Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401978/Gau-10839.inp" -scrdir="/scratch/webmo-13362/401978/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=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; ---------- C8H7O2(-1) ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 O 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53414 B2 1.44613 B3 1.41977 B4 1.3687 B5 1.45117 B6 1.44932 B7 1.41827 B8 1.08595 B9 1.08573 B10 1.25706 B11 1.08593 B12 1.08503 B13 1.23895 B14 1.08955 B15 1.09367 B16 1.09367 A1 118.71776 A2 120.19007 A3 122.26671 A4 122.42144 A5 114.26618 A6 116.42093 A7 119.34774 A8 120.78546 A9 122.88004 A10 116.75223 A11 120.43591 A12 117.45841 A13 108.07593 A14 111.52882 A15 111.52882 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -60.00139 D14 60.00139 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534143 3 6 0 1.268254 0.000000 2.229003 4 6 0 1.304733 0.000000 3.648300 5 6 0 2.480463 0.000000 4.349020 6 6 0 3.775936 0.000000 3.695079 7 6 0 3.712263 0.000000 2.247157 8 6 0 2.521749 0.000000 1.565501 9 1 0 2.549314 0.000000 0.479900 10 1 0 4.657981 0.000000 1.713831 11 8 0 4.860878 0.000000 4.329977 12 1 0 2.481068 0.000000 5.434947 13 1 0 0.353635 0.000000 4.170515 14 8 0 -1.099377 0.000000 2.105429 15 1 0 -1.035775 0.000000 -0.338062 16 1 0 0.508663 0.881079 -0.401343 17 1 0 0.508663 -0.881079 -0.401343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534143 0.000000 3 C 2.564551 1.446132 0.000000 4 C 3.874587 2.484349 1.419766 0.000000 5 C 5.006662 3.751830 2.442114 1.368703 0.000000 6 C 5.283114 4.350556 2.904797 2.471645 1.451168 7 C 4.339425 3.780117 2.444076 2.785570 2.436218 8 C 2.968166 2.521944 1.418268 2.412297 2.783825 9 H 2.594090 2.758701 2.168058 3.404077 3.869733 10 H 4.963266 4.661446 3.428652 3.871233 3.418451 11 O 6.509750 5.607569 4.161856 3.620891 2.380492 12 H 5.974475 4.622983 3.427681 2.139129 1.085927 13 H 4.185482 2.659984 2.146159 1.085033 2.134305 14 O 2.375176 1.238950 2.370854 2.856606 4.224802 15 H 1.089549 2.139622 3.449402 4.622668 5.859408 16 H 1.093670 2.186583 2.876108 4.220147 5.218261 17 H 1.093670 2.186583 2.876108 4.220147 5.218261 6 7 8 9 10 6 C 0.000000 7 C 1.449321 0.000000 8 C 2.471454 1.371852 0.000000 9 H 3.441217 2.115573 1.085951 0.000000 10 H 2.168720 1.085735 2.141376 2.443167 0.000000 11 O 1.257059 2.378541 3.621306 4.490705 2.624003 12 H 2.168830 3.417287 3.869660 4.955517 4.311109 13 H 3.455167 3.870360 3.389220 4.294374 4.956076 14 O 5.127930 4.813727 3.661157 3.994407 5.770661 15 H 6.278438 5.406221 4.034790 3.677217 6.052200 16 H 5.313384 4.248989 2.949117 2.391056 4.739948 17 H 5.313384 4.248989 2.949117 2.391056 4.739948 11 12 13 14 15 11 O 0.000000 12 H 2.623825 0.000000 13 H 4.510063 2.474825 0.000000 14 O 6.361860 4.889303 2.525040 0.000000 15 H 7.520712 6.759868 4.717810 2.444318 0.000000 16 H 6.488719 6.223260 4.658565 3.105801 1.779212 17 H 6.488719 6.223260 4.658565 3.105801 1.779212 16 17 16 H 0.000000 17 H 1.762158 0.000000 Stoichiometry C8H7O2(1-) Framework group CS[SG(C8H5O2),X(H2)] Deg. of freedom 30 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 1.457477 2.742550 0.000000 2 6 0 0.075423 2.076576 0.000000 3 6 0 0.000000 0.632412 0.000000 4 6 0 -1.262758 -0.016570 0.000000 5 6 0 -1.383625 -1.379926 0.000000 6 6 0 -0.232146 -2.263094 0.000000 7 6 0 1.044594 -1.577188 0.000000 8 6 0 1.141869 -0.208789 0.000000 9 1 0 2.131814 0.237640 0.000000 10 1 0 1.935586 -2.197634 0.000000 11 8 0 -0.333128 -3.516090 0.000000 12 1 0 -2.361635 -1.851874 0.000000 13 1 0 -2.146076 0.613545 0.000000 14 8 0 -0.916469 2.818969 0.000000 15 1 0 1.312393 3.822396 0.000000 16 1 0 2.039844 2.458538 0.881079 17 1 0 2.039844 2.458538 -0.881079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6734397 0.8045343 0.6626962 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 0.8588500000D+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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 **** 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 **** There are 241 symmetry adapted cartesian basis functions of A' symmetry. There are 91 symmetry adapted cartesian basis functions of A" symmetry. There are 221 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 470.2377583023 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 312 RedAO= T EigKep= 2.61D-06 NBF= 221 91 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 221 91 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -459.722202138 A.U. after 18 cycles NFock= 18 Conv=0.46D-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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95190 -18.90945 -10.10837 -10.07058 -10.04715 Alpha occ. eigenvalues -- -10.03576 -10.02783 -10.01707 -10.01150 -10.01027 Alpha occ. eigenvalues -- -0.88002 -0.83284 -0.69573 -0.62092 -0.59875 Alpha occ. eigenvalues -- -0.56956 -0.46108 -0.45432 -0.40507 -0.34979 Alpha occ. eigenvalues -- -0.32243 -0.31288 -0.30247 -0.29106 -0.27655 Alpha occ. eigenvalues -- -0.26929 -0.25162 -0.24224 -0.22255 -0.21895 Alpha occ. eigenvalues -- -0.19663 -0.16340 -0.11406 -0.10922 -0.07552 Alpha occ. eigenvalues -- -0.04595 Alpha virt. eigenvalues -- 0.09804 0.10254 0.12884 0.13558 0.13581 Alpha virt. eigenvalues -- 0.14862 0.15255 0.15543 0.16639 0.17497 Alpha virt. eigenvalues -- 0.18065 0.18560 0.20002 0.20399 0.20684 Alpha virt. eigenvalues -- 0.20965 0.21889 0.22480 0.23431 0.25045 Alpha virt. eigenvalues -- 0.25859 0.26035 0.26602 0.27595 0.27891 Alpha virt. eigenvalues -- 0.28463 0.29287 0.29993 0.30023 0.30916 Alpha virt. eigenvalues -- 0.31054 0.32134 0.33481 0.33715 0.34312 Alpha virt. eigenvalues -- 0.34418 0.35121 0.35413 0.36122 0.36447 Alpha virt. eigenvalues -- 0.36945 0.39056 0.39629 0.41219 0.41243 Alpha virt. eigenvalues -- 0.41722 0.42009 0.43541 0.43904 0.44628 Alpha virt. eigenvalues -- 0.46668 0.47677 0.48988 0.49705 0.51551 Alpha virt. eigenvalues -- 0.53384 0.53716 0.55162 0.56070 0.60192 Alpha virt. eigenvalues -- 0.61722 0.63007 0.63877 0.64482 0.65115 Alpha virt. eigenvalues -- 0.66682 0.66788 0.68216 0.68824 0.68956 Alpha virt. eigenvalues -- 0.70666 0.71622 0.73752 0.73914 0.74281 Alpha virt. eigenvalues -- 0.74889 0.76384 0.77062 0.79890 0.80167 Alpha virt. eigenvalues -- 0.80469 0.82400 0.82927 0.83346 0.84745 Alpha virt. eigenvalues -- 0.85617 0.86612 0.86747 0.89895 0.91534 Alpha virt. eigenvalues -- 0.91914 0.92604 0.92687 0.93209 0.97010 Alpha virt. eigenvalues -- 0.97534 0.98704 0.99038 0.99740 1.00446 Alpha virt. eigenvalues -- 1.02917 1.03339 1.05321 1.11537 1.13348 Alpha virt. eigenvalues -- 1.15004 1.15665 1.18206 1.19503 1.22607 Alpha virt. eigenvalues -- 1.25512 1.25911 1.26773 1.26875 1.27866 Alpha virt. eigenvalues -- 1.30117 1.31495 1.31953 1.33172 1.35355 Alpha virt. eigenvalues -- 1.37253 1.37863 1.39527 1.40118 1.41153 Alpha virt. eigenvalues -- 1.43380 1.44193 1.44339 1.47425 1.49301 Alpha virt. eigenvalues -- 1.50404 1.51584 1.52584 1.56590 1.57135 Alpha virt. eigenvalues -- 1.63152 1.64975 1.65704 1.67793 1.72304 Alpha virt. eigenvalues -- 1.78162 1.78321 1.81476 1.83588 1.84992 Alpha virt. eigenvalues -- 1.86019 1.87280 1.90769 1.91753 1.93846 Alpha virt. eigenvalues -- 1.95325 1.96538 2.00579 2.01613 2.08826 Alpha virt. eigenvalues -- 2.09905 2.10755 2.15351 2.17599 2.18527 Alpha virt. eigenvalues -- 2.24948 2.33897 2.34151 2.37730 2.41518 Alpha virt. eigenvalues -- 2.45407 2.47213 2.50480 2.50544 2.54834 Alpha virt. eigenvalues -- 2.62360 2.67827 2.69776 2.75506 2.75604 Alpha virt. eigenvalues -- 2.78241 2.80263 2.81321 2.82969 2.85336 Alpha virt. eigenvalues -- 2.90357 2.91075 2.91916 2.93128 2.95597 Alpha virt. eigenvalues -- 3.01029 3.02787 3.03318 3.06550 3.09777 Alpha virt. eigenvalues -- 3.16140 3.19155 3.23183 3.25651 3.25873 Alpha virt. eigenvalues -- 3.26736 3.27771 3.30840 3.34128 3.35553 Alpha virt. eigenvalues -- 3.41702 3.44071 3.45917 3.47015 3.49764 Alpha virt. eigenvalues -- 3.51544 3.51892 3.53145 3.54004 3.55397 Alpha virt. eigenvalues -- 3.58498 3.60664 3.62436 3.62575 3.63638 Alpha virt. eigenvalues -- 3.67951 3.70963 3.72189 3.74297 3.74506 Alpha virt. eigenvalues -- 3.76159 3.77810 3.79926 3.81079 3.81381 Alpha virt. eigenvalues -- 3.85304 3.85420 3.86201 3.91552 3.92689 Alpha virt. eigenvalues -- 3.93619 3.96584 4.03260 4.05436 4.08187 Alpha virt. eigenvalues -- 4.11043 4.20281 4.21594 4.26370 4.28393 Alpha virt. eigenvalues -- 4.30918 4.31837 4.42800 4.47768 4.59957 Alpha virt. eigenvalues -- 4.68900 4.84885 4.88451 5.07835 5.23111 Alpha virt. eigenvalues -- 5.26597 5.31434 5.53026 5.60700 6.16934 Alpha virt. eigenvalues -- 6.20274 6.97268 7.01040 7.02779 7.07726 Alpha virt. eigenvalues -- 7.20651 7.23159 7.40856 7.43122 7.44658 Alpha virt. eigenvalues -- 7.47580 23.87257 24.08403 24.15762 24.19338 Alpha virt. eigenvalues -- 24.22963 24.28167 24.29563 24.38267 50.20664 Alpha virt. eigenvalues -- 50.24972 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.95190 -18.90945 -10.10837 -10.07058 -10.04715 1 1 C 1S -0.00002 0.00000 0.00105 0.00000 0.56294 2 2S 0.00009 0.00000 0.00078 0.00000 0.46306 3 2PX -0.00011 0.00000 -0.00026 -0.00001 0.00010 4 2PY 0.00006 0.00001 -0.00006 -0.00002 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00058 0.00006 0.00072 0.00003 0.02104 7 3PX 0.00079 0.00001 -0.00011 0.00011 0.00014 8 3PY -0.00002 -0.00005 -0.00041 0.00006 -0.00010 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00344 -0.00042 0.00829 -0.00064 -0.01177 11 4PX -0.00032 -0.00005 -0.00102 -0.00010 0.00338 12 4PY -0.00357 0.00023 -0.00306 0.00077 0.00165 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00647 0.00418 0.05458 -0.00566 -0.03910 15 5PX 0.00137 -0.00076 -0.00890 0.00008 0.00700 16 5PY 0.00034 -0.00052 -0.00596 0.00185 0.00522 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00004 0.00000 -0.00009 0.00002 -0.00005 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00003 -0.00001 0.00010 -0.00001 -0.00001 22 6D-2 -0.00013 0.00001 0.00002 0.00001 -0.00006 23 7D 0 0.00012 0.00001 0.00100 -0.00006 0.00127 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 -0.00102 0.00010 -0.00035 0.00014 0.00002 27 7D-2 0.00084 -0.00002 0.00003 -0.00020 -0.00100 28 2 C 1S 0.00001 0.00000 0.56306 0.00002 -0.00105 29 2S -0.00005 0.00000 0.46296 0.00003 -0.00094 30 2PX -0.00020 0.00000 0.00019 0.00001 0.00038 31 2PY 0.00017 0.00001 0.00055 -0.00001 0.00024 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00089 -0.00003 0.02358 -0.00021 0.00097 34 3PX -0.00065 -0.00002 -0.00351 -0.00009 -0.00012 35 3PY 0.00018 -0.00007 -0.00136 0.00004 -0.00056 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01248 0.00147 -0.00752 0.00656 0.00385 38 4PX -0.01726 0.00047 -0.01099 0.00034 0.00386 39 4PY 0.00805 -0.00109 0.00369 -0.00377 0.00054 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00843 -0.00811 -0.08253 0.06854 0.07052 42 5PX 0.00325 -0.00216 -0.03750 0.00134 0.01075 43 5PY 0.00105 0.00016 -0.00323 -0.01324 -0.00383 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00018 0.00000 -0.00104 0.00001 -0.00006 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 -0.00003 0.00000 -0.00003 0.00002 0.00016 49 6D-2 -0.00011 0.00000 -0.00064 -0.00001 0.00032 50 7D 0 -0.00113 -0.00002 -0.00099 -0.00014 0.00031 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 -0.00008 -0.00219 0.00016 -0.00273 54 7D-2 0.00219 -0.00004 -0.00259 -0.00003 -0.00441 55 3 C 1S -0.00001 0.00000 0.00121 -0.00013 -0.00019 56 2S 0.00005 0.00001 0.00094 0.00002 -0.00006 57 2PX -0.00001 0.00000 0.00003 0.00000 0.00004 58 2PY 0.00010 0.00005 0.00078 -0.00009 0.00015 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00030 -0.00035 0.00240 -0.00124 -0.00125 61 3PX 0.00020 -0.00003 -0.00005 0.00005 -0.00032 62 3PY -0.00074 -0.00017 -0.00313 0.00098 -0.00120 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00374 0.00197 -0.00795 -0.00553 0.00095 65 4PX 0.01908 -0.00081 0.01092 -0.00025 -0.00245 66 4PY -0.00106 -0.00305 0.00761 -0.00650 -0.00063 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01401 0.02390 0.07096 0.00924 -0.03917 69 5PX 0.01207 0.00277 0.10333 -0.01267 0.03819 70 5PY -0.00039 0.00166 0.01697 -0.05288 -0.02298 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00003 0.00000 -0.00011 0.00002 0.00014 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 0.00002 -0.00005 -0.00034 -0.00009 0.00004 76 6D-2 -0.00014 0.00001 0.00008 0.00002 0.00015 77 7D 0 0.00003 -0.00009 0.00192 0.00048 -0.00077 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 0.00089 -0.00001 0.00968 -0.00031 0.00086 81 7D-2 0.00203 -0.00005 -0.00232 0.00000 -0.00382 82 4 C 1S -0.00001 0.00000 -0.00005 -0.00004 -0.00004 83 2S 0.00004 -0.00001 0.00004 0.00001 -0.00002 84 2PX 0.00001 0.00008 -0.00002 0.00007 -0.00003 85 2PY -0.00002 -0.00006 0.00021 -0.00019 0.00012 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00069 0.00065 -0.00151 -0.00058 0.00027 88 3PX -0.00045 -0.00044 -0.00040 -0.00052 0.00043 89 3PY -0.00006 -0.00005 -0.00116 0.00143 -0.00047 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.01021 -0.00939 0.01137 -0.00628 -0.00373 92 4PX 0.00487 -0.00217 0.00863 -0.00248 0.00122 93 4PY 0.00432 0.00352 -0.00003 0.00569 0.00217 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.02321 0.00587 0.11687 -0.08715 0.01977 96 5PX 0.00784 -0.00491 0.02476 -0.01122 0.01912 97 5PY 0.00653 -0.00604 0.00805 0.01134 0.03151 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00001 0.00000 0.00014 0.00013 0.00004 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 -0.00008 -0.00002 -0.00004 0.00006 0.00000 103 6D-2 -0.00008 0.00000 0.00001 -0.00011 0.00000 104 7D 0 -0.00008 0.00026 -0.00121 -0.00069 0.00001 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 -0.00025 0.00025 0.00258 0.00134 0.00128 108 7D-2 0.00064 0.00082 -0.00515 0.00176 -0.00085 109 5 C 1S 0.00000 -0.00001 -0.00002 0.00174 0.00000 110 2S 0.00000 0.00007 0.00001 0.00143 0.00000 111 2PX -0.00002 -0.00001 0.00016 0.00043 0.00002 112 2PY 0.00005 -0.00009 0.00009 -0.00042 -0.00001 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00002 -0.00070 0.00027 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5S 0.18121 150 5PX 0.32258 151 5PY 0.09111 152 5PZ 0.02404 153 6D 0 0.00255 154 6D+1 0.00136 155 6D-1 0.00663 156 6D+2 0.00935 157 6D-2 0.01443 158 7D 0 0.00437 159 7D+1 0.01968 160 7D-1 0.05453 161 7D+2 0.03539 162 7D-2 0.10585 163 7 C 1S 1.10325 164 2S 0.88515 165 2PX 0.22688 166 2PY 0.24115 167 2PZ 0.18634 168 3S 0.77222 169 3PX 0.49886 170 3PY 0.51883 171 3PZ 0.44650 172 4S 0.40426 173 4PX 0.23357 174 4PY 0.18227 175 4PZ 0.39134 176 5S -0.12820 177 5PX 0.06083 178 5PY -0.05630 179 5PZ 0.03320 180 6D 0 0.00163 181 6D+1 0.00054 182 6D-1 0.00152 183 6D+2 0.00512 184 6D-2 0.00526 185 7D 0 0.00375 186 7D+1 0.00850 187 7D-1 0.01664 188 7D+2 0.01051 189 7D-2 0.02423 190 8 C 1S 1.10333 191 2S 0.88496 192 2PX 0.23142 193 2PY 0.24819 194 2PZ 0.16859 195 3S 0.78137 196 3PX 0.50408 197 3PY 0.53792 198 3PZ 0.41044 199 4S 0.38093 200 4PX 0.21977 201 4PY 0.16929 202 4PZ 0.35867 203 5S 0.46312 204 5PX 0.04766 205 5PY 0.15510 206 5PZ 0.07099 207 6D 0 0.00165 208 6D+1 0.00084 209 6D-1 0.00260 210 6D+2 0.00528 211 6D-2 0.00546 212 7D 0 0.00366 213 7D+1 0.00960 214 7D-1 0.03310 215 7D+2 0.01900 216 7D-2 0.02593 217 9 H 1S 0.28318 218 2S 0.53474 219 3S 0.10273 220 4PX 0.01486 221 4PY 0.00597 222 4PZ 0.00631 223 10 H 1S 0.28064 224 2S 0.53108 225 3S 0.11371 226 4PX 0.01233 227 4PY 0.00808 228 4PZ 0.00713 229 11 O 1S 1.08393 230 2S 0.90897 231 2PX 0.37881 232 2PY 0.29206 233 2PZ 0.29954 234 3S 1.00141 235 3PX 0.75734 236 3PY 0.62418 237 3PZ 0.62456 238 4S 0.93254 239 4PX 0.63190 240 4PY 0.37314 241 4PZ 0.53784 242 5S 0.06406 243 5PX 0.07175 244 5PY -0.00734 245 5PZ 0.04243 246 6D 0 0.00041 247 6D+1 0.00001 248 6D-1 0.00052 249 6D+2 0.00127 250 6D-2 0.00045 251 7D 0 0.00204 252 7D+1 0.00004 253 7D-1 0.01034 254 7D+2 0.00630 255 7D-2 0.00630 256 12 H 1S 0.28063 257 2S 0.53061 258 3S 0.11218 259 4PX 0.01432 260 4PY 0.00615 261 4PZ 0.00695 262 13 H 1S 0.28049 263 2S 0.51718 264 3S 0.08723 265 4PX 0.01242 266 4PY 0.00926 267 4PZ 0.00582 268 14 O 1S 1.08393 269 2S 0.90897 270 2PX 0.33277 271 2PY 0.35277 272 2PZ 0.28541 273 3S 1.00582 274 3PX 0.68610 275 3PY 0.72008 276 3PZ 0.60005 277 4S 0.92615 278 4PX 0.44891 279 4PY 0.53689 280 4PZ 0.51443 281 5S 0.06958 282 5PX 0.01888 283 5PY 0.03344 284 5PZ 0.02674 285 6D 0 0.00044 286 6D+1 0.00038 287 6D-1 0.00022 288 6D+2 0.00055 289 6D-2 0.00131 290 7D 0 0.00194 291 7D+1 0.00736 292 7D-1 0.00399 293 7D+2 0.00688 294 7D-2 0.00639 295 15 H 1S 0.28048 296 2S 0.49005 297 3S 0.08346 298 4PX 0.00487 299 4PY 0.01494 300 4PZ 0.00494 301 16 H 1S 0.27805 302 2S 0.49909 303 3S 0.08301 304 4PX 0.00809 305 4PY 0.00555 306 4PZ 0.01118 307 17 H 1S 0.27805 308 2S 0.49909 309 3S 0.08301 310 4PX 0.00809 311 4PY 0.00555 312 4PZ 0.01118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.702583 0.142896 -0.400829 -0.059994 0.015681 0.001094 2 C 0.142896 6.642282 -1.407361 -0.290474 0.319574 -0.189765 3 C -0.400829 -1.407361 7.600986 -0.041191 -0.106809 -0.437253 4 C -0.059994 -0.290474 -0.041191 6.601738 -0.394797 0.477576 5 C 0.015681 0.319574 -0.106809 -0.394797 7.677481 -0.250482 6 C 0.001094 -0.189765 -0.437253 0.477576 -0.250482 5.651365 7 C -0.065766 0.296483 0.104340 -0.244111 -1.376982 -0.425569 8 C 0.017761 -0.120106 -0.007871 -0.157133 -0.254884 0.772864 9 H -0.035056 0.072092 -0.120466 0.045137 -0.020595 -0.011106 10 H 0.002476 0.001000 0.009487 -0.029680 0.075619 -0.009362 11 O -0.000429 0.008062 0.032107 -0.089571 -0.147455 0.568187 12 H -0.000429 0.007821 0.002729 -0.160201 0.445770 -0.016122 13 H 0.006439 0.015182 -0.048893 0.392767 -0.055580 0.000011 14 O -0.050614 0.341070 -0.182788 0.112651 0.042431 -0.002519 15 H 0.444928 -0.039916 -0.012706 0.004089 0.000369 -0.000590 16 H 0.399854 -0.071631 0.016504 -0.009462 0.001260 0.000361 17 H 0.399854 -0.071631 0.016504 -0.009462 0.001260 0.000361 7 8 9 10 11 12 1 C -0.065766 0.017761 -0.035056 0.002476 -0.000429 -0.000429 2 C 0.296483 -0.120106 0.072092 0.001000 0.008062 0.007821 3 C 0.104340 -0.007871 -0.120466 0.009487 0.032107 0.002729 4 C -0.244111 -0.157133 0.045137 -0.029680 -0.089571 -0.160201 5 C -1.376982 -0.254884 -0.020595 0.075619 -0.147455 0.445770 6 C -0.425569 0.772864 -0.011106 -0.009362 0.568187 -0.016122 7 C 8.623075 -1.228718 0.099399 0.379195 -0.163507 0.087157 8 C -1.228718 7.848718 0.275390 -0.100685 -0.100008 -0.039396 9 H 0.099399 0.275390 0.659334 -0.011045 -0.001043 0.000180 10 H 0.379195 -0.100685 -0.011045 0.628745 0.007746 -0.000677 11 O -0.163507 -0.100008 -0.001043 0.007746 8.523902 0.007698 12 H 0.087157 -0.039396 0.000180 -0.000677 0.007698 0.626020 13 H -0.036439 0.052910 -0.000787 0.000150 -0.000862 -0.009933 14 O 0.006939 -0.133814 0.000084 0.000017 -0.000030 0.000226 15 H 0.000800 -0.016149 0.000406 -0.000003 0.000000 0.000000 16 H 0.010776 0.017038 -0.002067 -0.000003 0.000004 -0.000001 17 H 0.010776 0.017038 -0.002067 -0.000003 0.000004 -0.000001 13 14 15 16 17 1 C 0.006439 -0.050614 0.444928 0.399854 0.399854 2 C 0.015182 0.341070 -0.039916 -0.071631 -0.071631 3 C -0.048893 -0.182788 -0.012706 0.016504 0.016504 4 C 0.392767 0.112651 0.004089 -0.009462 -0.009462 5 C -0.055580 0.042431 0.000369 0.001260 0.001260 6 C 0.000011 -0.002519 -0.000590 0.000361 0.000361 7 C -0.036439 0.006939 0.000800 0.010776 0.010776 8 C 0.052910 -0.133814 -0.016149 0.017038 0.017038 9 H -0.000787 0.000084 0.000406 -0.002067 -0.002067 10 H 0.000150 0.000017 -0.000003 -0.000003 -0.000003 11 O -0.000862 -0.000030 0.000000 0.000004 0.000004 12 H -0.009933 0.000226 0.000000 -0.000001 -0.000001 13 H 0.594970 0.002437 -0.000031 0.000029 0.000029 14 O 0.002437 8.435403 0.000091 0.004415 0.004415 15 H -0.000031 0.000091 0.552673 -0.027609 -0.027609 16 H 0.000029 0.004415 -0.027609 0.583215 -0.037724 17 H 0.000029 0.004415 -0.027609 -0.037724 0.583215 Mulliken charges: 1 1 C -0.520447 2 C 0.344420 3 C 0.983510 4 C -0.147882 5 C 0.028139 6 C -0.129051 7 C -0.077849 8 C -0.842958 9 H 0.052212 10 H 0.047023 11 O -0.644805 12 H 0.049159 13 H 0.087602 14 O -0.580412 15 H 0.121257 16 H 0.115041 17 H 0.115041 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.169107 2 C 0.344420 3 C 0.983510 4 C -0.060281 5 C 0.077298 6 C -0.129051 7 C -0.030826 8 C -0.790746 11 O -0.644805 14 O -0.580412 Electronic spatial extent (au): = 1659.5309 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9161 Y= 4.1303 Z= 0.0000 Tot= 5.0560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3442 YY= -111.3588 ZZ= -63.9688 XY= 3.4988 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5464 YY= -31.4682 ZZ= 15.9218 XY= 3.4988 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0638 YYY= 77.9550 ZZZ= 0.0000 XYY= 28.9738 XXY= -5.0523 XXZ= 0.0000 XZZ= -0.2281 YZZ= 4.1175 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.0366 YYYY= -2348.4170 ZZZZ= -84.6545 XXXY= -89.8812 XXXZ= 0.0000 YYYX= -77.9371 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -404.7064 XXZZ= -105.2699 YYZZ= -301.5451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.4656 N-N= 4.702377583023D+02 E-N=-2.025934628303D+03 KE= 4.578967449807D+02 Symmetry A' KE= 4.417417211699D+02 Symmetry A" KE= 1.615502381077D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.951902 29.127325 2 O -18.909454 29.127996 3 O -10.108369 15.957237 4 O -10.070583 15.957344 5 O -10.047150 15.953717 6 O -10.035761 15.952246 7 O -10.027833 15.952063 8 O -10.017072 15.951694 9 O -10.011503 15.952103 10 O -10.010269 15.952124 11 O -0.880023 2.624669 12 O -0.832836 2.585218 13 O -0.695730 1.571741 14 O -0.620921 1.500917 15 O -0.598746 1.626986 16 O -0.569560 1.632094 17 O -0.461080 1.767920 18 O -0.454324 1.433627 19 O -0.405070 1.383142 20 O -0.349792 1.485507 21 O -0.322435 1.521716 22 O -0.312884 1.001304 23 O -0.302471 1.543635 24 O -0.291060 1.361511 25 O -0.276549 1.487847 26 O -0.269290 1.667241 27 O -0.251619 1.692463 28 O -0.242238 1.152981 29 O -0.222555 2.018818 30 O -0.218954 1.596018 31 O -0.196628 1.492936 32 O -0.163402 1.570400 33 O -0.114056 1.104798 34 O -0.109222 2.294230 35 O -0.075522 2.294797 36 O -0.045948 1.652011 37 V 0.098038 1.653243 38 V 0.102543 0.268076 39 V 0.128839 0.228241 40 V 0.135578 1.122530 41 V 0.135808 0.222142 42 V 0.148625 0.215538 43 V 0.152553 0.324507 44 V 0.155430 0.247269 45 V 0.166391 0.249106 46 V 0.174967 0.469776 47 V 0.180653 0.258921 48 V 0.185602 0.220861 49 V 0.200017 0.300258 50 V 0.203992 0.293181 51 V 0.206842 1.197853 52 V 0.209649 0.278859 53 V 0.218893 0.328361 54 V 0.224797 0.256164 55 V 0.234307 0.411640 56 V 0.250446 0.314258 57 V 0.258591 0.519855 58 V 0.260351 0.504202 59 V 0.266022 0.312378 60 V 0.275955 0.335018 61 V 0.278910 0.449189 62 V 0.284634 0.406916 63 V 0.292871 0.682145 64 V 0.299930 0.945455 65 V 0.300227 0.549516 66 V 0.309156 0.565036 67 V 0.310543 0.724507 68 V 0.321340 0.553297 69 V 0.334813 0.560810 70 V 0.337145 0.684418 71 V 0.343117 0.655686 72 V 0.344179 1.430684 73 V 0.351214 0.639533 74 V 0.354131 0.734377 75 V 0.361224 0.697868 76 V 0.364471 0.635096 77 V 0.369445 0.752179 78 V 0.390555 0.838125 79 V 0.396290 0.770024 80 V 0.412187 0.760721 81 V 0.412427 1.036911 82 V 0.417224 1.459277 83 V 0.420094 0.984549 84 V 0.435410 0.789476 85 V 0.439042 1.250072 86 V 0.446278 1.105295 87 V 0.466677 1.163631 88 V 0.476767 0.854935 89 V 0.489881 0.892890 90 V 0.497054 1.005948 91 V 0.515510 1.631684 92 V 0.533836 0.950028 93 V 0.537165 1.529913 94 V 0.551624 1.423412 95 V 0.560698 1.975660 96 V 0.601924 1.934268 97 V 0.617219 1.345971 98 V 0.630067 1.814501 99 V 0.638774 1.194615 100 V 0.644823 1.656720 101 V 0.651151 1.649212 102 V 0.666825 1.288760 103 V 0.667883 1.673380 104 V 0.682159 1.458783 105 V 0.688238 1.712879 106 V 0.689556 1.389001 107 V 0.706660 1.412607 108 V 0.716220 1.487300 109 V 0.737518 1.491280 110 V 0.739139 1.448127 111 V 0.742810 1.689002 112 V 0.748891 1.474009 113 V 0.763836 2.269122 114 V 0.770624 1.380643 115 V 0.798901 2.139736 116 V 0.801673 1.489133 117 V 0.804692 1.705675 118 V 0.824004 1.666849 119 V 0.829265 1.527175 120 V 0.833456 1.878129 121 V 0.847449 1.745147 122 V 0.856166 2.372549 123 V 0.866118 1.374253 124 V 0.867466 1.845063 125 V 0.898949 1.762598 126 V 0.915343 1.406641 127 V 0.919144 2.195858 128 V 0.926042 1.491690 129 V 0.926869 2.317679 130 V 0.932092 2.218022 131 V 0.970102 2.153602 132 V 0.975339 2.003145 133 V 0.987041 1.979543 134 V 0.990385 1.541821 135 V 0.997405 1.697368 136 V 1.004458 1.699578 137 V 1.029166 1.451771 138 V 1.033393 1.654362 139 V 1.053207 1.918841 140 V 1.115366 1.649968 141 V 1.133481 2.115362 142 V 1.150036 1.630859 143 V 1.156649 1.959777 144 V 1.182057 1.847049 145 V 1.195025 1.604615 146 V 1.226073 1.889447 147 V 1.255118 1.932146 148 V 1.259107 2.103692 149 V 1.267733 1.837493 150 V 1.268750 2.080331 151 V 1.278664 1.924110 152 V 1.301168 2.275803 153 V 1.314954 2.065936 154 V 1.319526 2.217747 155 V 1.331716 2.348352 156 V 1.353548 2.258563 157 V 1.372527 2.449026 158 V 1.378627 1.936208 159 V 1.395270 2.335630 160 V 1.401181 2.023079 161 V 1.411533 2.232783 162 V 1.433804 2.382092 163 V 1.441926 2.232840 164 V 1.443391 2.731289 165 V 1.474255 2.729663 166 V 1.493012 2.495160 167 V 1.504040 2.266990 168 V 1.515845 2.404756 169 V 1.525844 2.539721 170 V 1.565902 2.517334 171 V 1.571350 2.104014 172 V 1.631524 2.622777 173 V 1.649754 2.878218 174 V 1.657045 2.559380 175 V 1.677931 2.215972 176 V 1.723039 2.927534 177 V 1.781616 2.401545 178 V 1.783210 3.080864 179 V 1.814758 3.166726 180 V 1.835880 3.102516 181 V 1.849919 2.431012 182 V 1.860191 2.756548 183 V 1.872799 3.259194 184 V 1.907690 2.876009 185 V 1.917526 2.528757 186 V 1.938465 3.346016 187 V 1.953254 3.022156 188 V 1.965384 2.759370 189 V 2.005786 2.671983 190 V 2.016128 3.411760 191 V 2.088262 3.464638 192 V 2.099046 3.419348 193 V 2.107545 3.025201 194 V 2.153507 2.886297 195 V 2.175995 2.970822 196 V 2.185274 3.297577 197 V 2.249478 3.399926 198 V 2.338970 3.758298 199 V 2.341513 3.811314 200 V 2.377299 3.647016 201 V 2.415182 3.234059 202 V 2.454073 3.955981 203 V 2.472126 4.070047 204 V 2.504797 4.539054 205 V 2.505444 3.196121 206 V 2.548342 3.689490 207 V 2.623599 3.810146 208 V 2.678272 3.919985 209 V 2.697757 4.094030 210 V 2.755058 4.408953 211 V 2.756045 4.026185 212 V 2.782412 4.429404 213 V 2.802631 5.953026 214 V 2.813205 4.026391 215 V 2.829687 3.828175 216 V 2.853356 4.144288 217 V 2.903566 4.100813 218 V 2.910750 4.186461 219 V 2.919164 4.232063 220 V 2.931282 4.432971 221 V 2.955967 5.980758 222 V 3.010288 6.270536 223 V 3.027873 6.175060 224 V 3.033178 6.183416 225 V 3.065500 4.980477 226 V 3.097766 6.191865 227 V 3.161397 5.137185 228 V 3.191553 5.578129 229 V 3.231828 5.676522 230 V 3.256514 5.289263 231 V 3.258735 5.359773 232 V 3.267357 5.630096 233 V 3.277711 5.589653 234 V 3.308401 5.325114 235 V 3.341282 5.452155 236 V 3.355534 5.547952 237 V 3.417021 5.698475 238 V 3.440709 6.068080 239 V 3.459168 5.042605 240 V 3.470150 4.983435 241 V 3.497638 5.049357 242 V 3.515436 5.080411 243 V 3.518916 5.834336 244 V 3.531453 5.010410 245 V 3.540042 6.315124 246 V 3.553968 5.878502 247 V 3.584980 5.731462 248 V 3.606642 6.706317 249 V 3.624356 5.204386 250 V 3.625749 5.846289 251 V 3.636383 5.537473 252 V 3.679505 5.274526 253 V 3.709633 5.274983 254 V 3.721886 6.154818 255 V 3.742970 5.995420 256 V 3.745055 5.283458 257 V 3.761592 6.020187 258 V 3.778095 5.338739 259 V 3.799256 6.075892 260 V 3.810788 6.483111 261 V 3.813806 5.400924 262 V 3.853042 6.099402 263 V 3.854198 5.389662 264 V 3.862013 6.430174 265 V 3.915517 6.249426 266 V 3.926895 5.521478 267 V 3.936193 6.137432 268 V 3.965838 6.221002 269 V 4.032596 5.961473 270 V 4.054355 6.049938 271 V 4.081870 6.023021 272 V 4.110433 6.234471 273 V 4.202815 6.250981 274 V 4.215937 6.423645 275 V 4.263703 6.506339 276 V 4.283930 6.062998 277 V 4.309179 6.311480 278 V 4.318368 6.217276 279 V 4.428005 6.577027 280 V 4.477677 7.083244 281 V 4.599570 7.323963 282 V 4.689005 6.870689 283 V 4.848847 7.302549 284 V 4.884508 7.651118 285 V 5.078347 8.308753 286 V 5.231113 11.826523 287 V 5.265974 11.826977 288 V 5.314338 8.966501 289 V 5.530263 11.725619 290 V 5.607005 11.241543 291 V 6.169342 12.231886 292 V 6.202741 12.214877 293 V 6.972680 10.205685 294 V 7.010396 10.201456 295 V 7.027795 10.268200 296 V 7.077264 10.282109 297 V 7.206511 10.450298 298 V 7.231595 10.435572 299 V 7.408562 10.687097 300 V 7.431223 10.653149 301 V 7.446579 10.687172 302 V 7.475799 10.660378 303 V 23.872572 60.292339 304 V 24.084029 60.320261 305 V 24.157622 60.375020 306 V 24.193378 60.372470 307 V 24.229630 60.382971 308 V 24.281666 60.481367 309 V 24.295632 60.459434 310 V 24.382671 60.488983 311 V 50.206644 123.681561 312 V 50.249717 123.682449 Total kinetic energy from orbitals= 4.578967449807D+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: C8H7O2(-1) Storage needed: 293400 in NPA, 390628 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -9.90772 2 C 1 S Val( 2S) 1.11437 -0.14221 3 C 1 S Ryd( 3S) 0.00077 0.79460 4 C 1 S Ryd( 4S) 0.00035 1.22812 5 C 1 S Ryd( 5S) 0.00000 23.42321 6 C 1 px Val( 2p) 1.13711 0.01843 7 C 1 px Ryd( 4p) 0.00161 0.67237 8 C 1 px Ryd( 3p) 0.00029 0.51859 9 C 1 px Ryd( 5p) 0.00005 3.00504 10 C 1 py Val( 2p) 1.19601 0.02043 11 C 1 py Ryd( 4p) 0.00217 0.89039 12 C 1 py Ryd( 3p) 0.00029 0.46394 13 C 1 py Ryd( 5p) 0.00007 3.15245 14 C 1 pz Val( 2p) 1.19650 0.01873 15 C 1 pz Ryd( 4p) 0.00024 0.64955 16 C 1 pz Ryd( 3p) 0.00007 0.43070 17 C 1 pz Ryd( 5p) 0.00004 3.09137 18 C 1 dxy Ryd( 3d) 0.00115 1.79048 19 C 1 dxy Ryd( 4d) 0.00007 3.34427 20 C 1 dxz Ryd( 3d) 0.00114 1.64692 21 C 1 dxz Ryd( 4d) 0.00007 3.23217 22 C 1 dyz Ryd( 3d) 0.00097 1.43978 23 C 1 dyz Ryd( 4d) 0.00017 3.01957 24 C 1 dx2y2 Ryd( 3d) 0.00129 1.76510 25 C 1 dx2y2 Ryd( 4d) 0.00020 3.32163 26 C 1 dz2 Ryd( 3d) 0.00105 1.75252 27 C 1 dz2 Ryd( 4d) 0.00006 3.31865 28 C 2 S Cor( 1S) 1.99919 -9.97979 29 C 2 S Val( 2S) 0.83396 0.00261 30 C 2 S Ryd( 4S) 0.00389 1.09369 31 C 2 S Ryd( 3S) 0.00016 1.04873 32 C 2 S Ryd( 5S) 0.00004 22.22639 33 C 2 px Val( 2p) 0.86720 0.10966 34 C 2 px Ryd( 4p) 0.01293 1.35281 35 C 2 px Ryd( 3p) 0.00061 0.59822 36 C 2 px Ryd( 5p) 0.00015 3.01081 37 C 2 py Val( 2p) 0.95989 0.12149 38 C 2 py Ryd( 4p) 0.00839 1.31646 39 C 2 py Ryd( 3p) 0.00076 0.56761 40 C 2 py Ryd( 5p) 0.00024 2.80924 41 C 2 pz Val( 2p) 0.78873 0.03445 42 C 2 pz Ryd( 4p) 0.00198 0.81237 43 C 2 pz Ryd( 3p) 0.00058 0.44873 44 C 2 pz Ryd( 5p) 0.00020 2.76502 45 C 2 dxy Ryd( 4d) 0.00097 3.57068 46 C 2 dxy Ryd( 3d) 0.00006 3.43621 47 C 2 dxz Ryd( 4d) 0.00077 2.94636 48 C 2 dxz Ryd( 3d) 0.00003 2.63401 49 C 2 dyz Ryd( 4d) 0.00097 2.90199 50 C 2 dyz Ryd( 3d) 0.00010 2.58877 51 C 2 dx2y2 Ryd( 3d) 0.00191 3.40341 52 C 2 dx2y2 Ryd( 4d) 0.00005 3.41943 53 C 2 dz2 Ryd( 4d) 0.00021 3.08882 54 C 2 dz2 Ryd( 3d) 0.00013 2.86514 55 C 3 S Cor( 1S) 1.99891 -9.87113 56 C 3 S Val( 2S) 0.88702 0.02468 57 C 3 S Ryd( 3S) 0.00102 1.22261 58 C 3 S Ryd( 4S) 0.00011 2.28512 59 C 3 S Ryd( 5S) 0.00001 20.78980 60 C 3 px Val( 2p) 1.09857 0.08663 61 C 3 px Ryd( 4p) 0.00500 1.39124 62 C 3 px Ryd( 3p) 0.00044 0.69139 63 C 3 px Ryd( 5p) 0.00020 3.71842 64 C 3 py Val( 2p) 1.09193 0.08411 65 C 3 py Ryd( 4p) 0.00581 1.51755 66 C 3 py Ryd( 3p) 0.00020 0.89778 67 C 3 py Ryd( 5p) 0.00009 3.64398 68 C 3 pz Val( 2p) 1.17167 0.04194 69 C 3 pz Ryd( 4p) 0.00264 0.70831 70 C 3 pz Ryd( 3p) 0.00046 0.49449 71 C 3 pz Ryd( 5p) 0.00003 2.98265 72 C 3 dxy Ryd( 3d) 0.00092 2.02223 73 C 3 dxy Ryd( 4d) 0.00067 3.95001 74 C 3 dxz Ryd( 3d) 0.00025 1.24095 75 C 3 dxz Ryd( 4d) 0.00029 3.53929 76 C 3 dyz Ryd( 3d) 0.00054 1.19533 77 C 3 dyz Ryd( 4d) 0.00014 3.55569 78 C 3 dx2y2 Ryd( 3d) 0.00083 2.32648 79 C 3 dx2y2 Ryd( 4d) 0.00069 3.87579 80 C 3 dz2 Ryd( 3d) 0.00134 1.68613 81 C 3 dz2 Ryd( 4d) 0.00006 3.69057 82 C 4 S Cor( 1S) 1.99909 -9.87723 83 C 4 S Val( 2S) 0.93950 -0.00491 84 C 4 S Ryd( 3S) 0.00167 1.28838 85 C 4 S Ryd( 4S) 0.00011 1.40442 86 C 4 S Ryd( 5S) 0.00002 21.31754 87 C 4 px Val( 2p) 1.12542 0.10481 88 C 4 px Ryd( 4p) 0.00606 1.10188 89 C 4 px Ryd( 3p) 0.00036 0.64179 90 C 4 px Ryd( 5p) 0.00009 3.60077 91 C 4 py Val( 2p) 1.10921 0.09993 92 C 4 py Ryd( 4p) 0.00505 1.25898 93 C 4 py Ryd( 3p) 0.00037 0.77088 94 C 4 py Ryd( 5p) 0.00016 3.68609 95 C 4 pz Val( 2p) 0.96062 0.04276 96 C 4 pz Ryd( 4p) 0.00136 0.64860 97 C 4 pz Ryd( 3p) 0.00061 0.46327 98 C 4 pz Ryd( 5p) 0.00001 2.94028 99 C 4 dxy Ryd( 3d) 0.00062 2.45103 100 C 4 dxy Ryd( 4d) 0.00071 3.77055 101 C 4 dxz Ryd( 3d) 0.00025 1.66288 102 C 4 dxz Ryd( 4d) 0.00011 3.02574 103 C 4 dyz Ryd( 3d) 0.00044 1.68272 104 C 4 dyz Ryd( 4d) 0.00015 3.05482 105 C 4 dx2y2 Ryd( 3d) 0.00090 2.39797 106 C 4 dx2y2 Ryd( 4d) 0.00036 3.67186 107 C 4 dz2 Ryd( 3d) 0.00125 2.12467 108 C 4 dz2 Ryd( 4d) 0.00012 3.40085 109 C 5 S Cor( 1S) 1.99906 -9.86761 110 C 5 S Val( 2S) 0.97169 -0.01753 111 C 5 S Ryd( 4S) 0.00222 1.29153 112 C 5 S Ryd( 3S) 0.00010 0.81237 113 C 5 S Ryd( 5S) 0.00001 22.08990 114 C 5 px Val( 2p) 1.14064 0.10143 115 C 5 px Ryd( 4p) 0.00454 1.27023 116 C 5 px Ryd( 3p) 0.00065 0.82928 117 C 5 px Ryd( 5p) 0.00014 3.39205 118 C 5 py Val( 2p) 1.08581 0.10660 119 C 5 py Ryd( 4p) 0.00587 1.11139 120 C 5 py Ryd( 3p) 0.00024 0.97177 121 C 5 py Ryd( 5p) 0.00017 3.45201 122 C 5 pz Val( 2p) 1.08654 0.04180 123 C 5 pz Ryd( 4p) 0.00282 0.64132 124 C 5 pz Ryd( 3p) 0.00074 0.54985 125 C 5 pz Ryd( 5p) 0.00003 2.85053 126 C 5 dxy Ryd( 3d) 0.00088 2.23906 127 C 5 dxy Ryd( 4d) 0.00064 3.81843 128 C 5 dxz Ryd( 3d) 0.00041 1.40007 129 C 5 dxz Ryd( 4d) 0.00004 3.23514 130 C 5 dyz Ryd( 3d) 0.00032 1.48262 131 C 5 dyz Ryd( 4d) 0.00011 3.31135 132 C 5 dx2y2 Ryd( 3d) 0.00132 2.26167 133 C 5 dx2y2 Ryd( 4d) 0.00032 3.83364 134 C 5 dz2 Ryd( 3d) 0.00140 1.99927 135 C 5 dz2 Ryd( 4d) 0.00003 3.58798 136 C 6 S Cor( 1S) 1.99909 -9.94033 137 C 6 S Val( 2S) 0.82311 0.04736 138 C 6 S Ryd( 4S) 0.00352 1.48336 139 C 6 S Ryd( 3S) 0.00003 0.54858 140 C 6 S Ryd( 5S) 0.00002 21.34890 141 C 6 px Val( 2p) 1.04931 0.11414 142 C 6 px Ryd( 4p) 0.00412 1.60344 143 C 6 px Ryd( 3p) 0.00032 0.51791 144 C 6 px Ryd( 5p) 0.00024 2.58997 145 C 6 py Val( 2p) 0.84113 0.15197 146 C 6 py Ryd( 4p) 0.01772 1.33834 147 C 6 py Ryd( 3p) 0.00040 0.62850 148 C 6 py Ryd( 5p) 0.00008 3.17358 149 C 6 pz Val( 2p) 0.84533 0.06438 150 C 6 pz Ryd( 4p) 0.00102 0.87555 151 C 6 pz Ryd( 3p) 0.00044 0.43828 152 C 6 pz Ryd( 5p) 0.00014 2.74284 153 C 6 dxy Ryd( 3d) 0.00184 3.15216 154 C 6 dxy Ryd( 4d) 0.00028 3.18663 155 C 6 dxz Ryd( 4d) 0.00022 2.73639 156 C 6 dxz Ryd( 3d) 0.00004 2.13320 157 C 6 dyz Ryd( 4d) 0.00153 2.80716 158 C 6 dyz Ryd( 3d) 0.00017 2.13458 159 C 6 dx2y2 Ryd( 4d) 0.00094 3.20694 160 C 6 dx2y2 Ryd( 3d) 0.00076 3.13581 161 C 6 dz2 Ryd( 4d) 0.00044 3.05273 162 C 6 dz2 Ryd( 3d) 0.00027 2.47514 163 C 7 S Cor( 1S) 1.99907 -9.86883 164 C 7 S Val( 2S) 0.96931 -0.01880 165 C 7 S Ryd( 4S) 0.00261 1.27708 166 C 7 S Ryd( 3S) 0.00011 0.76729 167 C 7 S Ryd( 5S) 0.00001 22.15257 168 C 7 px Val( 2p) 1.12846 0.09873 169 C 7 px Ryd( 4p) 0.00481 1.18698 170 C 7 px Ryd( 3p) 0.00064 0.92184 171 C 7 px Ryd( 5p) 0.00014 3.35348 172 C 7 py Val( 2p) 1.09660 0.10408 173 C 7 py Ryd( 4p) 0.00618 1.15515 174 C 7 py Ryd( 3p) 0.00028 0.99795 175 C 7 py Ryd( 5p) 0.00015 3.36888 176 C 7 pz Val( 2p) 1.09887 0.03950 177 C 7 pz Ryd( 4p) 0.00362 0.62922 178 C 7 pz Ryd( 3p) 0.00074 0.59154 179 C 7 pz Ryd( 5p) 0.00003 2.81587 180 C 7 dxy Ryd( 3d) 0.00084 2.27069 181 C 7 dxy Ryd( 4d) 0.00070 3.85339 182 C 7 dxz Ryd( 3d) 0.00035 1.40378 183 C 7 dxz Ryd( 4d) 0.00004 3.25570 184 C 7 dyz Ryd( 3d) 0.00037 1.44731 185 C 7 dyz Ryd( 4d) 0.00017 3.30169 186 C 7 dx2y2 Ryd( 3d) 0.00133 2.19151 187 C 7 dx2y2 Ryd( 4d) 0.00022 3.79915 188 C 7 dz2 Ryd( 3d) 0.00145 1.98755 189 C 7 dz2 Ryd( 4d) 0.00003 3.59341 190 C 8 S Cor( 1S) 1.99910 -9.88535 191 C 8 S Val( 2S) 0.93558 -0.01265 192 C 8 S Ryd( 4S) 0.00122 1.38952 193 C 8 S Ryd( 3S) 0.00015 1.02362 194 C 8 S Ryd( 5S) 0.00002 21.58719 195 C 8 px Val( 2p) 1.13030 0.09929 196 C 8 px Ryd( 4p) 0.00581 1.15443 197 C 8 px Ryd( 3p) 0.00035 0.66188 198 C 8 px Ryd( 5p) 0.00008 3.61050 199 C 8 py Val( 2p) 1.09586 0.09105 200 C 8 py Ryd( 4p) 0.00300 1.25103 201 C 8 py Ryd( 3p) 0.00042 0.80627 202 C 8 py Ryd( 5p) 0.00018 3.62729 203 C 8 pz Val( 2p) 0.99383 0.03242 204 C 8 pz Ryd( 4p) 0.00118 0.64199 205 C 8 pz Ryd( 3p) 0.00060 0.47497 206 C 8 pz Ryd( 5p) 0.00002 2.94134 207 C 8 dxy Ryd( 3d) 0.00070 2.42077 208 C 8 dxy Ryd( 4d) 0.00055 3.70105 209 C 8 dxz Ryd( 3d) 0.00024 1.69288 210 C 8 dxz Ryd( 4d) 0.00009 2.95248 211 C 8 dyz Ryd( 3d) 0.00054 1.74303 212 C 8 dyz Ryd( 4d) 0.00013 3.02774 213 C 8 dx2y2 Ryd( 3d) 0.00067 2.50609 214 C 8 dx2y2 Ryd( 4d) 0.00047 3.68869 215 C 8 dz2 Ryd( 3d) 0.00127 2.15245 216 C 8 dz2 Ryd( 4d) 0.00016 3.35384 217 H 9 S Val( 1S) 0.81702 0.17275 218 H 9 S Ryd( 2S) 0.00108 1.34438 219 H 9 S Ryd( 3S) 0.00017 1.92312 220 H 9 px Ryd( 2p) 0.00041 3.03198 221 H 9 py Ryd( 2p) 0.00010 2.79759 222 H 9 pz Ryd( 2p) 0.00022 2.05701 223 H 10 S Val( 1S) 0.81083 0.18853 224 H 10 S Ryd( 2S) 0.00343 0.49908 225 H 10 S Ryd( 3S) 0.00018 2.46819 226 H 10 px Ryd( 2p) 0.00021 2.95898 227 H 10 py Ryd( 2p) 0.00014 2.87754 228 H 10 pz Ryd( 2p) 0.00026 2.08586 229 O 11 S Cor( 1S) 1.99979 -18.66103 230 O 11 S Val( 2S) 1.70290 -0.68635 231 O 11 S Ryd( 3S) 0.00038 1.61348 232 O 11 S Ryd( 4S) 0.00013 1.70227 233 O 11 S Ryd( 5S) 0.00000 49.85519 234 O 11 px Val( 2p) 1.90015 -0.07043 235 O 11 px Ryd( 3p) 0.00571 0.75391 236 O 11 px Ryd( 4p) 0.00003 1.89454 237 O 11 px Ryd( 5p) 0.00000 5.18085 238 O 11 py Val( 2p) 1.55354 -0.10103 239 O 11 py Ryd( 3p) 0.00105 0.69216 240 O 11 py Ryd( 4p) 0.00016 2.03559 241 O 11 py Ryd( 5p) 0.00005 5.17549 242 O 11 pz Val( 2p) 1.55398 -0.06362 243 O 11 pz Ryd( 3p) 0.00160 0.60556 244 O 11 pz Ryd( 4p) 0.00006 1.49168 245 O 11 pz Ryd( 5p) 0.00001 4.97250 246 O 11 dxy Ryd( 3d) 0.00506 2.10892 247 O 11 dxy Ryd( 4d) 0.00009 7.27062 248 O 11 dxz Ryd( 3d) 0.00008 1.76822 249 O 11 dxz Ryd( 4d) 0.00000 6.98829 250 O 11 dyz Ryd( 3d) 0.00408 1.98025 251 O 11 dyz Ryd( 4d) 0.00003 7.16787 252 O 11 dx2y2 Ryd( 3d) 0.00518 2.17710 253 O 11 dx2y2 Ryd( 4d) 0.00002 7.17523 254 O 11 dz2 Ryd( 3d) 0.00160 1.94940 255 O 11 dz2 Ryd( 4d) 0.00001 7.09022 256 H 12 S Val( 1S) 0.81027 0.19231 257 H 12 S Ryd( 2S) 0.00324 0.50395 258 H 12 S Ryd( 3S) 0.00019 2.46534 259 H 12 px Ryd( 2p) 0.00025 3.00904 260 H 12 py Ryd( 2p) 0.00011 2.83033 261 H 12 pz Ryd( 2p) 0.00026 2.08826 262 H 13 S Val( 1S) 0.79263 0.20004 263 H 13 S Ryd( 2S) 0.00132 1.42823 264 H 13 S Ryd( 3S) 0.00019 1.87601 265 H 13 px Ryd( 2p) 0.00032 2.96090 266 H 13 py Ryd( 2p) 0.00020 2.86925 267 H 13 pz Ryd( 2p) 0.00019 2.07751 268 O 14 S Cor( 1S) 1.99977 -18.69388 269 O 14 S Val( 2S) 1.69864 -0.73128 270 O 14 S Ryd( 4S) 0.00114 1.81643 271 O 14 S Ryd( 3S) 0.00012 1.32430 272 O 14 S Ryd( 5S) 0.00000 49.70007 273 O 14 px Val( 2p) 1.69306 -0.13435 274 O 14 px Ryd( 3p) 0.00277 0.76899 275 O 14 px Ryd( 4p) 0.00010 1.31264 276 O 14 px Ryd( 5p) 0.00005 5.52838 277 O 14 py Val( 2p) 1.77785 -0.12473 278 O 14 py Ryd( 3p) 0.00344 0.90561 279 O 14 py Ryd( 4p) 0.00004 1.27046 280 O 14 py Ryd( 5p) 0.00003 5.42286 281 O 14 pz Val( 2p) 1.47863 -0.10038 282 O 14 pz Ryd( 3p) 0.00194 0.65860 283 O 14 pz Ryd( 4p) 0.00006 1.07071 284 O 14 pz Ryd( 5p) 0.00001 5.16428 285 O 14 dxy Ryd( 3d) 0.00537 2.16417 286 O 14 dxy Ryd( 4d) 0.00003 7.15372 287 O 14 dxz Ryd( 3d) 0.00348 1.72831 288 O 14 dxz Ryd( 4d) 0.00004 6.98632 289 O 14 dyz Ryd( 3d) 0.00160 1.69543 290 O 14 dyz Ryd( 4d) 0.00001 6.94865 291 O 14 dx2y2 Ryd( 3d) 0.00494 1.99074 292 O 14 dx2y2 Ryd( 4d) 0.00008 7.16071 293 O 14 dz2 Ryd( 3d) 0.00179 1.89563 294 O 14 dz2 Ryd( 4d) 0.00001 7.03752 295 H 15 S Val( 1S) 0.79277 0.15294 296 H 15 S Ryd( 2S) 0.00213 1.00782 297 H 15 S Ryd( 3S) 0.00011 1.98569 298 H 15 px Ryd( 2p) 0.00012 2.15089 299 H 15 py Ryd( 2p) 0.00025 2.94682 300 H 15 pz Ryd( 2p) 0.00010 2.01316 301 H 16 S Val( 1S) 0.79715 0.13660 302 H 16 S Ryd( 2S) 0.00119 0.76554 303 H 16 S Ryd( 3S) 0.00010 2.28743 304 H 16 px Ryd( 2p) 0.00016 2.35797 305 H 16 py Ryd( 2p) 0.00013 2.13076 306 H 16 pz Ryd( 2p) 0.00019 2.62422 307 H 17 S Val( 1S) 0.79715 0.13660 308 H 17 S Ryd( 2S) 0.00119 0.76554 309 H 17 S Ryd( 3S) 0.00010 2.28743 310 H 17 px Ryd( 2p) 0.00016 2.35797 311 H 17 py Ryd( 2p) 0.00013 2.13076 312 H 17 pz Ryd( 2p) 0.00019 2.62422 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.65540 1.99929 4.64399 0.01213 6.65540 C 2 0.51589 1.99919 3.44978 0.03515 5.48411 C 3 -0.26981 1.99891 4.24920 0.02171 6.26981 C 4 -0.15460 1.99909 4.13475 0.02076 6.15460 C 5 -0.30674 1.99906 4.28468 0.02300 6.30674 C 6 0.40751 1.99909 3.55888 0.03452 5.59249 C 7 -0.31712 1.99907 4.29325 0.02481 6.31712 C 8 -0.17252 1.99910 4.15556 0.01787 6.17252 H 9 0.18098 0.00000 0.81702 0.00199 0.81902 H 10 0.18495 0.00000 0.81083 0.00422 0.81505 O 11 -0.73568 1.99979 6.71057 0.02532 8.73568 H 12 0.18570 0.00000 0.81027 0.00404 0.81430 H 13 0.20516 0.00000 0.79263 0.00221 0.79484 O 14 -0.67501 1.99977 6.64819 0.02705 8.67501 H 15 0.20452 0.00000 0.79277 0.00271 0.79548 H 16 0.20109 0.00000 0.79715 0.00176 0.79891 H 17 0.20109 0.00000 0.79715 0.00176 0.79891 ======================================================================= * Total * -1.00000 19.99234 51.74666 0.26100 72.00000 Natural Population -------------------------------------------------------- Core 19.99234 ( 99.9617% of 20) Valence 51.74666 ( 99.5128% of 52) Natural Minimal Basis 71.73900 ( 99.6375% of 72) Natural Rydberg Basis 0.26100 ( 0.3625% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.53)3d( 0.01) C 2 [core]2S( 0.83)2p( 2.62)4p( 0.02) C 3 [core]2S( 0.89)2p( 3.36)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.97)2p( 3.31)4p( 0.01) C 6 [core]2S( 0.82)2p( 2.74)4p( 0.02) C 7 [core]2S( 0.97)2p( 3.32)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 9 1S( 0.82) H 10 1S( 0.81) O 11 [core]2S( 1.70)2p( 5.01)3p( 0.01)3d( 0.02) H 12 1S( 0.81) H 13 1S( 0.79) O 14 [core]2S( 1.70)2p( 4.95)3p( 0.01)3d( 0.02) H 15 1S( 0.79) H 16 1S( 0.80) H 17 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 68.37069 3.62931 10 20 0 6 5 5 0.62 2(2) 1.90 68.37069 3.62931 10 20 0 6 5 5 0.62 3(1) 1.80 70.18802 1.81198 10 21 0 5 1 4 0.27 4(2) 1.80 70.18802 1.81198 10 21 0 5 1 4 0.27 5(1) 1.70 70.18802 1.81198 10 21 0 5 1 4 0.27 6(2) 1.70 70.18802 1.81198 10 21 0 5 1 4 0.27 7(1) 1.60 69.89300 2.10700 10 21 0 5 1 4 0.62 8(2) 1.60 70.18802 1.81198 10 21 0 5 1 4 0.27 9(3) 1.60 69.93130 2.06870 10 21 0 5 1 4 0.59 10(4) 1.60 69.89300 2.10700 10 21 0 5 1 4 0.62 11(5) 1.60 70.18802 1.81198 10 21 0 5 1 4 0.27 12(1) 1.50 69.47740 2.52260 10 20 0 6 1 4 0.62 13(2) 1.50 69.77243 2.22757 10 20 0 6 1 4 0.49 14(3) 1.50 69.77243 2.22757 10 20 0 6 1 4 0.49 15(1) 1.70 70.18802 1.81198 10 21 0 5 1 4 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 19.99235 ( 99.962% of 20) Valence Lewis 50.19568 ( 96.530% of 52) ================== ============================ Total Lewis 70.18802 ( 97.483% of 72) ----------------------------------------------------- Valence non-Lewis 1.64785 ( 2.289% of 72) Rydberg non-Lewis 0.16413 ( 0.228% of 72) ================== ============================ Total non-Lewis 1.81198 ( 2.517% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98841) BD ( 1) C 1 - C 2 ( 52.27%) 0.7230* C 1 s( 28.96%)p 2.45( 70.93%)d 0.00( 0.11%) 0.0003 0.5380 -0.0107 -0.0022 0.0005 -0.7485 0.0067 0.0102 0.0002 -0.3857 -0.0093 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0001 -0.0162 -0.0002 ( 47.73%) 0.6909* C 2 s( 31.42%)p 2.18( 68.54%)d 0.00( 0.04%) -0.0001 0.5603 0.0146 -0.0030 -0.0003 0.7358 0.0127 -0.0139 -0.0048 0.3787 -0.0159 -0.0001 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0116 -0.0029 -0.0052 0.0011 2. (1.99095) BD ( 1) C 1 - H 15 ( 60.31%) 0.7766* C 1 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.07%) 0.0000 0.4897 0.0061 0.0005 0.0001 -0.0947 -0.0105 0.0054 0.0003 0.8662 0.0041 0.0061 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0064 -0.0144 -0.0029 ( 39.69%) 0.6300* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0004 0.0044 -0.0152 0.0000 3. (1.97995) BD ( 1) C 1 - H 16 ( 59.94%) 0.7742* C 1 s( 23.51%)p 3.25( 76.39%)d 0.00( 0.09%) -0.0001 0.4849 0.0034 0.0018 -0.0002 0.4632 -0.0080 0.0034 -0.0007 -0.2233 -0.0077 0.0041 0.0000 0.7067 -0.0002 0.0016 0.0015 -0.0084 -0.0010 0.0206 0.0045 -0.0138 -0.0007 0.0061 -0.0004 0.0136 0.0035 ( 40.06%) 0.6329* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0001 -0.0073 0.0041 -0.0122 4. (1.97995) BD ( 1) C 1 - H 17 ( 59.94%) 0.7742* C 1 s( 23.51%)p 3.25( 76.39%)d 0.00( 0.09%) -0.0001 0.4849 0.0034 0.0018 -0.0002 0.4632 -0.0080 0.0034 -0.0007 -0.2233 -0.0077 0.0041 0.0000 -0.7067 0.0002 -0.0016 -0.0015 -0.0084 -0.0010 -0.0206 -0.0045 0.0138 0.0007 0.0061 -0.0004 0.0136 0.0035 ( 40.06%) 0.6329* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0001 -0.0073 0.0041 0.0122 5. (1.97732) BD ( 1) C 2 - C 3 ( 48.44%) 0.6960* C 2 s( 38.17%)p 1.62( 61.78%)d 0.00( 0.05%) -0.0002 -0.6176 -0.0139 -0.0049 -0.0013 0.0676 -0.0002 0.0004 -0.0016 0.7829 0.0071 -0.0153 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0002 0.0000 0.0000 0.0000 0.0000 0.0195 -0.0045 0.0040 -0.0074 ( 51.56%) 0.7180* C 3 s( 32.84%)p 2.04( 67.10%)d 0.00( 0.06%) 0.0001 -0.5730 0.0030 -0.0043 0.0000 -0.0553 -0.0043 0.0027 0.0002 -0.8172 -0.0074 0.0080 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0163 0.0133 0.0089 0.0055 6. (1.99437) BD ( 1) C 2 - O 14 ( 34.77%) 0.5897* C 2 s( 30.33%)p 2.29( 69.57%)d 0.00( 0.10%) 0.0000 0.5491 -0.0418 -0.0029 -0.0021 -0.6713 0.0504 0.0062 0.0013 0.4905 -0.0436 -0.0042 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0061 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0011 -0.0144 0.0051 ( 65.23%) 0.8076* O 14 s( 41.51%)p 1.40( 58.07%)d 0.01( 0.42%) 0.0000 0.6441 0.0119 -0.0054 -0.0001 0.6041 -0.0188 -0.0011 -0.0010 -0.4639 0.0100 0.0006 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0549 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0148 0.0014 -0.0311 -0.0023 7. (1.97737) BD ( 2) C 2 - O 14 ( 29.37%) 0.5419* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0276 0.0239 0.0113 0.0000 0.0000 -0.0303 -0.0037 0.0224 0.0026 0.0000 0.0000 0.0000 0.0000 ( 70.63%) 0.8404* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 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 0.0050 -0.0022 0.0000 0.0000 0.0471 0.0001 -0.0332 -0.0006 0.0000 0.0000 0.0000 0.0000 8. (1.96881) BD ( 1) C 3 - C 4 ( 51.19%) 0.7155* C 3 s( 33.30%)p 2.00( 66.62%)d 0.00( 0.08%) -0.0001 0.5770 0.0030 -0.0019 0.0002 -0.7347 0.0185 0.0064 -0.0008 -0.3550 -0.0084 0.0055 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0071 0.0121 0.0000 0.0000 0.0000 0.0000 0.0025 0.0088 -0.0232 -0.0019 ( 48.81%) 0.6986* C 4 s( 34.69%)p 1.88( 65.21%)d 0.00( 0.10%) 0.0001 0.5890 -0.0040 -0.0020 0.0007 0.7103 0.0013 -0.0141 0.0033 0.3832 -0.0219 -0.0032 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0106 0.0081 0.0000 0.0000 0.0000 0.0000 0.0143 0.0034 -0.0241 0.0054 9. (1.97138) BD ( 1) C 3 - C 8 ( 50.85%) 0.7131* C 3 s( 33.75%)p 1.96( 66.15%)d 0.00( 0.09%) -0.0001 0.5809 0.0060 -0.0024 -0.0002 0.6752 -0.0198 -0.0058 0.0004 -0.4529 -0.0052 0.0048 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0024 0.0046 -0.0252 -0.0013 ( 49.15%) 0.7010* C 8 s( 35.33%)p 1.83( 64.58%)d 0.00( 0.09%) 0.0000 0.5943 -0.0030 -0.0017 0.0007 -0.6305 -0.0021 0.0137 -0.0028 0.4975 -0.0204 -0.0071 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0088 0.0006 -0.0233 0.0055 10. (1.98052) BD ( 1) C 4 - C 5 ( 50.42%) 0.7101* C 4 s( 37.40%)p 1.67( 62.49%)d 0.00( 0.11%) 0.0000 0.6112 -0.0206 0.0005 0.0003 -0.0836 0.0401 -0.0059 0.0013 -0.7848 0.0161 0.0103 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0088 -0.0243 0.0051 ( 49.58%) 0.7041* C 5 s( 37.79%)p 1.64( 62.10%)d 0.00( 0.11%) -0.0001 0.6141 -0.0278 0.0013 0.0002 0.0572 0.0299 -0.0113 0.0025 0.7847 -0.0293 -0.0075 0.0034 0.0000 0.0000 0.0000 0.0000 0.0082 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0102 -0.0234 0.0007 11. (1.81197) BD ( 2) C 4 - C 5 ( 45.95%) 0.6779* 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 0.9992 0.0262 0.0237 0.0009 0.0000 0.0000 0.0051 -0.0019 -0.0175 -0.0073 0.0000 0.0000 0.0000 0.0000 ( 54.05%) 0.7352* 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 0.9991 0.0297 0.0247 0.0013 0.0000 0.0000 0.0113 -0.0002 0.0145 0.0064 0.0000 0.0000 0.0000 0.0000 12. (1.97715) BD ( 1) C 4 - H 13 ( 60.40%) 0.7772* C 4 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0004 -0.5270 -0.0206 -0.0015 0.0009 0.6979 0.0092 0.0006 -0.0010 -0.4839 -0.0036 0.0022 0.0031 0.0000 0.0000 0.0000 0.0000 0.0130 0.0102 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0027 0.0093 0.0030 ( 39.60%) 0.6293* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0004 -0.0171 0.0130 0.0000 13. (1.97765) BD ( 1) C 5 - C 6 ( 50.82%) 0.7129* C 5 s( 33.85%)p 1.95( 66.02%)d 0.00( 0.12%) 0.0000 0.5818 0.0067 0.0028 0.0012 0.6385 0.0105 -0.0142 0.0024 -0.5012 0.0330 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0006 -0.0243 0.0025 ( 49.18%) 0.7013* C 6 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.05%) 0.0000 0.5860 0.0142 -0.0006 0.0006 -0.6728 0.0129 0.0026 0.0026 0.4497 0.0243 -0.0116 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0036 0.0000 0.0000 0.0000 0.0000 0.0070 0.0020 -0.0091 -0.0015 14. (1.98060) BD ( 1) C 5 - H 12 ( 59.53%) 0.7716* C 5 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0003 -0.5312 -0.0143 0.0048 0.0012 0.7666 -0.0018 -0.0108 -0.0031 0.3593 -0.0041 -0.0038 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.0054 0.0147 0.0000 ( 40.47%) 0.6362* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0026 -0.0012 -0.0140 -0.0075 0.0000 15. (1.97739) BD ( 1) C 6 - C 7 ( 49.07%) 0.7005* C 6 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0000 0.5861 0.0134 -0.0004 0.0003 0.7362 -0.0090 -0.0043 -0.0022 0.3361 0.0256 -0.0109 0.0017 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0125 0.0005 -0.0089 -0.0011 ( 50.93%) 0.7137* C 7 s( 33.98%)p 1.94( 65.90%)d 0.00( 0.12%) 0.0000 0.5829 0.0082 0.0028 0.0013 -0.7095 -0.0051 0.0141 -0.0028 -0.3926 0.0345 -0.0018 0.0012 0.0000 0.0000 0.0000 0.0000 0.0128 0.0083 0.0000 0.0000 0.0000 0.0000 0.0195 0.0025 -0.0247 0.0026 16. (1.99446) BD ( 1) C 6 - O 11 ( 35.86%) 0.5988* C 6 s( 31.00%)p 2.22( 68.91%)d 0.00( 0.09%) 0.0000 0.5554 -0.0391 0.0009 -0.0017 -0.0665 0.0052 0.0008 0.0001 -0.8251 0.0610 0.0106 0.0009 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0091 -0.0168 -0.0008 ( 64.14%) 0.8009* O 11 s( 39.61%)p 1.51( 59.98%)d 0.01( 0.41%) 0.0000 0.6292 -0.0110 0.0047 -0.0001 0.0625 -0.0019 -0.0003 -0.0001 0.7716 -0.0232 -0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0090 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0556 -0.0037 -0.0302 -0.0024 17. (1.97379) BD ( 2) C 6 - O 11 ( 26.93%) 0.5189* C 6 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 0.9982 0.0382 0.0257 0.0154 0.0000 0.0000 -0.0027 0.0005 -0.0351 0.0039 0.0000 0.0000 0.0000 0.0000 ( 73.07%) 0.8548* O 11 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0158 0.0055 -0.0020 0.0000 0.0000 0.0042 0.0001 0.0517 0.0012 0.0000 0.0000 0.0000 0.0000 18. (1.97999) BD ( 1) C 7 - C 8 ( 49.36%) 0.7026* C 7 s( 37.68%)p 1.65( 62.21%)d 0.00( 0.11%) 0.0000 0.6130 -0.0311 0.0016 0.0000 0.0687 -0.0348 0.0103 -0.0017 0.7844 -0.0260 -0.0087 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.0102 -0.0241 0.0010 ( 50.64%) 0.7116* C 8 s( 37.40%)p 1.67( 62.49%)d 0.00( 0.11%) 0.0000 0.6113 -0.0173 0.0007 0.0003 -0.0455 -0.0348 0.0079 -0.0019 -0.7880 0.0234 0.0092 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0098 -0.0249 0.0061 19. (1.81810) BD ( 2) C 7 - C 8 ( 53.46%) 0.7311* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0272 0.0239 -0.0001 0.0000 0.0000 -0.0073 0.0005 0.0151 0.0072 0.0000 0.0000 0.0000 0.0000 ( 46.54%) 0.6822* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0241 0.0244 0.0006 0.0000 0.0000 -0.0046 -0.0007 -0.0149 -0.0081 0.0000 0.0000 0.0000 0.0000 20. (1.98061) BD ( 1) C 7 - H 10 ( 59.49%) 0.7713* C 7 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) -0.0004 0.5313 0.0152 -0.0050 -0.0012 0.7003 -0.0004 -0.0105 -0.0021 -0.4757 0.0061 0.0057 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0089 0.0025 -0.0148 0.0000 ( 40.51%) 0.6365* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0026 0.0011 -0.0126 0.0098 0.0000 21. (1.97719) BD ( 1) C 8 - H 9 ( 59.15%) 0.7691* C 8 s( 27.16%)p 2.68( 72.80%)d 0.00( 0.04%) -0.0004 0.5208 0.0177 0.0012 -0.0010 0.7740 0.0053 -0.0011 -0.0018 0.3590 0.0077 -0.0027 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0109 0.0081 0.0000 0.0000 0.0000 0.0000 0.0095 0.0076 -0.0089 -0.0036 ( 40.85%) 0.6392* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0002 -0.0203 -0.0075 0.0000 22. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 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 23. (1.99919) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 24. (1.99891) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99909) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99907) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99910) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99979) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99977) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.17271) LP ( 1) C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0176 0.0183 0.0017 0.0000 0.0000 0.0072 -0.0022 0.0123 -0.0052 0.0000 0.0000 0.0000 0.0000 33. (1.97857) LP ( 1) O 11 s( 60.36%)p 0.66( 39.57%)d 0.00( 0.07%) -0.0004 0.7769 0.0057 -0.0024 0.0001 -0.0498 0.0005 0.0001 -0.0002 -0.6270 0.0049 0.0018 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.0002 0.0145 0.0006 34. (1.90834) LP ( 2) O 11 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0008 -0.0001 -0.0001 0.0000 -0.9952 -0.0213 0.0015 0.0001 0.0800 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0006 0.0000 0.0000 35. (1.97875) LP ( 1) O 14 s( 58.39%)p 0.71( 41.53%)d 0.00( 0.08%) -0.0004 0.7641 -0.0065 0.0031 0.0000 -0.4888 0.0069 0.0009 -0.0037 0.4199 0.0007 0.0009 0.0027 0.0000 0.0000 0.0000 0.0000 0.0231 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0042 -0.0004 0.0159 0.0005 36. (1.89938) LP ( 2) O 14 s( 0.08%)p99.99( 99.67%)d 3.35( 0.25%) 0.0000 0.0270 0.0045 -0.0013 0.0000 -0.6260 -0.0118 0.0023 -0.0001 -0.7775 -0.0136 0.0016 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0487 0.0030 0.0008 -0.0001 37. (0.00261) RY*( 1) C 1 s( 12.01%)p 6.90( 82.88%)d 0.42( 5.11%) 0.0000 0.0005 0.3398 -0.0682 -0.0014 -0.0022 -0.4722 0.0806 0.0593 -0.0136 0.7693 0.0585 -0.0170 0.0000 0.0000 0.0000 0.0000 0.1322 -0.0363 0.0000 0.0000 0.0000 0.0000 0.0586 -0.1546 -0.0695 0.0104 38. (0.00161) RY*( 2) C 1 s( 17.17%)p 3.18( 54.62%)d 1.64( 28.21%) 0.0000 0.0031 0.1451 0.3879 0.0138 0.0043 0.6283 0.2195 0.0272 0.0087 0.2965 0.0876 -0.0824 0.0000 0.0000 0.0000 0.0000 -0.2442 0.1025 0.0000 0.0000 0.0000 0.0000 0.4207 -0.1582 -0.0936 0.0354 39. (0.00099) RY*( 3) C 1 s( 0.00%)p 1.00( 28.49%)d 2.51( 71.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.4786 0.1612 0.1728 0.0000 0.0000 0.2319 0.0908 0.7004 -0.4030 0.0000 0.0000 0.0000 0.0000 40. (0.00080) RY*( 4) C 1 s( 27.86%)p 1.49( 41.53%)d 1.10( 30.62%) 0.0000 -0.0143 0.4678 -0.2434 0.0174 -0.0098 -0.2945 0.1581 0.0070 0.0070 -0.4821 0.2314 -0.1317 0.0000 0.0000 0.0000 0.0000 -0.2557 0.0951 0.0000 0.0000 0.0000 0.0000 0.4119 -0.2459 -0.0327 0.0238 41. (0.00023) RY*( 5) C 1 s( 10.21%)p 5.36( 54.76%)d 3.43( 35.03%) 0.0000 -0.0012 -0.1313 0.2913 -0.0035 -0.0048 -0.3190 0.3688 -0.0519 -0.0109 -0.0629 -0.5490 -0.0412 0.0000 0.0000 0.0000 0.0000 -0.3917 0.0676 0.0000 0.0000 0.0000 0.0000 -0.1303 -0.0083 -0.3638 0.2070 42. (0.00017) RY*( 6) C 1 s( 0.00%)p 1.00( 22.89%)d 3.37( 77.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 0.1292 -0.4050 0.2178 0.0000 0.0000 0.8059 0.1637 -0.2036 0.2312 0.0000 0.0000 0.0000 0.0000 43. (0.00016) RY*( 7) C 1 s( 18.44%)p 1.96( 36.10%)d 2.47( 45.46%) 0.0000 -0.0022 0.4050 0.1330 -0.0512 0.0185 0.1498 0.0628 0.2156 0.0009 -0.2248 -0.2795 0.3990 0.0000 0.0000 0.0000 0.0000 0.5579 -0.1665 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1141 -0.3103 0.0784 44. (0.00006) RY*( 8) C 1 s( 16.18%)p 4.39( 71.05%)d 0.79( 12.77%) 45. (0.00004) RY*( 9) C 1 s( 0.00%)p 1.00( 48.10%)d 1.08( 51.90%) 46. (0.00004) RY*(10) C 1 s( 26.16%)p 0.91( 23.72%)d 1.92( 50.12%) 47. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 57.20%)d 0.75( 42.80%) 48. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 49. (0.00000) RY*(13) C 1 s( 98.94%)p 0.01( 1.01%)d 0.00( 0.05%) 50. (0.00000) RY*(14) C 1 s( 0.51%)p 3.23( 1.63%)d99.99( 97.86%) 51. (0.00001) RY*(15) C 1 s( 45.11%)p 1.21( 54.68%)d 0.00( 0.20%) 52. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 34.76%)d 1.88( 65.24%) 53. (0.00001) RY*(17) C 1 s( 15.85%)p 3.08( 48.87%)d 2.23( 35.28%) 54. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 9.34%)d 9.70( 90.66%) 55. (0.00001) RY*(19) C 1 s( 9.95%)p 8.86( 88.15%)d 0.19( 1.90%) 56. (0.00000) RY*(20) C 1 s( 0.44%)p 4.55( 2.00%)d99.99( 97.55%) 57. (0.00000) RY*(21) C 1 s( 1.19%)p29.35( 35.04%)d53.42( 63.77%) 58. (0.00000) RY*(22) C 1 s( 0.01%)p99.99( 4.15%)d99.99( 95.84%) 59. (0.01564) RY*( 1) C 2 s( 11.16%)p 7.94( 88.55%)d 0.03( 0.29%) 0.0000 0.0489 0.3298 -0.0081 -0.0182 -0.0391 -0.7867 0.0483 0.0261 0.0428 0.5095 -0.0224 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.0499 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0178 0.0080 0.0015 0.0048 60. (0.00436) RY*( 2) C 2 s( 2.33%)p34.12( 79.34%)d 7.88( 18.33%) 0.0000 0.0093 -0.0980 0.1154 -0.0156 0.0065 0.4505 0.0868 -0.0714 0.0129 0.7347 0.1894 -0.0437 0.0000 0.0000 0.0000 0.0000 -0.1142 0.0099 0.0000 0.0000 0.0000 0.0000 -0.4038 0.0543 0.0263 0.0589 61. (0.00211) RY*( 3) C 2 s( 8.99%)p 5.24( 47.12%)d 4.88( 43.89%) 0.0000 0.0067 0.2973 -0.0355 -0.0144 -0.0203 0.3298 -0.2812 0.0789 -0.0131 0.3666 -0.3667 0.0874 0.0000 0.0000 0.0000 0.0000 0.2085 -0.0323 0.0000 0.0000 0.0000 0.0000 0.6256 -0.0302 -0.0199 -0.0408 62. (0.00189) RY*( 4) C 2 s( 0.00%)p 1.00( 24.84%)d 3.03( 75.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.4726 -0.0953 -0.1257 0.0000 0.0000 -0.3117 -0.0551 0.7770 0.2185 0.0000 0.0000 0.0000 0.0000 63. (0.00147) RY*( 5) C 2 s( 0.00%)p 1.00( 62.49%)d 0.60( 37.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.7576 -0.0755 0.2082 0.0000 0.0000 -0.5476 -0.1112 0.2272 0.1060 0.0000 0.0000 0.0000 0.0000 64. (0.00079) RY*( 6) C 2 s( 32.42%)p 1.10( 35.74%)d 0.98( 31.84%) 0.0000 -0.0066 0.5655 0.0627 0.0209 -0.0347 0.0981 -0.3357 0.1154 0.0256 -0.1507 0.3404 -0.2851 0.0000 0.0000 0.0000 0.0000 0.4591 -0.0759 0.0000 0.0000 0.0000 0.0000 -0.3057 -0.0035 0.0698 0.0600 65. (0.00030) RY*( 7) C 2 s( 10.73%)p 6.61( 70.98%)d 1.70( 18.28%) 0.0000 -0.0029 0.2522 0.2090 0.0086 -0.0041 0.0874 0.6512 -0.3877 0.0004 -0.0389 0.2854 -0.2116 0.0000 0.0000 0.0000 0.0000 0.0906 -0.0268 0.0000 0.0000 0.0000 0.0000 0.3855 -0.0127 0.0014 0.1585 66. (0.00031) RY*( 8) C 2 s( 44.50%)p 0.72( 32.02%)d 0.53( 23.48%) 0.0000 -0.0090 0.5782 -0.3291 0.0476 0.0015 0.1902 0.1599 -0.0276 0.0048 -0.1313 -0.0010 0.4903 0.0000 0.0000 0.0000 0.0000 -0.4407 -0.0444 0.0000 0.0000 0.0000 0.0000 -0.1715 -0.0872 -0.0044 -0.0395 67. (0.00012) RY*( 9) C 2 s( 0.00%)p 1.00( 16.19%)d 5.18( 83.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.3424 -0.1893 0.0935 0.0000 0.0000 0.7271 0.2021 0.4214 0.3018 0.0000 0.0000 0.0000 0.0000 68. (0.00013) RY*(10) C 2 s( 17.90%)p 0.86( 15.38%)d 3.73( 66.72%) 0.0000 -0.0017 0.0890 0.2243 0.3475 0.0043 0.0105 -0.1771 0.0024 -0.0014 -0.0727 -0.2354 -0.2481 0.0000 0.0000 0.0000 0.0000 -0.4107 0.0138 0.0000 0.0000 0.0000 0.0000 0.0241 0.1068 0.4537 0.5297 69. (0.00006) RY*(11) C 2 s( 13.86%)p 2.88( 39.93%)d 3.33( 46.21%) 70. (0.00003) RY*(12) C 2 s( 50.32%)p 0.63( 31.72%)d 0.36( 17.95%) 71. (0.00003) RY*(13) C 2 s( 15.02%)p 2.73( 41.00%)d 2.93( 43.97%) 72. (0.00001) RY*(14) C 2 s( 4.94%)p 9.62( 47.57%)d 9.60( 47.48%) 73. (0.00000) RY*(15) C 2 s( 54.52%)p 0.02( 1.10%)d 0.81( 44.38%) 74. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 75. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 95.39%)d 0.05( 4.61%) 76. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.19%)d83.13( 98.81%) 77. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 78. (0.00000) RY*(20) C 2 s( 0.34%)p19.50( 6.60%)d99.99( 93.06%) 79. (0.00001) RY*(21) C 2 s( 16.07%)p 2.59( 41.60%)d 2.63( 42.33%) 80. (0.00001) RY*(22) C 2 s( 16.98%)p 1.26( 21.44%)d 3.63( 61.58%) 81. (0.00639) RY*( 1) C 3 s( 1.52%)p59.26( 90.01%)d 5.58( 8.47%) 0.0000 0.0014 0.1222 0.0136 -0.0086 -0.0053 -0.0849 0.0102 0.0193 -0.0102 0.9429 -0.0534 0.0173 0.0000 0.0000 0.0000 0.0000 -0.0353 0.0652 0.0000 0.0000 0.0000 0.0000 0.1479 -0.2188 -0.0918 0.0325 82. (0.00465) RY*( 2) C 3 s( 2.14%)p42.40( 90.86%)d 3.26( 6.99%) 0.0000 -0.0009 0.1422 0.0350 0.0005 -0.0230 -0.9403 0.0840 0.0732 0.0090 -0.1042 0.0206 -0.0139 0.0000 0.0000 0.0000 0.0000 -0.1789 0.1696 0.0000 0.0000 0.0000 0.0000 -0.0372 0.0756 -0.0449 0.0049 83. (0.00264) RY*( 3) C 3 s( 0.00%)p 1.00( 87.39%)d 0.14( 12.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0234 0.9254 0.0900 0.0942 0.0000 0.0000 0.1527 -0.0668 0.3125 -0.0255 0.0000 0.0000 0.0000 0.0000 84. (0.00111) RY*( 4) C 3 s( 57.60%)p 0.19( 11.04%)d 0.54( 31.37%) 0.0000 -0.0096 0.7584 0.0270 -0.0012 -0.0018 0.2205 -0.1740 -0.0686 0.0083 -0.1305 0.0979 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.5213 0.0418 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0800 -0.1821 0.0240 85. (0.00060) RY*( 5) C 3 s( 15.84%)p 1.36( 21.49%)d 3.96( 62.67%) 0.0000 -0.0095 0.3975 -0.0100 0.0140 -0.0058 -0.0984 -0.2835 0.3221 0.0017 0.0230 0.0424 -0.1369 0.0000 0.0000 0.0000 0.0000 0.6212 -0.3610 0.0000 0.0000 0.0000 0.0000 -0.2517 0.0661 -0.1933 0.0733 86. (0.00048) RY*( 6) C 3 s( 1.75%)p18.37( 32.17%)d37.74( 66.08%) 0.0000 -0.0084 0.1028 0.0731 0.0391 0.0114 0.0973 0.3793 -0.3522 -0.0081 0.1357 -0.1261 -0.0987 0.0000 0.0000 0.0000 0.0000 0.0762 0.2604 0.0000 0.0000 0.0000 0.0000 -0.6980 0.2774 -0.1352 0.0692 87. (0.00033) RY*( 7) C 3 s( 0.00%)p 1.00( 3.35%)d28.87( 96.65%) 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 0.0008 -0.0028 -0.1828 -0.0070 0.0000 0.0000 0.5043 0.8170 -0.0258 -0.2098 0.0000 0.0000 0.0000 0.0000 88. (0.00031) RY*( 8) C 3 s( 10.18%)p 5.24( 53.39%)d 3.58( 36.42%) 0.0000 -0.0010 0.2747 -0.1623 -0.0039 0.0102 0.0129 0.6589 -0.1466 0.0075 -0.1541 0.1120 -0.2041 0.0000 0.0000 0.0000 0.0000 0.3412 0.0438 0.0000 0.0000 0.0000 0.0000 0.3910 -0.2933 -0.0722 0.0419 89. (0.00026) RY*( 9) C 3 s( 0.00%)p 1.00( 14.14%)d 6.07( 85.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.1520 0.3418 0.0377 0.0000 0.0000 -0.2142 0.3768 0.5730 0.5852 0.0000 0.0000 0.0000 0.0000 90. (0.00014) RY*(10) C 3 s( 5.99%)p 1.82( 10.91%)d13.87( 83.10%) 0.0000 0.0249 0.2258 -0.0239 0.0879 -0.0050 -0.0037 0.2431 0.2058 -0.0139 0.0717 -0.0228 0.0416 0.0000 0.0000 0.0000 0.0000 -0.1036 -0.2563 0.0000 0.0000 0.0000 0.0000 -0.2473 -0.1156 0.8161 -0.1186 91. (0.00010) RY*(11) C 3 s( 9.19%)p 6.02( 55.36%)d 3.86( 35.45%) 92. (0.00007) RY*(12) C 3 s( 43.55%)p 0.79( 34.26%)d 0.51( 22.20%) 93. (0.00006) RY*(13) C 3 s( 0.00%)p 1.00( 12.84%)d 6.79( 87.16%) 94. (0.00006) RY*(14) C 3 s( 9.09%)p 0.96( 8.77%)d 9.04( 82.14%) 95. (0.00005) RY*(15) C 3 s( 28.22%)p 2.01( 56.69%)d 0.53( 15.08%) 96. (0.00003) RY*(16) C 3 s( 10.15%)p 4.88( 49.55%)d 3.97( 40.30%) 97. (0.00002) RY*(17) C 3 s( 3.02%)p26.75( 80.75%)d 5.38( 16.23%) 98. (0.00001) RY*(18) C 3 s( 0.00%)p 1.00( 12.37%)d 7.08( 87.63%) 99. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 96.91%)d 0.03( 3.09%) 100. (0.00000) RY*(20) C 3 s( 95.33%)p 0.03( 3.15%)d 0.02( 1.52%) 101. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 73.03%)d 0.37( 26.97%) 102. (0.00000) RY*(22) C 3 s( 6.55%)p 0.26( 1.73%)d14.01( 91.73%) 103. (0.00646) RY*( 1) C 4 s( 0.20%)p99.99( 92.37%)d37.21( 7.43%) 0.0000 0.0165 -0.0028 0.0414 -0.0019 0.0181 -0.7075 -0.0118 -0.0022 -0.0147 0.6410 -0.1033 0.0300 0.0000 0.0000 0.0000 0.0000 0.0162 -0.2332 0.0000 0.0000 0.0000 0.0000 -0.0654 0.1232 0.0026 -0.0149 104. (0.00330) RY*( 2) C 4 s( 1.57%)p61.44( 96.44%)d 1.27( 1.99%) 0.0000 0.0130 0.1098 0.0586 -0.0071 -0.0085 -0.6332 0.1062 0.0106 -0.0379 -0.7321 0.0670 0.1009 0.0000 0.0000 0.0000 0.0000 0.0532 -0.1139 0.0000 0.0000 0.0000 0.0000 -0.0276 -0.0421 -0.0369 0.0143 105. (0.00151) RY*( 3) C 4 s( 0.00%)p 1.00( 72.97%)d 0.37( 27.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 0.8153 0.2449 0.0630 0.0000 0.0000 -0.3203 -0.1366 -0.2874 -0.2578 0.0000 0.0000 0.0000 0.0000 106. (0.00090) RY*( 4) C 4 s( 73.23%)p 0.05( 3.81%)d 0.31( 22.96%) 0.0000 0.0061 0.8535 -0.0427 0.0449 0.0123 0.1366 -0.0361 -0.1145 -0.0177 0.0626 -0.0251 -0.0029 0.0000 0.0000 0.0000 0.0000 0.3535 -0.2738 0.0000 0.0000 0.0000 0.0000 0.0389 -0.0953 0.1025 -0.0921 107. (0.00038) RY*( 5) C 4 s( 0.47%)p47.73( 22.26%)d99.99( 77.28%) 0.0000 -0.0049 0.0044 0.0561 0.0384 -0.0003 -0.1173 0.0924 -0.2651 -0.0110 0.0639 -0.0683 -0.3480 0.0000 0.0000 0.0000 0.0000 -0.1683 0.0347 0.0000 0.0000 0.0000 0.0000 0.6240 -0.5554 -0.1707 0.1274 108. (0.00037) RY*( 6) C 4 s( 0.00%)p 1.00( 9.73%)d 9.28( 90.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.1589 0.2682 -0.0081 0.0000 0.0000 -0.2838 0.4822 0.7679 -0.0045 0.0000 0.0000 0.0000 0.0000 109. (0.00030) RY*( 7) C 4 s( 16.93%)p 2.84( 48.13%)d 2.06( 34.94%) 0.0000 -0.0112 -0.2749 0.3041 0.0346 -0.0050 0.0575 -0.4029 -0.1801 0.0191 -0.0093 0.4779 -0.2332 0.0000 0.0000 0.0000 0.0000 0.2899 -0.3966 0.0000 0.0000 0.0000 0.0000 -0.2255 -0.2181 -0.0954 -0.0221 110. (0.00026) RY*( 8) C 4 s( 9.81%)p 4.09( 40.12%)d 5.11( 50.08%) 0.0000 0.0091 0.2175 0.2126 0.0740 0.0104 -0.1096 -0.3080 0.2121 -0.0044 0.0831 0.4353 0.2297 0.0000 0.0000 0.0000 0.0000 -0.4116 0.3031 0.0000 0.0000 0.0000 0.0000 0.0891 -0.2109 0.3425 -0.2640 111. (0.00011) RY*( 9) C 4 s( 0.00%)p 1.00( 50.07%)d 1.00( 49.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.4621 0.4926 -0.2109 0.0000 0.0000 -0.1981 -0.1724 -0.0474 -0.6543 0.0000 0.0000 0.0000 0.0000 112. (0.00012) RY*(10) C 4 s( 4.10%)p 5.62( 23.03%)d17.79( 72.87%) 0.0000 0.0126 -0.0126 -0.0691 0.1894 0.0191 0.0591 0.1879 0.0395 0.0066 -0.0716 -0.2501 -0.3491 0.0000 0.0000 0.0000 0.0000 -0.4504 -0.3664 0.0000 0.0000 0.0000 0.0000 -0.4111 -0.2477 0.3808 -0.1279 113. (0.00009) RY*(11) C 4 s( 19.43%)p 1.28( 24.80%)d 2.87( 55.77%) 114. (0.00006) RY*(12) C 4 s( 13.60%)p 3.67( 49.87%)d 2.69( 36.53%) 115. (0.00003) RY*(13) C 4 s( 0.00%)p 1.00( 60.33%)d 0.66( 39.67%) 116. (0.00004) RY*(14) C 4 s( 54.00%)p 0.65( 35.23%)d 0.20( 10.76%) 117. (0.00003) RY*(15) C 4 s( 4.59%)p12.05( 55.31%)d 8.73( 40.10%) 118. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 2.08%)d47.00( 97.92%) 119. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 97.38%)d 0.03( 2.62%) 120. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 7.48%)d12.37( 92.52%) 121. (0.00001) RY*(19) C 4 s( 7.22%)p 9.11( 65.75%)d 3.74( 27.03%) 122. (0.00001) RY*(20) C 4 s( 80.62%)p 0.10( 8.09%)d 0.14( 11.29%) 123. (0.00000) RY*(21) C 4 s( 11.89%)p 2.29( 27.25%)d 5.12( 60.86%) 124. (0.00000) RY*(22) C 4 s( 2.44%)p 3.15( 7.69%)d36.81( 89.87%) 125. (0.00554) RY*( 1) C 5 s( 0.95%)p91.99( 87.28%)d12.40( 11.77%) 0.0000 -0.0171 0.0830 0.0463 -0.0128 -0.0180 0.6659 -0.1569 0.0041 0.0175 0.6316 0.0156 -0.0700 0.0000 0.0000 0.0000 0.0000 0.1055 -0.2353 0.0000 0.0000 0.0000 0.0000 0.1287 -0.1517 0.1020 -0.0348 126. (0.00311) RY*( 2) C 5 s( 4.19%)p22.25( 93.18%)d 0.63( 2.63%) 0.0000 0.0159 0.2027 0.0106 -0.0204 -0.0031 -0.6188 0.1619 -0.0695 0.0486 0.7074 -0.0710 -0.1001 0.0000 0.0000 0.0000 0.0000 -0.0786 0.1306 0.0000 0.0000 0.0000 0.0000 0.0520 -0.0061 -0.0140 0.0114 127. (0.00144) RY*( 3) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0300 0.9837 0.0608 0.1087 0.0000 0.0000 -0.0154 -0.0318 0.0032 -0.1208 0.0000 0.0000 0.0000 0.0000 128. (0.00125) RY*( 4) C 5 s( 82.31%)p 0.14( 11.55%)d 0.07( 6.14%) 0.0000 0.0057 0.9043 0.0688 0.0236 0.0126 0.1074 0.0866 -0.0785 0.0260 -0.2120 0.2074 -0.0384 0.0000 0.0000 0.0000 0.0000 -0.0520 0.0699 0.0000 0.0000 0.0000 0.0000 0.2061 0.1010 0.0328 0.0090 129. (0.00054) RY*( 5) C 5 s( 1.77%)p 7.75( 13.68%)d47.86( 84.55%) 0.0000 0.0003 0.1305 -0.0164 0.0194 -0.0098 0.2282 -0.0964 0.0538 -0.0095 0.0898 -0.2518 -0.0305 0.0000 0.0000 0.0000 0.0000 -0.5114 0.3608 0.0000 0.0000 0.0000 0.0000 -0.6328 0.1732 0.1039 -0.1118 130. (0.00034) RY*( 6) C 5 s( 0.00%)p 1.00( 9.94%)d 9.06( 90.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0336 -0.3057 0.0692 0.0000 0.0000 0.8201 -0.2398 0.0844 -0.4043 0.0000 0.0000 0.0000 0.0000 131. (0.00031) RY*( 7) C 5 s( 3.11%)p15.09( 46.92%)d16.07( 49.97%) 0.0000 -0.0077 0.1571 0.0781 -0.0164 -0.0039 -0.1092 -0.1283 0.4398 -0.0041 -0.0225 -0.0328 -0.4958 0.0000 0.0000 0.0000 0.0000 0.1949 -0.4309 0.0000 0.0000 0.0000 0.0000 -0.3540 0.1622 -0.3293 0.1265 132. (0.00021) RY*( 8) C 5 s( 0.00%)p 1.00( 5.39%)d17.55( 94.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0388 -0.2242 0.0450 0.0000 0.0000 -0.0849 -0.3045 0.8469 0.3592 0.0000 0.0000 0.0000 0.0000 133. (0.00015) RY*( 9) C 5 s( 26.52%)p 1.73( 45.87%)d 1.04( 27.61%) 0.0000 0.0108 -0.1767 0.4715 -0.1071 -0.0077 -0.0415 0.0862 -0.3856 0.0018 0.0264 0.5310 -0.1348 0.0000 0.0000 0.0000 0.0000 -0.2356 -0.2852 0.0000 0.0000 0.0000 0.0000 -0.1646 0.2594 0.1168 -0.1767 134. (0.00004) RY*(10) C 5 s( 2.41%)p11.31( 27.25%)d29.19( 70.34%) 135. (0.00005) RY*(11) C 5 s( 2.67%)p 6.09( 16.26%)d30.39( 81.08%) 136. (0.00002) RY*(12) C 5 s( 53.60%)p 0.76( 40.54%)d 0.11( 5.86%) 137. (0.00002) RY*(13) C 5 s( 13.11%)p 3.02( 39.53%)d 3.61( 47.36%) 138. (0.00001) RY*(14) C 5 s( 6.18%)p11.90( 73.55%)d 3.28( 20.27%) 139. (0.00000) RY*(15) C 5 s( 1.17%)p77.25( 90.67%)d 6.95( 8.15%) 140. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 12.22%)d 7.19( 87.78%) 141. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 72.90%)d 0.37( 27.10%) 142. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 1.78%)d55.28( 98.22%) 143. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 99.40%)d 0.01( 0.60%) 144. (0.00000) RY*(20) C 5 s( 7.42%)p 1.05( 7.81%)d11.43( 84.77%) 145. (0.00000) RY*(21) C 5 s( 91.85%)p 0.06( 5.14%)d 0.03( 3.01%) 146. (0.00000) RY*(22) C 5 s( 2.86%)p 0.33( 0.94%)d33.62( 96.20%) 147. (0.01469) RY*( 1) C 6 s( 7.15%)p12.84( 91.75%)d 0.15( 1.10%) 0.0000 0.0622 0.2595 0.0029 -0.0164 -0.0033 -0.0789 0.0032 -0.0001 -0.0380 -0.9532 0.0354 0.0067 0.0000 0.0000 0.0000 0.0000 0.0136 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0868 -0.0392 -0.0272 -0.0316 148. (0.00463) RY*( 2) C 6 s( 0.00%)p 1.00( 84.46%)d 0.18( 15.54%) 0.0000 0.0000 -0.0009 0.0040 -0.0035 -0.0237 -0.9027 -0.0504 0.1445 0.0017 0.0742 0.0011 -0.0152 0.0000 0.0000 0.0000 0.0000 0.3658 -0.1328 0.0000 0.0000 0.0000 0.0000 0.0574 -0.0245 0.0034 0.0061 149. (0.00289) RY*( 3) C 6 s( 0.00%)p 1.00( 13.05%)d 6.66( 86.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 -0.2572 -0.1241 -0.2160 0.0000 0.0000 0.0755 0.0064 0.9094 0.1917 0.0000 0.0000 0.0000 0.0000 150. (0.00167) RY*( 4) C 6 s( 61.25%)p 0.17( 10.38%)d 0.46( 28.37%) 0.0000 -0.0024 0.7825 0.0112 -0.0048 0.0012 -0.0863 0.0967 -0.0380 -0.0395 0.1900 -0.1339 0.1732 0.0000 0.0000 0.0000 0.0000 -0.2298 0.0953 0.0000 0.0000 0.0000 0.0000 0.1931 -0.2028 0.1931 0.3257 151. (0.00161) RY*( 5) C 6 s( 4.21%)p 8.39( 35.32%)d14.37( 60.47%) 0.0000 -0.0005 0.2051 0.0023 -0.0027 -0.0154 0.3905 -0.3951 0.2078 -0.0092 0.0152 -0.0043 0.0288 0.0000 0.0000 0.0000 0.0000 0.7163 -0.1988 0.0000 0.0000 0.0000 0.0000 0.1771 -0.0989 0.0538 0.0902 152. (0.00077) RY*( 6) C 6 s( 4.83%)p 1.09( 5.25%)d18.61( 89.92%) 0.0000 -0.0021 0.1849 0.1123 0.0387 -0.0006 -0.0005 0.0076 -0.0069 -0.0081 -0.0138 0.1718 -0.1504 0.0000 0.0000 0.0000 0.0000 -0.0474 -0.1416 0.0000 0.0000 0.0000 0.0000 0.3286 0.8738 -0.0129 0.0718 153. (0.00024) RY*( 7) C 6 s( 0.00%)p 1.00( 2.04%)d48.08( 97.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 -0.1226 -0.0727 -0.0063 0.0000 0.0000 0.9098 -0.3675 -0.1260 0.0319 0.0000 0.0000 0.0000 0.0000 154. (0.00016) RY*( 8) C 6 s( 0.27%)p99.99( 33.33%)d99.99( 66.40%) 0.0000 -0.0027 0.0502 -0.0129 -0.0043 -0.0053 -0.0841 -0.3669 -0.4359 -0.0013 0.0241 -0.0101 0.0296 0.0000 0.0000 0.0000 0.0000 0.1967 0.7701 0.0000 0.0000 0.0000 0.0000 0.0258 0.1310 -0.0717 -0.0964 155. (0.00014) RY*( 9) C 6 s( 0.00%)p 1.00( 78.36%)d 0.28( 21.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.8588 0.2129 -0.0099 0.0000 0.0000 0.1383 -0.1207 0.3200 -0.2833 0.0000 0.0000 0.0000 0.0000 156. (0.00013) RY*(10) C 6 s( 11.94%)p 0.82( 9.76%)d 6.56( 78.30%) 0.0000 -0.0179 0.2812 -0.0774 -0.1844 -0.0005 0.0158 0.0311 0.0432 -0.0167 0.0850 -0.2835 -0.0818 0.0000 0.0000 0.0000 0.0000 -0.0517 -0.0997 0.0000 0.0000 0.0000 0.0000 0.2161 -0.0546 -0.5606 -0.6375 157. (0.00008) RY*(11) C 6 s( 21.26%)p 0.14( 2.94%)d 3.57( 75.81%) 158. (0.00002) RY*(12) C 6 s( 1.12%)p64.28( 71.81%)d24.24( 27.08%) 159. (0.00001) RY*(13) C 6 s( 0.06%)p99.99( 72.06%)d99.99( 27.88%) 160. (0.00001) RY*(14) C 6 s( 89.35%)p 0.01( 1.13%)d 0.11( 9.52%) 161. (0.00001) RY*(15) C 6 s( 0.73%)p99.99( 93.66%)d 7.68( 5.61%) 162. (0.00001) RY*(16) C 6 s( 95.19%)p 0.00( 0.27%)d 0.05( 4.54%) 163. (0.00001) RY*(17) C 6 s( 2.66%)p32.96( 87.76%)d 3.60( 9.58%) 164. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 10.96%)d 8.12( 89.04%) 165. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 95.63%)d 0.05( 4.37%) 166. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 167. (0.00000) RY*(21) C 6 s( 0.25%)p 0.20( 0.05%)d99.99( 99.70%) 168. (0.00000) RY*(22) C 6 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 169. (0.00573) RY*( 1) C 7 s( 1.14%)p77.27( 88.12%)d 9.42( 10.74%) 0.0000 -0.0182 0.0925 0.0492 -0.0097 0.0194 -0.6154 0.1618 -0.0158 0.0131 0.6862 -0.0114 -0.0674 0.0000 0.0000 0.0000 0.0000 -0.1333 0.2613 0.0000 0.0000 0.0000 0.0000 0.0841 -0.0648 0.0952 -0.0315 170. (0.00337) RY*( 2) C 7 s( 6.29%)p14.60( 91.81%)d 0.30( 1.90%) 0.0000 0.0153 0.2496 0.0068 -0.0169 0.0109 0.6834 -0.1569 0.0463 0.0521 0.6377 -0.0543 -0.1088 0.0000 0.0000 0.0000 0.0000 0.0465 -0.0983 0.0000 0.0000 0.0000 0.0000 0.0712 -0.0461 -0.0007 0.0058 171. (0.00224) RY*( 3) C 7 s( 0.00%)p 1.00( 96.22%)d 0.04( 3.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0279 0.9722 0.0739 0.1040 0.0000 0.0000 -0.0192 -0.0004 0.0538 -0.1857 0.0000 0.0000 0.0000 0.0000 172. (0.00135) RY*( 4) C 7 s( 82.67%)p 0.15( 12.55%)d 0.06( 4.78%) 0.0000 0.0057 0.9059 0.0755 0.0175 -0.0078 -0.1501 -0.0418 0.0551 0.0275 -0.2303 0.2028 -0.0568 0.0000 0.0000 0.0000 0.0000 0.0105 -0.0912 0.0000 0.0000 0.0000 0.0000 0.1722 0.0962 0.0179 0.0124 173. (0.00054) RY*( 5) C 7 s( 1.33%)p10.88( 14.52%)d63.06( 84.15%) 0.0000 -0.0001 0.1148 -0.0098 0.0079 0.0091 -0.1786 0.0805 -0.1137 -0.0127 0.1053 -0.2801 -0.0637 0.0000 0.0000 0.0000 0.0000 0.6704 -0.3304 0.0000 0.0000 0.0000 0.0000 -0.5117 0.0846 0.0706 -0.0943 174. (0.00038) RY*( 6) C 7 s( 0.00%)p 1.00( 7.41%)d12.49( 92.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.1011 0.2438 -0.0665 0.0000 0.0000 0.8021 -0.1758 -0.2524 0.4334 0.0000 0.0000 0.0000 0.0000 175. (0.00030) RY*( 7) C 7 s( 1.79%)p24.09( 43.04%)d30.87( 55.17%) 0.0000 -0.0111 0.1324 0.0139 0.0042 0.0018 0.1023 0.0401 -0.5333 -0.0043 -0.0518 -0.1398 -0.3342 0.0000 0.0000 0.0000 0.0000 -0.1870 0.4108 0.0000 0.0000 0.0000 0.0000 -0.3273 0.2468 -0.3916 0.1629 176. (0.00019) RY*( 8) C 7 s( 0.00%)p 1.00( 6.21%)d15.12( 93.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0463 -0.2421 0.0350 0.0000 0.0000 0.2028 0.4007 0.7746 0.3692 0.0000 0.0000 0.0000 0.0000 177. (0.00014) RY*( 9) C 7 s( 28.80%)p 1.58( 45.52%)d 0.89( 25.68%) 0.0000 0.0054 -0.1601 0.4990 -0.1157 0.0079 0.0588 0.0239 0.3186 -0.0011 0.0406 0.5420 -0.2328 0.0000 0.0000 0.0000 0.0000 0.2260 0.2102 0.0000 0.0000 0.0000 0.0000 -0.1603 0.3539 -0.0257 -0.0995 178. (0.00005) RY*(10) C 7 s( 0.56%)p33.38( 18.60%)d99.99( 80.84%) 179. (0.00002) RY*(11) C 7 s( 30.12%)p 1.88( 56.59%)d 0.44( 13.29%) 180. (0.00003) RY*(12) C 7 s( 8.72%)p 2.86( 24.96%)d 7.61( 66.32%) 181. (0.00003) RY*(13) C 7 s( 5.02%)p 8.04( 40.33%)d10.89( 54.65%) 182. (0.00000) RY*(14) C 7 s( 5.09%)p 1.87( 9.52%)d16.77( 85.39%) 183. (0.00001) RY*(15) C 7 s( 31.75%)p 1.73( 55.00%)d 0.42( 13.25%) 184. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 20.72%)d 3.83( 79.28%) 185. (0.00000) RY*(17) C 7 s( 0.96%)p97.45( 93.11%)d 6.21( 5.93%) 186. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 2.61%)d37.38( 97.39%) 187. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 67.50%)d 0.48( 32.50%) 188. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 189. (0.00000) RY*(21) C 7 s( 94.48%)p 0.05( 4.32%)d 0.01( 1.21%) 190. (0.00000) RY*(22) C 7 s( 1.39%)p 1.60( 2.21%)d69.52( 96.40%) 191. (0.00559) RY*( 1) C 8 s( 0.26%)p99.99( 91.95%)d30.55( 7.80%) 0.0000 0.0181 -0.0076 0.0450 -0.0118 -0.0155 0.9089 -0.0638 0.0126 -0.0204 0.2766 -0.0941 0.0550 0.0000 0.0000 0.0000 0.0000 0.0197 0.1967 0.0000 0.0000 0.0000 0.0000 -0.0519 0.1893 0.0022 -0.0200 192. (0.00204) RY*( 2) C 8 s( 6.66%)p13.61( 90.58%)d 0.41( 2.76%) 0.0000 0.0133 0.2450 0.0797 0.0009 0.0093 0.2540 -0.0241 -0.0272 -0.0306 -0.8824 0.1993 0.1438 0.0000 0.0000 0.0000 0.0000 -0.0704 0.0896 0.0000 0.0000 0.0000 0.0000 -0.1134 -0.0120 0.0279 -0.0286 193. (0.00094) RY*( 3) C 8 s( 0.00%)p 1.00( 59.59%)d 0.68( 40.41%) 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 -0.0305 0.7276 0.2522 0.0438 0.0000 0.0000 0.3822 0.0536 -0.4336 -0.2591 0.0000 0.0000 0.0000 0.0000 194. (0.00074) RY*( 4) C 8 s( 46.32%)p 0.27( 12.73%)d 0.88( 40.95%) 0.0000 0.0009 0.6777 0.0126 0.0607 -0.0121 -0.1690 0.0733 0.1745 -0.0036 0.2130 -0.0188 -0.1306 0.0000 0.0000 0.0000 0.0000 -0.4090 0.4231 0.0000 0.0000 0.0000 0.0000 -0.2118 0.1059 0.0494 -0.0679 195. (0.00061) RY*( 5) C 8 s( 0.00%)p 1.00( 19.98%)d 4.01( 80.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.4307 0.0581 0.1042 0.0000 0.0000 0.1628 -0.3467 0.8006 0.1120 0.0000 0.0000 0.0000 0.0000 196. (0.00037) RY*( 6) C 8 s( 32.78%)p 1.49( 48.68%)d 0.57( 18.54%) 0.0000 -0.0024 -0.3413 0.4566 0.0525 0.0051 0.0534 0.3599 0.0892 0.0098 0.0288 0.4602 -0.3657 0.0000 0.0000 0.0000 0.0000 -0.1462 0.2877 0.0000 0.0000 0.0000 0.0000 0.1093 -0.2314 0.0602 -0.1101 197. (0.00028) RY*( 7) C 8 s( 3.35%)p 6.05( 20.27%)d22.78( 76.38%) 0.0000 -0.0139 0.1602 -0.0779 -0.0401 0.0029 0.1078 -0.1962 0.2552 -0.0085 -0.0677 -0.1259 -0.2587 0.0000 0.0000 0.0000 0.0000 0.0162 0.1157 0.0000 0.0000 0.0000 0.0000 0.3943 -0.4317 -0.4975 0.4011 198. (0.00019) RY*( 8) C 8 s( 20.39%)p 0.20( 4.07%)d 3.70( 75.54%) 0.0000 0.0155 0.4461 0.0344 0.0591 -0.0177 0.1049 0.1417 0.0380 -0.0122 0.0853 0.0136 0.0175 0.0000 0.0000 0.0000 0.0000 0.4019 -0.1866 0.0000 0.0000 0.0000 0.0000 0.3938 -0.3495 0.4330 -0.3070 199. (0.00014) RY*( 9) C 8 s( 0.00%)p 1.00( 35.68%)d 1.80( 64.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.4768 0.2984 -0.2010 0.0000 0.0000 0.5477 -0.2492 0.1142 -0.5178 0.0000 0.0000 0.0000 0.0000 200. (0.00012) RY*(10) C 8 s( 5.41%)p 2.36( 12.77%)d15.12( 81.82%) 0.0000 -0.0027 0.0165 -0.1615 0.1666 -0.0150 -0.0782 -0.1109 -0.1631 0.0197 -0.0013 0.1210 -0.2596 0.0000 0.0000 0.0000 0.0000 0.6754 0.4159 0.0000 0.0000 0.0000 0.0000 -0.4133 -0.0661 0.0077 0.1174 201. (0.00008) RY*(11) C 8 s( 13.61%)p 4.12( 56.12%)d 2.22( 30.27%) 202. (0.00007) RY*(12) C 8 s( 31.00%)p 0.76( 23.64%)d 1.46( 45.35%) 203. (0.00005) RY*(13) C 8 s( 18.23%)p 3.63( 66.08%)d 0.86( 15.70%) 204. (0.00003) RY*(14) C 8 s( 28.99%)p 1.41( 40.93%)d 1.04( 30.09%) 205. (0.00002) RY*(15) C 8 s( 7.37%)p10.38( 76.46%)d 2.20( 16.17%) 206. (0.00002) RY*(16) C 8 s( 0.00%)p 1.00( 2.01%)d48.74( 97.99%) 207. (0.00001) RY*(17) C 8 s( 3.40%)p12.84( 43.66%)d15.56( 52.94%) 208. (0.00000) RY*(18) C 8 s( 81.46%)p 0.06( 4.51%)d 0.17( 14.03%) 209. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 210. (0.00001) RY*(20) C 8 s( 0.00%)p 1.00( 77.55%)d 0.29( 22.45%) 211. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 212. (0.00000) RY*(22) C 8 s( 0.90%)p 8.47( 7.66%)d99.99( 91.43%) 213. (0.00109) RY*( 1) H 9 s( 99.00%)p 0.01( 1.00%) -0.0015 0.9950 0.0008 0.0513 -0.0860 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. (0.00018) RY*( 3) H 9 s( 99.26%)p 0.01( 0.74%) 0.0016 -0.0043 0.9963 0.0857 0.0104 0.0000 216. (0.00005) RY*( 4) H 9 s( 0.75%)p99.99( 99.25%) 217. (0.00005) RY*( 5) H 9 s( 1.04%)p95.19( 98.96%) 218. (0.00344) RY*( 1) H 10 s( 99.94%)p 0.00( 0.06%) 0.0030 0.9997 -0.0005 0.0242 -0.0059 0.0000 219. (0.00026) 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. (0.00020) RY*( 3) H 10 s( 90.66%)p 0.10( 9.34%) 0.0037 -0.0058 0.9521 0.2004 -0.2308 0.0000 221. (0.00006) RY*( 4) H 10 s( 2.42%)p40.30( 97.58%) 222. (0.00005) RY*( 5) H 10 s( 7.01%)p13.27( 92.99%) 223. (0.00493) RY*( 1) O 11 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 0.0000 0.0001 -0.0007 0.0018 0.0002 0.0218 -0.9904 0.0295 0.0174 -0.0018 0.0821 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0027 0.1024 0.0000 0.0000 0.0000 0.0000 0.0004 0.0168 -0.0002 0.0002 224. (0.00169) RY*( 2) O 11 s( 0.00%)p 1.00( 97.84%)d 0.02( 2.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.9882 0.0005 0.0378 0.0000 0.0000 -0.0086 -0.0097 -0.0684 -0.1295 0.0000 0.0000 0.0000 0.0000 225. (0.00049) RY*( 3) O 11 s( 35.19%)p 1.79( 62.96%)d 0.05( 1.86%) 0.0000 -0.0074 0.5033 0.3137 -0.0090 -0.0019 -0.0518 -0.0357 -0.0066 -0.0151 -0.6126 -0.4968 -0.0572 0.0000 0.0000 0.0000 0.0000 0.0138 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0179 0.0345 -0.1207 0.0474 226. (0.00013) RY*( 4) O 11 s( 35.46%)p 1.06( 37.69%)d 0.76( 26.85%) 0.0000 0.0172 0.4683 0.3672 0.0134 -0.0004 0.0473 -0.0193 0.0066 0.0489 0.6015 -0.0879 0.0479 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0224 0.0000 0.0000 0.0000 0.0000 0.5075 -0.0099 0.1004 0.0157 227. (0.00009) RY*( 5) O 11 s( 0.27%)p38.50( 10.56%)d99.99( 89.17%) 228. (0.00008) RY*( 6) O 11 s( 29.99%)p 1.57( 47.00%)d 0.77( 23.01%) 229. (0.00006) RY*( 7) O 11 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 230. (0.00004) RY*( 8) O 11 s( 22.07%)p 0.90( 19.89%)d 2.63( 58.04%) 231. (0.00000) RY*( 9) O 11 s( 9.11%)p 8.32( 75.80%)d 1.65( 15.08%) 232. (0.00001) RY*(10) O 11 s( 0.16%)p99.99( 88.78%)d69.16( 11.06%) 233. (0.00001) RY*(11) O 11 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 234. (0.00000) RY*(12) O 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 235. (0.00000) RY*(13) O 11 s( 99.81%)p 0.00( 0.17%)d 0.00( 0.02%) 236. (0.00000) RY*(14) O 11 s( 0.00%)p 1.00( 2.13%)d46.00( 97.87%) 237. (0.00000) RY*(15) O 11 s( 0.10%)p99.99( 99.81%)d 1.02( 0.10%) 238. (0.00000) RY*(16) O 11 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 239. (0.00000) RY*(17) O 11 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 240. (0.00000) RY*(18) O 11 s( 0.00%)p 1.00( 1.67%)d58.91( 98.33%) 241. (0.00000) RY*(19) O 11 s( 45.28%)p 1.11( 50.09%)d 0.10( 4.63%) 242. (0.00000) RY*(20) O 11 s( 0.02%)p20.42( 0.46%)d99.99( 99.52%) 243. (0.00000) RY*(21) O 11 s( 22.09%)p 0.28( 6.09%)d 3.25( 71.82%) 244. (0.00000) RY*(22) O 11 s( 0.48%)p 0.79( 0.38%)d99.99( 99.14%) 245. (0.00325) RY*( 1) H 12 s( 99.94%)p 0.00( 0.06%) 0.0029 0.9997 -0.0005 -0.0242 0.0007 0.0000 246. (0.00026) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 247. (0.00020) RY*( 3) H 12 s( 89.87%)p 0.11( 10.13%) 0.0039 -0.0058 0.9480 -0.2647 -0.1769 0.0000 248. (0.00005) RY*( 4) H 12 s( 2.90%)p33.50( 97.10%) 249. (0.00006) RY*( 5) H 12 s( 7.32%)p12.66( 92.68%) 250. (0.00135) RY*( 1) H 13 s( 97.69%)p 0.02( 2.31%) -0.0025 0.9884 0.0025 -0.0963 -0.1175 0.0000 251. (0.00019) RY*( 2) H 13 s( 95.70%)p 0.04( 4.30%) 0.0036 -0.0178 0.9781 -0.2039 0.0380 0.0000 252. (0.00019) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 253. (0.00005) RY*( 4) H 13 s( 1.54%)p63.92( 98.46%) 254. (0.00005) RY*( 5) H 13 s( 5.12%)p18.55( 94.88%) 255. (0.00495) RY*( 1) O 14 s( 5.90%)p15.73( 92.86%)d 0.21( 1.24%) 0.0000 0.0007 0.2383 0.0474 -0.0015 0.0059 -0.5943 0.0054 0.0236 0.0186 -0.7575 -0.0248 0.0024 0.0000 0.0000 0.0000 0.0000 0.0320 0.0192 0.0000 0.0000 0.0000 0.0000 0.0036 0.1048 -0.0017 0.0006 256. (0.00212) RY*( 2) O 14 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 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 0.0113 0.9763 -0.0568 0.0434 0.0000 0.0000 0.1142 -0.1303 0.0924 0.0546 0.0000 0.0000 0.0000 0.0000 257. (0.00076) RY*( 3) O 14 s( 72.31%)p 0.31( 22.47%)d 0.07( 5.21%) 0.0000 0.0007 0.8430 0.1116 0.0063 0.0040 0.3661 0.2765 0.0721 0.0107 -0.0084 -0.0768 -0.0542 0.0000 0.0000 0.0000 0.0000 -0.0802 -0.0282 0.0000 0.0000 0.0000 0.0000 -0.2013 0.0359 0.0511 -0.0215 258. (0.00026) RY*( 4) O 14 s( 10.96%)p 6.74( 73.86%)d 1.39( 15.18%) 0.0000 -0.0141 0.2064 0.2581 -0.0113 -0.0190 -0.6311 -0.0812 -0.0054 0.0321 0.5707 0.0741 0.0339 0.0000 0.0000 0.0000 0.0000 -0.3264 0.0361 0.0000 0.0000 0.0000 0.0000 -0.1888 0.0760 -0.0500 0.0060 259. (0.00013) RY*( 5) O 14 s( 10.82%)p 1.27( 13.76%)d 6.97( 75.42%) 0.0000 0.0000 0.3003 -0.1338 0.0088 -0.0231 -0.2193 0.0788 0.0017 -0.0320 0.2437 0.0059 -0.1494 0.0000 0.0000 0.0000 0.0000 0.4321 -0.1074 0.0000 0.0000 0.0000 0.0000 0.7056 -0.2346 -0.0547 0.0089 260. (0.00008) RY*( 6) O 14 s( 8.24%)p 3.69( 30.43%)d 7.45( 61.33%) 261. (0.00008) RY*( 7) O 14 s( 0.00%)p 1.00( 33.76%)d 1.96( 66.24%) 262. (0.00004) RY*( 8) O 14 s( 1.48%)p21.06( 31.23%)d45.38( 67.28%) 263. (0.00003) RY*( 9) O 14 s( 20.47%)p 3.68( 75.42%)d 0.20( 4.11%) 264. (0.00002) RY*(10) O 14 s( 0.42%)p99.99( 77.45%)d52.35( 22.13%) 265. (0.00000) RY*(11) O 14 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 266. (0.00000) RY*(12) O 14 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 267. (0.00001) RY*(13) O 14 s( 68.32%)p 0.17( 11.55%)d 0.29( 20.13%) 268. (0.00000) RY*(14) O 14 s( 0.15%)p30.33( 4.48%)d99.99( 95.37%) 269. (0.00001) RY*(15) O 14 s( 0.00%)p 1.00( 40.54%)d 1.47( 59.46%) 270. (0.00000) RY*(16) O 14 s( 0.00%)p 1.00( 3.52%)d27.38( 96.48%) 271. (0.00000) RY*(17) O 14 s( 0.00%)p 1.00( 26.54%)d 2.77( 73.46%) 272. (0.00000) RY*(18) O 14 s( 0.00%)p 1.00( 1.01%)d97.56( 98.99%) 273. (0.00000) RY*(19) O 14 s( 0.05%)p99.99( 88.92%)d99.99( 11.03%) 274. (0.00000) RY*(20) O 14 s( 0.04%)p69.86( 2.60%)d99.99( 97.36%) 275. (0.00000) RY*(21) O 14 s( 0.90%)p83.03( 74.53%)d27.37( 24.57%) 276. (0.00000) RY*(22) O 14 s( 0.01%)p 1.00( 1.14%)d86.78( 98.86%) 277. (0.00215) RY*( 1) H 15 s( 99.01%)p 0.01( 0.99%) -0.0023 0.9950 -0.0006 -0.0566 -0.0820 0.0000 278. (0.00013) RY*( 2) H 15 s( 72.85%)p 0.37( 27.15%) 0.0058 -0.0020 0.8535 -0.4425 0.2751 0.0000 279. (0.00010) RY*( 3) H 15 s( 11.24%)p 7.89( 88.76%) 280. (0.00010) RY*( 4) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 281. (0.00003) RY*( 5) H 15 s( 16.92%)p 4.91( 83.08%) 282. (0.00122) RY*( 1) H 16 s( 97.48%)p 0.03( 2.52%) -0.0029 0.9873 -0.0002 -0.1263 -0.0454 -0.0850 283. (0.00013) RY*( 2) H 16 s( 31.26%)p 2.20( 68.74%) 0.0005 -0.0496 0.5569 -0.6944 0.0017 0.4530 284. (0.00012) RY*( 3) H 16 s( 10.76%)p 8.29( 89.24%) -0.0002 0.0900 0.3155 0.3160 0.8843 0.1031 285. (0.00007) RY*( 4) H 16 s( 58.19%)p 0.72( 41.81%) 286. (0.00003) RY*( 5) H 16 s( 2.34%)p41.75( 97.66%) 287. (0.00122) RY*( 1) H 17 s( 97.48%)p 0.03( 2.52%) -0.0029 0.9873 -0.0002 -0.1263 -0.0454 0.0850 288. (0.00013) RY*( 2) H 17 s( 31.26%)p 2.20( 68.74%) 0.0005 -0.0496 0.5569 -0.6944 0.0017 -0.4530 289. (0.00012) RY*( 3) H 17 s( 10.76%)p 8.29( 89.24%) -0.0002 0.0900 0.3155 0.3160 0.8843 -0.1031 290. (0.00007) RY*( 4) H 17 s( 58.19%)p 0.72( 41.81%) 291. (0.00003) RY*( 5) H 17 s( 2.34%)p41.75( 97.66%) 292. (0.05935) BD*( 1) C 1 - C 2 ( 47.73%) 0.6909* C 1 s( 28.96%)p 2.45( 70.93%)d 0.00( 0.11%) -0.0003 -0.5380 0.0107 0.0022 -0.0005 0.7485 -0.0067 -0.0102 -0.0002 0.3857 0.0093 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0237 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0171 0.0001 0.0162 0.0002 ( 52.27%) -0.7230* C 2 s( 31.42%)p 2.18( 68.54%)d 0.00( 0.04%) 0.0001 -0.5603 -0.0146 0.0030 0.0003 -0.7358 -0.0127 0.0139 0.0048 -0.3787 0.0159 0.0001 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0029 0.0052 -0.0011 293. (0.00456) BD*( 1) C 1 - H 15 ( 39.69%) 0.6300* C 1 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.07%) 0.0000 -0.4897 -0.0061 -0.0005 -0.0001 0.0947 0.0105 -0.0054 -0.0003 -0.8662 -0.0041 -0.0061 0.0007 0.0000 0.0000 0.0000 0.0000 0.0035 0.0047 0.0000 0.0000 0.0000 0.0000 0.0210 0.0064 0.0144 0.0029 ( 60.31%) -0.7766* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0004 -0.0044 0.0152 0.0000 294. (0.00696) BD*( 1) C 1 - H 16 ( 40.06%) 0.6329* C 1 s( 23.51%)p 3.25( 76.39%)d 0.00( 0.09%) 0.0001 -0.4849 -0.0034 -0.0018 0.0002 -0.4632 0.0080 -0.0034 0.0007 0.2233 0.0077 -0.0041 0.0000 -0.7067 0.0002 -0.0016 -0.0015 0.0084 0.0010 -0.0206 -0.0045 0.0138 0.0007 -0.0061 0.0004 -0.0136 -0.0035 ( 59.94%) -0.7742* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0001 0.0073 -0.0041 0.0122 295. (0.00696) BD*( 1) C 1 - H 17 ( 40.06%) 0.6329* C 1 s( 23.51%)p 3.25( 76.39%)d 0.00( 0.09%) 0.0001 -0.4849 -0.0034 -0.0018 0.0002 -0.4632 0.0080 -0.0034 0.0007 0.2233 0.0077 -0.0041 0.0000 0.7067 -0.0002 0.0016 0.0015 0.0084 0.0010 0.0206 0.0045 -0.0138 -0.0007 -0.0061 0.0004 -0.0136 -0.0035 ( 59.94%) -0.7742* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0001 0.0073 -0.0041 -0.0122 296. (0.05496) BD*( 1) C 2 - C 3 ( 51.56%) 0.7180* C 2 s( 38.17%)p 1.62( 61.78%)d 0.00( 0.05%) -0.0002 -0.6176 -0.0139 -0.0049 -0.0013 0.0676 -0.0002 0.0004 -0.0016 0.7829 0.0071 -0.0153 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0002 0.0000 0.0000 0.0000 0.0000 0.0195 -0.0045 0.0040 -0.0074 ( 48.44%) -0.6960* C 3 s( 32.84%)p 2.04( 67.10%)d 0.00( 0.06%) 0.0001 -0.5730 0.0030 -0.0043 0.0000 -0.0553 -0.0043 0.0027 0.0002 -0.8172 -0.0074 0.0080 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0163 0.0133 0.0089 0.0055 297. (0.01214) BD*( 1) C 2 - O 14 ( 65.23%) 0.8076* C 2 s( 30.33%)p 2.29( 69.57%)d 0.00( 0.10%) 0.0000 0.5491 -0.0418 -0.0029 -0.0021 -0.6713 0.0504 0.0062 0.0013 0.4905 -0.0436 -0.0042 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0061 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0011 -0.0144 0.0051 ( 34.77%) -0.5897* O 14 s( 41.51%)p 1.40( 58.07%)d 0.01( 0.42%) 0.0000 0.6441 0.0119 -0.0054 -0.0001 0.6041 -0.0188 -0.0011 -0.0010 -0.4639 0.0100 0.0006 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0549 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0148 0.0014 -0.0311 -0.0023 298. (0.29606) BD*( 2) C 2 - O 14 ( 70.63%) 0.8404* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0276 0.0239 0.0113 0.0000 0.0000 -0.0303 -0.0037 0.0224 0.0026 0.0000 0.0000 0.0000 0.0000 ( 29.37%) -0.5419* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 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 0.0050 -0.0022 0.0000 0.0000 0.0471 0.0001 -0.0332 -0.0006 0.0000 0.0000 0.0000 0.0000 299. (0.02507) BD*( 1) C 3 - C 4 ( 48.81%) 0.6986* C 3 s( 33.30%)p 2.00( 66.62%)d 0.00( 0.08%) 0.0001 -0.5770 -0.0030 0.0019 -0.0002 0.7347 -0.0185 -0.0064 0.0008 0.3550 0.0084 -0.0055 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0088 0.0232 0.0019 ( 51.19%) -0.7155* C 4 s( 34.69%)p 1.88( 65.21%)d 0.00( 0.10%) -0.0001 -0.5890 0.0040 0.0020 -0.0007 -0.7103 -0.0013 0.0141 -0.0033 -0.3832 0.0219 0.0032 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0034 0.0241 -0.0054 300. (0.02490) BD*( 1) C 3 - C 8 ( 49.15%) 0.7010* C 3 s( 33.75%)p 1.96( 66.15%)d 0.00( 0.09%) 0.0001 -0.5809 -0.0060 0.0024 0.0002 -0.6752 0.0198 0.0058 -0.0004 0.4529 0.0052 -0.0048 0.0007 0.0000 0.0000 0.0000 0.0000 0.0090 0.0141 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0046 0.0252 0.0013 ( 50.85%) -0.7131* C 8 s( 35.33%)p 1.83( 64.58%)d 0.00( 0.09%) 0.0000 -0.5943 0.0030 0.0017 -0.0007 0.6305 0.0021 -0.0137 0.0028 -0.4975 0.0204 0.0071 0.0011 0.0000 0.0000 0.0000 0.0000 0.0144 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0006 0.0233 -0.0055 301. (0.01363) BD*( 1) C 4 - C 5 ( 49.58%) 0.7041* C 4 s( 37.40%)p 1.67( 62.49%)d 0.00( 0.11%) 0.0000 -0.6112 0.0206 -0.0005 -0.0003 0.0836 -0.0401 0.0059 -0.0013 0.7848 -0.0161 -0.0103 0.0029 0.0000 0.0000 0.0000 0.0000 0.0038 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0190 0.0088 0.0243 -0.0051 ( 50.42%) -0.7101* C 5 s( 37.79%)p 1.64( 62.10%)d 0.00( 0.11%) 0.0001 -0.6141 0.0278 -0.0013 -0.0002 -0.0572 -0.0299 0.0113 -0.0025 -0.7847 0.0293 0.0075 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0193 0.0102 0.0234 -0.0007 302. (0.23855) BD*( 2) C 4 - C 5 ( 54.05%) 0.7352* 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 0.9992 0.0262 0.0237 0.0009 0.0000 0.0000 0.0051 -0.0019 -0.0175 -0.0073 0.0000 0.0000 0.0000 0.0000 ( 45.95%) -0.6779* 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 0.9991 0.0297 0.0247 0.0013 0.0000 0.0000 0.0113 -0.0002 0.0145 0.0064 0.0000 0.0000 0.0000 0.0000 303. (0.01662) BD*( 1) C 4 - H 13 ( 39.60%) 0.6293* C 4 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) -0.0004 0.5270 0.0206 0.0015 -0.0009 -0.6979 -0.0092 -0.0006 0.0010 0.4839 0.0036 -0.0022 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0061 0.0027 -0.0093 -0.0030 ( 60.40%) -0.7772* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0004 0.0171 -0.0130 0.0000 304. (0.05444) BD*( 1) C 5 - C 6 ( 49.18%) 0.7013* C 5 s( 33.85%)p 1.95( 66.02%)d 0.00( 0.12%) 0.0000 -0.5818 -0.0067 -0.0028 -0.0012 -0.6385 -0.0105 0.0142 -0.0024 0.5012 -0.0330 -0.0008 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0183 0.0088 0.0000 0.0000 0.0000 0.0000 -0.0150 0.0006 0.0243 -0.0025 ( 50.82%) -0.7129* C 6 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.05%) 0.0000 -0.5860 -0.0142 0.0006 -0.0006 0.6728 -0.0129 -0.0026 -0.0026 -0.4497 -0.0243 0.0116 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0020 0.0091 0.0015 305. (0.01503) BD*( 1) C 5 - H 12 ( 40.47%) 0.6362* C 5 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.06%) -0.0003 0.5312 0.0143 -0.0048 -0.0012 -0.7666 0.0018 0.0108 0.0031 -0.3593 0.0041 0.0038 0.0035 0.0000 0.0000 0.0000 0.0000 0.0118 0.0083 0.0000 0.0000 0.0000 0.0000 0.0129 0.0054 -0.0147 0.0000 ( 59.53%) -0.7716* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0026 0.0012 0.0140 0.0075 0.0000 306. (0.05392) BD*( 1) C 6 - C 7 ( 50.93%) 0.7137* C 6 s( 34.37%)p 1.91( 65.58%)d 0.00( 0.05%) 0.0000 0.5861 0.0134 -0.0004 0.0003 0.7362 -0.0090 -0.0043 -0.0022 0.3361 0.0256 -0.0109 0.0017 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0125 0.0005 -0.0089 -0.0011 ( 49.07%) -0.7005* C 7 s( 33.98%)p 1.94( 65.90%)d 0.00( 0.12%) 0.0000 0.5829 0.0082 0.0028 0.0013 -0.7095 -0.0051 0.0141 -0.0028 -0.3926 0.0345 -0.0018 0.0012 0.0000 0.0000 0.0000 0.0000 0.0128 0.0083 0.0000 0.0000 0.0000 0.0000 0.0195 0.0025 -0.0247 0.0026 307. (0.01158) BD*( 1) C 6 - O 11 ( 64.14%) 0.8009* C 6 s( 31.00%)p 2.22( 68.91%)d 0.00( 0.09%) 0.0000 0.5554 -0.0391 0.0009 -0.0017 -0.0665 0.0052 0.0008 0.0001 -0.8251 0.0610 0.0106 0.0009 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0091 -0.0168 -0.0008 ( 35.86%) -0.5988* O 11 s( 39.61%)p 1.51( 59.98%)d 0.01( 0.41%) 0.0000 0.6292 -0.0110 0.0047 -0.0001 0.0625 -0.0019 -0.0003 -0.0001 0.7716 -0.0232 -0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0090 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0556 -0.0037 -0.0302 -0.0024 308. (0.42989) BD*( 2) C 6 - O 11 ( 73.07%) 0.8548* C 6 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 0.9982 0.0382 0.0257 0.0154 0.0000 0.0000 -0.0027 0.0005 -0.0351 0.0039 0.0000 0.0000 0.0000 0.0000 ( 26.93%) -0.5189* O 11 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0158 0.0055 -0.0020 0.0000 0.0000 0.0042 0.0001 0.0517 0.0012 0.0000 0.0000 0.0000 0.0000 309. (0.01416) BD*( 1) C 7 - C 8 ( 50.64%) 0.7116* C 7 s( 37.68%)p 1.65( 62.21%)d 0.00( 0.11%) 0.0000 0.6130 -0.0311 0.0016 0.0000 0.0687 -0.0348 0.0103 -0.0017 0.7844 -0.0260 -0.0087 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.0102 -0.0241 0.0010 ( 49.36%) -0.7026* C 8 s( 37.40%)p 1.67( 62.49%)d 0.00( 0.11%) 0.0000 0.6113 -0.0173 0.0007 0.0003 -0.0455 -0.0348 0.0079 -0.0019 -0.7880 0.0234 0.0092 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0098 -0.0249 0.0061 310. (0.27817) BD*( 2) C 7 - C 8 ( 46.54%) 0.6822* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 -0.0272 -0.0239 0.0001 0.0000 0.0000 0.0073 -0.0005 -0.0151 -0.0072 0.0000 0.0000 0.0000 0.0000 ( 53.46%) -0.7311* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 -0.0241 -0.0244 -0.0006 0.0000 0.0000 0.0046 0.0007 0.0149 0.0081 0.0000 0.0000 0.0000 0.0000 311. (0.01456) BD*( 1) C 7 - H 10 ( 40.51%) 0.6365* C 7 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0004 -0.5313 -0.0152 0.0050 0.0012 -0.7003 0.0004 0.0105 0.0021 0.4757 -0.0061 -0.0057 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0153 0.0096 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0025 0.0148 0.0000 ( 59.49%) -0.7713* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0026 -0.0011 0.0126 -0.0098 0.0000 312. (0.01633) BD*( 1) C 8 - H 9 ( 40.85%) 0.6392* C 8 s( 27.16%)p 2.68( 72.80%)d 0.00( 0.04%) 0.0004 -0.5208 -0.0177 -0.0012 0.0010 -0.7740 -0.0053 0.0011 0.0018 -0.3590 -0.0077 0.0027 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0076 0.0089 0.0036 ( 59.15%) -0.7691* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0002 0.0203 0.0075 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 - C 2 90.0 205.7 90.0 207.9 2.1 -- -- -- 2. BD ( 1) C 1 - H 15 90.0 97.7 90.0 96.5 1.2 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 267.0 90.0 265.1 1.9 -- -- -- 6. BD ( 1) C 2 - O 14 90.0 143.2 -- -- -- 90.0 322.2 1.0 7. BD ( 2) C 2 - O 14 90.0 143.2 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - C 8 90.0 323.6 90.0 325.1 1.4 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 264.9 90.0 266.4 1.4 -- -- -- 11. BD ( 2) C 4 - C 5 90.0 264.9 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - H 13 90.0 144.5 90.0 145.7 1.2 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 322.5 90.0 323.8 1.3 90.0 144.7 2.2 15. BD ( 1) C 6 - C 7 90.0 28.2 90.0 26.1 2.2 90.0 207.0 1.2 17. BD ( 2) C 6 - O 11 90.0 265.4 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 85.9 -- -- -- 90.0 264.4 1.5 19. BD ( 2) C 7 - C 8 90.0 85.9 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 1) C 7 - H 10 90.0 325.1 90.0 326.2 1.1 -- -- -- 32. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 1) O 11 -- -- 90.0 265.5 -- -- -- -- 34. LP ( 2) O 11 -- -- 90.0 175.4 -- -- -- -- 35. LP ( 1) O 14 -- -- 90.0 138.8 -- -- -- -- 36. LP ( 2) O 14 -- -- 90.0 231.1 -- -- -- -- 298. BD*( 2) C 2 - O 14 90.0 143.2 0.0 0.0 90.0 0.0 0.0 90.0 302. BD*( 2) C 4 - C 5 90.0 264.9 0.0 0.0 90.0 0.0 0.0 90.0 308. BD*( 2) C 6 - O 11 90.0 265.4 0.0 0.0 90.0 0.0 0.0 90.0 310. BD*( 2) C 7 - C 8 90.0 85.9 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 - C 2 / 82. RY*( 2) C 3 1.78 1.99 0.053 1. BD ( 1) C 1 - C 2 /255. RY*( 1) O 14 0.90 1.49 0.033 1. BD ( 1) C 1 - C 2 /296. BD*( 1) C 2 - C 3 0.65 1.14 0.025 1. BD ( 1) C 1 - C 2 /299. BD*( 1) C 3 - C 4 3.18 1.18 0.055 2. BD ( 1) C 1 - H 15 /296. BD*( 1) C 2 - C 3 3.26 1.04 0.053 2. BD ( 1) C 1 - H 15 /297. BD*( 1) C 2 - O 14 0.89 1.11 0.028 3. BD ( 1) C 1 - H 16 /297. BD*( 1) C 2 - O 14 1.59 1.11 0.038 3. BD ( 1) C 1 - H 16 /298. BD*( 2) C 2 - O 14 3.80 0.54 0.044 4. BD ( 1) C 1 - H 17 /297. BD*( 1) C 2 - O 14 1.59 1.11 0.038 4. BD ( 1) C 1 - H 17 /298. BD*( 2) C 2 - O 14 3.80 0.54 0.044 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) C 1 0.98 1.50 0.034 5. BD ( 1) C 2 - C 3 / 92. RY*( 12) C 3 0.57 2.91 0.037 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 4 1.45 1.96 0.048 5. BD ( 1) C 2 - C 3 /191. RY*( 1) C 8 1.23 1.93 0.044 5. BD ( 1) C 2 - C 3 /255. RY*( 1) O 14 1.15 1.53 0.038 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 1 - C 2 0.59 1.03 0.022 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 1 - H 15 0.65 1.05 0.023 5. BD ( 1) C 2 - C 3 /297. BD*( 1) C 2 - O 14 1.35 1.25 0.037 5. BD ( 1) C 2 - C 3 /299. BD*( 1) C 3 - C 4 2.78 1.22 0.052 5. BD ( 1) C 2 - C 3 /300. BD*( 1) C 3 - C 8 3.14 1.22 0.055 5. BD ( 1) C 2 - C 3 /301. BD*( 1) C 4 - C 5 2.03 1.29 0.046 5. BD ( 1) C 2 - C 3 /309. BD*( 1) C 7 - C 8 1.85 1.28 0.044 6. BD ( 1) C 2 - O 14 / 59. RY*( 1) C 2 1.59 2.01 0.051 6. BD ( 1) C 2 - O 14 / 82. RY*( 2) C 3 1.01 2.39 0.044 6. BD ( 1) C 2 - O 14 /292. BD*( 1) C 1 - C 2 0.51 1.39 0.024 6. BD ( 1) C 2 - O 14 /296. BD*( 1) C 2 - C 3 1.77 1.55 0.047 6. BD ( 1) C 2 - O 14 /300. BD*( 1) C 3 - C 8 1.63 1.59 0.046 7. BD ( 2) C 2 - O 14 / 32. LP ( 1) C 3 6.41 0.26 0.056 7. BD ( 2) C 2 - O 14 /294. BD*( 1) C 1 - H 16 1.61 0.72 0.031 7. BD ( 2) C 2 - O 14 /295. BD*( 1) C 1 - H 17 1.61 0.72 0.031 8. BD ( 1) C 3 - C 4 / 59. RY*( 1) C 2 1.84 1.63 0.049 8. BD ( 1) C 3 - C 4 /125. RY*( 1) C 5 0.54 2.07 0.030 8. BD ( 1) C 3 - C 4 /126. RY*( 2) C 5 2.60 1.62 0.058 8. BD ( 1) C 3 - C 4 /191. RY*( 1) C 8 0.57 1.92 0.030 8. BD ( 1) C 3 - C 4 /194. RY*( 4) C 8 0.51 2.60 0.033 8. BD ( 1) C 3 - C 4 /292. BD*( 1) C 1 - C 2 2.68 1.02 0.047 8. BD ( 1) C 3 - C 4 /296. BD*( 1) C 2 - C 3 2.78 1.17 0.051 8. BD ( 1) C 3 - C 4 /300. BD*( 1) C 3 - C 8 3.49 1.21 0.058 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 4 - C 5 3.04 1.28 0.056 8. BD ( 1) C 3 - C 4 /303. BD*( 1) C 4 - H 13 0.79 1.11 0.027 8. BD ( 1) C 3 - C 4 /305. BD*( 1) C 5 - H 12 2.80 1.10 0.050 8. BD ( 1) C 3 - C 4 /312. BD*( 1) C 8 - H 9 2.93 1.09 0.051 9. BD ( 1) C 3 - C 8 / 60. RY*( 2) C 2 0.65 2.32 0.035 9. BD ( 1) C 3 - C 8 / 61. RY*( 3) C 2 0.57 2.58 0.035 9. BD ( 1) C 3 - C 8 /103. RY*( 1) C 4 1.02 1.96 0.040 9. BD ( 1) C 3 - C 8 /169. RY*( 1) C 7 0.71 2.06 0.034 9. BD ( 1) C 3 - C 8 /170. RY*( 2) C 7 2.58 1.62 0.058 9. BD ( 1) C 3 - C 8 /296. BD*( 1) C 2 - C 3 2.57 1.18 0.050 9. BD ( 1) C 3 - C 8 /297. BD*( 1) C 2 - O 14 2.59 1.25 0.051 9. BD ( 1) C 3 - C 8 /299. BD*( 1) C 3 - C 4 3.53 1.22 0.059 9. BD ( 1) C 3 - C 8 /303. BD*( 1) C 4 - H 13 2.36 1.12 0.046 9. BD ( 1) C 3 - C 8 /309. BD*( 1) C 7 - C 8 3.29 1.28 0.058 9. BD ( 1) C 3 - C 8 /311. BD*( 1) C 7 - H 10 2.71 1.11 0.049 9. BD ( 1) C 3 - C 8 /312. BD*( 1) C 8 - H 9 0.85 1.10 0.027 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 3 1.84 2.14 0.056 10. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 3 0.51 2.06 0.029 10. BD ( 1) C 4 - C 5 /148. RY*( 2) C 6 1.33 2.55 0.052 10. BD ( 1) C 4 - C 5 /151. RY*( 5) C 6 0.65 3.06 0.040 10. BD ( 1) C 4 - C 5 /296. BD*( 1) C 2 - C 3 2.65 1.22 0.051 10. BD ( 1) C 4 - C 5 /299. BD*( 1) C 3 - C 4 3.36 1.26 0.058 10. BD ( 1) C 4 - C 5 /303. BD*( 1) C 4 - H 13 1.23 1.15 0.034 10. BD ( 1) C 4 - C 5 /304. BD*( 1) C 5 - C 6 1.80 1.21 0.042 10. BD ( 1) C 4 - C 5 /305. BD*( 1) C 5 - H 12 1.28 1.15 0.034 10. BD ( 1) C 4 - C 5 /307. BD*( 1) C 6 - O 11 2.58 1.29 0.052 11. BD ( 2) C 4 - C 5 / 32. LP ( 1) C 3 26.72 0.15 0.079 11. BD ( 2) C 4 - C 5 / 83. RY*( 3) C 3 0.94 0.83 0.026 11. BD ( 2) C 4 - C 5 /302. BD*( 2) C 4 - C 5 0.53 0.30 0.011 11. BD ( 2) C 4 - C 5 /308. BD*( 2) C 6 - O 11 23.41 0.28 0.077 12. BD ( 1) C 4 - H 13 / 81. RY*( 1) C 3 1.44 1.94 0.047 12. BD ( 1) C 4 - H 13 / 84. RY*( 4) C 3 0.56 1.90 0.029 12. BD ( 1) C 4 - H 13 /125. RY*( 1) C 5 1.96 1.91 0.055 12. BD ( 1) C 4 - H 13 /131. RY*( 7) C 5 0.52 3.45 0.038 12. BD ( 1) C 4 - H 13 /245. RY*( 1) H 12 0.51 0.87 0.019 12. BD ( 1) C 4 - H 13 /300. BD*( 1) C 3 - C 8 4.24 1.06 0.060 12. BD ( 1) C 4 - H 13 /301. BD*( 1) C 4 - C 5 0.86 1.13 0.028 12. BD ( 1) C 4 - H 13 /304. BD*( 1) C 5 - C 6 4.35 1.01 0.060 12. BD ( 1) C 4 - H 13 /305. BD*( 1) C 5 - H 12 0.58 0.95 0.021 13. BD ( 1) C 5 - C 6 /103. RY*( 1) C 4 0.63 1.93 0.031 13. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 2.28 1.73 0.056 13. BD ( 1) C 5 - C 6 /169. RY*( 1) C 7 1.15 2.03 0.043 13. BD ( 1) C 5 - C 6 /223. RY*( 1) O 11 1.19 1.34 0.036 13. BD ( 1) C 5 - C 6 /301. BD*( 1) C 4 - C 5 2.73 1.26 0.053 13. BD ( 1) C 5 - C 6 /303. BD*( 1) C 4 - H 13 2.82 1.09 0.050 13. BD ( 1) C 5 - C 6 /306. BD*( 1) C 6 - C 7 1.39 1.15 0.036 13. BD ( 1) C 5 - C 6 /307. BD*( 1) C 6 - O 11 1.11 1.22 0.033 13. BD ( 1) C 5 - C 6 /311. BD*( 1) C 7 - H 10 2.39 1.08 0.045 14. BD ( 1) C 5 - H 12 /103. RY*( 1) C 4 1.15 1.79 0.041 14. BD ( 1) C 5 - H 12 /147. RY*( 1) C 6 0.74 1.62 0.031 14. BD ( 1) C 5 - H 12 /299. BD*( 1) C 3 - C 4 4.53 1.05 0.062 14. BD ( 1) C 5 - H 12 /301. BD*( 1) C 4 - C 5 0.99 1.12 0.030 14. BD ( 1) C 5 - H 12 /303. BD*( 1) C 4 - H 13 0.53 0.95 0.020 14. BD ( 1) C 5 - H 12 /306. BD*( 1) C 6 - C 7 3.16 1.01 0.051 15. BD ( 1) C 6 - C 7 /125. RY*( 1) C 5 1.25 2.05 0.045 15. BD ( 1) C 6 - C 7 /191. RY*( 1) C 8 1.17 1.91 0.042 15. BD ( 1) C 6 - C 7 /192. RY*( 2) C 8 1.58 2.07 0.051 15. BD ( 1) C 6 - C 7 /223. RY*( 1) O 11 1.19 1.34 0.036 15. BD ( 1) C 6 - C 7 /304. BD*( 1) C 5 - C 6 1.38 1.15 0.036 15. BD ( 1) C 6 - C 7 /305. BD*( 1) C 5 - H 12 2.33 1.08 0.045 15. BD ( 1) C 6 - C 7 /307. BD*( 1) C 6 - O 11 1.11 1.22 0.033 15. BD ( 1) C 6 - C 7 /309. BD*( 1) C 7 - C 8 2.79 1.26 0.053 15. BD ( 1) C 6 - C 7 /312. BD*( 1) C 8 - H 9 2.88 1.07 0.050 16. BD ( 1) C 6 - O 11 /147. RY*( 1) C 6 1.39 2.09 0.048 16. BD ( 1) C 6 - O 11 /301. BD*( 1) C 4 - C 5 0.91 1.59 0.034 16. BD ( 1) C 6 - O 11 /304. BD*( 1) C 5 - C 6 1.54 1.48 0.043 16. BD ( 1) C 6 - O 11 /306. BD*( 1) C 6 - C 7 1.56 1.48 0.043 16. BD ( 1) C 6 - O 11 /309. BD*( 1) C 7 - C 8 0.96 1.58 0.035 17. BD ( 2) C 6 - O 11 /302. BD*( 2) C 4 - C 5 4.89 0.37 0.040 17. BD ( 2) C 6 - O 11 /308. BD*( 2) C 6 - O 11 0.92 0.35 0.018 17. BD ( 2) C 6 - O 11 /310. BD*( 2) C 7 - C 8 4.95 0.36 0.040 18. BD ( 1) C 7 - C 8 / 81. RY*( 1) C 3 1.00 2.14 0.041 18. BD ( 1) C 7 - C 8 / 82. RY*( 2) C 3 1.49 2.06 0.050 18. BD ( 1) C 7 - C 8 /148. RY*( 2) C 6 1.33 2.55 0.052 18. BD ( 1) C 7 - C 8 /296. BD*( 1) C 2 - C 3 2.99 1.22 0.054 18. BD ( 1) C 7 - C 8 /300. BD*( 1) C 3 - C 8 3.58 1.26 0.060 18. BD ( 1) C 7 - C 8 /306. BD*( 1) C 6 - C 7 1.84 1.22 0.043 18. BD ( 1) C 7 - C 8 /307. BD*( 1) C 6 - O 11 2.58 1.29 0.052 18. BD ( 1) C 7 - C 8 /311. BD*( 1) C 7 - H 10 1.29 1.15 0.034 18. BD ( 1) C 7 - C 8 /312. BD*( 1) C 8 - H 9 1.18 1.14 0.033 19. BD ( 2) C 7 - C 8 / 32. LP ( 1) C 3 26.39 0.15 0.080 19. BD ( 2) C 7 - C 8 / 83. RY*( 3) C 3 1.22 0.83 0.030 19. BD ( 2) C 7 - C 8 /308. BD*( 2) C 6 - O 11 22.78 0.29 0.077 19. BD ( 2) C 7 - C 8 /310. BD*( 2) C 7 - C 8 0.74 0.29 0.013 20. BD ( 1) C 7 - H 10 /147. RY*( 1) C 6 0.78 1.62 0.032 20. BD ( 1) C 7 - H 10 /191. RY*( 1) C 8 0.92 1.77 0.036 20. BD ( 1) C 7 - H 10 /196. RY*( 6) C 8 0.50 2.01 0.029 20. BD ( 1) C 7 - H 10 /300. BD*( 1) C 3 - C 8 4.62 1.06 0.062 20. BD ( 1) C 7 - H 10 /304. BD*( 1) C 5 - C 6 3.14 1.01 0.051 20. BD ( 1) C 7 - H 10 /309. BD*( 1) C 7 - C 8 0.96 1.12 0.029 20. BD ( 1) C 7 - H 10 /312. BD*( 1) C 8 - H 9 0.56 0.93 0.020 21. BD ( 1) C 8 - H 9 / 81. RY*( 1) C 3 1.85 1.95 0.054 21. BD ( 1) C 8 - H 9 /169. RY*( 1) C 7 2.04 1.91 0.056 21. BD ( 1) C 8 - H 9 /299. BD*( 1) C 3 - C 4 3.92 1.07 0.058 21. BD ( 1) C 8 - H 9 /306. BD*( 1) C 6 - C 7 4.27 1.03 0.060 21. BD ( 1) C 8 - H 9 /309. BD*( 1) C 7 - C 8 0.78 1.13 0.027 21. BD ( 1) C 8 - H 9 /311. BD*( 1) C 7 - H 10 0.54 0.96 0.020 22. CR ( 1) C 1 / 60. RY*( 2) C 2 0.85 11.70 0.089 22. CR ( 1) C 1 / 61. RY*( 3) C 2 0.56 11.96 0.073 22. CR ( 1) C 1 /277. RY*( 1) H 15 0.52 10.94 0.067 23. CR ( 1) C 2 / 81. RY*( 1) C 3 1.12 11.56 0.102 23. CR ( 1) C 2 /299. BD*( 1) C 3 - C 4 0.68 10.67 0.077 23. CR ( 1) C 2 /300. BD*( 1) C 3 - C 8 0.88 10.68 0.087 24. CR ( 1) C 3 / 60. RY*( 2) C 2 1.35 11.67 0.112 24. CR ( 1) C 3 /104. RY*( 2) C 4 1.18 11.10 0.102 24. CR ( 1) C 3 /192. RY*( 2) C 8 0.71 11.44 0.080 24. CR ( 1) C 3 /292. BD*( 1) C 1 - C 2 0.58 10.37 0.070 24. CR ( 1) C 3 /297. BD*( 1) C 2 - O 14 0.66 10.59 0.075 24. CR ( 1) C 3 /301. BD*( 1) C 4 - C 5 0.71 10.64 0.078 24. CR ( 1) C 3 /309. BD*( 1) C 7 - C 8 0.72 10.63 0.078 25. CR ( 1) C 4 / 82. RY*( 2) C 3 1.34 11.38 0.110 25. CR ( 1) C 4 /125. RY*( 1) C 5 0.77 11.43 0.084 25. CR ( 1) C 4 /126. RY*( 2) C 5 1.39 10.98 0.110 25. CR ( 1) C 4 /296. BD*( 1) C 2 - C 3 0.69 10.53 0.077 25. CR ( 1) C 4 /300. BD*( 1) C 3 - C 8 0.75 10.57 0.080 25. CR ( 1) C 4 /304. BD*( 1) C 5 - C 6 0.72 10.53 0.079 26. CR ( 1) C 5 /104. RY*( 2) C 4 1.64 11.10 0.120 26. CR ( 1) C 5 /148. RY*( 2) C 6 1.46 11.86 0.118 26. CR ( 1) C 5 /299. BD*( 1) C 3 - C 4 0.92 10.56 0.089 26. CR ( 1) C 5 /307. BD*( 1) C 6 - O 11 0.62 10.59 0.073 27. CR ( 1) C 6 /126. RY*( 2) C 5 0.97 11.05 0.093 27. CR ( 1) C 6 /170. RY*( 2) C 7 0.91 11.03 0.090 27. CR ( 1) C 6 /301. BD*( 1) C 4 - C 5 0.69 10.70 0.077 27. CR ( 1) C 6 /309. BD*( 1) C 7 - C 8 0.71 10.70 0.078 28. CR ( 1) C 7 /148. RY*( 2) C 6 1.47 11.86 0.118 28. CR ( 1) C 7 /192. RY*( 2) C 8 1.99 11.44 0.135 28. CR ( 1) C 7 /300. BD*( 1) C 3 - C 8 0.97 10.56 0.091 28. CR ( 1) C 7 /307. BD*( 1) C 6 - O 11 0.62 10.59 0.072 29. CR ( 1) C 8 / 81. RY*( 1) C 3 0.79 11.46 0.085 29. CR ( 1) C 8 / 82. RY*( 2) C 3 1.28 11.38 0.108 29. CR ( 1) C 8 /169. RY*( 1) C 7 0.66 11.42 0.077 29. CR ( 1) C 8 /170. RY*( 2) C 7 1.59 10.98 0.118 29. CR ( 1) C 8 /296. BD*( 1) C 2 - C 3 0.79 10.54 0.083 29. CR ( 1) C 8 /299. BD*( 1) C 3 - C 4 0.67 10.58 0.076 29. CR ( 1) C 8 /306. BD*( 1) C 6 - C 7 0.70 10.54 0.078 30. CR ( 1) O 11 /147. RY*( 1) C 6 5.33 19.93 0.292 30. CR ( 1) O 11 /304. BD*( 1) C 5 - C 6 0.75 19.31 0.109 30. CR ( 1) O 11 /306. BD*( 1) C 6 - C 7 0.75 19.31 0.109 31. CR ( 1) O 14 / 59. RY*( 1) C 2 6.12 19.81 0.312 31. CR ( 1) O 14 /292. BD*( 1) C 1 - C 2 0.52 19.20 0.090 31. CR ( 1) O 14 /296. BD*( 1) C 2 - C 3 0.67 19.35 0.103 32. LP ( 1) C 3 / 63. RY*( 5) C 2 0.54 1.35 0.032 32. LP ( 1) C 3 / 83. RY*( 3) C 3 1.44 0.68 0.037 32. LP ( 1) C 3 /105. RY*( 3) C 4 2.14 1.12 0.057 32. LP ( 1) C 3 /115. RY*( 13) C 4 0.65 1.05 0.030 32. LP ( 1) C 3 /193. RY*( 3) C 8 2.05 1.29 0.060 32. LP ( 1) C 3 /210. RY*( 20) C 8 0.87 0.76 0.030 32. LP ( 1) C 3 /298. BD*( 2) C 2 - O 14 110.37 0.11 0.116 32. LP ( 1) C 3 /302. BD*( 2) C 4 - C 5 64.14 0.15 0.104 32. LP ( 1) C 3 /310. BD*( 2) C 7 - C 8 71.95 0.14 0.106 33. LP ( 1) O 11 /147. RY*( 1) C 6 14.77 1.77 0.145 33. LP ( 1) O 11 /161. RY*( 15) C 6 1.06 3.82 0.057 33. LP ( 1) O 11 /304. BD*( 1) C 5 - C 6 2.32 1.16 0.047 33. LP ( 1) O 11 /306. BD*( 1) C 6 - C 7 2.31 1.16 0.047 34. LP ( 2) O 11 /148. RY*( 2) C 6 1.07 2.06 0.043 34. LP ( 2) O 11 /151. RY*( 5) C 6 1.14 2.57 0.049 34. LP ( 2) O 11 /154. RY*( 8) C 6 0.82 2.59 0.042 34. LP ( 2) O 11 /304. BD*( 1) C 5 - C 6 16.83 0.73 0.100 34. LP ( 2) O 11 /306. BD*( 1) C 6 - C 7 16.84 0.73 0.100 35. LP ( 1) O 14 / 59. RY*( 1) C 2 15.29 1.66 0.142 35. LP ( 1) O 14 /292. BD*( 1) C 1 - C 2 1.47 1.04 0.035 35. LP ( 1) O 14 /296. BD*( 1) C 2 - C 3 2.22 1.20 0.046 36. LP ( 2) O 14 / 60. RY*( 2) C 2 0.82 1.91 0.036 36. LP ( 2) O 14 / 61. RY*( 3) C 2 1.39 2.16 0.050 36. LP ( 2) O 14 /292. BD*( 1) C 1 - C 2 20.77 0.61 0.102 36. LP ( 2) O 14 /296. BD*( 1) C 2 - C 3 15.79 0.77 0.100 298. BD*( 2) C 2 - O 14 / 62. RY*( 4) C 2 1.27 1.93 0.114 298. BD*( 2) C 2 - O 14 /256. RY*( 2) O 14 1.44 0.70 0.074 298. BD*( 2) C 2 - O 14 /269. RY*( 15) O 14 0.55 1.27 0.062 298. BD*( 2) C 2 - O 14 /294. BD*( 1) C 1 - H 16 1.31 0.35 0.049 298. BD*( 2) C 2 - O 14 /295. BD*( 1) C 1 - H 17 1.31 0.35 0.049 302. BD*( 2) C 4 - C 5 /111. RY*( 9) C 4 0.53 1.81 0.080 302. BD*( 2) C 4 - C 5 /127. RY*( 3) C 5 1.86 0.43 0.073 308. BD*( 2) C 6 - O 11 /149. RY*( 3) C 6 1.33 1.97 0.098 308. BD*( 2) C 6 - O 11 /155. RY*( 9) C 6 2.07 1.21 0.096 308. BD*( 2) C 6 - O 11 /224. RY*( 2) O 11 2.69 0.54 0.073 308. BD*( 2) C 6 - O 11 /302. BD*( 2) C 4 - C 5 187.18 0.01 0.081 310. BD*( 2) C 7 - C 8 /171. RY*( 3) C 7 2.05 0.47 0.074 310. BD*( 2) C 7 - C 8 /195. RY*( 5) C 8 0.84 1.50 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H7O2) 1. BD ( 1) C 1 - C 2 1.98841 -0.48695 299(v),82(v),255(v),296(g) 2. BD ( 1) C 1 - H 15 1.99095 -0.38568 296(v),297(v) 3. BD ( 1) C 1 - H 16 1.97995 -0.39066 298(v),297(v) 4. BD ( 1) C 1 - H 17 1.97995 -0.39066 298(v),297(v) 5. BD ( 1) C 2 - C 3 1.97732 -0.52763 300(g),299(g),301(v),309(v) 103(v),297(g),191(v),255(v) 37(v),293(v),292(g),92(g) 6. BD ( 1) C 2 - O 14 1.99437 -0.89243 296(g),300(v),59(g),82(v) 292(g) 7. BD ( 2) C 2 - O 14 1.97737 -0.21858 32(v),294(v),295(v) 8. BD ( 1) C 3 - C 4 1.96881 -0.51757 300(g),301(g),312(v),305(v) 296(g),292(v),126(v),59(v) 303(g),191(v),125(v),194(v) 9. BD ( 1) C 3 - C 8 1.97138 -0.52730 299(g),309(g),311(v),297(v) 170(v),296(g),303(v),103(v) 312(g),169(v),60(v),61(v) 10. BD ( 1) C 4 - C 5 1.98052 -0.56284 299(g),296(v),307(v),81(v) 304(g),148(v),305(g),303(g) 151(v),82(v) 11. BD ( 2) C 4 - C 5 1.81197 -0.10786 32(v),308(v),83(v) 12. BD ( 1) C 4 - H 13 1.97715 -0.36066 304(v),300(v),125(v),81(v) 301(g),305(v),84(v),131(v) 245(r) 13. BD ( 1) C 5 - C 6 1.97765 -0.49818 303(v),301(g),311(v),104(v) 306(g),223(v),169(v),307(g) 103(v) 14. BD ( 1) C 5 - H 12 1.98060 -0.35753 299(v),306(v),103(v),301(g) 147(v),303(v) 15. BD ( 1) C 6 - C 7 1.97739 -0.49986 312(v),309(g),305(v),192(v) 304(g),125(v),223(v),191(v) 307(g) 16. BD ( 1) C 6 - O 11 1.99446 -0.82747 306(g),304(g),147(g),309(v) 301(v) 17. BD ( 2) C 6 - O 11 1.97379 -0.17587 310(v),302(v),308(g) 18. BD ( 1) C 7 - C 8 1.97999 -0.56499 300(g),296(v),307(v),306(g) 82(v),148(v),311(g),312(g) 81(v) 19. BD ( 2) C 7 - C 8 1.81810 -0.11238 32(v),308(v),83(v),310(g) 20. BD ( 1) C 7 - H 10 1.98061 -0.35995 300(v),304(v),309(g),191(v) 147(v),312(v),196(v) 21. BD ( 1) C 8 - H 9 1.97719 -0.37633 306(v),299(v),169(v),81(v) 309(g),311(v) 22. CR ( 1) C 1 1.99929 -9.90768 60(v),61(v),277(v) 23. CR ( 1) C 2 1.99919 -9.97967 81(v),300(v),299(v) 24. CR ( 1) C 3 1.99891 -9.87136 60(v),104(v),309(v),301(v) 192(v),297(v),292(v) 25. CR ( 1) C 4 1.99909 -9.87745 126(v),82(v),125(v),300(v) 304(v),296(v) 26. CR ( 1) C 5 1.99906 -9.86796 104(v),148(v),299(v),307(v) 306(v) 27. CR ( 1) C 6 1.99909 -9.94027 126(v),170(v),309(v),301(v) 28. CR ( 1) C 7 1.99907 -9.86917 192(v),148(v),300(v),307(v) 304(v) 29. CR ( 1) C 8 1.99910 -9.88562 170(v),82(v),296(v),81(v) 306(v),299(v),169(v) 30. CR ( 1) O 11 1.99979 -18.66225 147(v),306(v),304(v) 31. CR ( 1) O 14 1.99977 -18.69516 59(v),296(v),292(v) 32. LP ( 1) C 3 1.17271 0.04056 298(v),310(v),302(v),105(v) 193(v),83(g),210(v),115(v) 63(v) 33. LP ( 1) O 11 1.97857 -0.50965 147(v),304(v),306(v),161(v) 34. LP ( 2) O 11 1.90834 -0.07404 306(v),304(v),151(v),148(v) 154(v) 35. LP ( 1) O 14 1.97875 -0.54146 59(v),296(v),292(v) 36. LP ( 2) O 14 1.89938 -0.11417 292(v),296(v),61(v),60(v) 37. RY*( 1) C 1 0.00261 0.97150 38. RY*( 2) C 1 0.00161 0.77061 39. RY*( 3) C 1 0.00099 0.85386 40. RY*( 4) C 1 0.00080 1.09713 41. RY*( 5) C 1 0.00023 0.99687 42. RY*( 6) C 1 0.00017 1.68155 43. RY*( 7) C 1 0.00016 1.88683 44. RY*( 8) C 1 0.00006 2.56440 45. RY*( 9) C 1 0.00004 1.16735 46. RY*( 10) C 1 0.00004 0.91652 47. RY*( 11) C 1 0.00001 1.05215 48. RY*( 12) C 1 0.00000 3.06932 49. RY*( 13) C 1 0.00000 23.00429 50. RY*( 14) C 1 0.00000 3.63562 51. RY*( 15) C 1 0.00001 1.12214 52. RY*( 16) C 1 0.00000 2.47068 53. RY*( 17) C 1 0.00001 1.23734 54. RY*( 18) C 1 0.00000 3.21125 55. RY*( 19) C 1 0.00001 2.86695 56. RY*( 20) C 1 0.00000 3.64446 57. RY*( 21) C 1 0.00000 1.25240 58. RY*( 22) C 1 0.00000 3.46629 59. RY*( 1) C 2 0.01564 1.11528 60. RY*( 2) C 2 0.00436 1.79699 61. RY*( 3) C 2 0.00211 2.04905 62. RY*( 4) C 2 0.00189 2.08171 63. RY*( 5) C 2 0.00147 1.39395 64. RY*( 6) C 2 0.00079 1.74313 65. RY*( 7) C 2 0.00030 1.87764 66. RY*( 8) C 2 0.00031 2.19050 67. RY*( 9) C 2 0.00012 1.98015 68. RY*( 10) C 2 0.00013 4.77630 69. RY*( 11) C 2 0.00006 4.02067 70. RY*( 12) C 2 0.00003 3.99501 71. RY*( 13) C 2 0.00003 5.48972 72. RY*( 14) C 2 0.00001 2.96363 73. RY*( 15) C 2 0.00000 11.02691 74. RY*( 16) C 2 0.00000 3.00299 75. RY*( 17) C 2 0.00000 0.52556 76. RY*( 18) C 2 0.00000 3.16851 77. RY*( 19) C 2 0.00000 2.94289 78. RY*( 20) C 2 0.00000 3.29107 79. RY*( 21) C 2 0.00001 4.69274 80. RY*( 22) C 2 0.00001 2.75809 81. RY*( 1) C 3 0.00639 1.57691 82. RY*( 2) C 3 0.00465 1.49857 83. RY*( 3) C 3 0.00264 0.72261 84. RY*( 4) C 3 0.00111 1.53517 85. RY*( 5) C 3 0.00060 2.20967 86. RY*( 6) C 3 0.00048 2.54391 87. RY*( 7) C 3 0.00033 3.11576 88. RY*( 8) C 3 0.00031 1.70754 89. RY*( 9) C 3 0.00026 2.47010 90. RY*( 10) C 3 0.00014 2.44252 91. RY*( 11) C 3 0.00010 3.01277 92. RY*( 12) C 3 0.00007 2.38461 93. RY*( 13) C 3 0.00006 1.40612 94. RY*( 14) C 3 0.00006 3.47403 95. RY*( 15) C 3 0.00005 3.17978 96. RY*( 16) C 3 0.00003 2.74819 97. RY*( 17) C 3 0.00002 2.34706 98. RY*( 18) C 3 0.00001 2.39018 99. RY*( 19) C 3 0.00000 2.95112 100. RY*( 20) C 3 0.00000 19.49074 101. RY*( 21) C 3 0.00000 0.66220 102. RY*( 22) C 3 0.00000 3.54474 103. RY*( 1) C 4 0.00646 1.43234 104. RY*( 2) C 4 0.00330 1.22770 105. RY*( 3) C 4 0.00151 1.16430 106. RY*( 4) C 4 0.00090 1.58757 107. RY*( 5) C 4 0.00038 2.76460 108. RY*( 6) C 4 0.00037 1.52789 109. RY*( 7) C 4 0.00030 1.65408 110. RY*( 8) C 4 0.00026 1.90090 111. RY*( 9) C 4 0.00011 2.00068 112. RY*( 10) C 4 0.00012 3.88577 113. RY*( 11) C 4 0.00009 1.92944 114. RY*( 12) C 4 0.00006 2.54698 115. RY*( 13) C 4 0.00003 1.09458 116. RY*( 14) C 4 0.00004 5.23459 117. RY*( 15) C 4 0.00003 1.75339 118. RY*( 16) C 4 0.00000 2.65015 119. RY*( 17) C 4 0.00000 3.00562 120. RY*( 18) C 4 0.00000 2.03629 121. RY*( 19) C 4 0.00001 3.19642 122. RY*( 20) C 4 0.00001 16.48002 123. RY*( 21) C 4 0.00000 3.70308 124. RY*( 22) C 4 0.00000 3.57342 125. RY*( 1) C 5 0.00554 1.55265 126. RY*( 2) C 5 0.00311 1.10641 127. RY*( 3) C 5 0.00144 0.61748 128. RY*( 4) C 5 0.00125 1.29796 129. RY*( 5) C 5 0.00054 2.20353 130. RY*( 6) C 5 0.00034 1.33180 131. RY*( 7) C 5 0.00031 3.08807 132. RY*( 8) C 5 0.00021 2.32814 133. RY*( 9) C 5 0.00015 2.15622 134. RY*( 10) C 5 0.00004 3.67713 135. RY*( 11) C 5 0.00005 2.21983 136. RY*( 12) C 5 0.00002 2.73476 137. RY*( 13) C 5 0.00002 2.89856 138. RY*( 14) C 5 0.00001 2.71585 139. RY*( 15) C 5 0.00000 0.91850 140. RY*( 16) C 5 0.00000 2.67766 141. RY*( 17) C 5 0.00000 1.10180 142. RY*( 18) C 5 0.00001 2.49053 143. RY*( 19) C 5 0.00000 2.92515 144. RY*( 20) C 5 0.00000 3.63241 145. RY*( 21) C 5 0.00000 19.12033 146. RY*( 22) C 5 0.00000 3.61687 147. RY*( 1) C 6 0.01469 1.26323 148. RY*( 2) C 6 0.00463 1.98830 149. RY*( 3) C 6 0.00289 2.14844 150. RY*( 4) C 6 0.00167 1.56348 151. RY*( 5) C 6 0.00161 2.49291 152. RY*( 6) C 6 0.00077 2.32506 153. RY*( 7) C 6 0.00024 3.34982 154. RY*( 8) C 6 0.00016 2.51487 155. RY*( 9) C 6 0.00014 1.38440 156. RY*( 10) C 6 0.00013 3.87666 157. RY*( 11) C 6 0.00008 3.58322 158. RY*( 12) C 6 0.00002 1.58307 159. RY*( 13) C 6 0.00001 2.62735 160. RY*( 14) C 6 0.00001 19.07282 161. RY*( 15) C 6 0.00001 3.31254 162. RY*( 16) C 6 0.00001 0.69746 163. RY*( 17) C 6 0.00001 0.75675 164. RY*( 18) C 6 0.00000 2.14596 165. RY*( 19) C 6 0.00000 2.81123 166. RY*( 20) C 6 0.00000 1.44508 167. RY*( 21) C 6 0.00000 3.76694 168. RY*( 22) C 6 0.00000 0.58298 169. RY*( 1) C 7 0.00573 1.53169 170. RY*( 2) C 7 0.00337 1.09041 171. RY*( 3) C 7 0.00224 0.65066 172. RY*( 4) C 7 0.00135 1.28323 173. RY*( 5) C 7 0.00054 2.27877 174. RY*( 6) C 7 0.00038 1.29531 175. RY*( 7) C 7 0.00030 2.99893 176. RY*( 8) C 7 0.00019 2.49972 177. RY*( 9) C 7 0.00014 2.03661 178. RY*( 10) C 7 0.00005 2.27095 179. RY*( 11) C 7 0.00002 2.71187 180. RY*( 12) C 7 0.00003 3.02771 181. RY*( 13) C 7 0.00003 2.98666 182. RY*( 14) C 7 0.00000 3.64555 183. RY*( 15) C 7 0.00001 2.39169 184. RY*( 16) C 7 0.00000 2.24048 185. RY*( 17) C 7 0.00000 1.05575 186. RY*( 18) C 7 0.00000 2.51983 187. RY*( 19) C 7 0.00000 1.36367 188. RY*( 20) C 7 0.00000 2.87692 189. RY*( 21) C 7 0.00000 19.90943 190. RY*( 22) C 7 0.00000 3.63562 191. RY*( 1) C 8 0.00559 1.40580 192. RY*( 2) C 8 0.00204 1.57069 193. RY*( 3) C 8 0.00094 1.33387 194. RY*( 4) C 8 0.00074 2.07835 195. RY*( 5) C 8 0.00061 1.68354 196. RY*( 6) C 8 0.00037 1.65349 197. RY*( 7) C 8 0.00028 2.03686 198. RY*( 8) C 8 0.00019 1.88445 199. RY*( 9) C 8 0.00014 1.41535 200. RY*( 10) C 8 0.00012 3.67585 201. RY*( 11) C 8 0.00008 2.26605 202. RY*( 12) C 8 0.00007 2.64377 203. RY*( 13) C 8 0.00005 1.75841 204. RY*( 14) C 8 0.00003 4.84401 205. RY*( 15) C 8 0.00002 3.90125 206. RY*( 16) C 8 0.00002 1.92586 207. RY*( 17) C 8 0.00001 3.29108 208. RY*( 18) C 8 0.00000 16.45085 209. RY*( 19) C 8 0.00000 3.31039 210. RY*( 20) C 8 0.00001 0.79927 211. RY*( 21) C 8 0.00000 3.00705 212. RY*( 22) C 8 0.00000 3.45581 213. RY*( 1) H 9 0.00109 1.35867 214. RY*( 2) H 9 0.00022 2.05701 215. RY*( 3) H 9 0.00018 1.96442 216. RY*( 4) H 9 0.00005 2.76109 217. RY*( 5) H 9 0.00005 3.01022 218. RY*( 1) H 10 0.00344 0.50334 219. RY*( 2) H 10 0.00026 2.08586 220. RY*( 3) H 10 0.00020 2.51528 221. RY*( 4) H 10 0.00006 2.87538 222. RY*( 5) H 10 0.00005 2.90698 223. RY*( 1) O 11 0.00493 0.84119 224. RY*( 2) O 11 0.00169 0.71418 225. RY*( 3) O 11 0.00049 1.32742 226. RY*( 4) O 11 0.00013 1.80155 227. RY*( 5) O 11 0.00009 2.84534 228. RY*( 6) O 11 0.00008 2.94500 229. RY*( 7) O 11 0.00006 1.90881 230. RY*( 8) O 11 0.00004 1.86863 231. RY*( 9) O 11 0.00000 3.87664 232. RY*( 10) O 11 0.00001 1.44029 233. RY*( 11) O 11 0.00001 1.49355 234. RY*( 12) O 11 0.00000 4.96755 235. RY*( 13) O 11 0.00000 49.77414 236. RY*( 14) O 11 0.00000 6.70595 237. RY*( 15) O 11 0.00000 5.38181 238. RY*( 16) O 11 0.00000 6.84413 239. RY*( 17) O 11 0.00000 1.98557 240. RY*( 18) O 11 0.00000 7.06244 241. RY*( 19) O 11 0.00000 1.88870 242. RY*( 20) O 11 0.00000 7.08645 243. RY*( 21) O 11 0.00000 1.84166 244. RY*( 22) O 11 0.00000 7.05033 245. RY*( 1) H 12 0.00325 0.50799 246. RY*( 2) H 12 0.00026 2.08826 247. RY*( 3) H 12 0.00020 2.51847 248. RY*( 4) H 12 0.00005 2.81353 249. RY*( 5) H 12 0.00006 2.96581 250. RY*( 1) H 13 0.00135 1.45642 251. RY*( 2) H 13 0.00019 1.99696 252. RY*( 3) H 13 0.00019 2.07751 253. RY*( 4) H 13 0.00005 2.80021 254. RY*( 5) H 13 0.00005 2.87785 255. RY*( 1) O 14 0.00495 1.00337 256. RY*( 2) O 14 0.00212 0.85638 257. RY*( 3) O 14 0.00076 1.49446 258. RY*( 4) O 14 0.00026 1.14983 259. RY*( 5) O 14 0.00013 2.37592 260. RY*( 6) O 14 0.00008 2.19141 261. RY*( 7) O 14 0.00008 1.51671 262. RY*( 8) O 14 0.00004 2.30179 263. RY*( 9) O 14 0.00003 2.41453 264. RY*( 10) O 14 0.00002 1.98012 265. RY*( 11) O 14 0.00000 49.69477 266. RY*( 12) O 14 0.00000 5.14152 267. RY*( 13) O 14 0.00001 1.70853 268. RY*( 14) O 14 0.00000 6.64172 269. RY*( 15) O 14 0.00001 1.42278 270. RY*( 16) O 14 0.00000 6.70214 271. RY*( 17) O 14 0.00000 1.73187 272. RY*( 18) O 14 0.00000 6.88237 273. RY*( 19) O 14 0.00000 4.66110 274. RY*( 20) O 14 0.00000 6.65373 275. RY*( 21) O 14 0.00000 4.28822 276. RY*( 22) O 14 0.00000 6.89034 277. RY*( 1) H 15 0.00215 1.03221 278. RY*( 2) H 15 0.00013 2.22120 279. RY*( 3) H 15 0.00010 2.28850 280. RY*( 4) H 15 0.00010 2.01316 281. RY*( 5) H 15 0.00003 2.54750 282. RY*( 1) H 16 0.00122 0.84173 283. RY*( 2) H 16 0.00013 2.07439 284. RY*( 3) H 16 0.00012 2.18684 285. RY*( 4) H 16 0.00007 2.24733 286. RY*( 5) H 16 0.00003 2.81409 287. RY*( 1) H 17 0.00122 0.84173 288. RY*( 2) H 17 0.00013 2.07439 289. RY*( 3) H 17 0.00012 2.18684 290. RY*( 4) H 17 0.00007 2.24733 291. RY*( 5) H 17 0.00003 2.81409 292. BD*( 1) C 1 - C 2 0.05935 0.50006 293. BD*( 1) C 1 - H 15 0.00456 0.52204 294. BD*( 1) C 1 - H 16 0.00696 0.50446 295. BD*( 1) C 1 - H 17 0.00696 0.50446 296. BD*( 1) C 2 - C 3 0.05496 0.65588 297. BD*( 1) C 2 - O 14 0.01214 0.72232 298. BD*( 2) C 2 - O 14 0.29606 0.15265 32(v),256(g),294(v),295(v) 62(g),269(g) 299. BD*( 1) C 3 - C 4 0.02507 0.69438 300. BD*( 1) C 3 - C 8 0.02490 0.69542 301. BD*( 1) C 4 - C 5 0.01363 0.76456 302. BD*( 2) C 4 - C 5 0.23855 0.18950 308(v),32(v),310(r),127(g) 111(g) 303. BD*( 1) C 4 - H 13 0.01662 0.58823 304. BD*( 1) C 5 - C 6 0.05444 0.65146 305. BD*( 1) C 5 - H 12 0.01503 0.58457 306. BD*( 1) C 6 - C 7 0.05392 0.65255 307. BD*( 1) C 6 - O 11 0.01158 0.72243 308. BD*( 2) C 6 - O 11 0.42989 0.17486 310(v),302(v),224(g),155(g) 149(g) 309. BD*( 1) C 7 - C 8 0.01416 0.75732 310. BD*( 2) C 7 - C 8 0.27817 0.18191 308(v),32(v),302(r),171(g) 195(g) 311. BD*( 1) C 7 - H 10 0.01456 0.58075 312. BD*( 1) C 8 - H 9 0.01633 0.57082 ------------------------------- Total Lewis 70.18802 ( 97.4834%) Valence non-Lewis 1.64785 ( 2.2887%) Rydberg non-Lewis 0.16413 ( 0.2280%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C8H7O2(1-)\CESCHWARZ\31-J ul-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=C onnectivity\\C8H7O2(-1)\\-1,1\C\C,1,1.534142962\C,2,1.446132182,1,118. 7177615\C,3,1.419765968,2,120.1900669,1,180.,0\C,4,1.368703187,3,122.2 667066,2,180.,0\C,5,1.451168358,4,122.4214361,3,0.,0\C,6,1.449321244,5 ,114.2661781,4,0.,0\C,3,1.418267935,4,116.4209273,5,0.,0\H,8,1.0859511 75,3,119.3477435,4,180.,0\H,7,1.085734766,8,120.7854559,3,180.,0\O,6,1 .257058607,5,122.8800447,4,180.,0\H,5,1.085927472,6,116.7522338,7,180. ,0\H,4,1.085032535,5,120.4359099,6,180.,0\O,2,1.238950001,1,117.458414 2,3,180.,0\H,1,1.089548875,2,108.075927,3,180.,0\H,1,1.093670125,2,111 .528825,3,-60.00139309,0\H,1,1.093670125,2,111.528825,3,60.00139309,0\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-459.7222021\RMSD=4.555e-09\Di pole=-0.9658446,0.,-1.7389557\Quadrupole=-18.8434489,11.8374649,7.0059 84,0.,-12.048526,0.\PG=CS [SG(C8H5O2),X(H2)]\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 9 minutes 38.7 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 21:23:06 2019.