Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124515/Gau-30413.inp" -scrdir="/scratch/webmo-13362/124515/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30414. 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 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=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=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------ Acetophenone ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 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 3 A12 4 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 1.5106 B2 1.49984 B3 1.39421 B4 1.38443 B5 1.39106 B6 1.38776 B7 1.39273 B8 1.08288 B9 1.08263 B10 1.08311 B11 1.08281 B12 1.08268 B13 1.20792 B14 1.08661 B15 1.09177 B16 1.09177 A1 118.58609 A2 118.28013 A3 120.25467 A4 119.99951 A5 120.08138 A6 119.49826 A7 120.3345 A8 119.92122 A9 120.01066 A10 119.97412 A11 121.37931 A12 120.49885 A13 108.68221 A14 110.45414 A15 110.45414 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. D13 -59.51146 D14 59.51146 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 1.510600 3 6 0 1.317004 0.000000 2.228239 4 6 0 1.309559 0.000000 3.622432 5 6 0 2.501680 0.000000 4.326346 6 6 0 3.713115 0.000000 3.642626 7 6 0 3.728653 0.000000 2.254953 8 6 0 2.532837 0.000000 1.548948 9 1 0 2.554423 0.000000 0.466287 10 1 0 4.670724 0.000000 1.721492 11 1 0 4.645879 0.000000 4.193152 12 1 0 2.491583 0.000000 5.409111 13 1 0 0.354141 0.000000 4.131722 14 8 0 -1.036313 0.000000 2.131190 15 1 0 -1.029352 0.000000 -0.348060 16 1 0 0.519003 0.881496 -0.381527 17 1 0 0.519003 -0.881496 -0.381527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510600 0.000000 3 C 2.588349 1.499835 0.000000 4 C 3.851877 2.484910 1.394213 0.000000 5 C 4.997566 3.766540 2.409462 1.384430 0.000000 6 C 5.201534 4.281677 2.782416 2.403641 1.391060 7 C 4.357485 3.802225 2.411797 2.778852 2.407515 8 C 2.968922 2.533127 1.392726 2.407435 2.777572 9 H 2.596632 2.759649 2.153063 3.392777 3.860419 10 H 4.977871 4.675483 3.391789 3.861478 3.389693 11 H 6.258332 5.364726 3.865526 3.384783 2.148332 12 H 5.955373 4.626703 3.390809 2.142289 1.082813 13 H 4.146872 2.644938 2.133156 1.082682 2.156340 14 O 2.369792 1.207922 2.355317 2.779733 4.163664 15 H 1.086605 2.124660 3.484638 4.608179 5.858178 16 H 1.091770 2.150941 2.867878 4.175369 5.183832 17 H 1.091770 2.150941 2.867878 4.175369 5.183832 6 7 8 9 10 6 C 0.000000 7 C 1.387760 0.000000 8 C 2.403445 1.388676 0.000000 9 H 3.381080 2.139660 1.082876 0.000000 10 H 2.146572 1.082626 2.144839 2.460543 0.000000 11 H 1.083110 2.144276 3.384784 4.273607 2.471785 12 H 2.147699 3.388076 3.860384 4.943224 4.283363 13 H 3.394396 3.861295 3.378970 4.275120 4.943895 14 O 4.984125 4.766573 3.616328 3.957939 5.721724 15 H 6.198110 5.423494 4.035818 3.675132 6.064150 16 H 5.212792 4.246165 2.925627 2.374606 4.736720 17 H 5.212792 4.246165 2.925627 2.374606 4.736720 11 12 13 14 15 11 H 0.000000 12 H 2.473772 0.000000 13 H 4.292178 2.490057 0.000000 14 O 6.044749 4.815684 2.436286 0.000000 15 H 7.268484 6.748482 4.688550 2.479260 0.000000 16 H 6.223812 6.180583 4.601482 3.083795 1.782010 17 H 6.223812 6.180583 4.601482 3.083795 1.782010 16 17 16 H 0.000000 17 H 1.762992 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),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 1.724501 2.139462 0.000000 2 6 0 0.284898 1.681797 0.000000 3 6 0 0.000000 0.209269 0.000000 4 6 0 -1.330922 -0.206034 0.000000 5 6 0 -1.640576 -1.555390 0.000000 6 6 0 -0.621963 -2.502742 0.000000 7 6 0 0.705197 -2.097127 0.000000 8 6 0 1.015725 -0.743615 0.000000 9 1 0 2.054041 -0.436174 0.000000 10 1 0 1.499005 -2.833298 0.000000 11 1 0 -0.864015 -3.558459 0.000000 12 1 0 -2.675511 -1.873812 0.000000 13 1 0 -2.105738 0.550181 0.000000 14 8 0 -0.620495 2.481383 0.000000 15 1 0 1.744340 3.225886 0.000000 16 1 0 2.245338 1.760443 0.881496 17 1 0 2.245338 1.760443 -0.881496 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7205723 1.2257448 0.9272927 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8381772864 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= 291 RedAO= T EigKep= 3.32D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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') 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.841085210 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0038 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.61666 -10.63421 -10.55966 -10.55756 -10.55726 Alpha occ. eigenvalues -- -10.55468 -10.55284 -10.55172 -10.54226 -1.17396 Alpha occ. eigenvalues -- -0.97862 -0.88052 -0.85875 -0.83323 -0.72275 Alpha occ. eigenvalues -- -0.70103 -0.64115 -0.59878 -0.54812 -0.54271 Alpha occ. eigenvalues -- -0.52550 -0.52382 -0.50268 -0.49791 -0.46308 Alpha occ. eigenvalues -- -0.45701 -0.42990 -0.42925 -0.41382 -0.32963 Alpha occ. eigenvalues -- -0.32257 -0.31895 Alpha virt. eigenvalues -- -0.03014 0.00620 0.00824 0.01938 0.02837 Alpha virt. eigenvalues -- 0.04142 0.04657 0.04973 0.05911 0.06399 Alpha virt. eigenvalues -- 0.07092 0.07415 0.07575 0.08882 0.09604 Alpha virt. eigenvalues -- 0.10618 0.10657 0.11609 0.12309 0.14454 Alpha virt. eigenvalues -- 0.14725 0.15426 0.15735 0.16037 0.16634 Alpha virt. eigenvalues -- 0.16792 0.18328 0.19073 0.20112 0.20509 Alpha virt. eigenvalues -- 0.20924 0.21987 0.22300 0.22508 0.23297 Alpha virt. eigenvalues -- 0.23930 0.24047 0.24712 0.25331 0.25793 Alpha virt. eigenvalues -- 0.26332 0.26734 0.27780 0.28879 0.31049 Alpha virt. eigenvalues -- 0.31807 0.32176 0.34550 0.34999 0.35833 Alpha virt. eigenvalues -- 0.36290 0.38911 0.40002 0.43604 0.44456 Alpha virt. eigenvalues -- 0.47443 0.49771 0.49791 0.51764 0.53614 Alpha virt. eigenvalues -- 0.54155 0.55162 0.55186 0.55941 0.55966 Alpha virt. eigenvalues -- 0.57044 0.57924 0.58738 0.59731 0.62042 Alpha virt. eigenvalues -- 0.62801 0.63884 0.64457 0.66083 0.66950 Alpha virt. eigenvalues -- 0.67888 0.67987 0.69345 0.70594 0.71933 Alpha virt. eigenvalues -- 0.72508 0.73240 0.74411 0.76380 0.76639 Alpha virt. eigenvalues -- 0.78692 0.78953 0.80176 0.81784 0.83198 Alpha virt. eigenvalues -- 0.83389 0.83990 0.85859 0.87222 0.87556 Alpha virt. eigenvalues -- 0.88022 0.88317 0.88993 0.90460 0.93991 Alpha virt. eigenvalues -- 0.99902 1.02119 1.03776 1.04175 1.07078 Alpha virt. eigenvalues -- 1.09040 1.11123 1.14446 1.15738 1.17483 Alpha virt. eigenvalues -- 1.18037 1.18993 1.20877 1.20983 1.23868 Alpha virt. eigenvalues -- 1.24321 1.27729 1.29189 1.32452 1.34035 Alpha virt. eigenvalues -- 1.34546 1.35401 1.36516 1.37383 1.37415 Alpha virt. eigenvalues -- 1.38146 1.40264 1.44632 1.49320 1.51232 Alpha virt. eigenvalues -- 1.52288 1.54551 1.58038 1.60418 1.60760 Alpha virt. eigenvalues -- 1.63830 1.67204 1.68091 1.71173 1.73394 Alpha virt. eigenvalues -- 1.75329 1.77721 1.81248 1.83504 1.84969 Alpha virt. eigenvalues -- 1.87411 1.96517 1.97045 2.00733 2.01488 Alpha virt. eigenvalues -- 2.06165 2.08532 2.19146 2.21664 2.26574 Alpha virt. eigenvalues -- 2.26676 2.28176 2.35689 2.38092 2.38558 Alpha virt. eigenvalues -- 2.39385 2.43325 2.51014 2.58841 2.62844 Alpha virt. eigenvalues -- 2.66198 2.66329 2.67777 2.68482 2.71027 Alpha virt. eigenvalues -- 2.74563 2.76630 2.77657 2.78334 2.79405 Alpha virt. eigenvalues -- 2.86289 2.87129 2.89478 2.89740 2.93087 Alpha virt. eigenvalues -- 2.98550 2.98812 3.02176 3.07817 3.08257 Alpha virt. eigenvalues -- 3.12344 3.13324 3.15930 3.17766 3.20345 Alpha virt. eigenvalues -- 3.22064 3.23828 3.27996 3.28906 3.29394 Alpha virt. eigenvalues -- 3.31272 3.32043 3.35469 3.37312 3.37938 Alpha virt. eigenvalues -- 3.38506 3.42319 3.45529 3.48239 3.48369 Alpha virt. eigenvalues -- 3.48757 3.51672 3.55420 3.57092 3.57895 Alpha virt. eigenvalues -- 3.58295 3.59958 3.61884 3.62843 3.63846 Alpha virt. eigenvalues -- 3.67480 3.68857 3.69824 3.74120 3.76623 Alpha virt. eigenvalues -- 3.77281 3.77932 3.83745 3.88880 3.90088 Alpha virt. eigenvalues -- 3.93117 3.93720 3.94653 3.97654 4.04584 Alpha virt. eigenvalues -- 4.07145 4.12341 4.16281 4.21055 4.32117 Alpha virt. eigenvalues -- 4.41235 4.52709 4.58752 4.66648 4.82603 Alpha virt. eigenvalues -- 4.93323 5.19466 5.29888 5.52151 6.15722 Alpha virt. eigenvalues -- 6.83032 6.88469 7.05211 7.23645 7.28795 Alpha virt. eigenvalues -- 23.75112 24.02418 24.07309 24.09277 24.16455 Alpha virt. eigenvalues -- 24.20005 24.24268 24.27073 50.16457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.61666 -10.63421 -10.55966 -10.55756 -10.55726 1 1 C 1S -0.00001 0.00127 -0.00027 -0.00030 -0.00002 2 2S 0.00005 0.00096 -0.00013 -0.00021 -0.00002 3 2PX -0.00005 -0.00029 -0.00013 0.00002 -0.00001 4 2PY 0.00005 -0.00007 -0.00008 -0.00018 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00031 0.00068 -0.00100 -0.00044 -0.00005 7 3PX 0.00038 -0.00009 0.00130 0.00014 0.00009 8 3PY -0.00011 -0.00015 0.00057 0.00100 0.00012 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00249 0.00505 -0.00011 0.00030 0.00020 11 4PX -0.00061 -0.00064 -0.00010 -0.00097 -0.00031 12 4PY -0.00214 -0.00191 -0.00010 0.00269 0.00051 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00417 0.03490 -0.01236 0.01293 0.00338 15 5PX 0.00089 -0.00617 0.00298 -0.00256 -0.00096 16 5PY 0.00014 -0.00271 -0.00011 -0.00139 0.00026 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00001 -0.00009 0.00010 0.00009 0.00003 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 0.00011 -0.00006 -0.00005 -0.00001 22 6D-2 -0.00007 0.00002 -0.00004 0.00002 0.00001 23 7D 0 0.00011 0.00072 -0.00016 -0.00096 -0.00013 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 -0.00040 -0.00033 -0.00062 -0.00006 0.00005 27 7D-2 0.00067 -0.00003 -0.00017 -0.00092 -0.00020 28 2 C 1S 0.00001 0.56415 -0.00030 -0.00163 -0.00011 29 2S -0.00006 0.46357 -0.00021 -0.00146 -0.00009 30 2PX -0.00014 0.00015 0.00012 -0.00007 0.00000 31 2PY 0.00014 0.00004 -0.00014 -0.00030 -0.00003 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00069 0.01619 -0.00056 0.00107 0.00001 34 3PX -0.00047 -0.00347 -0.00081 -0.00009 -0.00007 35 3PY 0.00027 0.00097 0.00047 -0.00064 -0.00006 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00869 -0.00235 0.00781 0.00259 0.00357 38 4PX -0.00963 -0.00806 -0.00289 0.00136 -0.00039 39 4PY 0.00489 0.00508 -0.00293 -0.00444 -0.00300 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00588 -0.04310 0.01954 -0.02928 0.02021 42 5PX 0.00208 -0.02440 0.00539 -0.00606 -0.00348 43 5PY 0.00014 -0.00069 0.00245 0.00410 -0.00579 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00010 -0.00058 0.00007 -0.00007 0.00001 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00001 0.00001 -0.00006 -0.00027 0.00000 49 6D-2 -0.00008 -0.00066 -0.00014 0.00013 0.00000 50 7D 0 -0.00069 -0.00093 -0.00063 0.00017 -0.00008 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 0.00008 -0.00126 0.00276 0.00172 0.00011 54 7D-2 0.00099 -0.00177 0.00253 -0.00124 -0.00008 55 3 C 1S 0.00000 0.00163 0.10864 0.55064 0.03913 56 2S 0.00003 0.00122 0.08928 0.45255 0.03229 57 2PX 0.00001 0.00009 0.00057 -0.00004 -0.00004 58 2PY 0.00006 0.00049 -0.00042 0.00034 -0.00007 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00016 0.00178 0.00461 0.01644 -0.00009 61 3PX 0.00001 -0.00013 -0.00171 0.00018 0.00024 62 3PY -0.00047 -0.00114 0.00115 -0.00142 0.00086 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00113 -0.00428 -0.00364 -0.01018 -0.00647 65 4PX 0.01009 0.00880 0.00243 -0.00148 -0.00046 66 4PY -0.00300 0.00496 -0.00798 -0.00067 -0.00330 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00907 0.02725 0.02319 0.05824 0.01814 69 5PX 0.00502 0.07310 0.00628 0.00437 -0.00327 70 5PY -0.00074 -0.00346 -0.01807 -0.00466 -0.01997 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00002 -0.00015 -0.00021 -0.00070 -0.00001 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00001 -0.00034 -0.00001 -0.00004 -0.00008 76 6D-2 -0.00007 0.00017 -0.00017 0.00004 0.00005 77 7D 0 0.00002 0.00102 0.00173 0.00094 0.00031 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 0.00081 0.00547 0.00067 0.00239 0.00041 81 7D-2 0.00073 -0.00303 0.00590 -0.00243 -0.00030 82 4 C 1S -0.00001 -0.00004 0.00502 0.03907 0.00603 83 2S 0.00002 0.00003 0.00420 0.03209 0.00502 84 2PX 0.00000 0.00001 0.00029 0.00054 0.00005 85 2PY -0.00001 0.00015 -0.00003 0.00029 -0.00019 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00035 -0.00127 -0.00102 0.00183 -0.00049 88 3PX -0.00017 -0.00052 -0.00197 -0.00126 -0.00036 89 3PY -0.00002 -0.00082 0.00028 -0.00110 0.00132 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00547 0.00916 0.00448 0.00098 -0.00251 92 4PX 0.00290 0.00580 -0.00255 -0.00057 0.00013 93 4PY 0.00221 -0.00140 0.00105 -0.00346 0.00354 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.01495 0.08499 -0.02581 -0.01697 -0.01435 96 5PX 0.00363 0.02136 0.00195 -0.00388 -0.00637 97 5PY 0.00123 0.00600 0.01344 -0.00131 -0.00125 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00001 0.00010 0.00011 -0.00003 0.00010 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 -0.00005 -0.00001 -0.00004 -0.00001 0.00003 103 6D-2 -0.00003 0.00000 -0.00013 0.00005 -0.00009 104 7D 0 -0.00002 -0.00094 -0.00083 0.00040 -0.00051 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 0.00001 0.00051 -0.00294 -0.00227 0.00162 108 7D-2 0.00035 -0.00357 0.00096 -0.00369 0.00019 109 5 C 1S 0.00000 -0.00001 -0.00055 -0.00030 0.04893 110 2S 0.00000 0.00002 -0.00031 -0.00022 0.04024 111 2PX -0.00001 0.00011 0.00009 0.00009 0.00046 112 2PY 0.00003 0.00006 0.00008 0.00020 -0.00050 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00003 0.00006 -0.00164 -0.00034 0.00192 115 3PX 0.00004 -0.00057 -0.00095 -0.00069 -0.00128 116 3PY -0.00017 -0.00031 -0.00087 -0.00123 0.00152 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00067 0.00111 -0.00421 0.00087 0.00304 119 4PX -0.00047 -0.00027 -0.00070 -0.00090 0.00122 120 4PY 0.00080 -0.00018 -0.00076 -0.00272 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2PY 0.23951 86 2PZ 0.15822 87 3S 0.76789 88 3PX 0.53078 89 3PY 0.53670 90 3PZ 0.40867 91 4S 0.41793 92 4PX 0.23310 93 4PY 0.18281 94 4PZ 0.33585 95 5S -0.35297 96 5PX -0.03937 97 5PY -0.02904 98 5PZ 0.03016 99 6D 0 0.00154 100 6D+1 0.00123 101 6D-1 0.00138 102 6D+2 0.00542 103 6D-2 0.00514 104 7D 0 0.00438 105 7D+1 0.01565 106 7D-1 0.01717 107 7D+2 0.01195 108 7D-2 0.02448 109 5 C 1S 1.10523 110 2S 0.88548 111 2PX 0.23180 112 2PY 0.23927 113 2PZ 0.16437 114 3S 0.76160 115 3PX 0.52081 116 3PY 0.53509 117 3PZ 0.42367 118 4S 0.43727 119 4PX 0.22883 120 4PY 0.15495 121 4PZ 0.35166 122 5S 0.11880 123 5PX 0.03195 124 5PY -0.00981 125 5PZ 0.01492 126 6D 0 0.00158 127 6D+1 0.00083 128 6D-1 0.00165 129 6D+2 0.00531 130 6D-2 0.00552 131 7D 0 0.00442 132 7D+1 0.00692 133 7D-1 0.02235 134 7D+2 0.01728 135 7D-2 0.01337 136 6 C 1S 1.10524 137 2S 0.88548 138 2PX 0.24002 139 2PY 0.23235 140 2PZ 0.16058 141 3S 0.76546 142 3PX 0.53776 143 3PY 0.52142 144 3PZ 0.41530 145 4S 0.42481 146 4PX 0.14761 147 4PY 0.22866 148 4PZ 0.34348 149 5S -0.03183 150 5PX 0.00562 151 5PY 0.01749 152 5PZ 0.02128 153 6D 0 0.00156 154 6D+1 0.00182 155 6D-1 0.00079 156 6D+2 0.00534 157 6D-2 0.00539 158 7D 0 0.00407 159 7D+1 0.02547 160 7D-1 0.00620 161 7D+2 0.01885 162 7D-2 0.01153 163 7 C 1S 1.10523 164 2S 0.88548 165 2PX 0.23530 166 2PY 0.23491 167 2PZ 0.16559 168 3S 0.76122 169 3PX 0.52734 170 3PY 0.52623 171 3PZ 0.42645 172 4S 0.43661 173 4PX 0.19429 174 4PY 0.19445 175 4PZ 0.35225 176 5S 0.14272 177 5PX -0.00005 178 5PY 0.08177 179 5PZ 0.01092 180 6D 0 0.00159 181 6D+1 0.00122 182 6D-1 0.00131 183 6D+2 0.00551 184 6D-2 0.00524 185 7D 0 0.00457 186 7D+1 0.01470 187 7D-1 0.01555 188 7D+2 0.00976 189 7D-2 0.01967 190 8 C 1S 1.10526 191 2S 0.88532 192 2PX 0.23177 193 2PY 0.23968 194 2PZ 0.16254 195 3S 0.76413 196 3PX 0.51963 197 3PY 0.54039 198 3PZ 0.41637 199 4S 0.41452 200 4PX 0.25174 201 4PY 0.15758 202 4PZ 0.35760 203 5S 0.21642 204 5PX 0.10204 205 5PY 0.19280 206 5PZ 0.04654 207 6D 0 0.00156 208 6D+1 0.00079 209 6D-1 0.00183 210 6D+2 0.00519 211 6D-2 0.00538 212 7D 0 0.00412 213 7D+1 0.00686 214 7D-1 0.02739 215 7D+2 0.02287 216 7D-2 0.01461 217 9 H 1S 0.27975 218 2S 0.49623 219 3S 0.06220 220 4PX 0.01534 221 4PY 0.00376 222 4PZ 0.00507 223 10 H 1S 0.27963 224 2S 0.50203 225 3S 0.06722 226 4PX 0.00993 227 4PY 0.00889 228 4PZ 0.00530 229 11 H 1S 0.27954 230 2S 0.50117 231 3S 0.06613 232 4PX 0.00319 233 4PY 0.01574 234 4PZ 0.00504 235 12 H 1S 0.27952 236 2S 0.50148 237 3S 0.06551 238 4PX 0.01525 239 4PY 0.00362 240 4PZ 0.00521 241 13 H 1S 0.27667 242 2S 0.48212 243 3S 0.05032 244 4PX 0.00935 245 4PY 0.01082 246 4PZ 0.00467 247 14 O 1S 1.08664 248 2S 0.90784 249 2PX 0.34450 250 2PY 0.35237 251 2PZ 0.25404 252 3S 1.00512 253 3PX 0.71762 254 3PY 0.73347 255 3PZ 0.56062 256 4S 0.94288 257 4PX 0.45163 258 4PY 0.49486 259 4PZ 0.48157 260 5S 0.04696 261 5PX 0.00082 262 5PY 0.00157 263 5PZ 0.00346 264 6D 0 0.00052 265 6D+1 0.00049 266 6D-1 0.00039 267 6D+2 0.00064 268 6D-2 0.00169 269 7D 0 0.00170 270 7D+1 0.00759 271 7D-1 0.00607 272 7D+2 0.00729 273 7D-2 0.00589 274 15 H 1S 0.27671 275 2S 0.46052 276 3S 0.05400 277 4PX 0.00357 278 4PY 0.01439 279 4PZ 0.00420 280 16 H 1S 0.27434 281 2S 0.46569 282 3S 0.06306 283 4PX 0.00657 284 4PY 0.00506 285 4PZ 0.01017 286 17 H 1S 0.27434 287 2S 0.46569 288 3S 0.06306 289 4PX 0.00657 290 4PY 0.00506 291 4PZ 0.01017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.897891 -0.398409 0.169791 -0.215198 -0.026192 -0.010366 2 C -0.398409 6.162978 -0.916812 -0.043590 0.043072 0.013504 3 C 0.169791 -0.916812 6.698874 0.169940 -0.135298 -0.344528 4 C -0.215198 -0.043590 0.169940 6.416843 0.170878 0.001053 5 C -0.026192 0.043072 -0.135298 0.170878 5.514492 0.462111 6 C -0.010366 0.013504 -0.344528 0.001053 0.462111 4.996688 7 C -0.039077 0.137799 0.000097 -0.180262 0.181273 0.347313 8 C 0.045308 0.594334 -0.408068 -1.075609 -0.306195 0.309609 9 H -0.003476 0.008806 0.011855 0.014004 0.001536 -0.002042 10 H 0.001082 0.000931 0.019691 0.000477 0.004036 -0.024476 11 H 0.000062 0.001703 0.003874 0.010135 -0.032807 0.384585 12 H 0.000146 0.003728 0.014769 -0.035063 0.387931 -0.030879 13 H 0.001868 -0.005294 -0.010683 0.403366 -0.045305 0.009725 14 O -0.006935 0.258859 -0.033900 0.068243 0.052638 -0.009269 15 H 0.425008 -0.040757 -0.015329 -0.007172 0.001091 -0.000374 16 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 17 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 7 8 9 10 11 12 1 C -0.039077 0.045308 -0.003476 0.001082 0.000062 0.000146 2 C 0.137799 0.594334 0.008806 0.000931 0.001703 0.003728 3 C 0.000097 -0.408068 0.011855 0.019691 0.003874 0.014769 4 C -0.180262 -1.075609 0.014004 0.000477 0.010135 -0.035063 5 C 0.181273 -0.306195 0.001536 0.004036 -0.032807 0.387931 6 C 0.347313 0.309609 -0.002042 -0.024476 0.384585 -0.030879 7 C 5.800157 -0.210511 -0.012694 0.352425 -0.030383 0.013014 8 C -0.210511 7.666746 0.312876 -0.009011 0.006492 -0.009387 9 H -0.012694 0.312876 0.538784 -0.004494 -0.000311 0.000085 10 H 0.352425 -0.009011 -0.004494 0.537213 -0.004704 -0.000260 11 H -0.030383 0.006492 -0.000311 -0.004704 0.537126 -0.004729 12 H 0.013014 -0.009387 0.000085 -0.000260 -0.004729 0.535196 13 H -0.003411 -0.003783 -0.000282 0.000063 -0.000235 -0.004160 14 O -0.001822 -0.171803 0.000572 0.000016 0.000004 0.000194 15 H 0.006405 0.012982 0.000323 -0.000001 0.000000 0.000000 16 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 17 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 13 14 15 16 17 1 C 0.001868 -0.006935 0.425008 0.386994 0.386994 2 C -0.005294 0.258859 -0.040757 -0.014684 -0.014684 3 C -0.010683 -0.033900 -0.015329 0.004891 0.004891 4 C 0.403366 0.068243 -0.007172 0.018591 0.018591 5 C -0.045305 0.052638 0.001091 0.000931 0.000931 6 C 0.009725 -0.009269 -0.000374 -0.000451 -0.000451 7 C -0.003411 -0.001822 0.006405 -0.000246 -0.000246 8 C -0.003783 -0.171803 0.012982 -0.029522 -0.029522 9 H -0.000282 0.000572 0.000323 -0.001592 -0.001592 10 H 0.000063 0.000016 -0.000001 0.000006 0.000006 11 H -0.000235 0.000004 0.000000 0.000000 0.000000 12 H -0.004160 0.000194 0.000000 0.000000 0.000000 13 H 0.486834 0.005212 -0.000002 0.000015 0.000015 14 O 0.005212 8.251030 0.001334 0.001929 0.001929 15 H -0.000002 0.001334 0.466269 -0.018196 -0.018196 16 H 0.000015 0.001929 -0.018196 0.510828 -0.034596 17 H 0.000015 0.001929 -0.018196 -0.034596 0.510828 Mulliken charges: 1 1 C -0.615491 2 C 0.208517 3 C 0.765946 4 C 0.264773 5 C -0.275123 6 C -0.101754 7 C -0.359833 8 C -0.694934 9 H 0.137641 10 H 0.127002 11 H 0.129188 12 H 0.129419 13 H 0.166058 14 O -0.418230 15 H 0.186617 16 H 0.175101 17 H 0.175101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078671 2 C 0.208517 3 C 0.765946 4 C 0.430831 5 C -0.145705 6 C 0.027435 7 C -0.232831 8 C -0.557293 14 O -0.418230 Electronic spatial extent (au): = 1226.0346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8820 Y= -2.4671 Z= 0.0000 Tot= 3.1030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1346 YY= -54.6138 ZZ= -56.0123 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4523 YY= -2.0269 ZZ= -3.4254 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6855 YYY= -26.4467 ZZZ= 0.0000 XYY= 11.0888 XXY= -1.2876 XXZ= 0.0000 XZZ= 2.0287 YZZ= 9.7042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.0586 YYYY= -1078.0120 ZZZZ= -69.5141 XXXY= -97.3926 XXXZ= 0.0000 YYYX= -63.6078 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -249.0352 XXZZ= -98.4481 YYZZ= -205.8617 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.5885 N-N= 4.028381772864D+02 E-N=-1.701303540978D+03 KE= 3.833963408702D+02 Symmetry A' KE= 3.714938464526D+02 Symmetry A" KE= 1.190249441760D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.616665 29.225541 2 O -10.634215 16.007403 3 O -10.559655 16.002667 4 O -10.557562 16.005536 5 O -10.557260 16.003884 6 O -10.554682 16.007119 7 O -10.552835 16.002939 8 O -10.551724 16.008396 9 O -10.542258 16.006279 10 O -1.173956 2.638944 11 O -0.978623 1.474422 12 O -0.880518 1.564216 13 O -0.858748 1.577015 14 O -0.833233 1.474362 15 O -0.722755 1.546947 16 O -0.701032 1.457643 17 O -0.641148 1.385508 18 O -0.598778 1.433249 19 O -0.548125 1.441354 20 O -0.542711 1.690673 21 O -0.525501 1.245710 22 O -0.523823 1.109042 23 O -0.502684 1.232242 24 O -0.497912 1.855930 25 O -0.463082 1.219340 26 O -0.457006 1.005116 27 O -0.429904 1.516488 28 O -0.429246 1.553568 29 O -0.413816 1.453404 30 O -0.329629 2.232630 31 O -0.322569 1.126882 32 O -0.318948 1.193718 33 V -0.030140 1.408903 34 V 0.006205 0.213564 35 V 0.008244 1.139033 36 V 0.019375 0.204142 37 V 0.028369 0.190330 38 V 0.041423 0.194801 39 V 0.046572 0.194304 40 V 0.049729 0.220557 41 V 0.059114 0.217420 42 V 0.063990 0.972405 43 V 0.070925 0.205744 44 V 0.074151 0.204482 45 V 0.075754 0.579440 46 V 0.088824 0.240038 47 V 0.096039 0.266221 48 V 0.106178 0.305174 49 V 0.106572 0.255761 50 V 0.116087 0.229884 51 V 0.123087 0.369035 52 V 0.144544 0.282890 53 V 0.147248 0.516492 54 V 0.154256 0.423325 55 V 0.157353 0.331147 56 V 0.160370 0.411088 57 V 0.166341 0.397590 58 V 0.167921 0.304113 59 V 0.183277 0.716191 60 V 0.190734 0.435348 61 V 0.201121 0.484305 62 V 0.205087 1.100287 63 V 0.209239 0.542131 64 V 0.219868 0.658401 65 V 0.222995 0.606415 66 V 0.225076 0.574342 67 V 0.232967 0.633883 68 V 0.239295 1.163101 69 V 0.240467 0.673169 70 V 0.247122 0.592257 71 V 0.253309 0.578701 72 V 0.257935 0.797617 73 V 0.263320 0.784830 74 V 0.267340 0.797472 75 V 0.277802 0.741706 76 V 0.288787 0.750224 77 V 0.310493 1.370638 78 V 0.318073 0.712800 79 V 0.321762 1.177224 80 V 0.345498 1.227773 81 V 0.349994 1.396958 82 V 0.358333 0.940850 83 V 0.362896 1.245949 84 V 0.389110 1.246063 85 V 0.400018 1.072097 86 V 0.436036 1.049689 87 V 0.444561 0.942942 88 V 0.474427 1.505585 89 V 0.497712 1.494551 90 V 0.497911 1.072394 91 V 0.517639 1.509818 92 V 0.536139 1.498112 93 V 0.541545 1.501451 94 V 0.551625 1.531273 95 V 0.551859 1.321198 96 V 0.559406 1.315149 97 V 0.559656 1.526886 98 V 0.570440 1.699951 99 V 0.579236 1.378710 100 V 0.587381 1.588888 101 V 0.597305 1.383020 102 V 0.620418 1.447028 103 V 0.628008 1.428727 104 V 0.638840 1.560955 105 V 0.644567 1.643210 106 V 0.660826 1.392117 107 V 0.669499 1.854218 108 V 0.678880 1.850281 109 V 0.679867 1.519098 110 V 0.693454 1.846312 111 V 0.705945 1.873029 112 V 0.719334 1.570424 113 V 0.725080 1.534075 114 V 0.732400 1.812957 115 V 0.744106 1.678262 116 V 0.763801 2.130144 117 V 0.766386 1.377535 118 V 0.786921 1.431850 119 V 0.789527 1.857707 120 V 0.801759 1.403313 121 V 0.817835 1.943356 122 V 0.831975 2.162290 123 V 0.833891 2.268352 124 V 0.839903 1.716234 125 V 0.858588 2.034925 126 V 0.872215 2.069799 127 V 0.875564 1.540296 128 V 0.880216 1.884307 129 V 0.883166 1.747352 130 V 0.889931 1.998065 131 V 0.904601 1.580627 132 V 0.939914 2.054987 133 V 0.999025 1.673323 134 V 1.021188 2.100945 135 V 1.037764 1.907349 136 V 1.041753 1.608126 137 V 1.070779 1.688444 138 V 1.090403 1.599155 139 V 1.111233 1.870214 140 V 1.144465 2.025106 141 V 1.157384 1.915045 142 V 1.174828 1.927167 143 V 1.180368 1.757390 144 V 1.189926 2.113613 145 V 1.208770 2.077469 146 V 1.209826 2.129852 147 V 1.238683 2.194070 148 V 1.243212 1.949295 149 V 1.277292 2.383717 150 V 1.291889 2.009624 151 V 1.324521 2.541050 152 V 1.340350 2.465189 153 V 1.345464 2.158660 154 V 1.354009 2.600334 155 V 1.365158 2.562459 156 V 1.373834 2.313573 157 V 1.374150 2.185174 158 V 1.381458 2.453074 159 V 1.402643 2.598465 160 V 1.446316 2.580786 161 V 1.493201 2.097644 162 V 1.512325 2.472439 163 V 1.522881 2.463615 164 V 1.545505 2.904091 165 V 1.580379 2.801514 166 V 1.604175 2.856849 167 V 1.607598 2.641500 168 V 1.638297 2.178272 169 V 1.672035 2.764623 170 V 1.680907 2.357057 171 V 1.711730 2.407181 172 V 1.733941 3.026301 173 V 1.753286 2.926514 174 V 1.777213 3.102321 175 V 1.812476 2.599427 176 V 1.835043 3.572386 177 V 1.849693 2.667661 178 V 1.874106 2.859769 179 V 1.965168 2.775254 180 V 1.970446 3.455573 181 V 2.007329 2.929422 182 V 2.014875 2.777909 183 V 2.061652 3.076516 184 V 2.085316 3.116197 185 V 2.191462 3.195201 186 V 2.216636 3.782374 187 V 2.265743 3.577104 188 V 2.266762 4.200521 189 V 2.281760 3.771946 190 V 2.356890 3.627934 191 V 2.380924 4.217159 192 V 2.385579 4.097865 193 V 2.393853 3.184506 194 V 2.433247 3.897716 195 V 2.510143 3.685042 196 V 2.588407 3.968675 197 V 2.628445 3.932928 198 V 2.661977 3.991816 199 V 2.663295 4.412970 200 V 2.677773 3.671631 201 V 2.684821 4.230109 202 V 2.710272 6.073352 203 V 2.745634 4.227964 204 V 2.766301 4.050512 205 V 2.776572 4.061220 206 V 2.783337 4.065203 207 V 2.794053 4.212487 208 V 2.862893 5.986112 209 V 2.871288 4.780693 210 V 2.894783 6.310250 211 V 2.897400 6.323628 212 V 2.930868 6.222285 213 V 2.985500 5.984058 214 V 2.988123 4.833818 215 V 3.021761 5.059364 216 V 3.078173 4.990532 217 V 3.082572 5.480970 218 V 3.123445 4.990660 219 V 3.133241 5.144887 220 V 3.159305 5.557793 221 V 3.177663 6.338144 222 V 3.203449 5.423950 223 V 3.220638 5.144665 224 V 3.238281 5.790427 225 V 3.279962 5.230294 226 V 3.289064 4.989576 227 V 3.293936 4.989723 228 V 3.312724 5.837556 229 V 3.320430 5.048239 230 V 3.354691 5.912196 231 V 3.373117 5.068323 232 V 3.379376 5.680869 233 V 3.385063 5.153151 234 V 3.423189 6.121412 235 V 3.455294 5.547538 236 V 3.482387 5.217906 237 V 3.483693 6.454106 238 V 3.487567 6.507724 239 V 3.516719 6.579555 240 V 3.554202 5.310790 241 V 3.570917 5.821258 242 V 3.578947 5.327331 243 V 3.582954 6.088329 244 V 3.599583 5.330165 245 V 3.618843 5.370239 246 V 3.628426 6.379756 247 V 3.638460 5.379418 248 V 3.674798 6.095498 249 V 3.688571 5.387298 250 V 3.698240 6.444372 251 V 3.741197 6.081338 252 V 3.766231 5.555621 253 V 3.772810 6.253955 254 V 3.779325 6.272096 255 V 3.837449 6.177866 256 V 3.888805 6.029955 257 V 3.900884 6.189544 258 V 3.931171 6.225165 259 V 3.937195 6.391698 260 V 3.946527 6.078042 261 V 3.976542 6.055393 262 V 4.045839 6.239665 263 V 4.071453 6.065814 264 V 4.123413 6.614875 265 V 4.162810 6.529594 266 V 4.210551 6.289179 267 V 4.321173 6.669732 268 V 4.412352 7.222133 269 V 4.527090 6.922653 270 V 4.587523 7.149585 271 V 4.666480 7.363903 272 V 4.826029 7.756275 273 V 4.933233 8.257231 274 V 5.194663 11.897807 275 V 5.298878 8.447365 276 V 5.521506 11.868240 277 V 6.157218 12.437288 278 V 6.830321 10.220553 279 V 6.884688 10.289597 280 V 7.052107 10.473056 281 V 7.236445 10.700138 282 V 7.287953 10.699127 283 V 23.751121 60.315685 284 V 24.024175 60.371470 285 V 24.073090 60.412335 286 V 24.092772 60.424394 287 V 24.164548 60.451836 288 V 24.200053 60.500334 289 V 24.242677 60.530668 290 V 24.270728 60.543536 291 V 50.164569 123.700342 Total kinetic energy from orbitals= 3.833963408702D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124515/Gau-30414.EIn" output file "/scratch/webmo-13362/124515/Gau-30414.EOu" message file "/scratch/webmo-13362/124515/Gau-30414.EMs" fchk file "/scratch/webmo-13362/124515/Gau-30414.EFC" mat. el file "/scratch/webmo-13362/124515/Gau-30414.EUF" Writing Wrt12E file "/scratch/webmo-13362/124515/Gau-30414.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 42486 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Acetophenone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.54222 2 C 1 s Val( 2s) 1.11420 -0.21362 3 C 1 s Ryd( 3s) 0.00024 1.24190 4 C 1 s Ryd( 4s) 0.00012 4.81879 5 C 1 s Ryd( 5s) 0.00000 19.30979 6 C 1 px Val( 2p) 1.11318 -0.10876 7 C 1 px Ryd( 3p) 0.00124 0.57497 8 C 1 px Ryd( 4p) 0.00013 1.89021 9 C 1 px Ryd( 5p) 0.00004 2.80991 10 C 1 py Val( 2p) 1.22919 -0.12685 11 C 1 py Ryd( 3p) 0.00216 0.77575 12 C 1 py Ryd( 4p) 0.00011 1.21734 13 C 1 py Ryd( 5p) 0.00001 2.72328 14 C 1 pz Val( 2p) 1.21126 -0.12849 15 C 1 pz Ryd( 3p) 0.00022 0.57927 16 C 1 pz Ryd( 4p) 0.00004 0.95205 17 C 1 pz Ryd( 5p) 0.00000 2.51158 18 C 1 dxy Ryd( 3d) 0.00094 1.78082 19 C 1 dxy Ryd( 4d) 0.00006 3.33452 20 C 1 dxz Ryd( 3d) 0.00055 1.51660 21 C 1 dxz Ryd( 4d) 0.00006 3.29268 22 C 1 dyz Ryd( 3d) 0.00128 1.60148 23 C 1 dyz Ryd( 4d) 0.00004 3.07975 24 C 1 dx2y2 Ryd( 3d) 0.00139 1.73635 25 C 1 dx2y2 Ryd( 4d) 0.00006 3.53858 26 C 1 dz2 Ryd( 3d) 0.00125 1.70939 27 C 1 dz2 Ryd( 4d) 0.00001 3.34576 28 C 2 s Cor( 1s) 1.99999 -10.63416 29 C 2 s Val( 2s) 0.84653 -0.09669 30 C 2 s Ryd( 3s) 0.00394 0.99817 31 C 2 s Ryd( 4s) 0.00017 12.45536 32 C 2 s Ryd( 5s) 0.00001 3.13006 33 C 2 px Val( 2p) 0.90043 -0.00241 34 C 2 px Ryd( 3p) 0.01092 1.27586 35 C 2 px Ryd( 4p) 0.00019 2.37515 36 C 2 px Ryd( 5p) 0.00005 1.88761 37 C 2 py Val( 2p) 0.91832 0.00521 38 C 2 py Ryd( 3p) 0.00881 1.20318 39 C 2 py Ryd( 4p) 0.00027 2.63972 40 C 2 py Ryd( 5p) 0.00017 1.86551 41 C 2 pz Val( 2p) 0.72381 -0.10302 42 C 2 pz Ryd( 3p) 0.00083 0.91503 43 C 2 pz Ryd( 4p) 0.00007 1.62971 44 C 2 pz Ryd( 5p) 0.00005 1.14965 45 C 2 dxy Ryd( 3d) 0.00084 2.69407 46 C 2 dxy Ryd( 4d) 0.00064 3.32839 47 C 2 dxz Ryd( 3d) 0.00113 2.42088 48 C 2 dxz Ryd( 4d) 0.00008 2.28917 49 C 2 dyz Ryd( 3d) 0.00111 2.41076 50 C 2 dyz Ryd( 4d) 0.00015 2.29179 51 C 2 dx2y2 Ryd( 3d) 0.00255 2.62950 52 C 2 dx2y2 Ryd( 4d) 0.00024 3.33692 53 C 2 dz2 Ryd( 3d) 0.00034 2.68651 54 C 2 dz2 Ryd( 4d) 0.00015 2.73110 55 C 3 s Cor( 1s) 1.99999 -10.55756 56 C 3 s Val( 2s) 0.90734 -0.08101 57 C 3 s Ryd( 3s) 0.00119 1.57584 58 C 3 s Ryd( 4s) 0.00007 8.25770 59 C 3 s Ryd( 5s) 0.00001 8.38028 60 C 3 px Val( 2p) 1.10610 -0.04822 61 C 3 px Ryd( 3p) 0.00435 1.14298 62 C 3 px Ryd( 4p) 0.00035 2.04213 63 C 3 px Ryd( 5p) 0.00010 2.78580 64 C 3 py Val( 2p) 1.09069 -0.05422 65 C 3 py Ryd( 3p) 0.00648 1.22569 66 C 3 py Ryd( 5p) 0.00011 2.47195 67 C 3 py Ryd( 4p) 0.00013 3.34397 68 C 3 pz Val( 2p) 1.04009 -0.12402 69 C 3 pz Ryd( 3p) 0.00094 0.62595 70 C 3 pz Ryd( 5p) 0.00009 1.15554 71 C 3 pz Ryd( 4p) 0.00011 2.02621 72 C 3 dxy Ryd( 3d) 0.00101 2.86363 73 C 3 dxy Ryd( 4d) 0.00061 3.66185 74 C 3 dxz Ryd( 3d) 0.00032 1.20431 75 C 3 dxz Ryd( 4d) 0.00020 3.46877 76 C 3 dyz Ryd( 3d) 0.00022 1.18603 77 C 3 dyz Ryd( 4d) 0.00010 3.49662 78 C 3 dx2y2 Ryd( 3d) 0.00091 2.73976 79 C 3 dx2y2 Ryd( 4d) 0.00063 3.60753 80 C 3 dz2 Ryd( 3d) 0.00118 2.21486 81 C 3 dz2 Ryd( 4d) 0.00005 3.71772 82 C 4 s Cor( 1s) 1.99999 -10.55189 83 C 4 s Val( 2s) 0.94497 -0.09589 84 C 4 s Ryd( 3s) 0.00118 1.39077 85 C 4 s Ryd( 4s) 0.00004 17.99593 86 C 4 s Ryd( 5s) 0.00001 2.06678 87 C 4 px Val( 2p) 1.12666 -0.04651 88 C 4 px Ryd( 3p) 0.00507 0.97946 89 C 4 px Ryd( 4p) 0.00022 1.29709 90 C 4 px Ryd( 5p) 0.00010 3.58219 91 C 4 py Val( 2p) 1.12705 -0.04570 92 C 4 py Ryd( 3p) 0.00565 1.10771 93 C 4 py Ryd( 5p) 0.00010 0.87481 94 C 4 py Ryd( 4p) 0.00014 3.68753 95 C 4 pz Val( 2p) 0.94242 -0.11381 96 C 4 pz Ryd( 3p) 0.00085 0.59583 97 C 4 pz Ryd( 4p) 0.00028 0.27991 98 C 4 pz Ryd( 5p) 0.00003 2.85354 99 C 4 dxy Ryd( 3d) 0.00083 2.24418 100 C 4 dxy Ryd( 4d) 0.00062 3.89767 101 C 4 dxz Ryd( 3d) 0.00040 1.28325 102 C 4 dxz Ryd( 4d) 0.00005 3.23226 103 C 4 dyz Ryd( 3d) 0.00042 1.27257 104 C 4 dyz Ryd( 4d) 0.00007 3.21932 105 C 4 dx2y2 Ryd( 3d) 0.00103 2.33379 106 C 4 dx2y2 Ryd( 4d) 0.00032 3.81811 107 C 4 dz2 Ryd( 3d) 0.00138 1.86846 108 C 4 dz2 Ryd( 4d) 0.00002 3.55794 109 C 5 s Cor( 1s) 1.99999 -10.55264 110 C 5 s Val( 2s) 0.95151 -0.10717 111 C 5 s Ryd( 3s) 0.00089 1.30432 112 C 5 s Ryd( 4s) 0.00001 12.87121 113 C 5 s Ryd( 5s) 0.00001 7.02935 114 C 5 px Val( 2p) 1.16956 -0.06563 115 C 5 px Ryd( 3p) 0.00609 1.20379 116 C 5 px Ryd( 4p) 0.00018 0.32258 117 C 5 px Ryd( 5p) 0.00006 3.67985 118 C 5 py Val( 2p) 1.07622 -0.03442 119 C 5 py Ryd( 3p) 0.00375 0.86226 120 C 5 py Ryd( 4p) 0.00024 1.23040 121 C 5 py Ryd( 5p) 0.00013 3.46221 122 C 5 pz Val( 2p) 0.99471 -0.12152 123 C 5 pz Ryd( 3p) 0.00107 0.60210 124 C 5 pz Ryd( 4p) 0.00029 0.28084 125 C 5 pz Ryd( 5p) 0.00002 2.77648 126 C 5 dxy Ryd( 3d) 0.00090 2.24784 127 C 5 dxy Ryd( 4d) 0.00041 3.79630 128 C 5 dxz Ryd( 3d) 0.00046 1.27045 129 C 5 dxz Ryd( 4d) 0.00002 3.16411 130 C 5 dyz Ryd( 3d) 0.00029 1.26565 131 C 5 dyz Ryd( 4d) 0.00010 3.24773 132 C 5 dx2y2 Ryd( 3d) 0.00091 2.27853 133 C 5 dx2y2 Ryd( 4d) 0.00056 3.83062 134 C 5 dz2 Ryd( 3d) 0.00144 1.82324 135 C 5 dz2 Ryd( 4d) 0.00002 3.51303 136 C 6 s Cor( 1s) 1.99999 -10.55712 137 C 6 s Val( 2s) 0.95482 -0.11241 138 C 6 s Ryd( 3s) 0.00095 1.14333 139 C 6 s Ryd( 4s) 0.00002 3.54361 140 C 6 s Ryd( 5s) 0.00000 19.34870 141 C 6 px Val( 2p) 1.07047 -0.03517 142 C 6 px Ryd( 3p) 0.00356 0.83681 143 C 6 px Ryd( 4p) 0.00019 0.76575 144 C 6 px Ryd( 5p) 0.00012 3.51135 145 C 6 py Val( 2p) 1.17225 -0.06824 146 C 6 py Ryd( 3p) 0.00619 1.18450 147 C 6 py Ryd( 4p) 0.00020 0.29467 148 C 6 py Ryd( 5p) 0.00005 3.72026 149 C 6 pz Val( 2p) 0.97192 -0.12237 150 C 6 pz Ryd( 3p) 0.00108 0.59892 151 C 6 pz Ryd( 4p) 0.00029 0.26506 152 C 6 pz Ryd( 5p) 0.00002 2.77407 153 C 6 dxy Ryd( 3d) 0.00096 2.22523 154 C 6 dxy Ryd( 4d) 0.00038 3.77356 155 C 6 dxz Ryd( 3d) 0.00028 1.27836 156 C 6 dxz Ryd( 4d) 0.00011 3.22407 157 C 6 dyz Ryd( 3d) 0.00046 1.29246 158 C 6 dyz Ryd( 4d) 0.00001 3.13443 159 C 6 dx2y2 Ryd( 3d) 0.00089 2.27918 160 C 6 dx2y2 Ryd( 4d) 0.00059 3.80980 161 C 6 dz2 Ryd( 3d) 0.00144 1.83860 162 C 6 dz2 Ryd( 4d) 0.00003 3.48908 163 C 7 s Cor( 1s) 1.99999 -10.55474 164 C 7 s Val( 2s) 0.94894 -0.10895 165 C 7 s Ryd( 3s) 0.00097 1.36882 166 C 7 s Ryd( 4s) 0.00001 9.69834 167 C 7 s Ryd( 5s) 0.00001 10.86991 168 C 7 px Val( 2p) 1.12884 -0.05526 169 C 7 px Ryd( 3p) 0.00522 1.02606 170 C 7 px Ryd( 4p) 0.00016 0.67979 171 C 7 px Ryd( 5p) 0.00008 3.65818 172 C 7 py Val( 2p) 1.11535 -0.05025 173 C 7 py Ryd( 3p) 0.00490 1.01350 174 C 7 py Ryd( 4p) 0.00022 0.84216 175 C 7 py Ryd( 5p) 0.00009 3.53252 176 C 7 pz Val( 2p) 1.00092 -0.12438 177 C 7 pz Ryd( 3p) 0.00120 0.59004 178 C 7 pz Ryd( 4p) 0.00028 0.31311 179 C 7 pz Ryd( 5p) 0.00002 2.78363 180 C 7 dxy Ryd( 3d) 0.00079 2.29491 181 C 7 dxy Ryd( 4d) 0.00065 3.82314 182 C 7 dxz Ryd( 3d) 0.00037 1.31919 183 C 7 dxz Ryd( 4d) 0.00004 3.15747 184 C 7 dyz Ryd( 3d) 0.00032 1.32009 185 C 7 dyz Ryd( 4d) 0.00007 3.16780 186 C 7 dx2y2 Ryd( 3d) 0.00088 2.26991 187 C 7 dx2y2 Ryd( 4d) 0.00031 3.79154 188 C 7 dz2 Ryd( 3d) 0.00140 1.87269 189 C 7 dz2 Ryd( 4d) 0.00003 3.49301 190 C 8 s Cor( 1s) 1.99999 -10.55949 191 C 8 s Val( 2s) 0.94022 -0.10320 192 C 8 s Ryd( 3s) 0.00097 1.38226 193 C 8 s Ryd( 4s) 0.00004 7.21907 194 C 8 s Ryd( 5s) 0.00001 19.41511 195 C 8 px Val( 2p) 1.16718 -0.06612 196 C 8 px Ryd( 3p) 0.00556 1.21609 197 C 8 px Ryd( 4p) 0.00023 0.51844 198 C 8 px Ryd( 5p) 0.00007 3.63207 199 C 8 py Val( 2p) 1.08189 -0.04194 200 C 8 py Ryd( 3p) 0.00273 0.96402 201 C 8 py Ryd( 5p) 0.00020 1.27933 202 C 8 py Ryd( 4p) 0.00020 3.61056 203 C 8 pz Val( 2p) 0.97892 -0.12605 204 C 8 pz Ryd( 3p) 0.00112 0.62185 205 C 8 pz Ryd( 4p) 0.00037 0.30942 206 C 8 pz Ryd( 5p) 0.00003 2.75442 207 C 8 dxy Ryd( 3d) 0.00093 2.31019 208 C 8 dxy Ryd( 4d) 0.00043 3.82864 209 C 8 dxz Ryd( 3d) 0.00043 1.28889 210 C 8 dxz Ryd( 4d) 0.00002 3.17549 211 C 8 dyz Ryd( 3d) 0.00036 1.26307 212 C 8 dyz Ryd( 4d) 0.00011 3.24902 213 C 8 dx2y2 Ryd( 3d) 0.00076 2.28021 214 C 8 dx2y2 Ryd( 4d) 0.00049 3.87624 215 C 8 dz2 Ryd( 3d) 0.00143 1.86610 216 C 8 dz2 Ryd( 4d) 0.00003 3.54625 217 H 9 s Val( 1s) 0.78369 0.06567 218 H 9 s Ryd( 2s) 0.00055 0.83413 219 H 9 s Ryd( 3s) 0.00014 2.40803 220 H 9 px Ryd( 2p) 0.00070 2.57395 221 H 9 py Ryd( 2p) 0.00012 2.33743 222 H 9 pz Ryd( 2p) 0.00009 1.83767 223 H 10 s Val( 1s) 0.78279 0.06900 224 H 10 s Ryd( 2s) 0.00060 0.91862 225 H 10 s Ryd( 3s) 0.00009 2.38256 226 H 10 px Ryd( 2p) 0.00039 2.45025 227 H 10 py Ryd( 2p) 0.00034 2.43366 228 H 10 pz Ryd( 2p) 0.00008 1.84249 229 H 11 s Val( 1s) 0.78439 0.06901 230 H 11 s Ryd( 2s) 0.00058 0.89562 231 H 11 s Ryd( 3s) 0.00009 2.34532 232 H 11 px Ryd( 2p) 0.00010 2.31856 233 H 11 py Ryd( 2p) 0.00067 2.56166 234 H 11 pz Ryd( 2p) 0.00007 1.83250 235 H 12 s Val( 1s) 0.78261 0.07269 236 H 12 s Ryd( 2s) 0.00064 0.91545 237 H 12 s Ryd( 3s) 0.00010 2.37904 238 H 12 px Ryd( 2p) 0.00065 2.56097 239 H 12 py Ryd( 2p) 0.00012 2.34346 240 H 12 pz Ryd( 2p) 0.00007 1.84098 241 H 13 s Val( 1s) 0.75926 0.09372 242 H 13 s Ryd( 2s) 0.00066 1.00596 243 H 13 s Ryd( 3s) 0.00020 2.27823 244 H 13 px Ryd( 2p) 0.00036 2.46932 245 H 13 py Ryd( 2p) 0.00042 2.46695 246 H 13 pz Ryd( 2p) 0.00006 1.86468 247 O 14 s Cor( 1s) 2.00000 -19.61611 248 O 14 s Val( 2s) 1.68889 -0.75264 249 O 14 s Ryd( 3s) 0.00014 3.54657 250 O 14 s Ryd( 4s) 0.00002 1.13867 251 O 14 s Ryd( 5s) 0.00000 47.38300 252 O 14 px Val( 2p) 1.72890 -0.33944 253 O 14 px Ryd( 3p) 0.00258 0.72619 254 O 14 px Ryd( 4p) 0.00016 1.48787 255 O 14 px Ryd( 5p) 0.00002 5.62961 256 O 14 py Val( 2p) 1.76364 -0.34042 257 O 14 py Ryd( 3p) 0.00274 0.90458 258 O 14 py Ryd( 4p) 0.00016 1.26600 259 O 14 py Ryd( 5p) 0.00001 5.56740 260 O 14 pz Val( 2p) 1.35706 -0.27583 261 O 14 pz Ryd( 3p) 0.00113 0.58329 262 O 14 pz Ryd( 4p) 0.00004 1.17551 263 O 14 pz Ryd( 5p) 0.00001 4.92125 264 O 14 dxy Ryd( 3d) 0.00551 2.22298 265 O 14 dxy Ryd( 4d) 0.00002 7.04381 266 O 14 dxz Ryd( 3d) 0.00310 1.80613 267 O 14 dxz Ryd( 4d) 0.00000 6.89535 268 O 14 dyz Ryd( 3d) 0.00249 1.78207 269 O 14 dyz Ryd( 4d) 0.00000 6.86746 270 O 14 dx2y2 Ryd( 3d) 0.00518 2.05839 271 O 14 dx2y2 Ryd( 4d) 0.00006 7.17784 272 O 14 dz2 Ryd( 3d) 0.00177 1.93844 273 O 14 dz2 Ryd( 4d) 0.00000 6.92248 274 H 15 s Val( 1s) 0.76523 0.07171 275 H 15 s Ryd( 2s) 0.00114 0.69111 276 H 15 s Ryd( 3s) 0.00007 2.19812 277 H 15 px Ryd( 2p) 0.00005 1.97695 278 H 15 py Ryd( 2p) 0.00045 2.51794 279 H 15 pz Ryd( 2p) 0.00001 1.88416 280 H 16 s Val( 1s) 0.77490 0.04649 281 H 16 s Ryd( 2s) 0.00061 0.53246 282 H 16 s Ryd( 3s) 0.00005 2.37385 283 H 16 px Ryd( 2p) 0.00015 2.13273 284 H 16 py Ryd( 2p) 0.00007 2.02468 285 H 16 pz Ryd( 2p) 0.00026 2.34834 286 H 17 s Val( 1s) 0.77490 0.04649 287 H 17 s Ryd( 2s) 0.00061 0.53246 288 H 17 s Ryd( 3s) 0.00005 2.37385 289 H 17 px Ryd( 2p) 0.00015 2.13273 290 H 17 py Ryd( 2p) 0.00007 2.02468 291 H 17 pz Ryd( 2p) 0.00026 2.34834 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 -0.67775 1.99999 4.66783 0.00992 6.67775 C 2 0.57821 1.99999 3.38909 0.03271 5.42179 C 3 -0.16336 1.99999 4.14422 0.01915 6.16336 C 4 -0.15992 1.99999 4.14110 0.01882 6.15992 C 5 -0.20983 1.99999 4.19200 0.01784 6.20983 C 6 -0.18726 1.99999 4.16946 0.01780 6.18726 C 7 -0.21206 1.99999 4.19405 0.01802 6.21206 C 8 -0.18473 1.99999 4.16822 0.01652 6.18473 H 9 0.21473 0.00000 0.78369 0.00159 0.78527 H 10 0.21570 0.00000 0.78279 0.00151 0.78430 H 11 0.21410 0.00000 0.78439 0.00151 0.78590 H 12 0.21579 0.00000 0.78261 0.00160 0.78421 H 13 0.23904 0.00000 0.75926 0.00170 0.76096 O 14 -0.56362 2.00000 6.53849 0.02514 8.56362 H 15 0.23305 0.00000 0.76523 0.00172 0.76695 H 16 0.22396 0.00000 0.77490 0.00114 0.77604 H 17 0.22396 0.00000 0.77490 0.00114 0.77604 ==================================================================== * Total * 0.00000 17.99994 45.81224 0.18782 64.00000 Natural Population --------------------------------------------------------- Core 17.99994 ( 99.9997% of 18) Valence 45.81224 ( 99.5918% of 46) Natural Minimal Basis 63.81218 ( 99.7065% of 64) Natural Rydberg Basis 0.18782 ( 0.2935% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.55)3d( 0.01) C 2 [core]2s( 0.85)2p( 2.54)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.91)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.20)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.21)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.94)2p( 3.23)3p( 0.01) H 9 1s( 0.78) H 10 1s( 0.78) H 11 1s( 0.78) H 12 1s( 0.78) H 13 1s( 0.76) O 14 [core]2s( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 60.55872 3.44128 9 18 0 5 4 4 2 2 1.89 60.55877 3.44123 9 18 0 5 3 4 3 2 1.65 62.48083 1.51917 9 21 0 2 0 4 4 2 1.63 62.48083 1.51917 9 21 0 2 0 4 5 2 1.62 62.48083 1.51917 9 21 0 2 0 4 6 2 1.65 62.48083 1.51917 9 21 0 2 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99994 (100.000% of 18) Valence Lewis 44.48088 ( 96.698% of 46) ================== ============================= Total Lewis 62.48083 ( 97.626% of 64) ----------------------------------------------------- Valence non-Lewis 1.40807 ( 2.200% of 64) Rydberg non-Lewis 0.11110 ( 0.174% of 64) ================== ============================= Total non-Lewis 1.51917 ( 2.374% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 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 2. (1.99999) CR ( 1) C 2 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 3. (1.99999) CR ( 1) C 3 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 4. (1.99999) CR ( 1) C 4 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 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) 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 7. (1.99999) CR ( 1) C 7 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 8. (1.99999) CR ( 1) C 8 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 9. (2.00000) CR ( 1) O 14 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 10. (1.98000) LP ( 1) O 14 s( 56.20%)p 0.78( 43.71%)d 0.00( 0.09%) 0.0000 0.7497 0.0014 0.0011 -0.0002 -0.4764 0.0051 0.0007 -0.0025 0.4583 0.0000 -0.0040 0.0016 0.0000 0.0000 0.0000 0.0000 0.0250 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0002 0.0169 0.0002 11. (1.89868) LP ( 2) O 14 s( 0.03%)p99.99( 99.70%)d 8.21( 0.27%) 0.0000 0.0179 -0.0004 -0.0017 -0.0005 -0.6775 -0.0146 -0.0016 -0.0008 -0.7332 -0.0135 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0514 0.0026 -0.0001 0.0000 12. (1.99000) BD ( 1) C 1- C 2 ( 50.87%) 0.7132* C 1 s( 28.28%)p 2.53( 71.58%)d 0.00( 0.14%) 0.0000 0.5318 -0.0022 -0.0004 0.0003 -0.8019 0.0069 0.0072 0.0020 -0.2692 -0.0092 0.0044 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0199 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0005 -0.0165 -0.0007 ( 49.13%) 0.7010* C 2 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.04%) 0.0000 0.5832 0.0152 -0.0026 0.0013 0.7653 -0.0123 0.0052 0.0001 0.2699 0.0229 -0.0062 0.0028 0.0000 0.0000 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 -0.0004 -0.0072 -0.0054 13. (1.98940) BD ( 1) C 1- H 15 ( 61.63%) 0.7851* C 1 s( 24.58%)p 3.06( 75.34%)d 0.00( 0.08%) 0.0000 0.4958 -0.0001 0.0015 0.0000 0.0371 -0.0137 0.0032 0.0004 0.8670 0.0075 0.0063 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0042 -0.0165 0.0000 ( 38.37%) 0.6194* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 -0.0004 0.0014 -0.0230 0.0000 14. (1.97458) BD ( 1) C 1- H 16 ( 60.90%) 0.7804* C 1 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 0.4852 0.0009 0.0002 -0.0001 0.4204 -0.0122 0.0027 0.0007 -0.2953 -0.0131 0.0011 -0.0001 0.7066 -0.0006 -0.0010 -0.0005 -0.0083 -0.0008 0.0139 0.0041 -0.0222 0.0024 0.0004 0.0007 0.0155 0.0014 ( 39.10%) 0.6253* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0007 -0.0002 -0.0109 0.0063 -0.0173 15. (1.97458) BD ( 1) C 1- H 17 ( 60.90%) 0.7804* C 1 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 0.4852 0.0009 0.0002 -0.0001 0.4204 -0.0122 0.0027 0.0007 -0.2953 -0.0131 0.0011 -0.0001 -0.7066 0.0006 0.0010 0.0005 -0.0083 -0.0008 -0.0139 -0.0041 0.0222 -0.0024 0.0004 0.0007 0.0155 0.0014 ( 39.10%) 0.6253* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0007 -0.0002 -0.0109 0.0063 0.0173 16. (1.97874) BD ( 1) C 2- C 3 ( 47.66%) 0.6903* C 2 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0000 0.5879 0.0127 0.0057 -0.0009 -0.1697 0.0011 0.0001 -0.0014 -0.7904 0.0121 -0.0062 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0091 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0006 -0.0063 -0.0013 ( 52.34%) 0.7235* C 3 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) 0.0000 0.5492 0.0099 0.0022 0.0012 0.1764 0.0066 -0.0020 -0.0011 0.8163 0.0140 -0.0004 0.0033 0.0000 0.0000 0.0000 0.0000 0.0053 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0114 -0.0142 -0.0032 17. (1.99503) BD ( 1) C 2- O 14 ( 34.20%) 0.5848* C 2 s( 31.25%)p 2.20( 68.63%)d 0.00( 0.12%) 0.0000 0.5574 -0.0418 -0.0043 -0.0009 -0.6189 -0.0367 -0.0041 0.0055 0.5472 0.0505 0.0040 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0152 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0003 -0.0167 0.0035 ( 65.80%) 0.8112* O 14 s( 43.72%)p 1.28( 55.87%)d 0.01( 0.41%) 0.0000 0.6612 -0.0026 -0.0018 0.0004 0.5568 -0.0148 -0.0023 -0.0002 -0.4983 0.0080 0.0032 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0565 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0065 0.0004 -0.0301 -0.0012 18. (1.97628) BD ( 2) C 2- O 14 ( 32.90%) 0.5735* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0281 -0.0092 0.0047 0.0000 0.0000 -0.0365 -0.0073 0.0294 0.0038 0.0000 0.0000 0.0000 0.0000 ( 67.10%) 0.8192* O 14 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 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 0.9978 -0.0164 -0.0030 -0.0032 0.0000 0.0000 0.0475 0.0001 -0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.97219) BD ( 1) C 3- C 4 ( 51.29%) 0.7162* C 3 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0069 -0.0018 -0.0003 -0.7751 0.0127 -0.0030 0.0031 -0.2283 -0.0120 0.0011 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0054 0.0075 0.0000 0.0000 0.0000 0.0000 0.0027 0.0121 -0.0211 -0.0038 ( 48.71%) 0.6979* C 4 s( 35.39%)p 1.82( 64.49%)d 0.00( 0.11%) 0.0000 0.5949 -0.0073 0.0011 0.0012 0.7594 0.0018 0.0108 0.0028 0.2597 -0.0257 -0.0014 0.0013 0.0000 0.0000 0.0000 0.0000 0.0060 0.0064 0.0000 0.0000 0.0000 0.0000 0.0190 0.0083 -0.0251 0.0010 20. (1.97452) BD ( 1) C 3- C 8 ( 50.91%) 0.7135* C 3 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5926 -0.0091 0.0003 -0.0006 0.6060 -0.0161 0.0025 -0.0019 -0.5295 -0.0047 0.0017 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0145 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0021 -0.0215 -0.0038 ( 49.09%) 0.7007* C 8 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0000 0.5997 -0.0067 0.0009 0.0000 -0.5609 -0.0111 -0.0116 -0.0012 0.5690 -0.0235 0.0039 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0010 -0.0249 0.0011 21. (1.65435) BD ( 2) C 3- C 8 ( 52.35%) 0.7236* 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 0.9998 0.0036 0.0045 -0.0091 0.0000 0.0000 0.0081 0.0038 -0.0076 -0.0074 0.0000 0.0000 0.0000 0.0000 ( 47.65%) 0.6903* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0103 -0.0085 -0.0039 0.0000 0.0000 -0.0206 -0.0035 0.0056 0.0020 0.0000 0.0000 0.0000 0.0000 22. (1.97839) BD ( 1) C 4- C 5 ( 50.08%) 0.7076* C 4 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.11%) 0.0000 0.6011 -0.0173 -0.0018 -0.0006 -0.2083 0.0449 0.0038 -0.0007 -0.7693 0.0016 -0.0051 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0029 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0086 -0.0244 0.0010 ( 49.92%) 0.7066* C 5 s( 36.13%)p 1.76( 63.75%)d 0.00( 0.12%) 0.0000 0.6010 -0.0099 0.0004 -0.0005 0.1499 -0.0363 0.0067 0.0017 0.7830 0.0234 0.0066 0.0028 0.0000 0.0000 0.0000 0.0000 0.0137 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0094 -0.0251 0.0009 23. (1.65046) BD ( 2) C 4- C 5 ( 48.07%) 0.6933* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 0.9995 0.0111 -0.0133 -0.0049 0.0000 0.0000 0.0119 -0.0021 -0.0204 -0.0052 0.0000 0.0000 0.0000 0.0000 ( 51.93%) 0.7206* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0190 -0.0107 -0.0032 0.0000 0.0000 0.0177 0.0010 0.0128 0.0046 0.0000 0.0000 0.0000 0.0000 24. (1.97907) BD ( 1) C 4- H 13 ( 62.08%) 0.7879* C 4 s( 28.31%)p 2.53( 71.66%)d 0.00( 0.03%) 0.0000 0.5317 0.0198 0.0009 -0.0004 -0.6151 -0.0060 0.0016 0.0004 0.5815 0.0098 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0130 0.0001 ( 37.92%) 0.6158* H 13 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0011 -0.0014 0.0164 -0.0199 0.0000 25. (1.97895) BD ( 1) C 5- C 6 ( 49.95%) 0.7068* C 5 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) 0.0000 0.5976 -0.0125 -0.0009 0.0004 0.5642 -0.0152 0.0115 0.0033 -0.5667 -0.0416 0.0002 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0013 -0.0256 0.0013 ( 50.05%) 0.7074* C 6 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.12%) 0.0000 0.5994 -0.0110 -0.0008 0.0004 -0.6047 -0.0392 -0.0015 -0.0012 0.5212 -0.0189 0.0119 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0028 -0.0255 0.0018 26. (1.98137) BD ( 1) C 5- H 12 ( 60.91%) 0.7805* C 5 s( 27.98%)p 2.57( 71.99%)d 0.00( 0.03%) 0.0000 0.5286 0.0190 0.0005 0.0003 -0.8106 0.0116 0.0005 0.0003 -0.2502 0.0043 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0055 0.0056 0.0000 0.0000 0.0000 0.0000 0.0078 0.0082 -0.0123 -0.0003 ( 39.09%) 0.6252* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0001 -0.0012 0.0245 0.0069 0.0000 27. (1.97893) BD ( 1) C 6- C 7 ( 49.93%) 0.7066* C 6 s( 35.99%)p 1.77( 63.89%)d 0.00( 0.12%) 0.0000 0.5998 -0.0117 0.0000 -0.0001 0.7713 0.0276 0.0061 0.0019 0.2050 -0.0338 0.0077 0.0012 0.0000 0.0000 0.0000 0.0000 0.0163 0.0038 0.0000 0.0000 0.0000 0.0000 0.0147 0.0082 -0.0257 0.0018 ( 50.07%) 0.7076* C 7 s( 35.94%)p 1.78( 63.95%)d 0.00( 0.11%) 0.0000 0.5994 -0.0117 0.0010 0.0007 -0.7537 -0.0045 -0.0091 -0.0032 -0.2633 -0.0444 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0060 0.0000 0.0000 0.0000 0.0000 0.0191 0.0071 -0.0250 0.0016 28. (1.65509) BD ( 2) C 6- C 7 ( 48.91%) 0.6994* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0172 -0.0114 -0.0028 0.0000 0.0000 0.0118 0.0053 0.0179 0.0011 0.0000 0.0000 0.0000 0.0000 ( 51.09%) 0.7147* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0182 -0.0119 -0.0034 0.0000 0.0000 -0.0187 -0.0043 0.0091 -0.0014 0.0000 0.0000 0.0000 0.0000 29. (1.98132) BD ( 1) C 6- H 11 ( 60.80%) 0.7798* C 6 s( 27.91%)p 2.58( 72.06%)d 0.00( 0.03%) 0.0000 0.5279 0.0191 0.0009 -0.0002 -0.1903 0.0026 0.0009 0.0002 -0.8272 0.0125 0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0043 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0089 -0.0118 -0.0003 ( 39.20%) 0.6261* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 -0.0010 0.0056 0.0247 0.0000 30. (1.97804) BD ( 1) C 7- C 8 ( 49.60%) 0.7043* C 7 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0114 -0.0016 -0.0005 0.2073 0.0427 -0.0041 -0.0005 0.7710 0.0055 0.0095 0.0038 0.0000 0.0000 0.0000 0.0000 0.0033 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0085 -0.0249 0.0013 ( 50.40%) 0.7099* C 8 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.11%) 0.0000 0.6004 -0.0158 -0.0013 0.0001 -0.1518 -0.0367 -0.0076 -0.0007 -0.7830 0.0231 -0.0027 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0144 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0086 -0.0247 0.0013 31. (1.98134) BD ( 1) C 7- H 10 ( 60.90%) 0.7804* C 7 s( 27.97%)p 2.57( 72.00%)d 0.00( 0.03%) 0.0000 0.5285 0.0193 0.0006 -0.0001 0.6216 -0.0102 -0.0004 -0.0007 -0.5774 0.0080 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0011 0.0008 -0.0123 0.0001 ( 39.10%) 0.6253* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0001 -0.0011 -0.0182 0.0166 0.0000 32. (1.97958) BD ( 1) C 8- H 9 ( 60.82%) 0.7799* C 8 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 0.5269 0.0189 0.0004 -0.0001 0.8129 0.0061 0.0005 -0.0018 0.2464 0.0117 0.0024 0.0005 0.0000 0.0000 0.0000 0.0000 0.0058 0.0050 0.0000 0.0000 0.0000 0.0000 0.0067 0.0081 -0.0138 0.0004 ( 39.18%) 0.6260* H 9 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0001 -0.0011 -0.0261 -0.0072 0.0000 ---------------- non-Lewis ---------------------------------------------------- 33. (0.05130) BD*( 1) C 1- C 2 ( 49.13%) 0.7010* C 1 s( 28.28%)p 2.53( 71.58%)d 0.00( 0.14%) 0.0000 -0.5318 0.0022 0.0004 -0.0003 0.8019 -0.0069 -0.0072 -0.0020 0.2692 0.0092 -0.0044 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0005 0.0165 0.0007 ( 50.87%) -0.7132* C 2 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.04%) 0.0000 -0.5832 -0.0152 0.0026 -0.0013 -0.7653 0.0123 -0.0052 -0.0001 -0.2699 -0.0229 0.0062 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0004 0.0072 0.0054 34. (0.00387) BD*( 1) C 1- H 15 ( 38.37%) 0.6194* C 1 s( 24.58%)p 3.06( 75.34%)d 0.00( 0.08%) 0.0000 -0.4958 0.0001 -0.0015 0.0000 -0.0371 0.0137 -0.0032 -0.0004 -0.8670 -0.0075 -0.0063 0.0014 0.0000 0.0000 0.0000 0.0000 0.0028 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0216 0.0042 0.0165 0.0000 ( 61.63%) -0.7851* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 0.0004 -0.0014 0.0230 0.0000 35. (0.00519) BD*( 1) C 1- H 16 ( 39.10%) 0.6253* C 1 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 -0.4852 -0.0009 -0.0002 0.0001 -0.4204 0.0122 -0.0027 -0.0007 0.2953 0.0131 -0.0011 0.0001 -0.7066 0.0006 0.0010 0.0005 0.0083 0.0008 -0.0139 -0.0041 0.0222 -0.0024 -0.0004 -0.0007 -0.0155 -0.0014 ( 60.90%) -0.7804* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0007 0.0002 0.0109 -0.0063 0.0173 36. (0.00519) BD*( 1) C 1- H 17 ( 39.10%) 0.6253* C 1 s( 23.54%)p 3.24( 76.36%)d 0.00( 0.10%) 0.0000 -0.4852 -0.0009 -0.0002 0.0001 -0.4204 0.0122 -0.0027 -0.0007 0.2953 0.0131 -0.0011 0.0001 0.7066 -0.0006 -0.0010 -0.0005 0.0083 0.0008 0.0139 0.0041 -0.0222 0.0024 -0.0004 -0.0007 -0.0155 -0.0014 ( 60.90%) -0.7804* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0007 0.0002 0.0109 -0.0063 -0.0173 37. (0.06831) BD*( 1) C 2- C 3 ( 52.34%) 0.7235* C 2 s( 34.58%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0000 0.5879 0.0127 0.0057 -0.0009 -0.1697 0.0011 0.0001 -0.0014 -0.7904 0.0121 -0.0062 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0091 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0006 -0.0063 -0.0013 ( 47.66%) -0.6903* C 3 s( 30.18%)p 2.31( 69.77%)d 0.00( 0.05%) 0.0000 0.5492 0.0099 0.0022 0.0012 0.1764 0.0066 -0.0020 -0.0011 0.8163 0.0140 -0.0004 0.0033 0.0000 0.0000 0.0000 0.0000 0.0053 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0114 -0.0142 -0.0032 38. (0.01054) BD*( 1) C 2- O 14 ( 65.80%) 0.8112* C 2 s( 31.25%)p 2.20( 68.63%)d 0.00( 0.12%) 0.0000 0.5574 -0.0418 -0.0043 -0.0009 -0.6189 -0.0367 -0.0041 0.0055 0.5472 0.0505 0.0040 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0152 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0003 -0.0167 0.0035 ( 34.20%) -0.5848* O 14 s( 43.72%)p 1.28( 55.87%)d 0.01( 0.41%) 0.0000 0.6612 -0.0026 -0.0018 0.0004 0.5568 -0.0148 -0.0023 -0.0002 -0.4983 0.0080 0.0032 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0565 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0065 0.0004 -0.0301 -0.0012 39. (0.11139) BD*( 2) C 2- O 14 ( 67.10%) 0.8192* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0281 -0.0092 0.0047 0.0000 0.0000 -0.0365 -0.0073 0.0294 0.0038 0.0000 0.0000 0.0000 0.0000 ( 32.90%) -0.5735* O 14 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 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 0.9978 -0.0164 -0.0030 -0.0032 0.0000 0.0000 0.0475 0.0001 -0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 40. (0.02243) BD*( 1) C 3- C 4 ( 48.71%) 0.6979* C 3 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 -0.5882 0.0069 0.0018 0.0003 0.7751 -0.0127 0.0030 -0.0031 0.2283 0.0120 -0.0011 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0121 0.0211 0.0038 ( 51.29%) -0.7162* C 4 s( 35.39%)p 1.82( 64.49%)d 0.00( 0.11%) 0.0000 -0.5949 0.0073 -0.0011 -0.0012 -0.7594 -0.0018 -0.0108 -0.0028 -0.2597 0.0257 0.0014 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0083 0.0251 -0.0010 41. (0.02271) BD*( 1) C 3- C 8 ( 49.09%) 0.7007* C 3 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 -0.5926 0.0091 -0.0003 0.0006 -0.6060 0.0161 -0.0025 0.0019 0.5295 0.0047 -0.0017 0.0064 0.0000 0.0000 0.0000 0.0000 0.0068 0.0145 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0021 0.0215 0.0038 ( 50.91%) -0.7135* C 8 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0000 -0.5997 0.0067 -0.0009 0.0000 0.5609 0.0111 0.0116 0.0012 -0.5690 0.0235 -0.0039 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0179 0.0101 0.0000 0.0000 0.0000 0.0000 -0.0068 0.0010 0.0249 -0.0011 42. (0.36537) BD*( 2) C 3- C 8 ( 47.65%) 0.6903* 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 -0.9998 -0.0036 -0.0045 0.0091 0.0000 0.0000 -0.0081 -0.0038 0.0076 0.0074 0.0000 0.0000 0.0000 0.0000 ( 52.35%) -0.7236* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0103 0.0085 0.0039 0.0000 0.0000 0.0206 0.0035 -0.0056 -0.0020 0.0000 0.0000 0.0000 0.0000 43. (0.01466) BD*( 1) C 4- C 5 ( 49.92%) 0.7066* C 4 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.11%) 0.0000 -0.6011 0.0173 0.0018 0.0006 0.2083 -0.0449 -0.0038 0.0007 0.7693 -0.0016 0.0051 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0201 0.0086 0.0244 -0.0010 ( 50.08%) -0.7076* C 5 s( 36.13%)p 1.76( 63.75%)d 0.00( 0.12%) 0.0000 -0.6010 0.0099 -0.0004 0.0005 -0.1499 0.0363 -0.0067 -0.0017 -0.7830 -0.0234 -0.0066 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0157 0.0094 0.0251 -0.0009 44. (0.28820) BD*( 2) C 4- C 5 ( 51.93%) 0.7206* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 0.9995 0.0111 -0.0133 -0.0049 0.0000 0.0000 0.0119 -0.0021 -0.0204 -0.0052 0.0000 0.0000 0.0000 0.0000 ( 48.07%) -0.6933* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0190 -0.0107 -0.0032 0.0000 0.0000 0.0177 0.0010 0.0128 0.0046 0.0000 0.0000 0.0000 0.0000 45. (0.01514) BD*( 1) C 4- H 13 ( 37.92%) 0.6158* C 4 s( 28.31%)p 2.53( 71.66%)d 0.00( 0.03%) 0.0000 -0.5317 -0.0198 -0.0009 0.0004 0.6151 0.0060 -0.0016 -0.0004 -0.5815 -0.0098 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0092 0.0088 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0130 -0.0001 ( 62.08%) -0.7879* H 13 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0011 0.0014 -0.0164 0.0199 0.0000 46. (0.01627) BD*( 1) C 5- C 6 ( 50.05%) 0.7074* C 5 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) 0.0000 -0.5976 0.0125 0.0009 -0.0004 -0.5642 0.0152 -0.0115 -0.0033 0.5667 0.0416 -0.0002 0.0010 0.0000 0.0000 0.0000 0.0000 0.0196 0.0095 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0013 0.0256 -0.0013 ( 49.95%) -0.7068* C 6 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.12%) 0.0000 -0.5994 0.0110 0.0008 -0.0004 0.6047 0.0392 0.0015 0.0012 -0.5212 0.0189 -0.0119 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0210 0.0094 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0028 0.0255 -0.0018 47. (0.01433) BD*( 1) C 5- H 12 ( 39.09%) 0.6252* C 5 s( 27.98%)p 2.57( 71.99%)d 0.00( 0.03%) 0.0000 -0.5286 -0.0190 -0.0005 -0.0003 0.8106 -0.0116 -0.0005 -0.0003 0.2502 -0.0043 -0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0082 0.0123 0.0003 ( 60.91%) -0.7805* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0012 -0.0245 -0.0069 0.0000 48. (0.01587) BD*( 1) C 6- C 7 ( 50.07%) 0.7076* C 6 s( 35.99%)p 1.77( 63.89%)d 0.00( 0.12%) 0.0000 0.5998 -0.0117 0.0000 -0.0001 0.7713 0.0276 0.0061 0.0019 0.2050 -0.0338 0.0077 0.0012 0.0000 0.0000 0.0000 0.0000 0.0163 0.0038 0.0000 0.0000 0.0000 0.0000 0.0147 0.0082 -0.0257 0.0018 ( 49.93%) -0.7066* C 7 s( 35.94%)p 1.78( 63.95%)d 0.00( 0.11%) 0.0000 0.5994 -0.0117 0.0010 0.0007 -0.7537 -0.0045 -0.0091 -0.0032 -0.2633 -0.0444 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0060 0.0000 0.0000 0.0000 0.0000 0.0191 0.0071 -0.0250 0.0016 49. (0.31947) BD*( 2) C 6- C 7 ( 51.09%) 0.7147* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0172 -0.0114 -0.0028 0.0000 0.0000 0.0118 0.0053 0.0179 0.0011 0.0000 0.0000 0.0000 0.0000 ( 48.91%) -0.6994* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0182 -0.0119 -0.0034 0.0000 0.0000 -0.0187 -0.0043 0.0091 -0.0014 0.0000 0.0000 0.0000 0.0000 50. (0.01371) BD*( 1) C 6- H 11 ( 39.20%) 0.6261* C 6 s( 27.91%)p 2.58( 72.06%)d 0.00( 0.03%) 0.0000 -0.5279 -0.0191 -0.0009 0.0002 0.1903 -0.0026 -0.0009 -0.0002 0.8272 -0.0125 -0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0092 0.0089 0.0118 0.0003 ( 60.80%) -0.7798* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0000 0.0010 -0.0056 -0.0247 0.0000 51. (0.01575) BD*( 1) C 7- C 8 ( 50.40%) 0.7099* C 7 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0114 -0.0016 -0.0005 0.2073 0.0427 -0.0041 -0.0005 0.7710 0.0055 0.0095 0.0038 0.0000 0.0000 0.0000 0.0000 0.0033 0.0060 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0085 -0.0249 0.0013 ( 49.60%) -0.7043* C 8 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.11%) 0.0000 0.6004 -0.0158 -0.0013 0.0001 -0.1518 -0.0367 -0.0076 -0.0007 -0.7830 0.0231 -0.0027 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0144 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0086 -0.0247 0.0013 52. (0.01410) BD*( 1) C 7- H 10 ( 39.10%) 0.6253* C 7 s( 27.97%)p 2.57( 72.00%)d 0.00( 0.03%) 0.0000 -0.5285 -0.0193 -0.0006 0.0001 -0.6216 0.0102 0.0004 0.0007 0.5774 -0.0080 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0102 0.0094 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0008 0.0123 -0.0001 ( 60.90%) -0.7804* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0011 0.0182 -0.0166 0.0000 53. (0.01425) BD*( 1) C 8- H 9 ( 39.18%) 0.6260* C 8 s( 27.80%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0000 -0.5269 -0.0189 -0.0004 0.0001 -0.8129 -0.0061 -0.0005 0.0018 -0.2464 -0.0117 -0.0024 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0081 0.0138 -0.0004 ( 60.82%) -0.7799* H 9 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0001 0.0011 0.0261 0.0072 0.0000 54. (0.00191) RY ( 1) C 1 s( 5.69%)p16.06( 91.43%)d 0.50( 2.87%) 0.0000 0.0061 0.1977 0.1324 -0.0165 0.0011 -0.3474 0.0698 -0.0350 -0.0193 0.8871 0.0116 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0739 0.0591 0.0000 0.0000 0.0000 0.0000 0.0024 -0.1024 -0.0933 0.0244 55. (0.00070) RY ( 2) C 1 s( 23.30%)p 2.83( 65.97%)d 0.46( 10.74%) 0.0000 -0.0134 0.3894 -0.2848 -0.0045 -0.0135 -0.7239 -0.1752 -0.0081 -0.0005 -0.3183 0.0540 0.0227 0.0000 0.0000 0.0000 0.0000 0.2618 -0.0893 0.0000 0.0000 0.0000 0.0000 -0.1413 0.0096 0.0931 -0.0466 56. (0.00036) RY ( 3) C 1 s( 14.74%)p 0.85( 12.56%)d 4.93( 72.71%) 0.0000 -0.0074 0.2788 0.2584 0.0530 -0.0167 -0.2622 0.1004 0.0917 0.0038 -0.1786 -0.0155 -0.0766 0.0000 0.0000 0.0000 0.0000 -0.7420 0.3459 0.0000 0.0000 0.0000 0.0000 0.2282 -0.0634 -0.0259 0.0094 57. (0.00036) RY ( 4) C 1 s( 0.00%)p 1.00( 67.91%)d 0.47( 32.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.7688 0.2934 -0.0452 0.0000 0.0000 0.5006 0.1801 0.1700 -0.0941 0.0000 0.0000 0.0000 0.0000 58. (0.00013) RY ( 5) C 1 s( 7.95%)p 5.55( 44.13%)d 6.03( 47.92%) 0.0000 -0.0076 0.2809 0.0081 -0.0213 0.0252 0.1366 0.3195 -0.3093 0.0135 -0.1266 0.4451 0.0992 0.0000 0.0000 0.0000 0.0000 0.2929 0.0462 0.0000 0.0000 0.0000 0.0000 0.5530 -0.2629 -0.1239 0.0311 59. (0.00011) RY ( 6) C 1 s( 0.00%)p 1.00( 8.64%)d10.57( 91.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0304 -0.1808 0.1918 0.1265 0.0000 0.0000 -0.0793 -0.2719 0.8180 -0.4053 0.0000 0.0000 0.0000 0.0000 60. (0.00006) RY ( 7) C 1 s( 26.88%)p 2.20( 59.04%)d 0.52( 14.08%) 61. (0.00003) RY ( 8) C 1 s( 8.58%)p 2.36( 20.25%)d 8.29( 71.16%) 62. (0.00001) RY ( 9) C 1 s( 11.59%)p 3.35( 38.78%)d 4.28( 49.63%) 63. (0.00001) RY (10) C 1 s( 21.11%)p 2.45( 51.66%)d 1.29( 27.23%) 64. (0.00001) RY (11) C 1 s( 0.00%)p 1.00( 26.61%)d 2.76( 73.39%) 65. (0.00001) RY (12) C 1 s( 55.78%)p 0.49( 27.16%)d 0.31( 17.06%) 66. (0.00000) RY (13) C 1 s( 0.00%)p 1.00( 90.62%)d 0.10( 9.38%) 67. (0.00000) RY (14) C 1 s( 7.90%)p10.16( 80.20%)d 1.51( 11.90%) 68. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 69. (0.00000) RY (16) C 1 s( 58.72%)p 0.18( 10.53%)d 0.52( 30.75%) 70. (0.00000) RY (17) C 1 s( 23.77%)p 0.40( 9.47%)d 2.81( 66.76%) 71. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 12.17%)d 7.22( 87.83%) 72. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 73. (0.00000) RY (20) C 1 s( 15.11%)p 5.12( 77.34%)d 0.50( 7.55%) 74. (0.00000) RY (21) C 1 s( 13.06%)p 0.59( 7.65%)d 6.07( 79.29%) 75. (0.00000) RY (22) C 1 s( 5.88%)p 0.69( 4.06%)d15.31( 90.06%) 76. (0.01524) RY ( 1) C 2 s( 13.32%)p 6.48( 86.27%)d 0.03( 0.41%) 0.0000 0.0497 0.3612 -0.0151 -0.0031 -0.0307 0.7509 -0.0002 -0.0095 0.0413 -0.5441 0.0067 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0516 -0.0309 0.0000 0.0000 0.0000 0.0000 0.0031 0.0181 -0.0035 -0.0125 77. (0.00394) RY ( 2) C 2 s( 1.65%)p33.33( 55.11%)d26.15( 43.24%) 0.0000 0.0175 -0.0129 0.1267 -0.0012 0.0062 -0.4233 -0.0461 -0.0216 0.0195 -0.5878 -0.1113 -0.1051 0.0000 0.0000 0.0000 0.0000 -0.0902 -0.0147 0.0000 0.0000 0.0000 0.0000 -0.6427 0.0800 0.0307 0.0601 78. (0.00191) RY ( 3) C 2 s( 12.02%)p 3.77( 45.28%)d 3.55( 42.70%) 0.0000 0.0119 0.3305 -0.1036 -0.0094 -0.0224 -0.4721 0.1706 -0.0093 -0.0055 -0.4242 0.0991 0.1022 0.0000 0.0000 0.0000 0.0000 0.0322 -0.1474 0.0000 0.0000 0.0000 0.0000 0.5981 -0.2154 0.0100 -0.0046 79. (0.00191) RY ( 4) C 2 s( 0.00%)p 1.00( 25.14%)d 2.98( 74.86%) 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 0.0527 0.4713 -0.0326 -0.1597 0.0000 0.0000 0.5114 0.1167 -0.6211 -0.2960 0.0000 0.0000 0.0000 0.0000 80. (0.00074) RY ( 5) C 2 s( 13.56%)p 1.56( 21.19%)d 4.81( 65.26%) 0.0000 -0.0030 0.3654 0.0437 -0.0112 -0.0228 -0.0093 0.2110 -0.0298 0.0213 0.2521 -0.3122 0.0663 0.0000 0.0000 0.0000 0.0000 0.2191 -0.7352 0.0000 0.0000 0.0000 0.0000 -0.1843 0.1502 0.0869 0.0042 81. (0.00038) RY ( 6) C 2 s( 0.00%)p 1.00( 28.72%)d 2.48( 71.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.5201 -0.1048 -0.0756 0.0000 0.0000 0.4194 -0.1335 0.7190 0.0449 0.0000 0.0000 0.0000 0.0000 82. (0.00035) RY ( 7) C 2 s( 17.50%)p 1.50( 26.28%)d 3.21( 56.22%) 0.0000 0.0117 -0.2810 0.3094 0.0126 0.0009 0.0178 -0.1261 0.1531 -0.0064 -0.1719 -0.2542 0.3591 0.0000 0.0000 0.0000 0.0000 0.0629 -0.0003 0.0000 0.0000 0.0000 0.0000 0.3031 0.5229 0.2627 0.3521 83. (0.00021) RY ( 8) C 2 s( 9.79%)p 1.52( 14.93%)d 7.69( 75.29%) 0.0000 0.0001 0.3000 0.0239 -0.0854 0.0092 -0.0256 -0.1503 -0.0314 -0.0048 0.2063 0.2295 0.1724 0.0000 0.0000 0.0000 0.0000 -0.5981 -0.0392 0.0000 0.0000 0.0000 0.0000 -0.1064 -0.1775 0.4005 0.4364 84. (0.00018) RY ( 9) C 2 s( 23.36%)p 0.54( 12.59%)d 2.74( 64.05%) 0.0000 -0.0062 0.4814 0.0214 -0.0360 -0.0176 -0.0806 0.2619 -0.0662 0.0155 0.1395 -0.0231 -0.1610 0.0000 0.0000 0.0000 0.0000 0.4028 0.5737 0.0000 0.0000 0.0000 0.0000 -0.0774 0.2139 0.2119 0.2291 85. (0.00008) RY (10) C 2 s( 11.61%)p 7.19( 83.42%)d 0.43( 4.97%) 86. (0.00007) RY (11) C 2 s( 0.00%)p 1.00( 32.02%)d 2.12( 67.98%) 87. (0.00004) RY (12) C 2 s( 56.47%)p 0.48( 27.17%)d 0.29( 16.36%) 88. (0.00001) RY (13) C 2 s( 20.20%)p 2.46( 49.64%)d 1.49( 30.16%) 89. (0.00001) RY (14) C 2 s( 0.00%)p 1.00( 16.00%)d 5.25( 84.00%) 90. (0.00001) RY (15) C 2 s( 6.81%)p 9.47( 64.50%)d 4.21( 28.69%) 91. (0.00000) RY (16) C 2 s( 17.87%)p 2.27( 40.52%)d 2.33( 41.61%) 92. (0.00000) RY (17) C 2 s( 8.10%)p 7.06( 57.19%)d 4.28( 34.71%) 93. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 94. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 98.80%)d 0.01( 1.20%) 95. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 96. (0.00000) RY (21) C 2 s( 24.08%)p 0.30( 7.20%)d 2.85( 68.72%) 97. (0.00000) RY (22) C 2 s( 63.82%)p 0.14( 8.78%)d 0.43( 27.40%) 98. (0.00709) RY ( 1) C 3 s( 1.38%)p64.08( 88.45%)d 7.37( 10.17%) 0.0000 0.0000 0.1172 0.0077 0.0000 0.0075 -0.0533 -0.0168 0.0085 0.0155 -0.9371 0.0505 -0.0163 0.0000 0.0000 0.0000 0.0000 0.1353 -0.1196 0.0000 0.0000 0.0000 0.0000 -0.1570 0.1817 0.1035 -0.0270 99. (0.00452) RY ( 2) C 3 s( 2.12%)p40.19( 85.29%)d 5.93( 12.59%) 0.0000 -0.0001 0.1256 -0.0729 0.0114 0.0167 0.9164 -0.1061 -0.0128 -0.0123 -0.0199 -0.0252 0.0155 0.0000 0.0000 0.0000 0.0000 0.2638 -0.1601 0.0000 0.0000 0.0000 0.0000 0.1356 -0.1085 0.0224 0.0059 100. (0.00105) RY ( 3) C 3 s( 0.00%)p 1.00( 92.37%)d 0.08( 7.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9274 -0.2353 -0.0909 0.0000 0.0000 0.1811 -0.0955 0.1439 -0.1167 0.0000 0.0000 0.0000 0.0000 101. (0.00092) RY ( 4) C 3 s( 64.41%)p 0.24( 15.61%)d 0.31( 19.98%) 0.0000 0.0070 0.8007 -0.0503 -0.0185 -0.0034 -0.1398 0.2603 0.0755 -0.0148 0.2386 0.0461 0.0616 0.0000 0.0000 0.0000 0.0000 0.3410 -0.0459 0.0000 0.0000 0.0000 0.0000 -0.1574 0.1985 0.1298 0.0189 102. (0.00066) RY ( 5) C 3 s( 19.75%)p 0.40( 7.96%)d 3.66( 72.29%) 0.0000 0.0093 0.4209 0.1294 -0.0589 -0.0007 -0.0361 -0.0706 -0.0626 0.0008 -0.1565 0.0715 0.1994 0.0000 0.0000 0.0000 0.0000 -0.4607 0.0833 0.0000 0.0000 0.0000 0.0000 0.6818 -0.1700 0.0856 -0.0519 103. (0.00055) RY ( 6) C 3 s( 0.00%)p 1.00( 1.08%)d91.42( 98.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0577 0.0786 0.0344 0.0000 0.0000 0.7480 0.5805 -0.2116 -0.2190 0.0000 0.0000 0.0000 0.0000 104. (0.00049) RY ( 7) C 3 s( 5.27%)p 6.00( 31.63%)d11.96( 63.10%) 0.0000 -0.0011 0.2295 -0.0062 0.0053 0.0043 0.2013 -0.4635 0.1317 -0.0086 0.0449 -0.1140 0.1688 0.0000 0.0000 0.0000 0.0000 -0.5208 0.2110 0.0000 0.0000 0.0000 0.0000 -0.5077 0.2388 -0.0119 0.0174 105. (0.00023) RY ( 8) C 3 s( 0.00%)p 1.00( 6.82%)d13.67( 93.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 -0.1411 -0.1833 -0.1209 0.0000 0.0000 0.1340 0.2854 0.8411 0.3535 0.0000 0.0000 0.0000 0.0000 106. (0.00022) RY ( 9) C 3 s( 2.28%)p30.13( 68.74%)d12.70( 28.98%) 0.0000 -0.0026 0.1109 0.0995 -0.0250 -0.0103 -0.2298 -0.5869 -0.4288 0.0025 0.0912 -0.3071 -0.0592 0.0000 0.0000 0.0000 0.0000 0.1731 -0.5015 0.0000 0.0000 0.0000 0.0000 0.0573 0.0048 -0.0708 0.0040 107. (0.00012) RY (10) C 3 s( 8.78%)p 2.17( 19.02%)d 8.22( 72.20%) 0.0000 0.0233 -0.0587 0.2606 0.1262 -0.0048 0.0038 -0.1574 -0.0533 -0.0067 0.1015 0.3212 -0.2214 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0293 0.0000 0.0000 0.0000 0.0000 -0.1353 -0.1748 0.7991 -0.1829 108. (0.00011) RY (11) C 3 s( 0.85%)p67.68( 57.37%)d49.29( 41.78%) 0.0000 0.0037 -0.0162 0.0344 0.0838 -0.0113 0.1305 0.5546 -0.4264 0.0024 0.0033 -0.2106 0.1506 0.0000 0.0000 0.0000 0.0000 -0.4165 -0.4191 0.0000 0.0000 0.0000 0.0000 -0.2375 -0.0266 0.1025 -0.0322 109. (0.00006) RY (12) C 3 s( 1.50%)p42.31( 63.27%)d23.56( 35.23%) 110. (0.00004) RY (13) C 3 s( 15.40%)p 3.51( 54.04%)d 1.98( 30.56%) 111. (0.00003) RY (14) C 3 s( 0.00%)p 1.00( 27.06%)d 2.70( 72.94%) 112. (0.00001) RY (15) C 3 s( 63.62%)p 0.16( 10.14%)d 0.41( 26.24%) 113. (0.00001) RY (16) C 3 s( 2.97%)p16.81( 49.97%)d15.83( 47.06%) 114. (0.00000) RY (17) C 3 s( 24.07%)p 1.66( 39.88%)d 1.50( 36.04%) 115. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 73.38%)d 0.36( 26.62%) 116. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 96.23%)d 0.04( 3.77%) 117. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 3.08%)d31.52( 96.92%) 118. (0.00000) RY (21) C 3 s( 79.76%)p 0.05( 3.86%)d 0.21( 16.38%) 119. (0.00000) RY (22) C 3 s( 7.92%)p 0.62( 4.89%)d11.01( 87.19%) 120. (0.00691) RY ( 1) C 4 s( 0.32%)p99.99( 89.41%)d31.67( 10.27%) 0.0000 0.0190 -0.0018 0.0503 -0.0186 0.0189 -0.5242 -0.0097 -0.0206 -0.0179 0.7855 -0.0171 0.0274 0.0000 0.0000 0.0000 0.0000 0.1921 -0.2448 0.0000 0.0000 0.0000 0.0000 -0.0449 0.0299 -0.0489 0.0234 121. (0.00249) RY ( 2) C 4 s( 0.23%)p99.99( 91.14%)d38.07( 8.64%) 0.0000 -0.0111 0.0411 -0.0185 -0.0106 0.0196 0.7386 0.1497 -0.0366 0.0282 0.5742 0.0745 -0.0759 0.0000 0.0000 0.0000 0.0000 -0.1732 0.1175 0.0000 0.0000 0.0000 0.0000 -0.0924 0.1547 0.0916 -0.0412 122. (0.00107) RY ( 3) C 4 s( 0.00%)p 1.00( 82.40%)d 0.21( 17.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.8176 -0.3857 0.0817 0.0000 0.0000 -0.3709 -0.0981 -0.0042 -0.1695 0.0000 0.0000 0.0000 0.0000 123. (0.00060) RY ( 4) C 4 s( 51.98%)p 0.11( 5.76%)d 0.81( 42.26%) 0.0000 0.0022 0.7173 -0.0729 0.0027 0.0043 0.1897 -0.0739 -0.1077 -0.0093 -0.0487 0.0202 0.0411 0.0000 0.0000 0.0000 0.0000 0.6086 -0.1431 0.0000 0.0000 0.0000 0.0000 0.1332 -0.0614 0.0838 -0.0565 124. (0.00040) RY ( 5) C 4 s( 0.00%)p 1.00( 8.40%)d10.90( 91.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.2739 0.0829 0.0444 0.0000 0.0000 0.2939 0.3597 0.7878 0.2821 0.0000 0.0000 0.0000 0.0000 125. (0.00031) RY ( 6) C 4 s( 1.04%)p25.37( 26.29%)d70.14( 72.67%) 0.0000 0.0015 0.0161 0.0994 0.0149 0.0007 -0.0212 0.0934 0.3566 0.0051 -0.1290 0.0784 0.3221 0.0000 0.0000 0.0000 0.0000 0.2107 -0.0258 0.0000 0.0000 0.0000 0.0000 -0.6285 0.5291 0.0721 -0.0394 126. (0.00023) RY ( 7) C 4 s( 22.86%)p 1.67( 38.07%)d 1.71( 39.08%) 0.0000 0.0116 0.4750 -0.0514 0.0132 0.0058 -0.1693 -0.1113 0.3012 -0.0251 0.1113 -0.0501 0.4830 0.0000 0.0000 0.0000 0.0000 -0.4868 0.3039 0.0000 0.0000 0.0000 0.0000 0.2330 0.0182 0.0793 -0.0237 127. (0.00012) RY ( 8) C 4 s( 2.69%)p13.40( 36.06%)d22.77( 61.25%) 0.0000 0.0247 -0.0702 0.1160 0.0889 0.0143 0.0594 -0.4361 0.3644 0.0049 0.0324 -0.0274 -0.1789 0.0000 0.0000 0.0000 0.0000 -0.0583 -0.2380 0.0000 0.0000 0.0000 0.0000 -0.1418 -0.3249 0.6135 -0.2246 128. (0.00010) RY ( 9) C 4 s( 0.66%)p99.99( 68.14%)d47.48( 31.20%) 129. (0.00004) RY (10) C 4 s( 22.85%)p 1.69( 38.57%)d 1.69( 38.59%) 130. (0.00003) RY (11) C 4 s( 0.00%)p 1.00( 46.61%)d 1.15( 53.39%) 131. (0.00001) RY (12) C 4 s( 9.97%)p 2.17( 21.64%)d 6.86( 68.39%) 132. (0.00001) RY (13) C 4 s( 47.92%)p 0.53( 25.47%)d 0.56( 26.61%) 133. (0.00001) RY (14) C 4 s( 0.00%)p 1.00( 6.68%)d13.97( 93.32%) 134. (0.00001) RY (15) C 4 s( 47.05%)p 0.27( 12.82%)d 0.85( 40.13%) 135. (0.00000) RY (16) C 4 s( 25.84%)p 2.05( 52.95%)d 0.82( 21.22%) 136. (0.00000) RY (17) C 4 s( 17.77%)p 2.85( 50.58%)d 1.78( 31.64%) 137. (0.00000) RY (18) C 4 s( 46.44%)p 0.72( 33.61%)d 0.43( 19.95%) 138. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 29.21%)d 2.42( 70.79%) 139. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 29.51%)d 2.39( 70.49%) 140. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 97.25%)d 0.03( 2.75%) 141. (0.00000) RY (22) C 4 s( 2.54%)p 3.79( 9.62%)d34.60( 87.85%) 142. (0.00599) RY ( 1) C 5 s( 0.13%)p99.99( 85.96%)d99.99( 13.91%) 0.0000 0.0221 0.0058 0.0258 -0.0083 0.0281 0.8831 -0.0014 -0.0491 0.0085 0.2746 -0.0238 -0.0223 0.0000 0.0000 0.0000 0.0000 -0.1124 0.1534 0.0000 0.0000 0.0000 0.0000 -0.1971 0.2365 -0.0819 0.0380 143. (0.00150) RY ( 2) C 5 s( 0.01%)p 1.00( 97.78%)d 0.02( 2.21%) 0.0000 0.0012 0.0062 -0.0050 -0.0038 0.0137 -0.2959 0.0305 -0.0628 -0.0424 0.8738 -0.2797 0.2040 0.0000 0.0000 0.0000 0.0000 0.0248 -0.0953 0.0000 0.0000 0.0000 0.0000 -0.0775 0.0796 0.0040 -0.0038 144. (0.00087) RY ( 3) C 5 s( 0.00%)p 1.00( 86.74%)d 0.15( 13.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.8466 0.3768 -0.0924 0.0000 0.0000 0.3391 -0.0539 0.1151 -0.0380 0.0000 0.0000 0.0000 0.0000 145. (0.00053) RY ( 4) C 5 s( 35.83%)p 0.23( 8.08%)d 1.57( 56.09%) 0.0000 0.0034 0.5972 -0.0298 -0.0291 0.0035 -0.1914 -0.0593 -0.0605 0.0031 -0.1482 -0.1059 -0.0613 0.0000 0.0000 0.0000 0.0000 -0.3547 0.0538 0.0000 0.0000 0.0000 0.0000 -0.5998 0.2066 0.1539 -0.0775 146. (0.00042) RY ( 5) C 5 s( 0.00%)p 1.00( 2.15%)d45.58( 97.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0649 0.1290 0.0234 0.0000 0.0000 -0.2178 -0.1453 0.8132 0.4987 0.0000 0.0000 0.0000 0.0000 147. (0.00037) RY ( 6) C 5 s( 2.55%)p10.74( 27.34%)d27.54( 70.11%) 0.0000 0.0009 0.1544 -0.0402 -0.0027 0.0047 -0.0347 -0.0325 -0.1361 -0.0020 0.1397 0.3464 0.3363 0.0000 0.0000 0.0000 0.0000 -0.4102 0.5892 0.0000 0.0000 0.0000 0.0000 0.2393 -0.3557 0.0391 -0.0199 148. (0.00010) RY ( 7) C 5 s( 4.39%)p 4.57( 20.03%)d17.23( 75.58%) 149. (0.00004) RY ( 8) C 5 s( 9.48%)p 8.84( 83.87%)d 0.70( 6.64%) 150. (0.00004) RY ( 9) C 5 s( 38.47%)p 0.49( 18.74%)d 1.11( 42.78%) 151. (0.00001) RY (10) C 5 s( 27.61%)p 2.02( 55.69%)d 0.60( 16.70%) 152. (0.00001) RY (11) C 5 s( 12.59%)p 1.79( 22.50%)d 5.16( 64.91%) 153. (0.00001) RY (12) C 5 s( 6.51%)p 0.91( 5.95%)d13.44( 87.54%) 154. (0.00001) RY (13) C 5 s( 0.00%)p 1.00( 32.61%)d 2.07( 67.39%) 155. (0.00000) RY (14) C 5 s( 0.00%)p 1.00( 62.96%)d 0.59( 37.04%) 156. (0.00000) RY (15) C 5 s( 35.11%)p 1.27( 44.74%)d 0.57( 20.15%) 157. (0.00000) RY (16) C 5 s( 18.84%)p 2.42( 45.64%)d 1.89( 35.52%) 158. (0.00000) RY (17) C 5 s( 0.00%)p 1.00( 22.38%)d 3.47( 77.62%) 159. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 2.56%)d38.10( 97.44%) 160. (0.00000) RY (19) C 5 s( 30.16%)p 0.50( 15.04%)d 1.82( 54.80%) 161. (0.00000) RY (20) C 5 s( 30.57%)p 1.57( 47.93%)d 0.70( 21.49%) 162. (0.00000) RY (21) C 5 s( 47.90%)p 0.43( 20.80%)d 0.65( 31.29%) 163. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 90.65%)d 0.10( 9.35%) 164. (0.00591) RY ( 1) C 6 s( 0.15%)p99.99( 86.51%)d90.83( 13.35%) 0.0000 -0.0215 0.0298 -0.0032 0.0105 -0.0058 -0.1996 0.0321 0.0124 -0.0279 -0.9057 0.0212 0.0498 0.0000 0.0000 0.0000 0.0000 0.0832 -0.1231 0.0000 0.0000 0.0000 0.0000 -0.1971 0.2534 0.0825 -0.0391 165. (0.00142) RY ( 2) C 6 s( 0.04%)p99.99( 98.21%)d48.61( 1.75%) 0.0000 0.0001 0.0049 0.0177 -0.0048 -0.0442 0.9102 -0.2185 0.2316 0.0096 -0.2173 0.0237 -0.0502 0.0000 0.0000 0.0000 0.0000 0.0408 -0.0995 0.0000 0.0000 0.0000 0.0000 0.0447 -0.0626 0.0014 0.0019 166. (0.00092) RY ( 3) C 6 s( 0.00%)p 1.00( 85.57%)d 0.17( 14.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.8451 0.3573 -0.1175 0.0000 0.0000 0.1856 0.0345 0.3205 -0.0770 0.0000 0.0000 0.0000 0.0000 167. (0.00062) RY ( 4) C 6 s( 40.30%)p 0.15( 6.21%)d 1.33( 53.49%) 0.0000 0.0040 0.6289 -0.0859 0.0121 0.0021 -0.0783 -0.0668 -0.0387 0.0059 -0.1862 -0.0972 -0.0763 0.0000 0.0000 0.0000 0.0000 -0.2699 0.0827 0.0000 0.0000 0.0000 0.0000 0.6150 -0.2212 0.1442 -0.0850 168. (0.00044) RY ( 5) C 6 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0946 -0.0004 0.0125 0.0000 0.0000 0.7849 0.5401 -0.2771 -0.0792 0.0000 0.0000 0.0000 0.0000 169. (0.00036) RY ( 6) C 6 s( 0.15%)p99.99( 30.01%)d99.99( 69.84%) 0.0000 -0.0007 -0.0178 0.0327 -0.0094 0.0037 -0.1334 -0.4200 -0.3004 -0.0016 0.0248 0.0921 0.0813 0.0000 0.0000 0.0000 0.0000 0.4176 -0.6430 0.0000 0.0000 0.0000 0.0000 0.1421 -0.2996 -0.0201 0.0132 170. (0.00009) RY ( 7) C 6 s( 7.81%)p 2.51( 19.61%)d 9.29( 72.58%) 171. (0.00003) RY ( 8) C 6 s( 43.10%)p 0.61( 26.21%)d 0.71( 30.68%) 172. (0.00002) RY ( 9) C 6 s( 2.55%)p34.89( 89.00%)d 3.31( 8.45%) 173. (0.00001) RY (10) C 6 s( 15.46%)p 2.09( 32.39%)d 3.37( 52.14%) 174. (0.00001) RY (11) C 6 s( 2.02%)p 3.51( 7.09%)d45.03( 90.89%) 175. (0.00000) RY (12) C 6 s( 41.45%)p 0.81( 33.76%)d 0.60( 24.78%) 176. (0.00000) RY (13) C 6 s( 20.80%)p 2.05( 42.54%)d 1.76( 36.65%) 177. (0.00000) RY (14) C 6 s( 0.00%)p 1.00( 79.07%)d 0.26( 20.93%) 178. (0.00000) RY (15) C 6 s( 0.00%)p 1.00( 95.05%)d 0.05( 4.95%) 179. (0.00000) RY (16) C 6 s( 23.11%)p 2.14( 49.51%)d 1.18( 27.38%) 180. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 12.22%)d 7.18( 87.78%) 181. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 23.67%)d 3.22( 76.33%) 182. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 3.55%)d27.17( 96.45%) 183. (0.00000) RY (20) C 6 s( 14.67%)p 2.21( 32.39%)d 3.61( 52.94%) 184. (0.00000) RY (21) C 6 s( 3.56%)p12.39( 44.09%)d14.71( 52.35%) 185. (0.00000) RY (22) C 6 s( 84.98%)p 0.03( 2.58%)d 0.15( 12.44%) 186. (0.00624) RY ( 1) C 7 s( 0.12%)p99.99( 86.52%)d99.99( 13.37%) 0.0000 0.0217 -0.0031 0.0194 -0.0175 -0.0203 -0.6936 0.0065 0.0318 0.0211 0.6169 -0.0081 -0.0397 0.0000 0.0000 0.0000 0.0000 0.2159 -0.2779 0.0000 0.0000 0.0000 0.0000 -0.0240 0.0250 -0.0830 0.0411 187. (0.00152) RY ( 2) C 7 s( 0.23%)p99.99( 98.37%)d 6.16( 1.40%) 0.0000 -0.0025 0.0410 0.0241 0.0023 0.0293 -0.6208 0.1876 -0.1336 0.0325 -0.6909 0.2134 -0.1430 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0245 -0.1138 -0.0037 0.0059 188. (0.00102) RY ( 3) C 7 s( 0.00%)p 1.00( 88.52%)d 0.13( 11.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.8722 0.3400 -0.0933 0.0000 0.0000 -0.2153 0.0650 0.2530 -0.0156 0.0000 0.0000 0.0000 0.0000 189. (0.00057) RY ( 4) C 7 s( 42.39%)p 0.14( 6.07%)d 1.22( 51.54%) 0.0000 0.0034 0.6485 -0.0582 0.0042 -0.0036 0.1410 0.0189 0.0475 0.0050 -0.1502 -0.1003 -0.0744 0.0000 0.0000 0.0000 0.0000 0.6580 -0.1974 0.0000 0.0000 0.0000 0.0000 -0.0875 0.1156 0.1330 -0.0690 190. (0.00041) RY ( 5) C 7 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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 0.0100 -0.0060 0.0188 -0.0144 0.0000 0.0000 0.6835 0.3004 0.5197 0.4146 0.0000 0.0000 0.0000 0.0000 191. (0.00028) RY ( 6) C 7 s( 1.42%)p18.33( 26.04%)d51.04( 72.54%) 0.0000 -0.0007 0.1143 -0.0046 0.0335 -0.0046 0.0801 0.1635 0.2977 -0.0036 0.0835 0.2595 0.2536 0.0000 0.0000 0.0000 0.0000 0.1022 -0.0439 0.0000 0.0000 0.0000 0.0000 0.3918 -0.7479 -0.0075 -0.0025 192. (0.00011) RY ( 7) C 7 s( 5.09%)p 4.23( 21.54%)d14.42( 73.37%) 0.0000 -0.0296 0.2039 0.0695 -0.0600 0.0013 0.0601 -0.0743 0.1784 -0.0102 0.0423 0.3664 -0.1959 0.0000 0.0000 0.0000 0.0000 0.0649 0.3118 0.0000 0.0000 0.0000 0.0000 -0.1210 0.0880 -0.7171 0.3092 193. (0.00004) RY ( 8) C 7 s( 29.81%)p 0.87( 25.81%)d 1.49( 44.38%) 194. (0.00003) RY ( 9) C 7 s( 12.91%)p 5.79( 74.78%)d 0.95( 12.32%) 195. (0.00001) RY (10) C 7 s( 10.83%)p 4.94( 53.45%)d 3.30( 35.72%) 196. (0.00001) RY (11) C 7 s( 18.37%)p 1.71( 31.41%)d 2.73( 50.22%) 197. (0.00001) RY (12) C 7 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 198. (0.00001) RY (13) C 7 s( 14.78%)p 1.81( 26.81%)d 3.95( 58.41%) 199. (0.00000) RY (14) C 7 s( 0.00%)p 1.00( 83.59%)d 0.20( 16.41%) 200. (0.00000) RY (15) C 7 s( 54.12%)p 0.24( 13.12%)d 0.61( 32.76%) 201. (0.00000) RY (16) C 7 s( 26.99%)p 1.90( 51.29%)d 0.81( 21.73%) 202. (0.00000) RY (17) C 7 s( 46.07%)p 0.60( 27.86%)d 0.57( 26.08%) 203. (0.00000) RY (18) C 7 s( 29.70%)p 1.80( 53.44%)d 0.57( 16.86%) 204. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 12.99%)d 6.70( 87.01%) 205. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 93.37%)d 0.07( 6.63%) 206. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 7.11%)d13.06( 92.89%) 207. (0.00000) RY (22) C 7 s( 7.34%)p 0.49( 3.59%)d12.13( 89.07%) 208. (0.00547) RY ( 1) C 8 s( 0.40%)p99.99( 87.07%)d31.57( 12.54%) 0.0000 0.0197 -0.0086 0.0582 -0.0109 -0.0214 0.8857 0.0333 0.0492 -0.0131 0.2824 -0.0295 0.0386 0.0000 0.0000 0.0000 0.0000 -0.1074 0.1651 0.0000 0.0000 0.0000 0.0000 -0.1741 0.2268 -0.0623 0.0305 209. (0.00139) RY ( 2) C 8 s( 1.25%)p72.58( 90.77%)d 6.38( 7.98%) 0.0000 0.0107 0.1000 -0.0454 -0.0180 0.0124 0.2114 0.0437 -0.0302 -0.0312 -0.8830 -0.2266 0.1674 0.0000 0.0000 0.0000 0.0000 -0.1573 0.1985 0.0000 0.0000 0.0000 0.0000 -0.0878 -0.0731 -0.0461 0.0210 210. (0.00124) RY ( 3) C 8 s( 0.00%)p 1.00( 85.25%)d 0.17( 14.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.8299 -0.3856 0.1229 0.0000 0.0000 0.3450 -0.0218 -0.0680 -0.1530 0.0000 0.0000 0.0000 0.0000 211. (0.00057) RY ( 4) C 8 s( 33.13%)p 0.42( 13.76%)d 1.60( 53.11%) 0.0000 -0.0016 0.5730 -0.0549 0.0029 -0.0068 -0.2574 0.1195 0.1306 0.0019 0.1519 0.0048 -0.1298 0.0000 0.0000 0.0000 0.0000 -0.5076 0.1999 0.0000 0.0000 0.0000 0.0000 -0.4688 0.1003 0.0443 -0.0411 212. (0.00057) RY ( 5) C 8 s( 0.00%)p 1.00( 10.86%)d 8.20( 89.14%) 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 -0.0084 0.2533 0.1953 0.0789 0.0000 0.0000 -0.0882 -0.1416 0.8424 0.3923 0.0000 0.0000 0.0000 0.0000 213. (0.00034) RY ( 6) C 8 s( 4.93%)p 6.68( 32.93%)d12.61( 62.14%) 0.0000 0.0044 0.2034 0.0887 -0.0041 -0.0036 -0.0139 -0.0735 -0.1145 -0.0021 -0.0982 0.2161 0.5042 0.0000 0.0000 0.0000 0.0000 0.3200 -0.4465 0.0000 0.0000 0.0000 0.0000 -0.4168 0.3452 0.1471 -0.0715 214. (0.00018) RY ( 7) C 8 s( 15.80%)p 2.10( 33.19%)d 3.23( 51.01%) 0.0000 -0.0152 0.3944 0.0314 -0.0349 -0.0032 0.1099 0.0692 0.1626 -0.0184 -0.0364 0.5070 0.1727 0.0000 0.0000 0.0000 0.0000 -0.0945 -0.1752 0.0000 0.0000 0.0000 0.0000 0.3430 -0.2107 -0.5214 0.1913 215. (0.00012) RY ( 8) C 8 s( 14.20%)p 3.04( 43.11%)d 3.01( 42.69%) 0.0000 0.0238 0.3293 0.1378 0.1182 -0.0191 0.0761 0.4514 -0.3251 -0.0069 0.1388 -0.0778 0.3003 0.0000 0.0000 0.0000 0.0000 0.0449 0.1547 0.0000 0.0000 0.0000 0.0000 0.3592 -0.2196 0.4326 -0.1913 216. (0.00008) RY ( 9) C 8 s( 3.41%)p17.91( 61.13%)d10.39( 35.46%) 217. (0.00004) RY (10) C 8 s( 10.92%)p 4.27( 46.63%)d 3.89( 42.45%) 218. (0.00003) RY (11) C 8 s( 0.00%)p 1.00( 16.05%)d 5.23( 83.95%) 219. (0.00002) RY (12) C 8 s( 3.07%)p11.06( 34.00%)d20.48( 62.93%) 220. (0.00002) RY (13) C 8 s( 17.81%)p 1.21( 21.54%)d 3.40( 60.64%) 221. (0.00001) RY (14) C 8 s( 16.03%)p 3.54( 56.74%)d 1.70( 27.23%) 222. (0.00001) RY (15) C 8 s( 0.00%)p 1.00( 18.22%)d 4.49( 81.78%) 223. (0.00000) RY (16) C 8 s( 44.67%)p 0.21( 9.16%)d 1.03( 46.17%) 224. (0.00000) RY (17) C 8 s( 49.02%)p 0.48( 23.59%)d 0.56( 27.39%) 225. (0.00000) RY (18) C 8 s( 76.08%)p 0.24( 18.16%)d 0.08( 5.76%) 226. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 96.43%)d 0.04( 3.57%) 227. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 72.81%)d 0.37( 27.19%) 228. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 229. (0.00000) RY (22) C 8 s( 9.43%)p 3.01( 28.33%)d 6.60( 62.24%) 230. (0.00061) RY ( 1) H 9 s( 89.21%)p 0.12( 10.79%) 0.0089 0.9429 -0.0537 0.3131 0.0996 0.0000 231. (0.00018) RY ( 2) H 9 s( 75.41%)p 0.33( 24.59%) -0.0124 0.2206 0.8398 -0.4653 -0.1714 0.0000 232. (0.00009) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 233. (0.00008) RY ( 4) H 9 s( 2.09%)p46.75( 97.91%) 234. (0.00002) RY ( 5) H 9 s( 33.36%)p 2.00( 66.64%) 235. (0.00067) RY ( 1) H 10 s( 88.55%)p 0.13( 11.45%) 0.0083 0.9402 -0.0384 0.2308 -0.2475 0.0000 236. (0.00015) RY ( 2) H 10 s( 62.87%)p 0.59( 37.13%) -0.0141 0.2460 0.7536 -0.4943 0.3564 0.0000 237. (0.00008) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 238. (0.00007) RY ( 4) H 10 s( 0.34%)p99.99( 99.66%) 239. (0.00002) RY ( 5) H 10 s( 48.30%)p 1.07( 51.70%) 240. (0.00066) RY ( 1) H 11 s( 85.37%)p 0.17( 14.63%) 0.0096 0.9229 -0.0431 -0.0694 -0.3762 0.0000 241. (0.00014) RY ( 2) H 11 s( 63.49%)p 0.58( 36.51%) -0.0146 0.2841 0.7443 0.1685 0.5803 0.0000 242. (0.00007) RY ( 3) H 11 s( 0.00%)p 1.00(100.00%) 243. (0.00007) RY ( 4) H 11 s( 0.13%)p99.99( 99.87%) 244. (0.00002) RY ( 5) H 11 s( 51.08%)p 0.96( 48.92%) 245. (0.00072) RY ( 1) H 12 s( 87.72%)p 0.14( 12.28%) 0.0089 0.9356 -0.0405 -0.3307 -0.1162 0.0000 246. (0.00016) RY ( 2) H 12 s( 66.11%)p 0.51( 33.89%) -0.0137 0.2458 0.7749 0.5789 0.0610 0.0000 247. (0.00008) RY ( 3) H 12 s( 0.65%)p99.99( 99.35%) 248. (0.00007) RY ( 4) H 12 s( 0.00%)p 1.00(100.00%) 249. (0.00002) RY ( 5) H 12 s( 45.58%)p 1.19( 54.42%) 250. (0.00069) RY ( 1) H 13 s( 95.51%)p 0.05( 4.49%) 0.0063 0.9761 -0.0481 -0.0833 0.1949 0.0000 251. (0.00030) RY ( 2) H 13 s( 64.73%)p 0.54( 35.27%) -0.0132 0.1431 0.7916 0.5114 -0.3020 0.0000 252. (0.00008) RY ( 3) H 13 s( 3.79%)p25.39( 96.21%) 253. (0.00006) RY ( 4) H 13 s( 0.00%)p 1.00(100.00%) 254. (0.00002) RY ( 5) H 13 s( 36.04%)p 1.77( 63.96%) 255. (0.00405) RY ( 1) O 14 s( 0.73%)p99.99( 98.03%)d 1.72( 1.25%) 0.0000 0.0007 0.0844 -0.0116 0.0020 -0.0072 0.6517 0.0598 -0.0015 -0.0168 0.7425 0.0163 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0104 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.0525 -0.0970 -0.0017 0.0008 256. (0.00099) RY ( 2) O 14 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0184 0.9808 0.1633 -0.0137 0.0000 0.0000 0.0227 -0.0618 0.0683 0.0434 0.0000 0.0000 0.0000 0.0000 257. (0.00045) RY ( 3) O 14 s( 11.07%)p 7.74( 85.67%)d 0.29( 3.26%) 0.0000 -0.0052 0.3326 -0.0069 0.0018 -0.0093 -0.5036 0.5052 0.0581 0.0021 0.3812 -0.4457 -0.0222 0.0000 0.0000 0.0000 0.0000 0.0104 0.0690 0.0000 0.0000 0.0000 0.0000 0.1299 -0.0145 -0.0911 0.0483 258. (0.00014) RY ( 4) O 14 s( 13.08%)p 0.88( 11.47%)d 5.77( 75.45%) 0.0000 0.0057 0.3459 -0.1034 0.0212 -0.0163 0.1267 0.0530 -0.0076 -0.0426 -0.1412 0.2700 0.0292 0.0000 0.0000 0.0000 0.0000 0.2929 -0.0716 0.0000 0.0000 0.0000 0.0000 0.7833 -0.2146 0.0574 -0.0259 259. (0.00006) RY ( 5) O 14 s( 47.94%)p 0.35( 16.98%)d 0.73( 35.09%) 260. (0.00004) RY ( 6) O 14 s( 0.00%)p 1.00( 23.19%)d 3.31( 76.81%) 261. (0.00003) RY ( 7) O 14 s( 3.18%)p24.34( 77.51%)d 6.06( 19.30%) 262. (0.00002) RY ( 8) O 14 s( 16.48%)p 1.72( 28.39%)d 3.34( 55.13%) 263. (0.00000) RY ( 9) O 14 s( 35.91%)p 0.16( 5.59%)d 1.63( 58.50%) 264. (0.00000) RY (10) O 14 s( 23.90%)p 2.13( 50.82%)d 1.06( 25.28%) 265. (0.00000) RY (11) O 14 s( 0.00%)p 1.00( 73.08%)d 0.37( 26.92%) 266. (0.00000) RY (12) O 14 s( 6.86%)p11.64( 79.90%)d 1.93( 13.24%) 267. (0.00000) RY (13) O 14 s( 18.17%)p 3.79( 68.90%)d 0.71( 12.93%) 268. (0.00000) RY (14) O 14 s( 59.95%)p 0.19( 11.26%)d 0.48( 28.79%) 269. (0.00000) RY (15) O 14 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 270. (0.00000) RY (16) O 14 s( 21.91%)p 0.19( 4.23%)d 3.37( 73.86%) 271. (0.00000) RY (17) O 14 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 272. (0.00000) RY (18) O 14 s( 0.00%)p 1.00( 1.13%)d87.50( 98.87%) 273. (0.00000) RY (19) O 14 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 274. (0.00000) RY (20) O 14 s( 33.06%)p 1.33( 43.94%)d 0.70( 23.00%) 275. (0.00000) RY (21) O 14 s( 2.93%)p 4.78( 14.01%)d28.31( 83.05%) 276. (0.00000) RY (22) O 14 s( 4.86%)p 0.83( 4.03%)d18.75( 91.11%) 277. (0.00115) RY ( 1) H 15 s( 98.48%)p 0.02( 1.52%) 0.0031 0.9924 -0.0022 0.0672 0.1032 0.0000 278. (0.00009) RY ( 2) H 15 s( 72.05%)p 0.39( 27.95%) 279. (0.00005) RY ( 3) H 15 s( 11.50%)p 7.69( 88.50%) 280. (0.00001) RY ( 4) H 15 s( 18.01%)p 4.55( 81.99%) 281. (0.00001) RY ( 5) H 15 s( 0.00%)p 1.00(100.00%) 282. (0.00062) RY ( 1) H 16 s( 99.34%)p 0.01( 0.66%) 0.0023 0.9967 -0.0001 0.0621 -0.0192 0.0487 283. (0.00007) RY ( 2) H 16 s( 32.62%)p 2.07( 67.38%) 284. (0.00005) RY ( 3) H 16 s( 47.53%)p 1.10( 52.47%) 285. (0.00003) RY ( 4) H 16 s( 0.86%)p99.99( 99.14%) 286. (0.00001) RY ( 5) H 16 s( 19.70%)p 4.08( 80.30%) 287. (0.00062) RY ( 1) H 17 s( 99.34%)p 0.01( 0.66%) 0.0023 0.9967 -0.0001 0.0621 -0.0192 -0.0487 288. (0.00007) RY ( 2) H 17 s( 32.62%)p 2.07( 67.38%) 289. (0.00005) RY ( 3) H 17 s( 47.53%)p 1.10( 52.47%) 290. (0.00003) RY ( 4) H 17 s( 0.86%)p99.99( 99.14%) 291. (0.00001) RY ( 5) H 17 s( 19.70%)p 4.08( 80.30%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 10. LP ( 1) O 14 -- -- 90.0 135.8 -- -- -- -- 11. LP ( 2) O 14 -- -- 90.0 228.1 -- -- -- -- 12. BD ( 1) C 1- C 2 90.0 197.6 -- -- -- 90.0 19.7 2.0 16. BD ( 1) C 2- C 3 90.0 259.0 90.0 258.0 1.0 90.0 77.8 1.2 18. BD ( 2) C 2- O 14 90.0 138.6 3.0 140.0 87.0 178.6 318.1 88.6 20. BD ( 1) C 3- C 8 90.0 316.8 90.0 318.9 2.1 90.0 135.5 1.4 21. BD ( 2) C 3- C 8 90.0 316.8 179.0 301.9 89.0 1.1 157.5 88.9 22. BD ( 1) C 4- C 5 90.0 257.1 90.0 254.8 2.2 90.0 79.3 2.2 23. BD ( 2) C 4- C 5 90.0 257.1 178.7 278.9 88.8 1.2 51.7 88.9 25. BD ( 1) C 5- C 6 90.0 317.1 90.0 314.8 2.3 90.0 139.3 2.3 27. BD ( 1) C 6- C 7 90.0 17.0 90.0 14.6 2.4 90.0 199.3 2.3 28. BD ( 2) C 6- C 7 90.0 17.0 178.8 38.3 88.9 178.8 171.1 89.0 30. BD ( 1) C 7- C 8 90.0 77.1 90.0 74.9 2.2 90.0 258.8 1.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) O 14 33. BD*( 1) C 1- C 2 1.26 1.09 0.033 10. LP ( 1) O 14 37. BD*( 1) C 2- C 3 1.61 1.14 0.038 10. LP ( 1) O 14 76. RY ( 1) C 2 12.20 1.64 0.126 11. LP ( 2) O 14 33. BD*( 1) C 1- C 2 24.73 0.79 0.125 11. LP ( 2) O 14 37. BD*( 1) C 2- C 3 24.15 0.83 0.127 11. LP ( 2) O 14 41. BD*( 1) C 3- C 8 0.56 0.97 0.021 11. LP ( 2) O 14 77. RY ( 2) C 2 1.52 2.29 0.053 11. LP ( 2) O 14 78. RY ( 3) C 2 1.35 2.47 0.052 12. BD ( 1) C 1- C 2 40. BD*( 1) C 3- C 4 2.18 1.27 0.047 12. BD ( 1) C 1- C 2 99. RY ( 2) C 3 2.12 1.95 0.057 12. BD ( 1) C 1- C 2 255. RY ( 1) O 14 1.18 1.57 0.039 13. BD ( 1) C 1- H 15 37. BD*( 1) C 2- C 3 4.09 1.04 0.058 13. BD ( 1) C 1- H 15 38. BD*( 1) C 2- O 14 1.25 1.25 0.035 14. BD ( 1) C 1- H 16 38. BD*( 1) C 2- O 14 1.96 1.25 0.044 14. BD ( 1) C 1- H 16 39. BD*( 2) C 2- O 14 6.37 0.63 0.056 15. BD ( 1) C 1- H 17 38. BD*( 1) C 2- O 14 1.96 1.25 0.044 15. BD ( 1) C 1- H 17 39. BD*( 2) C 2- O 14 6.37 0.63 0.056 16. BD ( 1) C 2- C 3 34. BD*( 1) C 1- H 15 0.90 1.12 0.028 16. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 1.49 1.27 0.039 16. BD ( 1) C 2- C 3 41. BD*( 1) C 3- C 8 1.63 1.27 0.041 16. BD ( 1) C 2- C 3 43. BD*( 1) C 4- C 5 2.25 1.29 0.048 16. BD ( 1) C 2- C 3 51. BD*( 1) C 7- C 8 2.10 1.28 0.046 16. BD ( 1) C 2- C 3 54. RY ( 1) C 1 0.82 1.54 0.032 16. BD ( 1) C 2- C 3 120. RY ( 1) C 4 1.94 2.02 0.056 16. BD ( 1) C 2- C 3 208. RY ( 1) C 8 1.34 2.06 0.047 16. BD ( 1) C 2- C 3 214. RY ( 7) C 8 0.52 2.93 0.035 16. BD ( 1) C 2- C 3 230. RY ( 1) H 9 0.57 1.78 0.028 16. BD ( 1) C 2- C 3 250. RY ( 1) H 13 0.52 1.72 0.027 16. BD ( 1) C 2- C 3 255. RY ( 1) O 14 1.50 1.58 0.043 17. BD ( 1) C 2- O 14 33. BD*( 1) C 1- C 2 0.57 1.47 0.026 17. BD ( 1) C 2- O 14 37. BD*( 1) C 2- C 3 0.87 1.51 0.032 17. BD ( 1) C 2- O 14 41. BD*( 1) C 3- C 8 1.09 1.65 0.038 17. BD ( 1) C 2- O 14 99. RY ( 2) C 3 1.17 2.33 0.047 18. BD ( 2) C 2- O 14 35. BD*( 1) C 1- H 16 1.79 0.90 0.036 18. BD ( 2) C 2- O 14 36. BD*( 1) C 1- H 17 1.79 0.90 0.036 18. BD ( 2) C 2- O 14 42. BD*( 2) C 3- C 8 6.22 0.50 0.050 19. BD ( 1) C 3- C 4 33. BD*( 1) C 1- C 2 1.90 1.11 0.041 19. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 1.79 1.16 0.041 19. BD ( 1) C 3- C 4 41. BD*( 1) C 3- C 8 3.53 1.29 0.060 19. BD ( 1) C 3- C 4 43. BD*( 1) C 4- C 5 2.51 1.31 0.051 19. BD ( 1) C 3- C 4 45. BD*( 1) C 4- H 13 1.15 1.18 0.033 19. BD ( 1) C 3- C 4 47. BD*( 1) C 5- H 12 2.43 1.16 0.047 19. BD ( 1) C 3- C 4 53. BD*( 1) C 8- H 9 2.78 1.16 0.051 19. BD ( 1) C 3- C 4 76. RY ( 1) C 2 1.65 1.66 0.047 19. BD ( 1) C 3- C 4 82. RY ( 7) C 2 0.60 5.10 0.049 19. BD ( 1) C 3- C 4 142. RY ( 1) C 5 2.07 2.05 0.058 19. BD ( 1) C 3- C 4 143. RY ( 2) C 5 1.15 2.10 0.044 19. BD ( 1) C 3- C 4 152. RY (11) C 5 0.50 4.11 0.041 19. BD ( 1) C 3- C 4 208. RY ( 1) C 8 1.44 2.08 0.049 20. BD ( 1) C 3- C 8 37. BD*( 1) C 2- C 3 1.52 1.16 0.038 20. BD ( 1) C 3- C 8 38. BD*( 1) C 2- O 14 1.49 1.38 0.041 20. BD ( 1) C 3- C 8 40. BD*( 1) C 3- C 4 3.60 1.30 0.061 20. BD ( 1) C 3- C 8 45. BD*( 1) C 4- H 13 2.30 1.19 0.047 20. BD ( 1) C 3- C 8 51. BD*( 1) C 7- C 8 2.80 1.30 0.054 20. BD ( 1) C 3- C 8 52. BD*( 1) C 7- H 10 2.31 1.17 0.046 20. BD ( 1) C 3- C 8 53. BD*( 1) C 8- H 9 1.18 1.17 0.033 20. BD ( 1) C 3- C 8 76. RY ( 1) C 2 0.57 1.67 0.027 20. BD ( 1) C 3- C 8 78. RY ( 3) C 2 0.71 2.80 0.040 20. BD ( 1) C 3- C 8 120. RY ( 1) C 4 1.85 2.05 0.055 20. BD ( 1) C 3- C 8 186. RY ( 1) C 7 2.09 2.06 0.059 20. BD ( 1) C 3- C 8 187. RY ( 2) C 7 1.16 2.07 0.044 21. BD ( 2) C 3- C 8 39. BD*( 2) C 2- O 14 21.71 0.38 0.081 21. BD ( 2) C 3- C 8 44. BD*( 2) C 4- C 5 27.97 0.37 0.090 21. BD ( 2) C 3- C 8 49. BD*( 2) C 6- C 7 26.39 0.36 0.087 21. BD ( 2) C 3- C 8 79. RY ( 4) C 2 0.58 1.75 0.028 21. BD ( 2) C 3- C 8 122. RY ( 3) C 4 2.38 0.92 0.042 21. BD ( 2) C 3- C 8 188. RY ( 3) C 7 1.97 0.72 0.034 22. BD ( 1) C 4- C 5 37. BD*( 1) C 2- C 3 3.04 1.16 0.053 22. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 2.75 1.30 0.053 22. BD ( 1) C 4- C 5 45. BD*( 1) C 4- H 13 1.16 1.18 0.033 22. BD ( 1) C 4- C 5 46. BD*( 1) C 5- C 6 2.46 1.30 0.051 22. BD ( 1) C 4- C 5 47. BD*( 1) C 5- H 12 1.06 1.17 0.031 22. BD ( 1) C 4- C 5 50. BD*( 1) C 6- H 11 2.40 1.17 0.047 22. BD ( 1) C 4- C 5 98. RY ( 1) C 3 3.13 2.06 0.072 22. BD ( 1) C 4- C 5 106. RY ( 9) C 3 0.56 2.39 0.033 22. BD ( 1) C 4- C 5 164. RY ( 1) C 6 1.80 2.05 0.054 22. BD ( 1) C 4- C 5 165. RY ( 2) C 6 0.96 2.04 0.039 22. BD ( 1) C 4- C 5 245. RY ( 1) H 12 0.53 1.94 0.029 23. BD ( 2) C 4- C 5 42. BD*( 2) C 3- C 8 28.31 0.35 0.089 23. BD ( 2) C 4- C 5 49. BD*( 2) C 6- C 7 31.18 0.35 0.094 23. BD ( 2) C 4- C 5 100. RY ( 3) C 3 0.91 0.88 0.025 23. BD ( 2) C 4- C 5 166. RY ( 3) C 6 1.33 0.72 0.028 23. BD ( 2) C 4- C 5 168. RY ( 5) C 6 0.53 2.71 0.034 24. BD ( 1) C 4- H 13 37. BD*( 1) C 2- C 3 0.78 1.04 0.025 24. BD ( 1) C 4- H 13 40. BD*( 1) C 3- C 4 0.65 1.18 0.025 24. BD ( 1) C 4- H 13 41. BD*( 1) C 3- C 8 4.56 1.17 0.065 24. BD ( 1) C 4- H 13 43. BD*( 1) C 4- C 5 0.59 1.19 0.024 24. BD ( 1) C 4- H 13 46. BD*( 1) C 5- C 6 3.64 1.17 0.058 24. BD ( 1) C 4- H 13 47. BD*( 1) C 5- H 12 0.93 1.05 0.028 24. BD ( 1) C 4- H 13 98. RY ( 1) C 3 1.13 1.93 0.042 24. BD ( 1) C 4- H 13 142. RY ( 1) C 5 1.13 1.93 0.042 25. BD ( 1) C 5- C 6 43. BD*( 1) C 4- C 5 2.48 1.32 0.051 25. BD ( 1) C 5- C 6 45. BD*( 1) C 4- H 13 2.57 1.18 0.049 25. BD ( 1) C 5- C 6 47. BD*( 1) C 5- H 12 0.94 1.17 0.030 25. BD ( 1) C 5- C 6 48. BD*( 1) C 6- C 7 2.34 1.30 0.049 25. BD ( 1) C 5- C 6 50. BD*( 1) C 6- H 11 0.93 1.17 0.029 25. BD ( 1) C 5- C 6 52. BD*( 1) C 7- H 10 2.53 1.17 0.049 25. BD ( 1) C 5- C 6 120. RY ( 1) C 4 1.66 2.05 0.052 25. BD ( 1) C 5- C 6 121. RY ( 2) C 4 1.70 1.74 0.049 25. BD ( 1) C 5- C 6 186. RY ( 1) C 7 1.91 2.06 0.056 25. BD ( 1) C 5- C 6 187. RY ( 2) C 7 0.90 2.07 0.039 26. BD ( 1) C 5- H 12 40. BD*( 1) C 3- C 4 3.59 1.18 0.058 26. BD ( 1) C 5- H 12 43. BD*( 1) C 4- C 5 0.57 1.20 0.023 26. BD ( 1) C 5- H 12 45. BD*( 1) C 4- H 13 0.79 1.07 0.026 26. BD ( 1) C 5- H 12 48. BD*( 1) C 6- C 7 3.58 1.19 0.058 26. BD ( 1) C 5- H 12 50. BD*( 1) C 6- H 11 0.85 1.05 0.027 26. BD ( 1) C 5- H 12 120. RY ( 1) C 4 0.96 1.93 0.038 26. BD ( 1) C 5- H 12 164. RY ( 1) C 6 1.16 1.94 0.042 27. BD ( 1) C 6- C 7 46. BD*( 1) C 5- C 6 2.35 1.30 0.049 27. BD ( 1) C 6- C 7 47. BD*( 1) C 5- H 12 2.43 1.17 0.048 27. BD ( 1) C 6- C 7 50. BD*( 1) C 6- H 11 0.97 1.17 0.030 27. BD ( 1) C 6- C 7 51. BD*( 1) C 7- C 8 2.49 1.31 0.051 27. BD ( 1) C 6- C 7 52. BD*( 1) C 7- H 10 1.03 1.17 0.031 27. BD ( 1) C 6- C 7 53. BD*( 1) C 8- H 9 2.57 1.17 0.049 27. BD ( 1) C 6- C 7 142. RY ( 1) C 5 2.05 2.06 0.058 27. BD ( 1) C 6- C 7 143. RY ( 2) C 5 0.89 2.11 0.039 27. BD ( 1) C 6- C 7 208. RY ( 1) C 8 2.02 2.09 0.058 27. BD ( 1) C 6- C 7 209. RY ( 2) C 8 0.92 2.06 0.039 28. BD ( 2) C 6- C 7 42. BD*( 2) C 3- C 8 31.19 0.36 0.094 28. BD ( 2) C 6- C 7 44. BD*( 2) C 4- C 5 25.83 0.36 0.087 28. BD ( 2) C 6- C 7 144. RY ( 3) C 5 1.73 0.70 0.031 28. BD ( 2) C 6- C 7 210. RY ( 3) C 8 0.75 0.81 0.022 28. BD ( 2) C 6- C 7 212. RY ( 5) C 8 0.84 2.25 0.039 29. BD ( 1) C 6- H 11 43. BD*( 1) C 4- C 5 3.50 1.20 0.058 29. BD ( 1) C 6- H 11 47. BD*( 1) C 5- H 12 0.86 1.06 0.027 29. BD ( 1) C 6- H 11 51. BD*( 1) C 7- C 8 3.70 1.19 0.059 29. BD ( 1) C 6- H 11 52. BD*( 1) C 7- H 10 0.87 1.05 0.027 29. BD ( 1) C 6- H 11 142. RY ( 1) C 5 1.16 1.94 0.042 29. BD ( 1) C 6- H 11 186. RY ( 1) C 7 1.15 1.94 0.042 30. BD ( 1) C 7- C 8 37. BD*( 1) C 2- C 3 3.36 1.17 0.056 30. BD ( 1) C 7- C 8 41. BD*( 1) C 3- C 8 3.05 1.30 0.056 30. BD ( 1) C 7- C 8 48. BD*( 1) C 6- C 7 2.44 1.31 0.050 30. BD ( 1) C 7- C 8 50. BD*( 1) C 6- H 11 2.41 1.17 0.047 30. BD ( 1) C 7- C 8 52. BD*( 1) C 7- H 10 1.03 1.17 0.031 30. BD ( 1) C 7- C 8 53. BD*( 1) C 8- H 9 1.07 1.17 0.032 30. BD ( 1) C 7- C 8 98. RY ( 1) C 3 2.06 2.06 0.058 30. BD ( 1) C 7- C 8 99. RY ( 2) C 3 1.00 1.99 0.040 30. BD ( 1) C 7- C 8 164. RY ( 1) C 6 1.86 2.06 0.055 30. BD ( 1) C 7- C 8 165. RY ( 2) C 6 0.81 2.05 0.036 31. BD ( 1) C 7- H 10 41. BD*( 1) C 3- C 8 3.64 1.19 0.059 31. BD ( 1) C 7- H 10 46. BD*( 1) C 5- C 6 3.58 1.19 0.058 31. BD ( 1) C 7- H 10 48. BD*( 1) C 6- C 7 0.52 1.19 0.022 31. BD ( 1) C 7- H 10 50. BD*( 1) C 6- H 11 0.85 1.06 0.027 31. BD ( 1) C 7- H 10 51. BD*( 1) C 7- C 8 0.53 1.19 0.022 31. BD ( 1) C 7- H 10 53. BD*( 1) C 8- H 9 0.83 1.05 0.026 31. BD ( 1) C 7- H 10 164. RY ( 1) C 6 1.21 1.94 0.043 31. BD ( 1) C 7- H 10 208. RY ( 1) C 8 1.09 1.97 0.041 32. BD ( 1) C 8- H 9 37. BD*( 1) C 2- C 3 0.69 1.05 0.024 32. BD ( 1) C 8- H 9 40. BD*( 1) C 3- C 4 4.21 1.19 0.063 32. BD ( 1) C 8- H 9 41. BD*( 1) C 3- C 8 0.59 1.19 0.024 32. BD ( 1) C 8- H 9 48. BD*( 1) C 6- C 7 3.58 1.19 0.058 32. BD ( 1) C 8- H 9 51. BD*( 1) C 7- C 8 0.57 1.19 0.023 32. BD ( 1) C 8- H 9 52. BD*( 1) C 7- H 10 0.84 1.06 0.027 32. BD ( 1) C 8- H 9 98. RY ( 1) C 3 1.22 1.95 0.044 32. BD ( 1) C 8- H 9 104. RY ( 7) C 3 0.71 4.02 0.048 32. BD ( 1) C 8- H 9 186. RY ( 1) C 7 1.27 1.95 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.54222 2. CR ( 1) C 2 1.99999 -10.63416 3. CR ( 1) C 3 1.99999 -10.55756 4. CR ( 1) C 4 1.99999 -10.55189 5. CR ( 1) C 5 1.99999 -10.55264 6. CR ( 1) C 6 1.99999 -10.55712 7. CR ( 1) C 7 1.99999 -10.55474 8. CR ( 1) C 8 1.99999 -10.55949 9. CR ( 1) O 14 2.00000 -19.61611 10. LP ( 1) O 14 1.98000 -0.65161 76(v),37(v),33(v) 11. LP ( 2) O 14 1.89868 -0.34723 33(v),37(v),77(v),78(v) 41(r) 12. BD ( 1) C 1- C 2 1.99000 -0.64429 40(v),99(v),255(v) 13. BD ( 1) C 1- H 15 1.98940 -0.55121 37(v),38(v) 14. BD ( 1) C 1- H 16 1.97458 -0.55595 39(v),38(v) 15. BD ( 1) C 1- H 17 1.97458 -0.55595 39(v),38(v) 16. BD ( 1) C 2- C 3 1.97874 -0.65027 43(v),51(v),120(v),41(g) 255(v),40(g),208(v),34(v) 54(v),230(r),250(r),214(v) 17. BD ( 1) C 2- O 14 1.99503 -1.02553 99(v),41(v),37(g),33(g) 18. BD ( 2) C 2- O 14 1.97628 -0.45149 42(v),35(v),36(v) 19. BD ( 1) C 3- C 4 1.97219 -0.67103 41(g),53(v),43(g),47(v) 142(v),33(v),37(g),76(v) 208(v),45(g),143(v),82(v) 152(v) 20. BD ( 1) C 3- C 8 1.97452 -0.67975 40(g),51(g),52(v),45(v) 186(v),120(v),37(g),38(v) 53(g),187(v),78(v),76(v) 21. BD ( 2) C 3- C 8 1.65435 -0.30421 44(v),49(v),39(v),122(v) 188(v),79(v) 22. BD ( 1) C 4- C 5 1.97839 -0.67842 98(v),37(v),40(g),46(g) 50(v),164(v),45(g),47(g) 165(v),106(v),245(v) 23. BD ( 2) C 4- C 5 1.65046 -0.29924 49(v),42(v),166(v),100(v) 168(v) 24. BD ( 1) C 4- H 13 1.97907 -0.55153 41(v),46(v),142(v),98(v) 47(v),37(v),40(g),43(g) 25. BD ( 1) C 5- C 6 1.97895 -0.67875 45(v),52(v),43(g),48(g) 186(v),121(v),120(v),47(g) 50(g),187(v) 26. BD ( 1) C 5- H 12 1.98137 -0.56036 40(v),48(v),164(v),120(v) 50(v),45(v),43(g) 27. BD ( 1) C 6- C 7 1.97893 -0.68140 53(v),51(g),47(v),46(g) 142(v),208(v),52(g),50(g) 209(v),143(v) 28. BD ( 2) C 6- C 7 1.65509 -0.30313 42(v),44(v),144(v),212(v) 210(v) 29. BD ( 1) C 6- H 11 1.98132 -0.56387 51(v),43(v),142(v),186(v) 52(v),47(v) 30. BD ( 1) C 7- C 8 1.97804 -0.68105 37(v),41(g),48(g),50(v) 98(v),164(v),53(g),52(g) 99(v),165(v) 31. BD ( 1) C 7- H 10 1.98134 -0.56327 41(v),46(v),164(v),208(v) 50(v),53(v),51(g),48(g) 32. BD ( 1) C 8- H 9 1.97958 -0.56748 40(v),48(v),186(v),98(v) 52(v),104(v),37(v),41(g) 51(g) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.05130 0.43985 34. BD*( 1) C 1- H 15 0.00387 0.47064 35. BD*( 1) C 1- H 16 0.00519 0.44750 36. BD*( 1) C 1- H 17 0.00519 0.44750 37. BD*( 1) C 2- C 3 0.06831 0.48505 38. BD*( 1) C 2- O 14 0.01054 0.69797 39. BD*( 2) C 2- O 14 0.11139 0.07246 40. BD*( 1) C 3- C 4 0.02243 0.62389 41. BD*( 1) C 3- C 8 0.02271 0.62329 42. BD*( 2) C 3- C 8 0.36537 0.05322 43. BD*( 1) C 4- C 5 0.01466 0.63659 44. BD*( 2) C 4- C 5 0.28820 0.06184 45. BD*( 1) C 4- H 13 0.01514 0.50550 46. BD*( 1) C 5- C 6 0.01627 0.62252 47. BD*( 1) C 5- H 12 0.01433 0.49354 48. BD*( 1) C 6- C 7 0.01587 0.62568 49. BD*( 2) C 6- C 7 0.31947 0.05366 50. BD*( 1) C 6- H 11 0.01371 0.49188 51. BD*( 1) C 7- C 8 0.01575 0.62482 52. BD*( 1) C 7- H 10 0.01410 0.48986 53. BD*( 1) C 8- H 9 0.01425 0.49058 54. RY ( 1) C 1 0.00191 0.89309 55. RY ( 2) C 1 0.00070 0.94426 56. RY ( 3) C 1 0.00036 1.73450 57. RY ( 4) C 1 0.00036 0.88700 58. RY ( 5) C 1 0.00013 2.35750 59. RY ( 6) C 1 0.00011 1.30027 60. RY ( 7) C 1 0.00006 1.96416 61. RY ( 8) C 1 0.00003 1.53997 62. RY ( 9) C 1 0.00001 0.97848 63. RY (10) C 1 0.00001 2.80041 64. RY (11) C 1 0.00001 1.41066 65. RY (12) C 1 0.00001 4.08326 66. RY (13) C 1 0.00000 0.62507 67. RY (14) C 1 0.00000 1.50610 68. RY (15) C 1 0.00000 2.72432 69. RY (16) C 1 0.00000 11.98338 70. RY (17) C 1 0.00000 7.67142 71. RY (18) C 1 0.00000 3.05056 72. RY (19) C 1 0.00000 3.53136 73. RY (20) C 1 0.00000 2.33536 74. RY (21) C 1 0.00000 5.65913 75. RY (22) C 1 0.00000 4.34628 76. RY ( 1) C 2 0.01524 0.98530 77. RY ( 2) C 2 0.00394 1.94715 78. RY ( 3) C 2 0.00191 2.12101 79. RY ( 4) C 2 0.00191 1.44264 80. RY ( 5) C 2 0.00074 2.79641 81. RY ( 6) C 2 0.00038 1.92430 82. RY ( 7) C 2 0.00035 4.42937 83. RY ( 8) C 2 0.00021 2.11546 84. RY ( 9) C 2 0.00018 1.94481 85. RY (10) C 2 0.00008 2.72090 86. RY (11) C 2 0.00007 1.18560 87. RY (12) C 2 0.00004 9.36227 88. RY (13) C 2 0.00001 2.23889 89. RY (14) C 2 0.00001 2.61575 90. RY (15) C 2 0.00001 2.14263 91. RY (16) C 2 0.00000 2.85094 92. RY (17) C 2 0.00000 2.92562 93. RY (18) C 2 0.00000 1.68280 94. RY (19) C 2 0.00000 1.46077 95. RY (20) C 2 0.00000 2.79317 96. RY (21) C 2 0.00000 3.38885 97. RY (22) C 2 0.00000 3.24024 98. RY ( 1) C 3 0.00709 1.37796 99. RY ( 2) C 3 0.00452 1.30670 100. RY ( 3) C 3 0.00105 0.57609 101. RY ( 4) C 3 0.00092 1.50299 102. RY ( 5) C 3 0.00066 2.72868 103. RY ( 6) C 3 0.00055 2.15214 104. RY ( 7) C 3 0.00049 3.45640 105. RY ( 8) C 3 0.00023 1.70302 106. RY ( 9) C 3 0.00022 1.71475 107. RY (10) C 3 0.00012 4.23182 108. RY (11) C 3 0.00011 3.08093 109. RY (12) C 3 0.00006 3.18066 110. RY (13) C 3 0.00004 4.43758 111. RY (14) C 3 0.00003 1.84617 112. RY (15) C 3 0.00001 2.97434 113. RY (16) C 3 0.00001 3.17652 114. RY (17) C 3 0.00000 4.57556 115. RY (18) C 3 0.00000 1.59580 116. RY (19) C 3 0.00000 2.32686 117. RY (20) C 3 0.00000 2.96364 118. RY (21) C 3 0.00000 7.65874 119. RY (22) C 3 0.00000 4.61605 120. RY ( 1) C 4 0.00691 1.37457 121. RY ( 2) C 4 0.00249 1.05904 122. RY ( 3) C 4 0.00107 0.61286 123. RY ( 4) C 4 0.00060 2.26692 124. RY ( 5) C 4 0.00040 2.03351 125. RY ( 6) C 4 0.00031 3.19089 126. RY ( 7) C 4 0.00023 2.43136 127. RY ( 8) C 4 0.00012 2.40264 128. RY ( 9) C 4 0.00010 1.88702 129. RY (10) C 4 0.00004 4.35121 130. RY (11) C 4 0.00003 1.20961 131. RY (12) C 4 0.00001 3.66786 132. RY (13) C 4 0.00001 1.99813 133. RY (14) C 4 0.00001 1.38657 134. RY (15) C 4 0.00001 8.52844 135. RY (16) C 4 0.00000 5.38962 136. RY (17) C 4 0.00000 3.97302 137. RY (18) C 4 0.00000 4.54689 138. RY (19) C 4 0.00000 2.20662 139. RY (20) C 4 0.00000 2.37325 140. RY (21) C 4 0.00000 2.91480 141. RY (22) C 4 0.00000 3.61764 142. RY ( 1) C 5 0.00599 1.37464 143. RY ( 2) C 5 0.00150 1.42595 144. RY ( 3) C 5 0.00087 0.40004 145. RY ( 4) C 5 0.00053 2.09433 146. RY ( 5) C 5 0.00042 2.30783 147. RY ( 6) C 5 0.00037 2.55364 148. RY ( 7) C 5 0.00010 2.53221 149. RY ( 8) C 5 0.00004 2.14001 150. RY ( 9) C 5 0.00004 2.24626 151. RY (10) C 5 0.00001 2.76515 152. RY (11) C 5 0.00001 3.43399 153. RY (12) C 5 0.00001 2.80806 154. RY (13) C 5 0.00001 1.05710 155. RY (14) C 5 0.00000 1.28438 156. RY (15) C 5 0.00000 3.57717 157. RY (16) C 5 0.00000 5.32196 158. RY (17) C 5 0.00000 1.72761 159. RY (18) C 5 0.00000 3.13469 160. RY (19) C 5 0.00000 7.43080 161. RY (20) C 5 0.00000 2.94538 162. RY (21) C 5 0.00000 6.78765 163. RY (22) C 5 0.00000 2.69724 164. RY ( 1) C 6 0.00591 1.37524 165. RY ( 2) C 6 0.00142 1.36472 166. RY ( 3) C 6 0.00092 0.42330 167. RY ( 4) C 6 0.00062 1.86920 168. RY ( 5) C 6 0.00044 2.40894 169. RY ( 6) C 6 0.00036 2.45955 170. RY ( 7) C 6 0.00009 2.33276 171. RY ( 8) C 6 0.00003 1.75419 172. RY ( 9) C 6 0.00002 1.98640 173. RY (10) C 6 0.00001 5.11339 174. RY (11) C 6 0.00001 2.94378 175. RY (12) C 6 0.00000 2.97286 176. RY (13) C 6 0.00000 3.16108 177. RY (14) C 6 0.00000 1.44710 178. RY (15) C 6 0.00000 2.16760 179. RY (16) C 6 0.00000 4.55734 180. RY (17) C 6 0.00000 1.71404 181. RY (18) C 6 0.00000 1.26653 182. RY (19) C 6 0.00000 3.14112 183. RY (20) C 6 0.00000 3.18814 184. RY (21) C 6 0.00000 2.52223 185. RY (22) C 6 0.00000 14.14521 186. RY ( 1) C 7 0.00624 1.37831 187. RY ( 2) C 7 0.00152 1.38996 188. RY ( 3) C 7 0.00102 0.41614 189. RY ( 4) C 7 0.00057 2.22798 190. RY ( 5) C 7 0.00041 2.40941 191. RY ( 6) C 7 0.00028 2.75157 192. RY ( 7) C 7 0.00011 2.69988 193. RY ( 8) C 7 0.00004 1.86252 194. RY ( 9) C 7 0.00003 2.10546 195. RY (10) C 7 0.00001 4.28690 196. RY (11) C 7 0.00001 2.06537 197. RY (12) C 7 0.00001 1.21996 198. RY (13) C 7 0.00001 3.29465 199. RY (14) C 7 0.00000 0.74364 200. RY (15) C 7 0.00000 1.98005 201. RY (16) C 7 0.00000 4.61853 202. RY (17) C 7 0.00000 7.96902 203. RY (18) C 7 0.00000 6.59553 204. RY (19) C 7 0.00000 2.38081 205. RY (20) C 7 0.00000 2.70909 206. RY (21) C 7 0.00000 2.77370 207. RY (22) C 7 0.00000 4.99079 208. RY ( 1) C 8 0.00547 1.41055 209. RY ( 2) C 8 0.00139 1.37782 210. RY ( 3) C 8 0.00124 0.50435 211. RY ( 4) C 8 0.00057 2.19945 212. RY ( 5) C 8 0.00057 1.94936 213. RY ( 6) C 8 0.00034 3.04086 214. RY ( 7) C 8 0.00018 2.28291 215. RY ( 8) C 8 0.00012 1.84042 216. RY ( 9) C 8 0.00008 2.22681 217. RY (10) C 8 0.00004 2.48613 218. RY (11) C 8 0.00003 1.03855 219. RY (12) C 8 0.00002 3.13014 220. RY (13) C 8 0.00002 2.64236 221. RY (14) C 8 0.00001 2.79901 222. RY (15) C 8 0.00001 1.84779 223. RY (16) C 8 0.00000 6.47155 224. RY (17) C 8 0.00000 5.55035 225. RY (18) C 8 0.00000 14.63650 226. RY (19) C 8 0.00000 2.83805 227. RY (20) C 8 0.00000 1.15895 228. RY (21) C 8 0.00000 3.32572 229. RY (22) C 8 0.00000 4.83239 230. RY ( 1) H 9 0.00061 1.12646 231. RY ( 2) H 9 0.00018 2.55718 232. RY ( 3) H 9 0.00009 1.83767 233. RY ( 4) H 9 0.00008 2.30520 234. RY ( 5) H 9 0.00002 2.16361 235. RY ( 1) H 10 0.00067 1.24544 236. RY ( 2) H 10 0.00015 2.46926 237. RY ( 3) H 10 0.00008 1.84249 238. RY ( 4) H 10 0.00007 2.27784 239. RY ( 5) H 10 0.00002 2.19157 240. RY ( 1) H 11 0.00066 1.30160 241. RY ( 2) H 11 0.00014 2.36498 242. RY ( 3) H 11 0.00007 1.83250 243. RY ( 4) H 11 0.00007 2.29985 244. RY ( 5) H 11 0.00002 2.15390 245. RY ( 1) H 12 0.00072 1.26114 246. RY ( 2) H 12 0.00016 2.44333 247. RY ( 3) H 12 0.00008 2.31099 248. RY ( 4) H 12 0.00007 1.84098 249. RY ( 5) H 12 0.00002 2.18251 250. RY ( 1) H 13 0.00069 1.06475 251. RY ( 2) H 13 0.00030 2.73786 252. RY ( 3) H 13 0.00008 2.30066 253. RY ( 4) H 13 0.00006 1.86468 254. RY ( 5) H 13 0.00002 2.11579 255. RY ( 1) O 14 0.00405 0.92821 256. RY ( 2) O 14 0.00099 0.49435 257. RY ( 3) O 14 0.00045 0.82037 258. RY ( 4) O 14 0.00014 2.59106 259. RY ( 5) O 14 0.00006 3.41069 260. RY ( 6) O 14 0.00004 1.48578 261. RY ( 7) O 14 0.00003 1.94223 262. RY ( 8) O 14 0.00002 2.16714 263. RY ( 9) O 14 0.00000 2.28332 264. RY (10) O 14 0.00000 1.36678 265. RY (11) O 14 0.00000 1.43161 266. RY (12) O 14 0.00000 6.05749 267. RY (13) O 14 0.00000 6.99178 268. RY (14) O 14 0.00000 28.37106 269. RY (15) O 14 0.00000 5.11524 270. RY (16) O 14 0.00000 15.45817 271. RY (17) O 14 0.00000 3.66614 272. RY (18) O 14 0.00000 5.48492 273. RY (19) O 14 0.00000 6.35518 274. RY (20) O 14 0.00000 6.52988 275. RY (21) O 14 0.00000 7.37506 276. RY (22) O 14 0.00000 8.72256 277. RY ( 1) H 15 0.00115 0.70387 278. RY ( 2) H 15 0.00009 2.47424 279. RY ( 3) H 15 0.00005 2.01565 280. RY ( 4) H 15 0.00001 2.18996 281. RY ( 5) H 15 0.00001 1.88416 282. RY ( 1) H 16 0.00062 0.55029 283. RY ( 2) H 16 0.00007 2.04969 284. RY ( 3) H 16 0.00005 2.42735 285. RY ( 4) H 16 0.00003 2.29141 286. RY ( 5) H 16 0.00001 2.09277 287. RY ( 1) H 17 0.00062 0.55029 288. RY ( 2) H 17 0.00007 2.04969 289. RY ( 3) H 17 0.00005 2.42735 290. RY ( 4) H 17 0.00003 2.29141 291. RY ( 5) H 17 0.00001 2.09277 ------------------------------- Total Lewis 62.48083 ( 97.6263%) Valence non-Lewis 1.40807 ( 2.2001%) Rydberg non-Lewis 0.11110 ( 0.1736%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4228434 words of 99733337 available 67 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 74 bonding pattern(s); 6 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 37.58 kcal/mol for reference 3 Delocalization list threshold set to 1.28 kcal/mol for reference 4 Delocalization list threshold set to 145.26 kcal/mol for reference 5 Delocalization list threshold set to 4.31 kcal/mol for reference 6 Reference 1: rho*=1.51917, f(w)=0.96424 converged after 87 iterations Reference 2: rho*=1.56289, f(w)=0.96558 converged after 104 iterations Reference 3: rho*=2.14421, f(w)=0.68114 converged after 12 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 4: rho*=2.13220, f(w)=0.82271 converged after 117 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.13322, f(w)=0.55349 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 6: rho*=2.13262, f(w)=0.92494 converged after 57 iterations Warning: reference structure has lower weight than 7 of the secondaries Multi-ref( 5): D(W)=0.03773, F(W)=0.30254 converged after 199 iterations 4 reference structures have low weight (<35.0% of 20.2%); discarded Multi-ref( 2): D(W)=0.03773, F(W)=0.30254 converged after 212 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50728 1.51917 0.04978 0.96424 0.97781 0.97781 2 0.49272 1.56289 0.05175 0.96558 0.97862 0.97862 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 34.82 2* 32.54 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 2.92 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 3 4 1.96 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 5 1.86 C 2- C 3, ( C 2- O 14), ( C 3- C 8), O 14 6 1.72 C 2- C 3, ( C 2- O 14), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 7 (2) 1.61 ( C 2- C 3), C 2- O 14, C 3, ( O 14) 8 (2) 1.56 ( C 2- C 3), C 2- O 14, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, ( O 14) 9 1.49 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 10 (2) 1.34 ( C 1- C 2), C 2- O 14, C 1, ( O 14) 11 (2) 1.31 ( C 1- C 2), C 2- O 14, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1, ( O 14) 12 1.06 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 13 0.63 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 14 0.61 C 1- C 2, ( C 1- H 16), ( C 2- O 14), O 14 15 0.61 C 1- C 2, ( C 1- H 17), ( C 2- O 14), O 14 16 0.59 C 1- C 2, ( C 1- H 16), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 17 0.59 C 1- C 2, ( C 1- H 17), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 18 0.28 C 2- C 3, ( C 2- O 14), ( C 3- C 8), C 8 19 0.23 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 20 0.23 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 21 0.23 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 22 0.23 C 2- C 3, ( C 2- O 14), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 23 0.23 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 24 0.22 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 25 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 26 0.22 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 27 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, H 12 28 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 8 29 0.22 C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 6- C 7), C 7- C 8, C 6 30 0.22 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 31 0.22 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 32 0.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 33 0.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, H 11 34 0.20 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 35 0.20 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 36 0.20 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 37 0.20 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 38 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 39 0.19 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 40 0.19 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 4 41 0.19 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), C 5 42 0.18 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 43 0.17 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 44 0.17 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), H 10 45 0.17 ( C 3- C 8), C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7- C 8, C 3 46 0.17 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 47 0.16 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 48 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, C 4 49 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 50 0.16 C 1- C 2, ( C 1- H 16), ( C 2- O 14), H 16 51 0.16 C 1- C 2, ( C 1- H 17), ( C 2- O 14), H 17 52 0.16 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 53 0.16 C 1- C 2, ( C 1- H 16), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, H 16 54 0.16 C 1- C 2, ( C 1- H 17), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, H 17 55 0.15 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 56 0.15 C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 6- C 7), C 7- C 8, H 13 57 0.15 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 58 0.15 C 1- C 2, ( C 1- H 15), ( C 2- O 14), O 14 59 0.15 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 7 60 0.15 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 61 0.15 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 62 0.14 C 1- C 2, ( C 1- H 15), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 63 0.14 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 5 64 0.14 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 65 0.14 ( C 3- C 8), C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7- C 8, H 12 66 0.13 ( C 3- C 4), ( C 4- H 13), C 4, H 13 67 0.12 ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4, H 13 68 0.12 ( C 3- C 8), ( C 8- H 9), C 8, H 9 69 0.12 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 8, H 9 70 0.12 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 71 0.11 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), H 10 72 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13 73 0.11 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, H 13 74-128 2.95 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0273 1.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0040 0.0027 1.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9530 --- 0.9126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0510 --- 0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0014 0.0773 1.4371 0.0000 0.0000 0.0000 1.4647 0.0000 c 0.0000 0.9126 --- 1.3634 0.0000 0.0000 0.0000 1.4094 0.0000 i 0.0000 0.0888 --- 0.0737 0.0000 0.0000 0.0000 0.0553 0.0000 4. C t 0.0000 0.0000 1.4371 0.0282 1.4981 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3634 --- 1.4487 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0737 --- 0.0494 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4981 0.0273 1.4696 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4487 --- 1.4240 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0494 --- 0.0456 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4696 0.0122 1.4954 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4240 --- 1.4558 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0456 --- 0.0397 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4954 0.0328 1.4696 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4558 --- 1.4205 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0397 --- 0.0491 0.0000 8. C t 0.0000 0.0000 1.4647 0.0000 0.0000 0.0000 1.4696 0.0324 0.9830 c 0.0000 0.0000 1.4094 0.0000 0.0000 0.0000 1.4205 --- 0.7703 i 0.0000 0.0000 0.0553 0.0000 0.0000 0.0000 0.0491 --- 0.2127 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.0087 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7703 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2127 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7691 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2144 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9838 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7712 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9837 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2147 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 1.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9957 0.9848 0.9848 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7640 0.7702 0.7702 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2317 0.2147 0.2147 2. C t 0.0000 0.0000 0.0000 0.0000 1.9829 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2933 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.6896 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9818 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7446 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7690 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2147 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 2.0052 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9694 3.2574 0.7120 2. C 3.9884 3.1589 0.8295 3. C 3.9032 3.6853 0.2179 4. C 3.9171 3.5567 0.3604 5. C 3.9514 3.6417 0.3097 6. C 3.9488 3.6510 0.2978 7. C 3.9485 3.6454 0.3032 8. C 3.9174 3.6002 0.3172 9. H 0.9830 0.7703 0.2127 10. H 0.9834 0.7691 0.2144 11. H 0.9838 0.7712 0.2126 12. H 0.9837 0.7690 0.2147 13. H 0.9818 0.7446 0.2373 14. O 1.9829 1.2933 0.6896 15. H 0.9957 0.7640 0.2317 16. H 0.9848 0.7702 0.2147 17. H 0.9848 0.7702 0.2147 $NRTSTR STR ! Wgt = 34.82% LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt = 32.54% LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 4441010 words Maximum scratch memory used by G09NBO was 469712 words Read Unf file /scratch/webmo-13362/124515/Gau-30414.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Acetophenone NAtoms= 17 NBasis= 291 NBsUse= 291 ICharg= 0 Multip= 1 NE= 64 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -384.841085210 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RM062X\6-311+G(2d,p)\C8H8O1\ZDANOVSKAIA\22-Ma y-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\Acetophenone\\0,1\C\C,1,1.510599909\C,2,1.499835185,1,118 .5860916\C,3,1.394213022,2,118.2801265,1,180.,0\C,4,1.384430061,3,120. 2546694,2,180.,0\C,5,1.391060119,4,119.9995125,3,0.,0\C,6,1.387759775, 5,120.0813803,4,0.,0\C,3,1.392725814,4,119.4982551,5,0.,0\H,8,1.082876 124,3,120.334497,4,180.,0\H,7,1.08262592,8,119.9212168,3,180.,0\H,6,1. 083110131,5,120.0106553,4,180.,0\H,5,1.082812847,6,119.9741193,7,180., 0\H,4,1.0826816,5,121.3793143,6,180.,0\O,2,1.207922211,3,120.4988469,4 ,0.,0\H,1,1.086605123,2,108.6822098,3,180.,0\H,1,1.091770499,2,110.454 1399,3,-59.51146265,0\H,1,1.091770499,2,110.4541399,3,59.51146265,0\\V ersion=EM64L-G09RevD.01\State=1-A'\HF=-384.8410852\RMSD=4.508e-09\Dipo le=1.1493567,0.,-0.4115547\Quadrupole=-3.3903882,-2.5467089,5.9370971, 0.,1.7788962,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 13 minutes 28.5 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:30:38 2017.