) O 2 1.99970 -18.97577 81(v),37(v),39(v),302(v) 25. CR ( 1) C 3 1.99882 -10.12502 192(v),297(v),301(g),104(v) 304(g),302(g),312(v),305(v) 26. CR ( 1) C 4 1.99905 -10.04574 81(v),126(v),304(v),307(v) 301(v),82(v) 27. CR ( 1) C 5 1.99908 -10.04463 148(v),104(v),310(v),302(v) 311(v) 28. CR ( 1) C 6 1.99895 -10.04252 126(v),170(v),305(v),312(v) 227(v) 29. CR ( 1) C 7 1.99909 -10.04819 192(v),147(v),148(v),307(v) 311(v),304(v),191(v) 30. CR ( 1) C 8 1.99905 -10.04052 82(v),170(v),302(v),310(v) 31. CR ( 1) C 11 1.99935 -10.13134 147(v),307(v),310(v) 32. CR ( 1) O 12 1.99977 -18.85822 223(v),311(v) 33. LP ( 1) O 2 1.96396 -0.56254 302(v),298(v),81(v),37(v) 304(v),299(v),300(v),83(v) 34. LP ( 2) O 2 1.82815 -0.33498 303(v),299(v),300(v),38(v) 84(v),89(v) 35. LP ( 1) O 12 1.98502 -0.69618 223(v),311(v),318(v) 36. LP ( 2) O 12 1.88094 -0.26742 318(v),311(v),224(v) 37. RY*( 1) C 1 0.00250 1.14165 38. RY*( 2) C 1 0.00186 1.58154 39. RY*( 3) C 1 0.00155 0.81775 40. RY*( 4) C 1 0.00039 1.76580 41. RY*( 5) C 1 0.00029 0.61243 42. RY*( 6) C 1 0.00014 1.39570 43. RY*( 7) C 1 0.00005 2.87959 44. RY*( 8) C 1 0.00001 1.56975 45. RY*( 9) C 1 0.00002 0.86760 46. RY*( 10) C 1 0.00000 21.79269 47. RY*( 11) C 1 0.00000 1.58191 48. RY*( 12) C 1 0.00000 2.53599 49. RY*( 13) C 1 0.00000 1.34716 50. RY*( 14) C 1 0.00000 3.04483 51. RY*( 15) C 1 0.00000 2.43191 52. RY*( 16) C 1 0.00001 2.16772 53. RY*( 17) C 1 0.00001 2.40357 54. RY*( 18) C 1 0.00001 2.59593 55. RY*( 19) C 1 0.00000 1.75985 56. RY*( 20) C 1 0.00000 2.63504 57. RY*( 21) C 1 0.00000 2.61265 58. RY*( 22) C 1 0.00000 2.80416 59. RY*( 1) O 2 0.00453 0.75145 60. RY*( 2) O 2 0.00341 0.79237 61. RY*( 3) O 2 0.00109 1.37633 62. RY*( 4) O 2 0.00077 0.90160 63. RY*( 5) O 2 0.00028 1.73843 64. RY*( 6) O 2 0.00016 1.84643 65. RY*( 7) O 2 0.00015 2.28742 66. RY*( 8) O 2 0.00010 3.90845 67. RY*( 9) O 2 0.00006 3.32506 68. RY*( 10) O 2 0.00004 2.14301 69. RY*( 11) O 2 0.00004 2.25893 70. RY*( 12) O 2 0.00001 1.58979 71. RY*( 13) O 2 0.00001 3.05919 72. RY*( 14) O 2 0.00000 6.48486 73. RY*( 15) O 2 0.00000 4.93590 74. RY*( 16) O 2 0.00000 5.26076 75. RY*( 17) O 2 0.00000 49.28235 76. RY*( 18) O 2 0.00001 4.96980 77. RY*( 19) O 2 0.00000 4.91013 78. RY*( 20) O 2 0.00001 6.27705 79. RY*( 21) O 2 0.00000 1.07711 80. RY*( 22) O 2 0.00000 6.73182 81. RY*( 1) C 3 0.00679 1.27799 82. RY*( 2) C 3 0.00394 1.53769 83. RY*( 3) C 3 0.00173 1.70938 84. RY*( 4) C 3 0.00155 1.96932 85. RY*( 5) C 3 0.00082 2.37851 86. RY*( 6) C 3 0.00061 3.20521 87. RY*( 7) C 3 0.00052 2.59980 88. RY*( 8) C 3 0.00034 1.60514 89. RY*( 9) C 3 0.00032 0.84424 90. RY*( 10) C 3 0.00014 2.26851 91. RY*( 11) C 3 0.00011 4.45814 92. RY*( 12) C 3 0.00008 1.77805 93. RY*( 13) C 3 0.00008 3.46483 94. RY*( 14) C 3 0.00003 5.00518 95. RY*( 15) C 3 0.00003 1.37337 96. RY*( 16) C 3 0.00002 1.79850 97. RY*( 17) C 3 0.00000 2.69081 98. RY*( 18) C 3 0.00000 12.16744 99. RY*( 19) C 3 0.00001 5.01923 100. RY*( 20) C 3 0.00000 1.24553 101. RY*( 21) C 3 0.00000 1.67944 102. RY*( 22) C 3 0.00000 3.39120 103. RY*( 1) C 4 0.00479 1.33157 104. RY*( 2) C 4 0.00164 1.64978 105. RY*( 3) C 4 0.00118 0.38619 106. RY*( 4) C 4 0.00078 1.90570 107. RY*( 5) C 4 0.00043 1.41018 108. RY*( 6) C 4 0.00040 2.14824 109. RY*( 7) C 4 0.00025 1.62858 110. RY*( 8) C 4 0.00019 0.71254 111. RY*( 9) C 4 0.00018 1.17534 112. RY*( 10) C 4 0.00009 2.60388 113. RY*( 11) C 4 0.00008 2.47296 114. RY*( 12) C 4 0.00004 3.04125 115. RY*( 13) C 4 0.00004 4.19987 116. RY*( 14) C 4 0.00001 1.88794 117. RY*( 15) C 4 0.00001 3.05257 118. RY*( 16) C 4 0.00002 1.86915 119. RY*( 17) C 4 0.00001 2.95494 120. RY*( 18) C 4 0.00000 3.32648 121. RY*( 19) C 4 0.00000 1.13626 122. RY*( 20) C 4 0.00000 2.81092 123. RY*( 21) C 4 0.00000 18.00087 124. RY*( 22) C 4 0.00000 3.43467 125. RY*( 1) C 5 0.00637 1.32980 126. RY*( 2) C 5 0.00340 1.01771 127. RY*( 3) C 5 0.00081 0.96442 128. RY*( 4) C 5 0.00075 1.98732 129. RY*( 5) C 5 0.00051 2.18834 130. RY*( 6) C 5 0.00045 2.34265 131. RY*( 7) C 5 0.00033 1.91054 132. RY*( 8) C 5 0.00024 1.17603 133. RY*( 9) C 5 0.00015 2.62972 134. RY*( 10) C 5 0.00011 1.10887 135. RY*( 11) C 5 0.00006 2.00080 136. RY*( 12) C 5 0.00006 2.66951 137. RY*( 13) C 5 0.00003 3.19728 138. RY*( 14) C 5 0.00001 2.70325 139. RY*( 15) C 5 0.00001 2.60991 140. RY*( 16) C 5 0.00000 19.96710 141. RY*( 17) C 5 0.00000 2.00942 142. RY*( 18) C 5 0.00000 1.90128 143. RY*( 19) C 5 0.00001 1.22673 144. RY*( 20) C 5 0.00000 2.81858 145. RY*( 21) C 5 0.00001 1.72626 146. RY*( 22) C 5 0.00000 3.50140 147. RY*( 1) C 6 0.00740 1.44596 148. RY*( 2) C 6 0.00378 1.44451 149. RY*( 3) C 6 0.00118 1.37564 150. RY*( 4) C 6 0.00105 0.63752 151. RY*( 5) C 6 0.00064 2.26368 152. RY*( 6) C 6 0.00058 2.78844 153. RY*( 7) C 6 0.00041 2.83167 154. RY*( 8) C 6 0.00023 2.20623 155. RY*( 9) C 6 0.00024 1.60395 156. RY*( 10) C 6 0.00013 2.92707 157. RY*( 11) C 6 0.00010 3.18470 158. RY*( 12) C 6 0.00007 2.11072 159. RY*( 13) C 6 0.00003 3.76699 160. RY*( 14) C 6 0.00004 2.20578 161. RY*( 15) C 6 0.00001 1.13440 162. RY*( 16) C 6 0.00002 2.55017 163. RY*( 17) C 6 0.00000 1.30605 164. RY*( 18) C 6 0.00000 19.15310 165. RY*( 19) C 6 0.00000 2.81778 166. RY*( 20) C 6 0.00001 0.60666 167. RY*( 21) C 6 0.00000 2.15001 168. RY*( 22) C 6 0.00000 3.34572 169. RY*( 1) C 7 0.00605 1.33516 170. RY*( 2) C 7 0.00228 0.96989 171. RY*( 3) C 7 0.00077 2.12626 172. RY*( 4) C 7 0.00068 0.91214 173. RY*( 5) C 7 0.00057 1.76022 174. RY*( 6) C 7 0.00043 2.19870 175. RY*( 7) C 7 0.00021 2.54959 176. RY*( 8) C 7 0.00015 2.48794 177. RY*( 9) C 7 0.00013 1.32788 178. RY*( 10) C 7 0.00011 2.82907 179. RY*( 11) C 7 0.00007 1.48491 180. RY*( 12) C 7 0.00007 2.40997 181. RY*( 13) C 7 0.00001 2.17972 182. RY*( 14) C 7 0.00002 2.95621 183. RY*( 15) C 7 0.00001 3.23423 184. RY*( 16) C 7 0.00001 1.84708 185. RY*( 17) C 7 0.00000 0.41515 186. RY*( 18) C 7 0.00000 3.25089 187. RY*( 19) C 7 0.00000 2.84341 188. RY*( 20) C 7 0.00001 3.14412 189. RY*( 21) C 7 0.00001 16.88255 190. RY*( 22) C 7 0.00000 3.50958 191. RY*( 1) C 8 0.00621 1.32098 192. RY*( 2) C 8 0.00291 1.11421 193. RY*( 3) C 8 0.00087 2.00669 194. RY*( 4) C 8 0.00087 0.45716 195. RY*( 5) C 8 0.00041 2.15293 196. RY*( 6) C 8 0.00037 2.55595 197. RY*( 7) C 8 0.00017 2.24635 198. RY*( 8) C 8 0.00016 1.04293 199. RY*( 9) C 8 0.00012 1.48218 200. RY*( 10) C 8 0.00010 2.20635 201. RY*( 11) C 8 0.00005 2.37718 202. RY*( 12) C 8 0.00003 2.79419 203. RY*( 13) C 8 0.00002 1.91708 204. RY*( 14) C 8 0.00001 1.11096 205. RY*( 15) C 8 0.00002 1.08983 206. RY*( 16) C 8 0.00001 3.18309 207. RY*( 17) C 8 0.00000 2.36023 208. RY*( 18) C 8 0.00000 2.29176 209. RY*( 19) C 8 0.00000 20.33333 210. RY*( 20) C 8 0.00001 2.64110 211. RY*( 21) C 8 0.00000 2.53539 212. RY*( 22) C 8 0.00000 3.39553 213. RY*( 1) H 9 0.00094 1.46184 214. RY*( 2) H 9 0.00022 1.94731 215. RY*( 3) H 9 0.00014 1.83178 216. RY*( 4) H 9 0.00004 2.58056 217. RY*( 5) H 9 0.00004 2.66245 218. RY*( 1) H 10 0.00101 1.41353 219. RY*( 2) H 10 0.00020 1.91234 220. RY*( 3) H 10 0.00017 1.91074 221. RY*( 4) H 10 0.00006 2.65146 222. RY*( 5) H 10 0.00003 2.54149 223. RY*( 1) C 11 0.01200 1.19176 224. RY*( 2) C 11 0.00420 1.83291 225. RY*( 3) C 11 0.00220 1.19469 226. RY*( 4) C 11 0.00128 2.02208 227. RY*( 5) C 11 0.00029 1.63354 228. RY*( 6) C 11 0.00017 3.49045 229. RY*( 7) C 11 0.00018 0.54949 230. RY*( 8) C 11 0.00013 3.28626 231. RY*( 9) C 11 0.00004 1.35638 232. RY*( 10) C 11 0.00000 12.89998 233. RY*( 11) C 11 0.00000 0.66266 234. RY*( 12) C 11 0.00001 8.82228 235. RY*( 13) C 11 0.00000 1.54361 236. RY*( 14) C 11 0.00001 2.72167 237. RY*( 15) C 11 0.00000 1.84830 238. RY*( 16) C 11 0.00000 2.73199 239. RY*( 17) C 11 0.00000 2.63170 240. RY*( 18) C 11 0.00000 2.07426 241. RY*( 19) C 11 0.00001 3.11957 242. RY*( 20) C 11 0.00000 2.86066 243. RY*( 21) C 11 0.00000 2.54811 244. RY*( 22) C 11 0.00001 3.09480 245. RY*( 1) O 12 0.00430 0.91942 246. RY*( 2) O 12 0.00080 0.90817 247. RY*( 3) O 12 0.00078 1.08966 248. RY*( 4) O 12 0.00014 1.21823 249. RY*( 5) O 12 0.00009 2.24546 250. RY*( 6) O 12 0.00006 1.83657 251. RY*( 7) O 12 0.00003 2.32728 252. RY*( 8) O 12 0.00001 1.06837 253. RY*( 9) O 12 0.00000 4.75254 254. RY*( 10) O 12 0.00001 1.75116 255. RY*( 11) O 12 0.00001 0.90179 256. RY*( 12) O 12 0.00000 4.82862 257. RY*( 13) O 12 0.00000 3.63519 258. RY*( 14) O 12 0.00000 6.79017 259. RY*( 15) O 12 0.00001 1.55460 260. RY*( 16) O 12 0.00000 6.69728 261. RY*( 17) O 12 0.00000 49.56434 262. RY*( 18) O 12 0.00000 6.42235 263. RY*( 19) O 12 0.00000 2.28473 264. RY*( 20) O 12 0.00000 6.65499 265. RY*( 21) O 12 0.00001 1.49515 266. RY*( 22) O 12 0.00000 6.80365 267. RY*( 1) H 13 0.00265 0.54306 268. RY*( 2) H 13 0.00014 2.20720 269. RY*( 3) H 13 0.00009 2.26168 270. RY*( 4) H 13 0.00008 1.70352 271. RY*( 5) H 13 0.00004 2.65388 272. RY*( 1) H 14 0.00135 1.34191 273. RY*( 2) H 14 0.00019 1.92627 274. RY*( 3) H 14 0.00018 2.05934 275. RY*( 4) H 14 0.00005 2.61029 276. RY*( 5) H 14 0.00003 2.54302 277. RY*( 1) H 15 0.00085 1.21386 278. RY*( 2) H 15 0.00025 1.94362 279. RY*( 3) H 15 0.00015 1.90990 280. RY*( 4) H 15 0.00006 2.78521 281. RY*( 5) H 15 0.00004 2.61991 282. RY*( 1) H 16 0.00034 0.58610 283. RY*( 2) H 16 0.00016 2.06225 284. RY*( 3) H 16 0.00012 1.80074 285. RY*( 4) H 16 0.00006 2.08039 286. RY*( 5) H 16 0.00002 2.65713 287. RY*( 1) H 17 0.00140 0.56078 288. RY*( 2) H 17 0.00021 2.08066 289. RY*( 3) H 17 0.00010 1.90371 290. RY*( 4) H 17 0.00008 2.01647 291. RY*( 5) H 17 0.00004 2.75978 292. RY*( 1) H 18 0.00140 0.56078 293. RY*( 2) H 18 0.00021 2.08066 294. RY*( 3) H 18 0.00010 1.90371 295. RY*( 4) H 18 0.00008 2.01647 296. RY*( 5) H 18 0.00004 2.75978 297. BD*( 1) C 1 - O 2 0.00973 0.26121 298. BD*( 1) C 1 - H 16 0.00884 0.37603 299. BD*( 1) C 1 - H 17 0.01772 0.35687 300. BD*( 1) C 1 - H 18 0.01772 0.35687 301. BD*( 1) O 2 - C 3 0.02996 0.35010 302. BD*( 1) C 3 - C 4 0.03000 0.53389 303. BD*( 2) C 3 - C 4 0.39522 0.00480 313(v),308(v),105(g),194(v) 304. BD*( 1) C 3 - C 8 0.02329 0.53883 305. BD*( 1) C 4 - C 5 0.01306 0.57057 306. BD*( 1) C 4 - H 15 0.01447 0.41907 307. BD*( 1) C 5 - C 6 0.02488 0.56040 308. BD*( 2) C 5 - C 6 0.38363 0.02063 313(v),303(v),317(v),127(g) 150(g),105(v) 309. BD*( 1) C 5 - H 14 0.01501 0.43282 310. BD*( 1) C 6 - C 7 0.02230 0.55453 311. BD*( 1) C 6 - C 11 0.05867 0.45259 312. BD*( 1) C 7 - C 8 0.01223 0.57213 313. BD*( 2) C 7 - C 8 0.29798 0.01789 308(v),303(v),194(g),172(g) 314. BD*( 1) C 7 - H 10 0.01532 0.42021 315. BD*( 1) C 8 - H 9 0.01336 0.41749 316. BD*( 1) C 11 - O 12 0.00363 0.60760 317. BD*( 2) C 11 - O 12 0.12970 0.00628 308(v),229(g) 318. BD*( 1) C 11 - H 13 0.06803 0.35093 ------------------------------- Total Lewis 70.25709 ( 97.5793%) Valence non-Lewis 1.60476 ( 2.2288%) Rydberg non-Lewis 0.13815 ( 0.1919%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C8H8O2\ESSELMAN\15-May-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H8O2 4'- methoxybenzaldehyde\\0,1\C\O,1,1.424142022\C,2,1.355509881,1,118.89754 82\C,3,1.401389335,2,124.3173593,1,0.,0\C,4,1.385335642,3,119.5412531, 2,180.,0\C,5,1.396729659,4,120.9224045,3,0.,0\C,6,1.400413849,5,118.91 22907,4,0.,0\C,7,1.380869191,6,120.8778636,5,0.,0\H,8,1.082501747,7,12 1.611272,6,180.,0\H,7,1.085076364,6,119.4553269,5,180.,0\C,6,1.4708510 77,5,121.0786865,4,180.,0\O,11,1.212325395,6,125.2450613,5,0.,0\H,11,1 .110898246,6,114.5107622,5,180.,0\H,5,1.083220314,4,120.4818303,3,180. ,0\H,4,1.080753021,3,120.8703921,8,180.,0\H,1,1.087418262,2,105.717104 5,3,180.,0\H,1,1.093325023,2,111.2175326,3,-61.30306529,0\H,1,1.093325 023,2,111.2175326,3,61.30306529,0\\Version=ES64L-G16RevC.01\State=1-A' \HF=-460.2404158\RMSD=4.684e-09\Dipole=-1.5067846,0.,-0.7672012\Quadru pole=-9.2349339,-0.6792295,9.9141634,0.,-0.5513352,0.\PG=CS [SG(C8H6O2 ),X(H2)]\\@ The archive entry for this job was punched. TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 6 minutes 52.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.2 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 16:59:57 2026.