Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402538/Gau-22047.inp" -scrdir="/scratch/webmo-13362/402538/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22048. 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 30-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- C10H12O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 H 15 B15 14 A14 9 D13 0 H 15 B16 14 A15 9 D14 0 H 15 B17 14 A16 9 D15 0 O 14 B18 15 A17 16 D16 0 H 8 B19 7 A18 6 D17 0 H 7 B20 6 A19 11 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52761 B2 1.09169 B3 1.09239 B4 1.09239 B5 1.5159 B6 1.39707 B7 1.38801 B8 1.39621 B9 1.39999 B10 1.39958 B11 1.08515 B12 1.0827 B13 1.49545 B14 1.51682 B15 1.08783 B16 1.09309 B17 1.09309 B18 1.21659 B19 1.08265 B20 1.08246 B21 1.09573 B22 1.09573 A1 110.10145 A2 111.74053 A3 111.74053 A4 116.6445 A5 123.12567 A6 121.04471 A7 120.90173 A8 118.30618 A9 117.8472 A10 119.30224 A11 119.01896 A12 118.86399 A13 118.91119 A14 108.69967 A15 110.94681 A16 110.94681 A17 120.28916 A18 120.75368 A19 120.05421 A20 109.13108 A21 109.13108 D1 119.46127 D2 -119.46127 D3 180. D4 0. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 -59.64738 D15 59.64738 D16 0. D17 180. D18 180. D19 57.28219 D20 -57.28219 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 1.527606 3 1 0 1.025192 0.000000 1.902803 4 1 0 -0.499058 0.883474 1.932230 5 1 0 -0.499058 -0.883474 1.932230 6 6 0 -1.354920 0.000000 -0.679810 7 6 0 -2.562006 0.000000 0.023572 8 6 0 -3.779199 0.000000 -0.643525 9 6 0 -3.832218 0.000000 -2.038727 10 6 0 -2.625729 0.000000 -2.748906 11 6 0 -1.413105 0.000000 -2.078185 12 1 0 -0.489700 0.000000 -2.648154 13 1 0 -2.627076 0.000000 -3.831604 14 6 0 -5.168352 0.000000 -2.710374 15 6 0 -5.227200 0.000000 -4.226047 16 1 0 -6.270358 0.000000 -4.534573 17 1 0 -4.726895 0.880921 -4.636546 18 1 0 -4.726895 -0.880921 -4.636546 19 8 0 -6.194268 0.000000 -2.056475 20 1 0 -4.711840 0.000000 -0.093700 21 1 0 -2.558688 0.000000 1.106022 22 1 0 0.559538 -0.870974 -0.359106 23 1 0 0.559538 0.870974 -0.359106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527606 0.000000 3 H 2.161406 1.091692 0.000000 4 H 2.182452 1.092385 1.762024 0.000000 5 H 2.182452 1.092385 1.762024 1.766948 0.000000 6 C 1.515899 2.590077 3.512097 2.887175 2.887175 7 C 2.562114 2.970857 4.049629 2.946058 2.946058 8 C 3.833597 4.358458 5.437459 4.263141 4.263141 9 C 4.340773 5.234944 6.255405 5.259182 5.259182 10 C 3.801439 5.018268 5.913343 5.216924 5.216924 11 C 2.513109 3.872802 4.668356 4.207070 4.207070 12 H 2.693051 4.204376 4.796468 4.664818 4.664818 13 H 4.645721 5.968473 6.798712 6.207316 6.207316 14 C 5.835922 6.683737 7.722783 6.643539 6.643539 15 C 6.721837 7.773554 8.755296 7.814105 7.814105 16 H 7.738200 8.721663 9.729587 8.712519 8.712519 17 H 6.679604 7.817693 8.753605 7.811749 8.008527 18 H 6.679604 7.817693 8.753605 8.008527 7.811749 19 O 6.526718 7.156437 8.233862 7.008974 7.008974 20 H 4.712771 4.982978 6.074500 4.757358 4.757358 21 H 2.787502 2.593186 3.671383 2.388561 2.388561 22 H 1.095735 2.152060 2.468129 3.073911 2.524084 23 H 1.095735 2.152060 2.468129 2.524084 3.073911 6 7 8 9 10 6 C 0.000000 7 C 1.397069 0.000000 8 C 2.424550 1.388012 0.000000 9 C 2.825538 2.422090 1.396209 0.000000 10 C 2.428192 2.773211 2.400650 1.399990 0.000000 11 C 1.399585 2.395278 2.767065 2.419436 1.385758 12 H 2.150112 3.381208 3.852186 3.397621 2.138403 13 H 3.398851 3.855725 3.389872 2.160272 1.082699 14 C 4.320353 3.777234 2.490303 1.495447 2.542915 15 C 5.250747 5.016226 3.864087 2.594290 2.991587 16 H 6.246657 5.876101 4.620187 3.489093 4.058562 17 H 5.272759 5.213393 4.197423 2.885330 2.958733 18 H 5.272759 5.213393 4.197423 2.885330 2.958733 19 O 5.031351 4.185681 2.798032 2.362116 3.635097 20 H 3.407702 2.153030 1.082648 2.134681 3.376681 21 H 2.153660 1.082455 2.133205 3.392835 3.855511 22 H 2.127580 3.263291 4.434425 4.781971 4.076232 23 H 2.127580 3.263291 4.434425 4.781971 4.076232 11 12 13 14 15 11 C 0.000000 12 H 1.085145 0.000000 13 H 2.132653 2.443139 0.000000 14 C 3.808089 4.679065 2.777632 0.000000 15 C 4.377286 4.993360 2.629872 1.516815 0.000000 16 H 5.443047 6.080673 3.710481 2.131225 1.087827 17 H 4.278135 4.762724 2.415200 2.163572 1.093086 18 H 4.278135 4.762724 2.415200 2.163572 1.093086 19 O 4.781213 5.735170 3.984463 1.216588 2.375345 20 H 3.849654 4.934743 4.279972 2.656197 4.164359 21 H 3.384011 4.286554 4.938100 4.623335 5.962543 22 H 2.757743 2.664440 4.792844 6.252662 7.014140 23 H 2.757743 2.664440 4.792844 6.252662 7.014140 16 17 18 19 20 16 H 0.000000 17 H 1.780084 0.000000 18 H 1.780084 1.761842 0.000000 19 O 2.479266 3.096122 3.096122 0.000000 20 H 4.706414 4.627493 4.627493 2.459691 0.000000 21 H 6.752245 6.201147 6.201147 4.818592 2.464832 22 H 8.052366 7.022250 6.800218 7.018087 5.349435 23 H 8.052366 6.800218 7.022250 7.018087 5.349435 21 22 23 21 H 0.000000 22 H 3.553663 0.000000 23 H 3.553663 1.741948 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434091 -3.172194 0.000000 2 6 0 -0.836035 -4.020935 0.000000 3 1 0 -0.578393 -5.081789 0.000000 4 1 0 -1.449736 -3.830804 0.883474 5 1 0 -1.449736 -3.830804 -0.883474 6 6 0 0.246522 -1.667944 0.000000 7 6 0 -1.008963 -1.055115 0.000000 8 6 0 -1.130581 0.327559 0.000000 9 6 0 0.000000 1.146819 0.000000 10 6 0 1.260805 0.538262 0.000000 11 6 0 1.376871 -0.842627 0.000000 12 1 0 2.363816 -1.293714 0.000000 13 1 0 2.160264 1.140931 0.000000 14 6 0 -0.183919 2.630913 0.000000 15 6 0 1.043589 3.521953 0.000000 16 1 0 0.720532 4.560703 0.000000 17 1 0 1.662868 3.334049 0.880921 18 1 0 1.662868 3.334049 -0.880921 19 8 0 -1.297603 3.120602 0.000000 20 1 0 -2.105909 0.797518 0.000000 21 1 0 -1.907121 -1.659285 0.000000 22 1 0 1.043549 -3.437901 -0.870974 23 1 0 1.043549 -3.437901 0.870974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2252430 0.5541751 0.4770832 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 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 **** 4 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 **** 5 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 **** 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 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 **** 10 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 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 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 0.4563240000D+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 **** 15 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 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.8480075486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+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= 369 RedAO= T EigKep= 1.26D-06 NBF= 257 112 NBsUse= 368 1.00D-06 EigRej= 8.92D-07 NBFU= 256 112 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -463.664531770 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (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 -- -19.10918 -10.26174 -10.19706 -10.18922 -10.18596 Alpha occ. eigenvalues -- -10.18556 -10.18231 -10.18215 -10.18041 -10.17395 Alpha occ. eigenvalues -- -10.17058 -1.04342 -0.87555 -0.80714 -0.76351 Alpha occ. eigenvalues -- -0.75748 -0.72916 -0.66004 -0.61863 -0.60016 Alpha occ. eigenvalues -- -0.56078 -0.50705 -0.47806 -0.46520 -0.46276 Alpha occ. eigenvalues -- -0.45757 -0.44864 -0.43296 -0.42560 -0.41194 Alpha occ. eigenvalues -- -0.38865 -0.38685 -0.37975 -0.37056 -0.35465 Alpha occ. eigenvalues -- -0.35061 -0.34646 -0.26896 -0.25782 -0.25630 Alpha virt. eigenvalues -- -0.06444 -0.02383 -0.00352 0.00601 0.01559 Alpha virt. eigenvalues -- 0.01852 0.02837 0.03500 0.04184 0.04561 Alpha virt. eigenvalues -- 0.05244 0.05340 0.05907 0.07017 0.07295 Alpha virt. eigenvalues -- 0.08011 0.08128 0.08896 0.10199 0.10552 Alpha virt. eigenvalues -- 0.10796 0.10860 0.12236 0.12935 0.13130 Alpha virt. eigenvalues -- 0.14262 0.14483 0.14755 0.14785 0.15995 Alpha virt. eigenvalues -- 0.16148 0.17347 0.17805 0.18521 0.18826 Alpha virt. eigenvalues -- 0.19197 0.19331 0.19404 0.19933 0.20544 Alpha virt. eigenvalues -- 0.21047 0.21282 0.21397 0.21916 0.23268 Alpha virt. eigenvalues -- 0.23824 0.23932 0.24395 0.24536 0.25173 Alpha virt. eigenvalues -- 0.25763 0.26499 0.27825 0.28383 0.28759 Alpha virt. eigenvalues -- 0.29724 0.29911 0.30681 0.31422 0.32675 Alpha virt. eigenvalues -- 0.33305 0.34256 0.34589 0.37498 0.38139 Alpha virt. eigenvalues -- 0.38400 0.38906 0.41776 0.41850 0.44450 Alpha virt. eigenvalues -- 0.45160 0.45464 0.47879 0.48875 0.50268 Alpha virt. eigenvalues -- 0.51021 0.51151 0.52865 0.52969 0.52999 Alpha virt. eigenvalues -- 0.54109 0.54123 0.54437 0.55781 0.56715 Alpha virt. eigenvalues -- 0.57024 0.58410 0.59392 0.59926 0.60017 Alpha virt. eigenvalues -- 0.60698 0.61166 0.63489 0.63749 0.64044 Alpha virt. eigenvalues -- 0.64487 0.65375 0.65442 0.66876 0.68118 Alpha virt. eigenvalues -- 0.68948 0.69125 0.69961 0.70477 0.71619 Alpha virt. eigenvalues -- 0.72330 0.73119 0.73769 0.75414 0.76227 Alpha virt. eigenvalues -- 0.76796 0.78114 0.80078 0.81648 0.81750 Alpha virt. eigenvalues -- 0.82322 0.84127 0.84580 0.84715 0.84911 Alpha virt. eigenvalues -- 0.86396 0.87657 0.89808 0.92510 0.93506 Alpha virt. eigenvalues -- 0.94511 0.98471 0.98637 0.99655 1.01537 Alpha virt. eigenvalues -- 1.04204 1.05097 1.05145 1.06202 1.07524 Alpha virt. eigenvalues -- 1.10860 1.12028 1.12934 1.12967 1.15412 Alpha virt. eigenvalues -- 1.16892 1.17323 1.18481 1.19239 1.20209 Alpha virt. eigenvalues -- 1.22431 1.23245 1.24190 1.26225 1.26440 Alpha virt. eigenvalues -- 1.27377 1.30154 1.30962 1.32460 1.33124 Alpha virt. eigenvalues -- 1.33270 1.34351 1.37136 1.37316 1.38632 Alpha virt. eigenvalues -- 1.39432 1.44381 1.44708 1.45801 1.48045 Alpha virt. eigenvalues -- 1.51167 1.53804 1.56921 1.60243 1.64504 Alpha virt. eigenvalues -- 1.66059 1.67097 1.70394 1.71013 1.71719 Alpha virt. eigenvalues -- 1.73770 1.74220 1.74226 1.77201 1.77971 Alpha virt. eigenvalues -- 1.80094 1.82133 1.85877 1.86216 1.87527 Alpha virt. eigenvalues -- 1.92659 1.96834 1.97742 1.98158 2.01939 Alpha virt. eigenvalues -- 2.02936 2.06351 2.13440 2.15212 2.17246 Alpha virt. eigenvalues -- 2.20630 2.22741 2.23021 2.26019 2.29298 Alpha virt. eigenvalues -- 2.31279 2.32979 2.34537 2.36613 2.37916 Alpha virt. eigenvalues -- 2.38510 2.41268 2.44379 2.44596 2.49895 Alpha virt. eigenvalues -- 2.52200 2.55249 2.58328 2.61666 2.63082 Alpha virt. eigenvalues -- 2.63583 2.65277 2.66766 2.72106 2.74674 Alpha virt. eigenvalues -- 2.74812 2.75909 2.76712 2.78547 2.78960 Alpha virt. eigenvalues -- 2.80786 2.86845 2.87797 2.88431 2.89412 Alpha virt. eigenvalues -- 2.91523 2.91698 2.95711 3.01086 3.03661 Alpha virt. eigenvalues -- 3.05917 3.06523 3.10353 3.11197 3.11602 Alpha virt. eigenvalues -- 3.12546 3.16013 3.18547 3.20670 3.23714 Alpha virt. eigenvalues -- 3.24509 3.26038 3.28005 3.31013 3.31954 Alpha virt. eigenvalues -- 3.34000 3.35361 3.36415 3.37294 3.38377 Alpha virt. eigenvalues -- 3.40085 3.42463 3.43099 3.44684 3.46623 Alpha virt. eigenvalues -- 3.46834 3.48174 3.50051 3.51091 3.51700 Alpha virt. eigenvalues -- 3.51965 3.54983 3.56191 3.56880 3.60095 Alpha virt. eigenvalues -- 3.61963 3.62363 3.63711 3.63937 3.64695 Alpha virt. eigenvalues -- 3.65422 3.67756 3.68895 3.72185 3.73153 Alpha virt. eigenvalues -- 3.73633 3.78361 3.81733 3.82970 3.85064 Alpha virt. eigenvalues -- 3.88784 3.91458 3.94914 3.97960 4.02559 Alpha virt. eigenvalues -- 4.07461 4.10925 4.11655 4.13824 4.16805 Alpha virt. eigenvalues -- 4.19270 4.19615 4.20895 4.23282 4.27632 Alpha virt. eigenvalues -- 4.30443 4.39767 4.51301 4.55397 4.67175 Alpha virt. eigenvalues -- 4.70561 4.82747 4.96163 5.08504 5.30961 Alpha virt. eigenvalues -- 5.40974 6.05857 6.82160 6.88263 7.05796 Alpha virt. eigenvalues -- 7.25347 7.30285 23.67885 23.90317 23.94827 Alpha virt. eigenvalues -- 24.00812 24.03103 24.06521 24.13571 24.17764 Alpha virt. eigenvalues -- 24.19258 24.23946 50.05982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.10918 -10.26174 -10.19706 -10.18922 -10.18596 1 1 C 1S 0.00000 -0.00001 0.00646 -0.00039 0.00037 2 2S 0.00000 0.00001 0.00517 -0.00030 0.00031 3 2PX 0.00000 -0.00001 -0.00007 0.00011 -0.00003 4 2PY 0.00001 0.00002 0.00025 0.00004 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00005 -0.00016 0.00143 -0.00027 0.00002 7 3PX -0.00003 0.00005 0.00018 -0.00055 0.00016 8 3PY -0.00006 -0.00029 0.00095 -0.00019 -0.00017 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00138 -0.00286 0.00796 0.00351 0.00117 11 4PX 0.00098 0.00045 -0.00087 0.00034 -0.00058 12 4PY -0.00035 -0.00109 0.00222 0.00281 -0.00064 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.02104 -0.03162 -0.01265 0.02132 -0.02808 15 5PX -0.00135 0.00363 0.00458 -0.00481 0.00401 16 5PY -0.00637 -0.00556 -0.00072 -0.00003 -0.00313 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00001 0.00001 -0.00011 0.00005 0.00000 19 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0.00541 202 6D-2 0.00551 203 7D 0 0.00402 204 7D+1 0.01328 205 7D-1 0.02162 206 7D+2 0.01658 207 7D-2 0.03053 208 11 C 1S 1.10325 209 2S 0.88509 210 2PX 0.23527 211 2PY 0.24337 212 2PZ 0.17653 213 3S 0.77664 214 3PX 0.50995 215 3PY 0.52766 216 3PZ 0.42980 217 4S 0.40603 218 4PX 0.22177 219 4PY 0.15737 220 4PZ 0.35669 221 5S -0.11924 222 5PX -0.06418 223 5PY -0.07251 224 5PZ 0.02852 225 6D 0 0.00167 226 6D+1 0.00082 227 6D-1 0.00160 228 6D+2 0.00548 229 6D-2 0.00558 230 7D 0 0.00446 231 7D+1 0.00859 232 7D-1 0.02142 233 7D+2 0.01934 234 7D-2 0.02402 235 12 H 1S 0.28068 236 2S 0.52497 237 3S 0.08429 238 4PX 0.01534 239 4PY 0.00585 240 4PZ 0.00625 241 13 H 1S 0.28148 242 2S 0.52337 243 3S 0.07397 244 4PX 0.01359 245 4PY 0.00808 246 4PZ 0.00611 247 14 C 1S 1.10370 248 2S 0.88460 249 2PX 0.24354 250 2PY 0.23245 251 2PZ 0.14178 252 3S 0.79475 253 3PX 0.49083 254 3PY 0.52603 255 3PZ 0.34513 256 4S 0.25130 257 4PX -0.00901 258 4PY 0.06376 259 4PZ 0.21956 260 5S -0.12659 261 5PX 0.04032 262 5PY -0.00571 263 5PZ 0.04680 264 6D 0 0.00257 265 6D+1 0.00494 266 6D-1 0.00210 267 6D+2 0.01289 268 6D-2 0.01206 269 7D 0 0.00359 270 7D+1 0.03754 271 7D-1 0.02655 272 7D+2 0.07576 273 7D-2 0.08359 274 15 C 1S 1.10314 275 2S 0.88529 276 2PX 0.22094 277 2PY 0.22263 278 2PZ 0.22057 279 3S 0.74773 280 3PX 0.49782 281 3PY 0.49584 282 3PZ 0.49241 283 4S 0.46507 284 4PX 0.28492 285 4PY 0.31929 286 4PZ 0.31051 287 5S 0.18954 288 5PX 0.01049 289 5PY 0.00550 290 5PZ 0.00159 291 6D 0 0.00249 292 6D+1 0.00332 293 6D-1 0.00050 294 6D+2 0.00223 295 6D-2 0.00292 296 7D 0 0.00241 297 7D+1 0.00829 298 7D-1 0.00406 299 7D+2 0.01206 300 7D-2 0.00986 301 16 H 1S 0.27874 302 2S 0.48443 303 3S 0.06202 304 4PX 0.00534 305 4PY 0.01489 306 4PZ 0.00497 307 17 H 1S 0.27611 308 2S 0.49294 309 3S 0.06742 310 4PX 0.00858 311 4PY 0.00501 312 4PZ 0.01148 313 18 H 1S 0.27611 314 2S 0.49294 315 3S 0.06742 316 4PX 0.00858 317 4PY 0.00501 318 4PZ 0.01148 319 19 O 1S 1.08395 320 2S 0.90893 321 2PX 0.32412 322 2PY 0.37835 323 2PZ 0.26709 324 3S 1.01440 325 3PX 0.67235 326 3PY 0.76027 327 3PZ 0.56832 328 4S 0.92706 329 4PX 0.38496 330 4PY 0.56856 331 4PZ 0.47951 332 5S 0.06711 333 5PX -0.00690 334 5PY 0.02663 335 5PZ 0.00869 336 6D 0 0.00048 337 6D+1 0.00059 338 6D-1 0.00012 339 6D+2 0.00100 340 6D-2 0.00109 341 7D 0 0.00187 342 7D+1 0.01069 343 7D-1 0.00215 344 7D+2 0.00702 345 7D-2 0.00696 346 20 H 1S 0.27852 347 2S 0.50573 348 3S 0.06338 349 4PX 0.01528 350 4PY 0.00736 351 4PZ 0.00561 352 21 H 1S 0.28144 353 2S 0.52151 354 3S 0.07534 355 4PX 0.01349 356 4PY 0.00812 357 4PZ 0.00628 358 22 H 1S 0.27949 359 2S 0.50631 360 3S 0.05831 361 4PX 0.00845 362 4PY 0.00496 363 4PZ 0.01121 364 23 H 1S 0.27949 365 2S 0.50631 366 3S 0.05831 367 4PX 0.00845 368 4PY 0.00496 369 4PZ 0.01121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.127719 -0.072199 -0.004690 -0.061703 -0.061703 -0.530814 2 C -0.072199 5.374803 0.371002 0.436913 0.436913 0.112790 3 H -0.004690 0.371002 0.563782 -0.026338 -0.026338 0.011794 4 H -0.061703 0.436913 -0.026338 0.564327 -0.038826 -0.006871 5 H -0.061703 0.436913 -0.026338 -0.038826 0.564327 -0.006871 6 C -0.530814 0.112790 0.011794 -0.006871 -0.006871 6.425907 7 C 0.619430 0.018873 0.001425 -0.012332 -0.012332 0.165944 8 C -0.063051 0.070577 -0.002723 0.005687 0.005687 -0.252212 9 C -0.096032 -0.009286 -0.000387 0.001526 0.001526 -0.812405 10 C -0.069049 -0.011304 0.002063 -0.004625 -0.004625 0.655391 11 C -0.177574 -0.182817 -0.001681 0.015443 0.015443 -0.487872 12 H -0.001340 0.001060 -0.000043 0.000037 0.000037 -0.058100 13 H 0.003651 0.000086 0.000000 0.000000 0.000000 0.022770 14 C 0.036390 -0.006413 -0.000035 0.000445 0.000445 -0.047969 15 C 0.005401 0.000253 0.000001 -0.000009 -0.000009 0.023632 16 H -0.000016 -0.000002 0.000000 0.000000 0.000000 -0.000420 17 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 18 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 19 O 0.001519 0.000080 0.000000 0.000000 0.000000 0.013442 20 H -0.002130 0.001338 -0.000002 0.000022 0.000022 0.026071 21 H 0.008945 -0.013633 0.000146 -0.000678 -0.000678 -0.117914 22 H 0.416532 -0.027983 -0.005782 0.008433 -0.007699 -0.042440 23 H 0.416532 -0.027983 -0.005782 -0.007699 0.008433 -0.042440 7 8 9 10 11 12 1 C 0.619430 -0.063051 -0.096032 -0.069049 -0.177574 -0.001340 2 C 0.018873 0.070577 -0.009286 -0.011304 -0.182817 0.001060 3 H 0.001425 -0.002723 -0.000387 0.002063 -0.001681 -0.000043 4 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 5 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 6 C 0.165944 -0.252212 -0.812405 0.655391 -0.487872 -0.058100 7 C 6.398254 0.518389 -0.221760 0.153530 -1.212036 0.029618 8 C 0.518389 6.261357 0.235038 -1.604642 0.502377 -0.010262 9 C -0.221760 0.235038 6.740579 -0.430651 0.316828 0.018364 10 C 0.153530 -1.604642 -0.430651 9.347320 -1.605372 0.014481 11 C -1.212036 0.502377 0.316828 -1.605372 8.185592 0.340965 12 H 0.029618 -0.010262 0.018364 0.014481 0.340965 0.588625 13 H -0.005961 0.021279 -0.096021 0.362022 0.024254 -0.006743 14 C -0.131447 0.117715 -0.393257 0.226856 0.182539 -0.005703 15 C 0.039678 -0.236620 0.072190 0.138181 -0.037744 0.002052 16 H 0.000862 0.003327 0.002114 -0.011333 -0.003160 -0.000001 17 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 18 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 19 O 0.089876 0.097142 -0.075023 -0.170674 0.003419 0.000015 20 H -0.035582 0.383477 -0.038851 0.019563 -0.003365 0.000097 21 H 0.421375 -0.004879 0.028020 -0.008701 0.016380 -0.000445 22 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 23 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 13 14 15 16 17 18 1 C 0.003651 0.036390 0.005401 -0.000016 0.000135 0.000135 2 C 0.000086 -0.006413 0.000253 -0.000002 0.000006 0.000006 3 H 0.000000 -0.000035 0.000001 0.000000 0.000000 0.000000 4 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 5 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 6 C 0.022770 -0.047969 0.023632 -0.000420 -0.001573 -0.001573 7 C -0.005961 -0.131447 0.039678 0.000862 -0.002404 -0.002404 8 C 0.021279 0.117715 -0.236620 0.003327 0.015337 0.015337 9 C -0.096021 -0.393257 0.072190 0.002114 -0.007549 -0.007549 10 C 0.362022 0.226856 0.138181 -0.011333 -0.030596 -0.030596 11 C 0.024254 0.182539 -0.037744 -0.003160 0.025023 0.025023 12 H -0.006743 -0.005703 0.002052 -0.000001 -0.000005 -0.000005 13 H 0.588282 0.014854 -0.020332 0.000122 -0.000807 -0.000807 14 C 0.014854 5.613445 -0.217277 -0.056747 -0.020871 -0.020871 15 C -0.020332 -0.217277 5.547014 0.445392 0.388152 0.388152 16 H 0.000122 -0.056747 0.445392 0.509990 -0.021912 -0.021912 17 H -0.000807 -0.020871 0.388152 -0.021912 0.550806 -0.034863 18 H -0.000807 -0.020871 0.388152 -0.021912 -0.034863 0.550806 19 O 0.000292 0.224512 -0.020419 0.004122 0.002663 0.002663 20 H -0.000421 -0.015187 0.003892 -0.000023 0.000002 0.000002 21 H 0.000124 0.002410 -0.000084 0.000000 0.000000 0.000000 22 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 23 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.001519 -0.002130 0.008945 0.416532 0.416532 2 C 0.000080 0.001338 -0.013633 -0.027983 -0.027983 3 H 0.000000 -0.000002 0.000146 -0.005782 -0.005782 4 H 0.000000 0.000022 -0.000678 0.008433 -0.007699 5 H 0.000000 0.000022 -0.000678 -0.007699 0.008433 6 C 0.013442 0.026071 -0.117914 -0.042440 -0.042440 7 C 0.089876 -0.035582 0.421375 0.005604 0.005604 8 C 0.097142 0.383477 -0.004879 0.003961 0.003961 9 C -0.075023 -0.038851 0.028020 0.002163 0.002163 10 C -0.170674 0.019563 -0.008701 -0.016210 -0.016210 11 C 0.003419 -0.003365 0.016380 -0.023338 -0.023338 12 H 0.000015 0.000097 -0.000445 0.002335 0.002335 13 H 0.000292 -0.000421 0.000124 -0.000020 -0.000020 14 C 0.224512 -0.015187 0.002410 0.000499 0.000499 15 C -0.020419 0.003892 -0.000084 -0.000035 -0.000035 16 H 0.004122 -0.000023 0.000000 0.000000 0.000000 17 H 0.002663 0.000002 0.000000 0.000000 0.000000 18 H 0.002663 0.000002 0.000000 0.000000 0.000000 19 O 8.283745 0.007798 0.000201 0.000000 0.000000 20 H 0.007798 0.534939 -0.005817 0.000021 0.000021 21 H 0.000201 -0.005817 0.581678 -0.000131 -0.000131 22 H 0.000000 0.000021 -0.000131 0.600217 -0.047384 23 H 0.000000 0.000021 -0.000131 -0.047384 0.600217 Mulliken charges: 1 1 C -0.496089 2 C -0.473082 3 H 0.123590 4 H 0.126250 5 H 0.126250 6 C 0.951734 7 C -0.832201 8 C -0.086261 9 C 0.768260 10 C -0.904818 11 C 0.105013 12 H 0.082627 13 H 0.093396 14 C 0.495170 15 C -0.521423 16 H 0.149598 17 H 0.138459 18 H 0.138459 19 O -0.465372 20 H 0.124113 21 H 0.093814 22 H 0.131257 23 H 0.131257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233575 2 C -0.096993 6 C 0.951734 7 C -0.738387 8 C 0.037852 9 C 0.768260 10 C -0.811422 11 C 0.187640 14 C 0.495170 15 C -0.094907 19 O -0.465372 Electronic spatial extent (au): = 2340.6832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6453 Y= -2.7293 Z= 0.0000 Tot= 3.8008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3628 YY= -66.8764 ZZ= -68.4876 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5461 YY= 0.0326 ZZ= -1.5787 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1753 YYY= -25.1645 ZZZ= 0.0000 XYY= 31.2297 XXY= -7.4851 XXZ= 0.0000 XZZ= -1.1093 YZZ= 4.7791 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.2235 YYYY= -2591.9804 ZZZZ= -97.5180 XXXY= -45.6412 XXXZ= 0.0000 YYYX= 26.7809 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -548.9719 XXZZ= -104.3638 YYZZ= -443.6536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.5600 N-N= 5.638480075486D+02 E-N=-2.205669890506D+03 KE= 4.616499477042D+02 Symmetry A' KE= 4.454843781788D+02 Symmetry A" KE= 1.616556952549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.109182 29.126515 2 O -10.261739 15.956621 3 O -10.197057 15.953610 4 O -10.189219 15.950944 5 O -10.185958 15.951694 6 O -10.185556 15.955121 7 O -10.182306 15.951690 8 O -10.182149 15.951356 9 O -10.180413 15.952598 10 O -10.173952 15.953016 11 O -10.170584 15.955136 12 O -1.043418 2.665588 13 O -0.875547 1.497079 14 O -0.807143 1.486060 15 O -0.763511 1.519455 16 O -0.757484 1.566097 17 O -0.729164 1.512723 18 O -0.660045 1.442251 19 O -0.618629 1.471405 20 O -0.600162 1.543697 21 O -0.560784 1.355718 22 O -0.507050 1.412134 23 O -0.478059 1.557130 24 O -0.465200 0.902780 25 O -0.462757 1.440485 26 O -0.457569 1.233984 27 O -0.448639 1.076629 28 O -0.432959 1.272568 29 O -0.425602 1.880445 30 O -0.411940 1.243611 31 O -0.388646 1.026061 32 O -0.386850 1.364438 33 O -0.379751 1.364757 34 O -0.370561 1.297537 35 O -0.354647 1.501923 36 O -0.350614 1.363342 37 O -0.346459 1.434364 38 O -0.268958 1.122646 39 O -0.257816 1.293790 40 O -0.256299 2.317979 41 V -0.064441 1.551240 42 V -0.023835 1.254789 43 V -0.003520 0.321323 44 V 0.006007 0.332819 45 V 0.015592 0.298603 46 V 0.018523 1.063955 47 V 0.028370 0.302249 48 V 0.035001 0.269475 49 V 0.041843 0.603226 50 V 0.045607 0.263137 51 V 0.052437 0.415081 52 V 0.053397 0.285739 53 V 0.059069 0.269048 54 V 0.070170 0.316210 55 V 0.072945 0.274475 56 V 0.080113 0.297062 57 V 0.081284 0.315439 58 V 0.088955 0.337620 59 V 0.101988 0.365164 60 V 0.105516 0.368569 61 V 0.107957 0.377223 62 V 0.108595 0.419581 63 V 0.122361 0.453595 64 V 0.129347 0.411770 65 V 0.131305 0.427030 66 V 0.142615 0.400224 67 V 0.144835 0.638501 68 V 0.147555 0.937208 69 V 0.147846 0.413840 70 V 0.159948 0.347642 71 V 0.161479 0.797205 72 V 0.173475 0.749194 73 V 0.178052 0.601986 74 V 0.185208 0.786289 75 V 0.188259 0.639503 76 V 0.191970 0.847948 77 V 0.193312 0.464727 78 V 0.194036 0.738212 79 V 0.199332 0.728951 80 V 0.205438 0.718279 81 V 0.210471 0.771982 82 V 0.212817 0.966062 83 V 0.213971 0.643592 84 V 0.219156 0.827023 85 V 0.232677 0.712883 86 V 0.238242 0.885675 87 V 0.239324 0.596769 88 V 0.243946 0.695845 89 V 0.245365 0.828784 90 V 0.251733 0.927767 91 V 0.257632 0.979327 92 V 0.264991 1.121564 93 V 0.278252 0.707672 94 V 0.283831 1.377934 95 V 0.287594 1.080025 96 V 0.297240 0.958776 97 V 0.299108 1.058127 98 V 0.306809 0.696597 99 V 0.314217 1.011858 100 V 0.326751 0.963614 101 V 0.333049 1.030312 102 V 0.342558 1.067693 103 V 0.345886 1.367741 104 V 0.374983 0.873002 105 V 0.381388 0.870805 106 V 0.383999 1.074867 107 V 0.389061 1.444760 108 V 0.417761 0.947866 109 V 0.418501 1.192971 110 V 0.444505 0.956107 111 V 0.451598 1.298377 112 V 0.454639 1.338609 113 V 0.478789 1.648585 114 V 0.488753 1.588590 115 V 0.502680 1.470205 116 V 0.510211 1.152158 117 V 0.511512 1.606824 118 V 0.528648 1.319672 119 V 0.529694 1.296636 120 V 0.529994 1.440447 121 V 0.541090 1.636280 122 V 0.541232 1.385946 123 V 0.544370 1.866830 124 V 0.557812 1.408337 125 V 0.567146 1.396641 126 V 0.570245 1.776195 127 V 0.584103 1.549526 128 V 0.593924 1.564819 129 V 0.599263 1.345343 130 V 0.600167 1.408596 131 V 0.606984 1.567128 132 V 0.611663 1.719757 133 V 0.634891 1.941821 134 V 0.637486 1.683896 135 V 0.640442 1.923881 136 V 0.644866 1.438156 137 V 0.653748 1.522956 138 V 0.654419 1.728787 139 V 0.668764 1.831175 140 V 0.681180 2.171647 141 V 0.689479 1.779965 142 V 0.691255 1.538657 143 V 0.699610 2.307589 144 V 0.704769 1.581042 145 V 0.716193 1.701165 146 V 0.723304 1.450634 147 V 0.731189 1.388980 148 V 0.737691 1.829463 149 V 0.754142 1.739153 150 V 0.762269 1.408070 151 V 0.767957 1.823239 152 V 0.781140 2.202577 153 V 0.800783 2.265557 154 V 0.816482 1.527622 155 V 0.817503 1.812986 156 V 0.823218 1.938094 157 V 0.841274 2.007851 158 V 0.845798 1.935200 159 V 0.847145 1.536592 160 V 0.849114 1.700171 161 V 0.863961 1.709348 162 V 0.876569 1.805808 163 V 0.898077 1.804247 164 V 0.925097 1.488633 165 V 0.935058 1.929067 166 V 0.945113 1.630659 167 V 0.984712 1.646727 168 V 0.986374 1.583624 169 V 0.996555 2.028417 170 V 1.015366 1.894388 171 V 1.042043 1.959115 172 V 1.050968 1.624490 173 V 1.051452 1.633343 174 V 1.062017 1.604346 175 V 1.075244 1.781437 176 V 1.108596 1.946545 177 V 1.120276 1.946808 178 V 1.129344 2.111724 179 V 1.129671 2.167032 180 V 1.154124 1.915194 181 V 1.168920 1.893467 182 V 1.173225 2.062190 183 V 1.184806 2.121411 184 V 1.192386 2.101722 185 V 1.202088 2.098213 186 V 1.224307 1.945950 187 V 1.232447 2.228156 188 V 1.241898 2.193335 189 V 1.262250 1.956837 190 V 1.264402 2.274587 191 V 1.273766 2.033754 192 V 1.301536 2.303712 193 V 1.309618 2.434050 194 V 1.324600 2.467597 195 V 1.331240 2.408139 196 V 1.332700 2.132083 197 V 1.343507 2.567108 198 V 1.371362 2.227431 199 V 1.373160 2.659621 200 V 1.386316 2.479524 201 V 1.394323 2.589194 202 V 1.443809 2.421565 203 V 1.447078 2.099158 204 V 1.458010 2.102661 205 V 1.480454 2.641727 206 V 1.511674 2.588435 207 V 1.538045 2.834136 208 V 1.569212 2.969302 209 V 1.602425 2.208556 210 V 1.645036 2.407337 211 V 1.660590 2.794162 212 V 1.670973 3.133150 213 V 1.703940 2.938743 214 V 1.710126 2.384826 215 V 1.717190 2.837189 216 V 1.737702 2.452248 217 V 1.742200 3.047962 218 V 1.742259 2.466132 219 V 1.772012 3.066656 220 V 1.779709 2.620203 221 V 1.800941 2.768971 222 V 1.821335 3.464220 223 V 1.858768 2.743116 224 V 1.862161 2.910085 225 V 1.875265 2.954669 226 V 1.926588 3.024205 227 V 1.968339 2.965347 228 V 1.977418 2.992980 229 V 1.981584 3.174708 230 V 2.019394 2.890014 231 V 2.029358 3.148224 232 V 2.063512 2.992387 233 V 2.134400 3.544366 234 V 2.152124 3.623879 235 V 2.172459 3.732962 236 V 2.206298 3.794107 237 V 2.227414 3.883353 238 V 2.230210 3.745297 239 V 2.260187 3.629824 240 V 2.292985 3.831727 241 V 2.312791 3.913957 242 V 2.329790 3.651732 243 V 2.345367 4.059749 244 V 2.366130 4.114834 245 V 2.379159 3.197451 246 V 2.385100 4.399897 247 V 2.412676 3.446678 248 V 2.443793 3.287266 249 V 2.445957 3.720017 250 V 2.498949 3.848014 251 V 2.521997 3.806435 252 V 2.552490 3.616715 253 V 2.583276 4.051277 254 V 2.616662 4.407374 255 V 2.630816 4.395223 256 V 2.635828 3.893698 257 V 2.652771 4.284269 258 V 2.667658 5.736440 259 V 2.721065 4.121853 260 V 2.746742 4.220809 261 V 2.748116 4.309461 262 V 2.759085 4.108846 263 V 2.767122 4.285739 264 V 2.785466 4.207110 265 V 2.789600 4.440506 266 V 2.807862 5.891027 267 V 2.868454 6.125594 268 V 2.877972 6.153197 269 V 2.884306 4.865131 270 V 2.894124 4.546190 271 V 2.915226 5.017430 272 V 2.916975 6.022661 273 V 2.957112 6.121016 274 V 3.010863 5.047962 275 V 3.036606 5.332477 276 V 3.059168 5.786133 277 V 3.065227 4.935867 278 V 3.103533 5.512905 279 V 3.111971 6.326729 280 V 3.116023 5.156145 281 V 3.125463 5.249952 282 V 3.160131 5.513006 283 V 3.185465 5.590408 284 V 3.206705 5.740386 285 V 3.237142 5.865843 286 V 3.245092 5.723535 287 V 3.260383 6.243245 288 V 3.280051 5.289595 289 V 3.310127 5.028350 290 V 3.319538 5.756477 291 V 3.339996 5.743790 292 V 3.353614 5.098604 293 V 3.364154 5.109482 294 V 3.372940 5.875707 295 V 3.383766 5.095582 296 V 3.400854 5.758283 297 V 3.424626 5.525128 298 V 3.430993 5.651804 299 V 3.446841 6.331972 300 V 3.466231 5.258562 301 V 3.468342 6.082778 302 V 3.481736 5.739522 303 V 3.500510 5.881894 304 V 3.510910 5.231812 305 V 3.516996 6.016402 306 V 3.519651 5.215757 307 V 3.549831 6.158890 308 V 3.561906 5.284662 309 V 3.568797 6.198757 310 V 3.600945 5.851256 311 V 3.619629 5.331640 312 V 3.623630 6.083611 313 V 3.637107 5.977007 314 V 3.639369 5.382998 315 V 3.646948 5.372312 316 V 3.654223 5.859904 317 V 3.677560 6.010100 318 V 3.688950 5.424352 319 V 3.721847 5.965586 320 V 3.731532 5.451055 321 V 3.736330 5.947762 322 V 3.783607 6.239671 323 V 3.817333 5.607015 324 V 3.829701 6.262564 325 V 3.850637 6.391359 326 V 3.887837 5.874510 327 V 3.914577 5.943498 328 V 3.949135 6.349071 329 V 3.979603 6.268042 330 V 4.025591 6.352010 331 V 4.074607 6.339887 332 V 4.109249 6.462661 333 V 4.116550 6.072662 334 V 4.138237 6.260659 335 V 4.168048 6.557805 336 V 4.192697 6.204270 337 V 4.196149 6.228575 338 V 4.208954 6.187724 339 V 4.232821 6.361334 340 V 4.276317 6.395538 341 V 4.304426 6.589066 342 V 4.397668 7.108431 343 V 4.513012 7.150069 344 V 4.553968 6.887821 345 V 4.671749 7.184955 346 V 4.705614 7.778552 347 V 4.827474 7.704387 348 V 4.961633 8.289957 349 V 5.085042 11.821310 350 V 5.309611 8.525830 351 V 5.409741 11.664071 352 V 6.058568 12.273198 353 V 6.821599 10.209117 354 V 6.882626 10.277997 355 V 7.057959 10.457971 356 V 7.253471 10.686486 357 V 7.302847 10.678685 358 V 23.678848 60.277995 359 V 23.903169 60.292723 360 V 23.948272 60.327064 361 V 24.008123 60.376629 362 V 24.031030 60.371423 363 V 24.065206 60.391688 364 V 24.135714 60.463241 365 V 24.177642 60.491390 366 V 24.192582 60.486775 367 V 24.239457 60.496906 368 V 50.059823 123.678103 Total kinetic energy from orbitals= 4.616499477042D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C10H12O Storage needed: 410462 in NPA, 546307 in NBO ( 33551557 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99923 -10.04316 2 C 1 S Val( 2S) 1.01782 -0.23485 3 C 1 S Ryd( 3S) 0.00195 0.99034 4 C 1 S Ryd( 4S) 0.00021 1.10155 5 C 1 S Ryd( 5S) 0.00000 22.90932 6 C 1 px Val( 2p) 1.12342 -0.10265 7 C 1 px Ryd( 4p) 0.00328 0.62635 8 C 1 px Ryd( 3p) 0.00029 0.40012 9 C 1 px Ryd( 5p) 0.00014 3.23752 10 C 1 py Val( 2p) 1.04803 -0.08824 11 C 1 py Ryd( 4p) 0.00145 0.59690 12 C 1 py Ryd( 3p) 0.00045 0.35565 13 C 1 py Ryd( 5p) 0.00016 3.33806 14 C 1 pz Val( 2p) 1.19854 -0.10006 15 C 1 pz Ryd( 4p) 0.00172 0.61201 16 C 1 pz Ryd( 3p) 0.00014 0.24560 17 C 1 pz Ryd( 5p) 0.00006 3.21624 18 C 1 dxy Ryd( 3d) 0.00049 1.86695 19 C 1 dxy Ryd( 4d) 0.00022 3.25896 20 C 1 dxz Ryd( 3d) 0.00146 1.80001 21 C 1 dxz Ryd( 4d) 0.00009 3.08074 22 C 1 dyz Ryd( 3d) 0.00046 1.67693 23 C 1 dyz Ryd( 4d) 0.00006 2.73040 24 C 1 dx2y2 Ryd( 3d) 0.00100 1.85520 25 C 1 dx2y2 Ryd( 4d) 0.00022 3.28172 26 C 1 dz2 Ryd( 3d) 0.00114 1.82790 27 C 1 dz2 Ryd( 4d) 0.00008 3.06268 28 C 2 S Cor( 1S) 1.99938 -10.02963 29 C 2 S Val( 2S) 1.08416 -0.25670 30 C 2 S Ryd( 3S) 0.00068 0.73092 31 C 2 S Ryd( 4S) 0.00020 0.92944 32 C 2 S Ryd( 5S) 0.00000 23.19844 33 C 2 px Val( 2p) 1.10754 -0.09316 34 C 2 px Ryd( 4p) 0.00114 0.50975 35 C 2 px Ryd( 3p) 0.00023 0.22237 36 C 2 px Ryd( 5p) 0.00010 3.23959 37 C 2 py Val( 2p) 1.16941 -0.09880 38 C 2 py Ryd( 4p) 0.00223 0.69812 39 C 2 py Ryd( 3p) 0.00025 0.21936 40 C 2 py Ryd( 5p) 0.00005 3.26332 41 C 2 pz Val( 2p) 1.20451 -0.09848 42 C 2 pz Ryd( 4p) 0.00068 0.52108 43 C 2 pz Ryd( 3p) 0.00007 0.20923 44 C 2 pz Ryd( 5p) 0.00002 3.19662 45 C 2 dxy Ryd( 3d) 0.00089 1.90061 46 C 2 dxy Ryd( 4d) 0.00001 2.96541 47 C 2 dxz Ryd( 3d) 0.00140 1.90579 48 C 2 dxz Ryd( 4d) 0.00005 2.93055 49 C 2 dyz Ryd( 3d) 0.00029 1.65919 50 C 2 dyz Ryd( 4d) 0.00004 2.65822 51 C 2 dx2y2 Ryd( 3d) 0.00078 1.83694 52 C 2 dx2y2 Ryd( 4d) 0.00006 2.85610 53 C 2 dz2 Ryd( 3d) 0.00128 1.85255 54 C 2 dz2 Ryd( 4d) 0.00005 2.90003 55 H 3 S Val( 1S) 0.79314 0.03158 56 H 3 S Ryd( 2S) 0.00052 0.64427 57 H 3 S Ryd( 3S) 0.00010 2.13216 58 H 3 px Ryd( 2p) 0.00010 2.10580 59 H 3 py Ryd( 2p) 0.00023 2.82116 60 H 3 pz Ryd( 2p) 0.00010 1.93877 61 H 4 S Val( 1S) 0.80021 0.02777 62 H 4 S Ryd( 2S) 0.00089 0.65712 63 H 4 S Ryd( 3S) 0.00011 2.18101 64 H 4 px Ryd( 2p) 0.00017 2.30653 65 H 4 py Ryd( 2p) 0.00012 2.03977 66 H 4 pz Ryd( 2p) 0.00020 2.53188 67 H 5 S Val( 1S) 0.80021 0.02777 68 H 5 S Ryd( 2S) 0.00089 0.65712 69 H 5 S Ryd( 3S) 0.00011 2.18101 70 H 5 px Ryd( 2p) 0.00017 2.30653 71 H 5 py Ryd( 2p) 0.00012 2.03977 72 H 5 pz Ryd( 2p) 0.00020 2.53188 73 C 6 S Cor( 1S) 1.99903 -10.04883 74 C 6 S Val( 2S) 0.89021 -0.14881 75 C 6 S Ryd( 3S) 0.00079 0.96029 76 C 6 S Ryd( 4S) 0.00022 1.90692 77 C 6 S Ryd( 5S) 0.00001 20.95645 78 C 6 px Val( 2p) 1.08209 -0.06094 79 C 6 px Ryd( 4p) 0.00407 0.99750 80 C 6 px Ryd( 3p) 0.00040 0.74200 81 C 6 px Ryd( 5p) 0.00015 3.53194 82 C 6 py Val( 2p) 1.05549 -0.06040 83 C 6 py Ryd( 4p) 0.00633 1.22374 84 C 6 py Ryd( 3p) 0.00038 0.97849 85 C 6 py Ryd( 5p) 0.00008 3.29783 86 C 6 pz Val( 2p) 0.95133 -0.10974 87 C 6 pz Ryd( 3p) 0.00106 0.57923 88 C 6 pz Ryd( 4p) 0.00034 0.62050 89 C 6 pz Ryd( 5p) 0.00004 2.57132 90 C 6 dxy Ryd( 3d) 0.00074 2.03196 91 C 6 dxy Ryd( 4d) 0.00084 3.79657 92 C 6 dxz Ryd( 3d) 0.00011 1.17081 93 C 6 dxz Ryd( 4d) 0.00030 3.44036 94 C 6 dyz Ryd( 3d) 0.00030 1.12928 95 C 6 dyz Ryd( 4d) 0.00026 3.47419 96 C 6 dx2y2 Ryd( 3d) 0.00084 2.05143 97 C 6 dx2y2 Ryd( 4d) 0.00079 3.65623 98 C 6 dz2 Ryd( 3d) 0.00132 1.64579 99 C 6 dz2 Ryd( 4d) 0.00008 3.55422 100 C 7 S Cor( 1S) 1.99904 -10.02995 101 C 7 S Val( 2S) 0.93759 -0.16010 102 C 7 S Ryd( 4S) 0.00109 1.38409 103 C 7 S Ryd( 3S) 0.00013 1.17592 104 C 7 S Ryd( 5S) 0.00001 20.82145 105 C 7 px Val( 2p) 1.14302 -0.05830 106 C 7 px Ryd( 4p) 0.00523 1.02576 107 C 7 px Ryd( 3p) 0.00030 0.56553 108 C 7 px Ryd( 5p) 0.00010 3.42285 109 C 7 py Val( 2p) 1.10567 -0.05877 110 C 7 py Ryd( 4p) 0.00392 1.16058 111 C 7 py Ryd( 3p) 0.00039 0.67021 112 C 7 py Ryd( 5p) 0.00016 3.46316 113 C 7 pz Val( 2p) 1.01160 -0.11598 114 C 7 pz Ryd( 4p) 0.00103 0.52512 115 C 7 pz Ryd( 3p) 0.00051 0.35142 116 C 7 pz Ryd( 5p) 0.00002 2.81142 117 C 7 dxy Ryd( 3d) 0.00077 2.22593 118 C 7 dxy Ryd( 4d) 0.00082 3.61934 119 C 7 dxz Ryd( 3d) 0.00037 1.44544 120 C 7 dxz Ryd( 4d) 0.00004 2.95596 121 C 7 dyz Ryd( 3d) 0.00026 1.46722 122 C 7 dyz Ryd( 4d) 0.00010 2.98178 123 C 7 dx2y2 Ryd( 3d) 0.00084 2.24094 124 C 7 dx2y2 Ryd( 4d) 0.00029 3.59761 125 C 7 dz2 Ryd( 3d) 0.00129 1.90109 126 C 7 dz2 Ryd( 4d) 0.00008 3.28262 127 C 8 S Cor( 1S) 1.99907 -10.03153 128 C 8 S Val( 2S) 0.94165 -0.16013 129 C 8 S Ryd( 3S) 0.00163 1.17892 130 C 8 S Ryd( 4S) 0.00010 1.55452 131 C 8 S Ryd( 5S) 0.00001 20.70285 132 C 8 px Val( 2p) 1.16275 -0.05792 133 C 8 px Ryd( 4p) 0.00688 1.03383 134 C 8 px Ryd( 3p) 0.00028 0.43183 135 C 8 px Ryd( 5p) 0.00009 3.51240 136 C 8 py Val( 2p) 1.08059 -0.04763 137 C 8 py Ryd( 4p) 0.00492 1.08997 138 C 8 py Ryd( 3p) 0.00038 0.64336 139 C 8 py Ryd( 5p) 0.00019 3.50839 140 C 8 pz Val( 2p) 0.93339 -0.10956 141 C 8 pz Ryd( 4p) 0.00071 0.53029 142 C 8 pz Ryd( 3p) 0.00047 0.32452 143 C 8 pz Ryd( 5p) 0.00002 2.80231 144 C 8 dxy Ryd( 3d) 0.00082 2.17624 145 C 8 dxy Ryd( 4d) 0.00066 3.65190 146 C 8 dxz Ryd( 3d) 0.00037 1.35947 147 C 8 dxz Ryd( 4d) 0.00006 2.98883 148 C 8 dyz Ryd( 3d) 0.00024 1.41692 149 C 8 dyz Ryd( 4d) 0.00016 3.04992 150 C 8 dx2y2 Ryd( 3d) 0.00076 2.29299 151 C 8 dx2y2 Ryd( 4d) 0.00052 3.66456 152 C 8 dz2 Ryd( 3d) 0.00133 1.87164 153 C 8 dz2 Ryd( 4d) 0.00007 3.34026 154 C 9 S Cor( 1S) 1.99891 -10.03963 155 C 9 S Val( 2S) 0.90660 -0.14645 156 C 9 S Ryd( 3S) 0.00121 1.06856 157 C 9 S Ryd( 4S) 0.00010 2.38497 158 C 9 S Ryd( 5S) 0.00001 20.34947 159 C 9 px Val( 2p) 1.09898 -0.06765 160 C 9 px Ryd( 4p) 0.00553 1.28962 161 C 9 px Ryd( 3p) 0.00030 0.61610 162 C 9 px Ryd( 5p) 0.00017 3.55750 163 C 9 py Val( 2p) 1.08931 -0.07437 164 C 9 py Ryd( 4p) 0.00636 1.31941 165 C 9 py Ryd( 3p) 0.00014 0.79665 166 C 9 py Ryd( 5p) 0.00012 3.43530 167 C 9 pz Val( 2p) 1.04947 -0.11480 168 C 9 pz Ryd( 4p) 0.00084 0.59496 169 C 9 pz Ryd( 3p) 0.00023 0.49902 170 C 9 pz Ryd( 5p) 0.00003 2.67908 171 C 9 dxy Ryd( 3d) 0.00081 1.93232 172 C 9 dxy Ryd( 4d) 0.00067 3.78363 173 C 9 dxz Ryd( 3d) 0.00028 1.21178 174 C 9 dxz Ryd( 4d) 0.00023 3.28082 175 C 9 dyz Ryd( 3d) 0.00025 1.15723 176 C 9 dyz Ryd( 4d) 0.00015 3.27175 177 C 9 dx2y2 Ryd( 3d) 0.00102 2.16971 178 C 9 dx2y2 Ryd( 4d) 0.00078 3.69387 179 C 9 dz2 Ryd( 3d) 0.00121 1.61233 180 C 9 dz2 Ryd( 4d) 0.00005 3.45136 181 C 10 S Cor( 1S) 1.99908 -10.03887 182 C 10 S Val( 2S) 0.93773 -0.16706 183 C 10 S Ryd( 3S) 0.00116 1.24768 184 C 10 S Ryd( 4S) 0.00011 1.30670 185 C 10 S Ryd( 5S) 0.00001 20.91298 186 C 10 px Val( 2p) 1.13403 -0.05925 187 C 10 px Ryd( 4p) 0.00570 1.00644 188 C 10 px Ryd( 3p) 0.00030 0.55688 189 C 10 px Ryd( 5p) 0.00012 3.43723 190 C 10 py Val( 2p) 1.10304 -0.06167 191 C 10 py Ryd( 4p) 0.00355 1.14541 192 C 10 py Ryd( 3p) 0.00040 0.62330 193 C 10 py Ryd( 5p) 0.00017 3.44442 194 C 10 pz Val( 2p) 0.97388 -0.11987 195 C 10 pz Ryd( 4p) 0.00097 0.51939 196 C 10 pz Ryd( 3p) 0.00051 0.33919 197 C 10 pz Ryd( 5p) 0.00002 2.79148 198 C 10 dxy Ryd( 3d) 0.00080 2.20526 199 C 10 dxy Ryd( 4d) 0.00082 3.66773 200 C 10 dxz Ryd( 3d) 0.00031 1.38097 201 C 10 dxz Ryd( 4d) 0.00006 2.99691 202 C 10 dyz Ryd( 3d) 0.00033 1.40697 203 C 10 dyz Ryd( 4d) 0.00013 3.02235 204 C 10 dx2y2 Ryd( 3d) 0.00065 2.21910 205 C 10 dx2y2 Ryd( 4d) 0.00039 3.62243 206 C 10 dz2 Ryd( 3d) 0.00133 1.85072 207 C 10 dz2 Ryd( 4d) 0.00009 3.32008 208 C 11 S Cor( 1S) 1.99904 -10.03199 209 C 11 S Val( 2S) 0.93622 -0.16286 210 C 11 S Ryd( 4S) 0.00125 1.32932 211 C 11 S Ryd( 3S) 0.00010 0.74730 212 C 11 S Ryd( 5S) 0.00001 21.40504 213 C 11 px Val( 2p) 1.15364 -0.06528 214 C 11 px Ryd( 4p) 0.00622 1.05338 215 C 11 px Ryd( 3p) 0.00026 0.40540 216 C 11 px Ryd( 5p) 0.00009 3.48107 217 C 11 py Val( 2p) 1.08599 -0.05904 218 C 11 py Ryd( 4p) 0.00453 1.00661 219 C 11 py Ryd( 3p) 0.00042 0.62233 220 C 11 py Ryd( 5p) 0.00016 3.50434 221 C 11 pz Val( 2p) 1.01097 -0.11807 222 C 11 pz Ryd( 4p) 0.00099 0.51907 223 C 11 pz Ryd( 3p) 0.00044 0.32722 224 C 11 pz Ryd( 5p) 0.00003 2.80578 225 C 11 dxy Ryd( 3d) 0.00080 2.04239 226 C 11 dxy Ryd( 4d) 0.00072 3.63558 227 C 11 dxz Ryd( 3d) 0.00035 1.28906 228 C 11 dxz Ryd( 4d) 0.00004 3.06507 229 C 11 dyz Ryd( 3d) 0.00022 1.34460 230 C 11 dyz Ryd( 4d) 0.00019 3.11228 231 C 11 dx2y2 Ryd( 3d) 0.00074 2.19896 232 C 11 dx2y2 Ryd( 4d) 0.00050 3.70046 233 C 11 dz2 Ryd( 3d) 0.00138 1.78308 234 C 11 dz2 Ryd( 4d) 0.00005 3.38434 235 H 12 S Val( 1S) 0.79452 0.03610 236 H 12 S Ryd( 2S) 0.00082 1.30233 237 H 12 S Ryd( 3S) 0.00014 1.78749 238 H 12 px Ryd( 2p) 0.00036 2.86110 239 H 12 py Ryd( 2p) 0.00011 2.64974 240 H 12 pz Ryd( 2p) 0.00020 1.93332 241 H 13 S Val( 1S) 0.79163 0.03768 242 H 13 S Ryd( 2S) 0.00062 1.21027 243 H 13 S Ryd( 3S) 0.00016 1.79299 244 H 13 px Ryd( 2p) 0.00034 2.83670 245 H 13 py Ryd( 2p) 0.00015 2.69617 246 H 13 pz Ryd( 2p) 0.00021 1.92001 247 C 14 S Cor( 1S) 1.99928 -10.13534 248 C 14 S Val( 2S) 0.84566 -0.15431 249 C 14 S Ryd( 3S) 0.00403 0.93530 250 C 14 S Ryd( 4S) 0.00015 2.37729 251 C 14 S Ryd( 5S) 0.00003 20.89766 252 C 14 px Val( 2p) 0.84661 -0.02163 253 C 14 px Ryd( 4p) 0.01542 1.23198 254 C 14 px Ryd( 3p) 0.00046 0.52925 255 C 14 px Ryd( 5p) 0.00011 2.74796 256 C 14 py Val( 2p) 0.97871 -0.03938 257 C 14 py Ryd( 4p) 0.00568 1.31108 258 C 14 py Ryd( 3p) 0.00059 0.49927 259 C 14 py Ryd( 5p) 0.00019 2.43522 260 C 14 pz Val( 2p) 0.73200 -0.11327 261 C 14 pz Ryd( 4p) 0.00087 0.72046 262 C 14 pz Ryd( 3p) 0.00043 0.37983 263 C 14 pz Ryd( 5p) 0.00019 2.53004 264 C 14 dxy Ryd( 4d) 0.00132 3.43422 265 C 14 dxy Ryd( 3d) 0.00006 3.42319 266 C 14 dxz Ryd( 4d) 0.00104 2.85745 267 C 14 dxz Ryd( 3d) 0.00005 2.51147 268 C 14 dyz Ryd( 4d) 0.00058 2.70859 269 C 14 dyz Ryd( 3d) 0.00011 2.39978 270 C 14 dx2y2 Ryd( 4d) 0.00166 3.28565 271 C 14 dx2y2 Ryd( 3d) 0.00004 3.17198 272 C 14 dz2 Ryd( 4d) 0.00021 2.93876 273 C 14 dz2 Ryd( 3d) 0.00012 2.73258 274 C 15 S Cor( 1S) 1.99928 -10.03393 275 C 15 S Val( 2S) 1.11453 -0.26965 276 C 15 S Ryd( 3S) 0.00045 0.78605 277 C 15 S Ryd( 4S) 0.00026 1.08836 278 C 15 S Ryd( 5S) 0.00000 23.25648 279 C 15 px Val( 2p) 1.14441 -0.10842 280 C 15 px Ryd( 4p) 0.00174 0.63702 281 C 15 px Ryd( 3p) 0.00016 0.36061 282 C 15 px Ryd( 5p) 0.00004 2.92478 283 C 15 py Val( 2p) 1.19155 -0.11066 284 C 15 py Ryd( 4p) 0.00198 0.79018 285 C 15 py Ryd( 3p) 0.00029 0.30977 286 C 15 py Ryd( 5p) 0.00006 3.01089 287 C 15 pz Val( 2p) 1.20510 -0.11094 288 C 15 pz Ryd( 4p) 0.00013 0.58279 289 C 15 pz Ryd( 3p) 0.00002 0.26981 290 C 15 pz Ryd( 5p) 0.00003 2.98345 291 C 15 dxy Ryd( 3d) 0.00161 1.77555 292 C 15 dxy Ryd( 4d) 0.00008 3.20354 293 C 15 dxz Ryd( 3d) 0.00117 1.60277 294 C 15 dxz Ryd( 4d) 0.00007 3.09951 295 C 15 dyz Ryd( 3d) 0.00076 1.32063 296 C 15 dyz Ryd( 4d) 0.00009 2.81466 297 C 15 dx2y2 Ryd( 3d) 0.00091 1.60788 298 C 15 dx2y2 Ryd( 4d) 0.00015 3.12239 299 C 15 dz2 Ryd( 3d) 0.00118 1.66362 300 C 15 dz2 Ryd( 4d) 0.00004 3.14719 301 H 16 S Val( 1S) 0.77078 0.04123 302 H 16 S Ryd( 2S) 0.00141 0.94256 303 H 16 S Ryd( 3S) 0.00010 1.83672 304 H 16 px Ryd( 2p) 0.00013 2.07666 305 H 16 py Ryd( 2p) 0.00024 2.79917 306 H 16 pz Ryd( 2p) 0.00011 1.89757 307 H 17 S Val( 1S) 0.77995 0.01721 308 H 17 S Ryd( 2S) 0.00087 0.65754 309 H 17 S Ryd( 3S) 0.00009 2.16574 310 H 17 px Ryd( 2p) 0.00015 2.25485 311 H 17 py Ryd( 2p) 0.00013 1.98641 312 H 17 pz Ryd( 2p) 0.00018 2.50443 313 H 18 S Val( 1S) 0.77995 0.01721 314 H 18 S Ryd( 2S) 0.00087 0.65754 315 H 18 S Ryd( 3S) 0.00009 2.16574 316 H 18 px Ryd( 2p) 0.00015 2.25485 317 H 18 py Ryd( 2p) 0.00013 1.98641 318 H 18 pz Ryd( 2p) 0.00018 2.50443 319 O 19 S Cor( 1S) 1.99976 -18.84159 320 O 19 S Val( 2S) 1.69350 -0.88464 321 O 19 S Ryd( 4S) 0.00063 1.83929 322 O 19 S Ryd( 3S) 0.00011 1.25385 323 O 19 S Ryd( 5S) 0.00000 49.51968 324 O 19 px Val( 2p) 1.63783 -0.29519 325 O 19 px Ryd( 3p) 0.00162 0.63969 326 O 19 px Ryd( 4p) 0.00011 1.27524 327 O 19 px Ryd( 5p) 0.00006 5.45795 328 O 19 py Val( 2p) 1.83836 -0.26688 329 O 19 py Ryd( 3p) 0.00424 0.82629 330 O 19 py Ryd( 4p) 0.00006 1.11385 331 O 19 py Ryd( 5p) 0.00002 5.19686 332 O 19 pz Val( 2p) 1.37273 -0.24548 333 O 19 pz Ryd( 3p) 0.00094 0.55811 334 O 19 pz Ryd( 4p) 0.00004 0.94944 335 O 19 pz Ryd( 5p) 0.00001 4.98895 336 O 19 dxy Ryd( 3d) 0.00572 1.97818 337 O 19 dxy Ryd( 4d) 0.00005 7.01752 338 O 19 dxz Ryd( 3d) 0.00452 1.60856 339 O 19 dxz Ryd( 4d) 0.00002 6.86010 340 O 19 dyz Ryd( 3d) 0.00094 1.52896 341 O 19 dyz Ryd( 4d) 0.00000 6.76484 342 O 19 dx2y2 Ryd( 3d) 0.00576 1.90959 343 O 19 dx2y2 Ryd( 4d) 0.00006 7.00754 344 O 19 dz2 Ryd( 3d) 0.00201 1.75800 345 O 19 dz2 Ryd( 4d) 0.00001 6.88731 346 H 20 S Val( 1S) 0.76892 0.06318 347 H 20 S Ryd( 2S) 0.00104 1.31922 348 H 20 S Ryd( 3S) 0.00017 1.72197 349 H 20 px Ryd( 2p) 0.00035 2.86669 350 H 20 py Ryd( 2p) 0.00016 2.68571 351 H 20 pz Ryd( 2p) 0.00018 1.93798 352 H 21 S Val( 1S) 0.78906 0.04691 353 H 21 S Ryd( 2S) 0.00075 1.28853 354 H 21 S Ryd( 3S) 0.00015 1.76815 355 H 21 px Ryd( 2p) 0.00032 2.84374 356 H 21 py Ryd( 2p) 0.00015 2.70956 357 H 21 pz Ryd( 2p) 0.00021 1.94374 358 H 22 S Val( 1S) 0.78937 0.02351 359 H 22 S Ryd( 2S) 0.00121 0.74750 360 H 22 S Ryd( 3S) 0.00012 2.18078 361 H 22 px Ryd( 2p) 0.00020 2.39495 362 H 22 py Ryd( 2p) 0.00015 2.22222 363 H 22 pz Ryd( 2p) 0.00020 2.54754 364 H 23 S Val( 1S) 0.78937 0.02351 365 H 23 S Ryd( 2S) 0.00121 0.74750 366 H 23 S Ryd( 3S) 0.00012 2.18078 367 H 23 px Ryd( 2p) 0.00020 2.39495 368 H 23 py Ryd( 2p) 0.00015 2.22222 369 H 23 pz Ryd( 2p) 0.00020 2.54754 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom O 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.40214 1.99923 4.38782 0.01509 6.40214 C 2 -0.57552 1.99938 4.56563 0.01051 6.57552 H 3 0.20581 0.00000 0.79314 0.00105 0.79419 H 4 0.19829 0.00000 0.80021 0.00149 0.80171 H 5 0.19829 0.00000 0.80021 0.00149 0.80171 C 6 0.00239 1.99903 3.97913 0.01946 5.99761 C 7 -0.21466 1.99904 4.19787 0.01775 6.21466 C 8 -0.13813 1.99907 4.11838 0.02068 6.13813 C 9 -0.16374 1.99891 4.14436 0.02047 6.16374 C 10 -0.16570 1.99908 4.14868 0.01794 6.16570 C 11 -0.20537 1.99904 4.18683 0.01950 6.20537 H 12 0.20385 0.00000 0.79452 0.00163 0.79615 H 13 0.20690 0.00000 0.79163 0.00147 0.79310 C 14 0.56442 1.99928 3.40297 0.03333 5.43558 C 15 -0.66611 1.99928 4.65559 0.01123 6.66611 H 16 0.22723 0.00000 0.77078 0.00199 0.77277 H 17 0.21862 0.00000 0.77995 0.00143 0.78138 H 18 0.21862 0.00000 0.77995 0.00143 0.78138 O 19 -0.56911 1.99976 6.54242 0.02693 8.56911 H 20 0.22919 0.00000 0.76892 0.00189 0.77081 H 21 0.20936 0.00000 0.78906 0.00158 0.79064 H 22 0.20875 0.00000 0.78937 0.00188 0.79125 H 23 0.20875 0.00000 0.78937 0.00188 0.79125 ======================================================================= * Total * 0.00000 21.99109 57.77681 0.23210 80.00000 Natural Population -------------------------------------------------------- Core 21.99109 ( 99.9595% of 22) Valence 57.77681 ( 99.6152% of 58) Natural Minimal Basis 79.76790 ( 99.7099% of 80) Natural Rydberg Basis 0.23210 ( 0.2901% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.37)4p( 0.01) C 2 [core]2S( 1.08)2p( 3.48) H 3 1S( 0.79) H 4 1S( 0.80) H 5 1S( 0.80) C 6 [core]2S( 0.89)2p( 3.09)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.18)4p( 0.01) C 9 [core]2S( 0.91)2p( 3.24)4p( 0.01) C 10 [core]2S( 0.94)2p( 3.21)4p( 0.01) C 11 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 12 1S( 0.79) H 13 1S( 0.79) C 14 [core]2S( 0.85)2p( 2.56)4p( 0.02) C 15 [core]2S( 1.11)2p( 3.54)3d( 0.01) H 16 1S( 0.77) H 17 1S( 0.78) H 18 1S( 0.78) O 19 [core]2S( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) H 20 1S( 0.77) H 21 1S( 0.79) H 22 1S( 0.79) H 23 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 76.04903 3.95097 11 25 0 4 5 5 0.47 2(2) 1.90 76.04903 3.95097 11 25 0 4 5 5 0.47 3(1) 1.80 76.43599 3.56401 11 24 0 5 3 4 0.47 4(2) 1.80 76.43599 3.56401 11 24 0 5 3 4 0.47 5(1) 1.70 76.43599 3.56401 11 24 0 5 3 4 0.47 6(2) 1.70 76.43599 3.56401 11 24 0 5 3 4 0.47 7(1) 1.60 78.26692 1.73308 11 27 0 2 0 4 0.47 8(2) 1.60 78.29335 1.70665 11 27 0 2 0 4 0.45 9(3) 1.60 77.74226 2.25774 11 26 0 3 1 4 0.39 10(4) 1.60 78.29335 1.70665 11 27 0 2 0 4 0.45 11(5) 1.60 78.26692 1.73308 11 27 0 2 0 4 0.47 12(6) 1.60 77.74226 2.25774 11 26 0 3 1 4 0.39 13(7) 1.60 78.29335 1.70665 11 27 0 2 0 4 0.45 14(8) 1.60 78.26692 1.73308 11 27 0 2 0 4 0.47 15(9) 1.60 77.74226 2.25774 11 26 0 3 1 4 0.39 16(1) 1.50 78.29335 1.70665 11 27 0 2 0 4 0.45 17(2) 1.50 78.26692 1.73308 11 27 0 2 0 4 0.47 18(3) 1.50 77.74226 2.25774 11 26 0 3 1 4 0.39 19(4) 1.50 78.29335 1.70665 11 27 0 2 0 4 0.45 20(5) 1.50 78.26692 1.73308 11 27 0 2 0 4 0.47 21(6) 1.50 77.74226 2.25774 11 26 0 3 1 4 0.39 22(7) 1.50 78.29335 1.70665 11 27 0 2 0 4 0.45 23(8) 1.50 78.26692 1.73308 11 27 0 2 0 4 0.47 24(9) 1.50 77.74226 2.25774 11 26 0 3 1 4 0.39 25(1) 1.60 78.29335 1.70665 11 27 0 2 0 4 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 21.99109 ( 99.960% of 22) Valence Lewis 56.30225 ( 97.073% of 58) ================== ============================ Total Lewis 78.29335 ( 97.867% of 80) ----------------------------------------------------- Valence non-Lewis 1.55818 ( 1.948% of 80) Rydberg non-Lewis 0.14847 ( 0.186% of 80) ================== ============================ Total non-Lewis 1.70665 ( 2.133% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99054) BD ( 1) C 1 - C 2 ( 51.02%) 0.7143* C 1 s( 28.72%)p 2.48( 71.23%)d 0.00( 0.06%) 0.0001 0.5353 0.0257 0.0010 -0.0001 -0.7081 -0.0033 0.0096 0.0008 -0.4584 0.0241 0.0066 0.0026 0.0000 0.0000 0.0000 0.0000 0.0151 0.0029 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0004 -0.0133 0.0020 ( 48.98%) 0.6999* C 2 s( 29.60%)p 2.38( 70.32%)d 0.00( 0.09%) 0.0002 0.5436 0.0202 0.0008 0.0000 0.6904 -0.0186 -0.0118 0.0007 0.4752 0.0068 -0.0100 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0006 -0.0165 0.0025 2. (1.97865) BD ( 1) C 1 - C 6 ( 49.42%) 0.7030* C 1 s( 29.07%)p 2.44( 70.83%)d 0.00( 0.10%) 0.0003 0.5391 0.0115 -0.0019 0.0003 -0.1308 -0.0083 -0.0028 -0.0034 0.8312 -0.0061 -0.0115 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0004 -0.0170 0.0034 ( 50.58%) 0.7112* C 6 s( 31.56%)p 2.17( 68.40%)d 0.00( 0.04%) -0.0001 0.5617 0.0045 -0.0018 -0.0010 0.0794 -0.0016 0.0015 0.0000 -0.8231 -0.0119 -0.0075 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0135 -0.0132 -0.0027 3. (1.96664) BD ( 1) C 1 - H 22 ( 60.35%) 0.7768* C 1 s( 21.16%)p 3.72( 78.75%)d 0.00( 0.09%) -0.0002 0.4596 -0.0178 0.0005 0.0000 0.4894 0.0040 0.0038 -0.0002 -0.2203 0.0071 -0.0043 -0.0016 -0.7065 -0.0110 -0.0066 -0.0031 -0.0041 -0.0024 -0.0239 -0.0002 0.0076 0.0011 0.0054 0.0029 0.0148 0.0012 ( 39.65%) 0.6297* H 22 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0021 0.0000 -0.0110 0.0037 0.0126 4. (1.96664) BD ( 1) C 1 - H 23 ( 60.35%) 0.7768* C 1 s( 21.16%)p 3.72( 78.75%)d 0.00( 0.09%) -0.0002 0.4596 -0.0178 0.0005 0.0000 0.4894 0.0040 0.0038 -0.0002 -0.2203 0.0071 -0.0043 -0.0016 0.7065 0.0110 0.0066 0.0031 -0.0041 -0.0024 0.0239 0.0002 -0.0076 -0.0011 0.0054 0.0029 0.0148 0.0012 ( 39.65%) 0.6297* H 23 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0021 0.0000 -0.0110 0.0037 -0.0126 5. (1.98788) BD ( 1) C 2 - H 3 ( 60.25%) 0.7762* C 2 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0001 -0.4827 0.0044 -0.0016 -0.0003 -0.2060 -0.0154 0.0003 -0.0002 0.8505 0.0047 0.0076 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0133 0.0010 0.0000 0.0000 0.0000 0.0000 0.0210 0.0023 0.0173 -0.0021 ( 39.75%) 0.6305* H 3 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0002 0.0026 -0.0150 0.0000 6. (1.98881) BD ( 1) C 2 - H 4 ( 60.02%) 0.7747* C 2 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0000 -0.4853 0.0068 0.0011 0.0001 0.4892 -0.0079 0.0003 -0.0004 -0.1567 -0.0127 0.0018 0.0009 -0.7066 -0.0047 -0.0027 -0.0015 0.0061 0.0004 0.0236 0.0011 -0.0103 0.0018 -0.0059 -0.0005 -0.0154 -0.0006 ( 39.98%) 0.6323* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0001 -0.0091 0.0014 0.0126 7. (1.98881) BD ( 1) C 2 - H 5 ( 60.02%) 0.7747* C 2 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0000 -0.4853 0.0068 0.0011 0.0001 0.4892 -0.0079 0.0003 -0.0004 -0.1567 -0.0127 0.0018 0.0009 0.7066 0.0047 0.0027 0.0015 0.0061 0.0004 -0.0236 -0.0011 0.0103 -0.0018 -0.0059 -0.0005 -0.0154 -0.0006 ( 39.98%) 0.6323* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0001 -0.0091 0.0014 -0.0126 8. (1.97316) BD ( 1) C 6 - C 7 ( 50.56%) 0.7111* C 6 s( 34.42%)p 1.90( 65.51%)d 0.00( 0.06%) 0.0000 0.5867 -0.0052 0.0021 0.0006 -0.7393 0.0125 -0.0071 0.0004 0.3288 0.0140 0.0039 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0032 0.0110 -0.0145 -0.0046 ( 49.44%) 0.7031* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0001 0.5975 0.0069 0.0012 0.0008 0.7092 0.0024 -0.0132 0.0020 -0.3712 0.0273 0.0029 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0093 0.0000 0.0000 0.0000 0.0000 0.0169 0.0029 -0.0249 0.0037 9. (1.62881) BD ( 2) C 6 - C 7 ( 47.66%) 0.6903* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0041 -0.0161 0.0056 0.0000 0.0000 -0.0056 -0.0085 0.0157 0.0073 0.0000 0.0000 0.0000 0.0000 ( 52.34%) 0.7235* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0108 0.0182 0.0033 0.0000 0.0000 0.0182 0.0026 0.0024 0.0003 0.0000 0.0000 0.0000 0.0000 10. (1.97328) BD ( 1) C 6 - C 11 ( 50.48%) 0.7105* C 6 s( 33.93%)p 1.94( 65.99%)d 0.00( 0.08%) 0.0000 0.5825 -0.0019 -0.0006 0.0003 0.6678 -0.0163 0.0051 -0.0002 0.4620 0.0128 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.0155 0.0000 0.0000 0.0000 0.0000 0.0012 0.0056 -0.0198 -0.0032 ( 49.52%) 0.7037* C 11 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) 0.0001 0.5994 -0.0055 0.0002 0.0008 -0.6334 -0.0085 0.0123 -0.0018 -0.4872 0.0283 0.0058 0.0022 0.0000 0.0000 0.0000 0.0000 0.0140 0.0109 0.0000 0.0000 0.0000 0.0000 0.0110 0.0013 -0.0259 0.0028 11. (1.97782) BD ( 1) C 7 - C 8 ( 50.19%) 0.7084* C 7 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0000 0.5985 0.0149 -0.0014 0.0000 -0.0887 0.0409 -0.0040 0.0012 0.7942 -0.0129 -0.0114 0.0010 0.0000 0.0000 0.0000 0.0000 0.0030 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0091 -0.0243 0.0043 ( 49.81%) 0.7058* C 8 s( 36.12%)p 1.77( 63.77%)d 0.00( 0.11%) 0.0000 0.6007 -0.0189 -0.0004 0.0002 0.0487 0.0420 -0.0049 0.0009 -0.7957 0.0168 0.0116 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.0104 -0.0242 0.0035 12. (1.97792) BD ( 1) C 7 - H 21 ( 60.56%) 0.7782* C 7 s( 28.32%)p 2.53( 71.64%)d 0.00( 0.04%) 0.0004 -0.5319 0.0175 0.0002 0.0009 0.6981 0.0055 0.0004 -0.0012 0.4785 0.0107 -0.0023 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0095 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0052 0.0093 0.0031 ( 39.44%) 0.6280* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0007 -0.0175 -0.0112 0.0000 13. (1.97229) BD ( 1) C 8 - C 9 ( 48.86%) 0.6990* C 8 s( 35.11%)p 1.85( 64.79%)d 0.00( 0.11%) 0.0001 0.5925 -0.0072 -0.0015 0.0009 0.6402 0.0092 -0.0117 0.0030 0.4869 -0.0241 -0.0064 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 0.0105 0.0000 0.0000 0.0000 0.0000 0.0106 0.0019 -0.0254 0.0038 ( 51.14%) 0.7151* C 9 s( 34.41%)p 1.90( 65.51%)d 0.00( 0.08%) 0.0000 0.5866 -0.0048 -0.0007 0.0003 -0.6651 0.0184 0.0046 -0.0003 -0.4608 -0.0073 0.0043 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0101 0.0135 0.0000 0.0000 0.0000 0.0000 0.0002 0.0053 -0.0217 0.0000 14. (1.62258) BD ( 2) C 8 - C 9 ( 45.41%) 0.6739* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0034 0.0173 0.0023 0.0000 0.0000 0.0186 0.0049 -0.0015 0.0040 0.0000 0.0000 0.0000 0.0000 ( 54.59%) 0.7388* C 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0035 0.0142 0.0044 0.0000 0.0000 -0.0016 -0.0065 -0.0017 -0.0081 0.0000 0.0000 0.0000 0.0000 15. (1.97754) BD ( 1) C 8 - H 20 ( 61.57%) 0.7847* C 8 s( 28.65%)p 2.49( 71.30%)d 0.00( 0.04%) 0.0003 -0.5349 -0.0202 -0.0016 0.0010 0.7655 0.0116 0.0032 -0.0014 -0.3561 -0.0035 0.0017 0.0032 0.0000 0.0000 0.0000 0.0000 0.0120 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0065 0.0099 0.0028 ( 38.43%) 0.6199* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0007 -0.0184 0.0102 0.0000 16. (1.97421) BD ( 1) C 9 - C 10 ( 50.81%) 0.7128* C 9 s( 34.68%)p 1.88( 65.23%)d 0.00( 0.09%) -0.0001 0.5888 -0.0076 -0.0013 0.0001 0.7413 -0.0163 -0.0056 0.0001 -0.3200 -0.0119 0.0024 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0061 0.0095 -0.0234 0.0009 ( 49.19%) 0.7013* C 10 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.10%) 0.0000 0.5960 -0.0057 -0.0010 0.0009 -0.7084 -0.0027 0.0137 -0.0025 0.3755 -0.0255 -0.0048 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0130 0.0055 -0.0247 0.0036 17. (1.97768) BD ( 1) C 9 - C 14 ( 52.15%) 0.7222* C 9 s( 30.81%)p 2.24( 69.13%)d 0.00( 0.06%) -0.0001 0.5550 0.0058 0.0022 -0.0003 -0.0836 0.0015 -0.0016 -0.0001 0.8270 0.0186 -0.0053 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0110 -0.0107 -0.0029 ( 47.85%) 0.6917* C 14 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.05%) 0.0002 0.5934 0.0121 0.0042 0.0013 0.0793 0.0006 -0.0027 0.0016 -0.8004 -0.0114 0.0116 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0037 -0.0042 0.0061 18. (1.97743) BD ( 1) C 10 - C 11 ( 50.06%) 0.7075* C 10 s( 36.18%)p 1.76( 63.72%)d 0.00( 0.10%) 0.0000 -0.6013 0.0156 0.0003 -0.0001 -0.0863 0.0422 -0.0036 0.0013 0.7922 -0.0125 -0.0117 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0032 0.0000 0.0000 0.0000 0.0000 0.0166 0.0107 0.0246 -0.0036 ( 49.94%) 0.7067* C 11 s( 36.02%)p 1.77( 63.87%)d 0.00( 0.11%) 0.0000 -0.5999 0.0174 -0.0001 -0.0001 0.0447 0.0404 -0.0058 0.0009 -0.7966 0.0196 0.0102 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0095 0.0001 0.0000 0.0000 0.0000 0.0000 0.0152 0.0112 0.0259 -0.0033 19. (1.68001) BD ( 2) C 10 - C 11 ( 48.65%) 0.6975* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0134 0.0216 0.0014 0.0000 0.0000 -0.0072 -0.0001 -0.0126 -0.0079 0.0000 0.0000 0.0000 0.0000 ( 51.35%) 0.7166* C 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0122 0.0188 0.0030 0.0000 0.0000 -0.0100 -0.0022 0.0094 0.0075 0.0000 0.0000 0.0000 0.0000 20. (1.97814) BD ( 1) C 10 - H 13 ( 60.40%) 0.7771* C 10 s( 28.15%)p 2.55( 71.80%)d 0.00( 0.04%) -0.0004 0.5303 0.0171 0.0011 -0.0010 0.6994 0.0062 0.0017 -0.0013 0.4783 0.0095 -0.0018 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0148 0.0094 0.0000 0.0000 0.0000 0.0000 0.0037 0.0053 -0.0094 -0.0034 ( 39.60%) 0.6293* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 -0.0178 -0.0108 0.0000 21. (1.97833) BD ( 1) C 11 - H 12 ( 60.28%) 0.7764* C 11 s( 27.92%)p 2.58( 72.04%)d 0.00( 0.04%) -0.0004 0.5280 0.0190 -0.0003 -0.0008 0.7713 0.0096 0.0017 -0.0023 -0.3539 -0.0118 0.0005 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0078 0.0083 -0.0093 -0.0035 ( 39.72%) 0.6302* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0009 -0.0189 0.0084 0.0000 22. (1.98939) BD ( 1) C 14 - C 15 ( 48.95%) 0.6996* C 14 s( 34.07%)p 1.93( 65.90%)d 0.00( 0.03%) -0.0001 0.5835 0.0152 -0.0019 0.0001 0.6419 0.0177 -0.0120 -0.0035 0.4963 -0.0125 -0.0001 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0016 -0.0045 0.0014 ( 51.05%) 0.7145* C 15 s( 28.28%)p 2.53( 71.58%)d 0.00( 0.14%) 0.0002 0.5317 0.0092 -0.0020 0.0004 -0.6744 0.0105 0.0092 0.0006 -0.5106 -0.0057 0.0101 0.0002 0.0000 0.0000 0.0000 0.0000 0.0320 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0001 -0.0172 -0.0002 23. (1.99492) BD ( 1) C 14 - O 19 ( 34.44%) 0.5868* C 14 s( 30.61%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5516 -0.0417 -0.0028 -0.0026 -0.7600 0.0539 0.0077 0.0005 0.3333 -0.0358 -0.0020 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0051 0.0000 0.0000 0.0000 0.0000 0.0206 -0.0034 -0.0145 0.0056 ( 65.56%) 0.8097* O 19 s( 42.71%)p 1.33( 56.83%)d 0.01( 0.46%) 0.0000 0.6534 -0.0095 -0.0052 -0.0001 0.6875 -0.0159 0.0008 -0.0012 -0.3088 0.0041 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0448 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0393 0.0028 -0.0322 -0.0021 24. (1.97305) BD ( 2) C 14 - O 19 ( 32.42%) 0.5694* C 14 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0271 0.0203 0.0157 0.0000 0.0000 -0.0347 -0.0054 0.0130 0.0009 0.0000 0.0000 0.0000 0.0000 ( 67.58%) 0.8221* O 19 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0157 0.0038 -0.0026 0.0000 0.0000 0.0565 0.0003 -0.0255 -0.0001 0.0000 0.0000 0.0000 0.0000 25. (1.98901) BD ( 1) C 15 - H 16 ( 61.36%) 0.7834* C 15 s( 24.57%)p 3.07( 75.36%)d 0.00( 0.07%) 0.0000 0.4957 -0.0049 0.0014 0.0003 -0.2410 -0.0141 0.0027 0.0002 0.8338 0.0025 0.0073 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0043 -0.0152 -0.0019 ( 38.64%) 0.6216* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0004 0.0057 -0.0144 0.0000 26. (1.97308) BD ( 1) C 15 - H 17 ( 60.64%) 0.7787* C 15 s( 23.55%)p 3.24( 76.34%)d 0.00( 0.10%) -0.0001 0.4853 -0.0024 0.0012 -0.0003 0.4926 -0.0071 0.0024 -0.0006 -0.1459 -0.0136 0.0032 -0.0003 0.7066 0.0006 0.0016 0.0014 -0.0068 -0.0008 0.0213 0.0042 -0.0157 0.0031 0.0070 0.0003 0.0146 0.0028 ( 39.36%) 0.6274* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0084 0.0020 -0.0122 27. (1.97308) BD ( 1) C 15 - H 18 ( 60.64%) 0.7787* C 15 s( 23.55%)p 3.24( 76.34%)d 0.00( 0.10%) -0.0001 0.4853 -0.0024 0.0012 -0.0003 0.4926 -0.0071 0.0024 -0.0006 -0.1459 -0.0136 0.0032 -0.0003 -0.7066 -0.0006 -0.0016 -0.0014 -0.0068 -0.0008 -0.0213 -0.0042 0.0157 -0.0031 0.0070 0.0003 0.0146 0.0028 ( 39.36%) 0.6274* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0084 0.0020 0.0122 28. (1.99923) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99937) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99903) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99907) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99891) CR ( 1) C 9 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99908) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99905) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99928) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99928) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99976) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97895) LP ( 1) O 19 s( 57.22%)p 0.75( 42.68%)d 0.00( 0.10%) -0.0004 0.7564 0.0053 0.0031 0.0001 -0.5856 0.0035 -0.0001 -0.0041 0.2897 0.0016 0.0016 0.0018 0.0000 0.0000 0.0000 0.0000 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.0003 0.0179 0.0005 40. (1.89358) LP ( 2) O 19 s( 0.03%)p99.99( 99.69%)d 7.94( 0.28%) 0.0000 0.0185 -0.0025 -0.0017 0.0000 -0.4235 -0.0095 0.0016 -0.0005 -0.9040 -0.0162 0.0031 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0331 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0408 0.0026 -0.0002 0.0000 41. (0.00364) RY*( 1) C 1 s( 3.32%)p27.75( 92.15%)d 1.36( 4.53%) 0.0000 0.0005 0.1744 0.0527 -0.0017 0.0135 -0.9345 0.0093 0.0756 -0.0123 -0.1927 0.0035 0.0703 0.0000 0.0000 0.0000 0.0000 0.0173 0.1914 0.0000 0.0000 0.0000 0.0000 -0.0453 -0.0678 -0.0126 -0.0398 42. (0.00191) RY*( 2) C 1 s( 0.00%)p 1.00( 83.64%)d 0.20( 16.36%) 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 -0.0238 0.8965 -0.1147 0.1381 0.0000 0.0000 0.2357 0.1993 -0.2296 0.1249 0.0000 0.0000 0.0000 0.0000 43. (0.00094) RY*( 3) C 1 s( 21.68%)p 2.48( 53.86%)d 1.13( 24.46%) 0.0000 -0.0144 0.4653 0.0081 0.0041 0.0256 -0.0004 0.0171 -0.2123 0.0002 0.6716 -0.2018 -0.0296 0.0000 0.0000 0.0000 0.0000 -0.1345 0.1869 0.0000 0.0000 0.0000 0.0000 -0.1037 -0.4059 -0.1221 0.0344 44. (0.00055) RY*( 4) C 1 s( 25.53%)p 1.86( 47.56%)d 1.05( 26.92%) 0.0000 0.0004 -0.0306 0.5040 -0.0176 -0.0007 0.1376 -0.1943 0.2699 -0.0243 -0.2300 -0.5269 0.1221 0.0000 0.0000 0.0000 0.0000 -0.1063 0.1324 0.0000 0.0000 0.0000 0.0000 -0.3412 -0.0109 -0.3142 0.1583 45. (0.00040) RY*( 5) C 1 s( 13.93%)p 3.26( 45.40%)d 2.92( 40.66%) 0.0000 0.0100 0.2986 -0.2237 -0.0019 -0.0082 0.1539 -0.4691 -0.0139 -0.0054 -0.3235 -0.1554 0.2849 0.0000 0.0000 0.0000 0.0000 -0.3093 0.1132 0.0000 0.0000 0.0000 0.0000 0.1764 -0.1869 0.3935 -0.2780 46. (0.00028) RY*( 6) C 1 s( 33.30%)p 1.68( 55.98%)d 0.32( 10.72%) 0.0000 0.0037 0.5637 0.1212 0.0245 0.0265 0.1971 0.3686 -0.2856 -0.0058 -0.4527 0.2300 0.2119 0.0000 0.0000 0.0000 0.0000 0.1583 -0.0393 0.0000 0.0000 0.0000 0.0000 0.0144 -0.0579 -0.2170 0.1730 47. (0.00029) RY*( 7) C 1 s( 0.00%)p 1.00( 3.08%)d31.46( 96.92%) 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 -0.0007 0.1538 0.0432 -0.0728 0.0000 0.0000 0.2524 0.0438 0.9325 0.1846 0.0000 0.0000 0.0000 0.0000 48. (0.00016) RY*( 8) C 1 s( 6.62%)p 7.62( 50.45%)d 6.48( 42.93%) 0.0000 -0.0025 -0.1179 0.2172 0.0717 -0.0003 -0.0435 0.1534 0.0820 0.0247 0.2055 -0.2715 0.5965 0.0000 0.0000 0.0000 0.0000 0.4240 -0.2067 0.0000 0.0000 0.0000 0.0000 0.4068 -0.1217 0.1288 -0.0991 49. (0.00006) RY*( 9) C 1 s( 0.00%)p 1.00( 2.68%)d36.33( 97.32%) 50. (0.00006) RY*(10) C 1 s( 30.51%)p 1.01( 30.72%)d 1.27( 38.77%) 51. (0.00005) RY*(11) C 1 s( 23.34%)p 0.98( 22.90%)d 2.30( 53.76%) 52. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.01%)d 0.01( 0.99%) 53. (0.00000) RY*(13) C 1 s( 5.90%)p 1.47( 8.70%)d14.48( 85.40%) 54. (0.00000) RY*(14) C 1 s( 98.69%)p 0.01( 0.69%)d 0.01( 0.61%) 55. (0.00000) RY*(15) C 1 s( 11.51%)p 6.72( 77.38%)d 0.97( 11.11%) 56. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 12.89%)d 6.76( 87.11%) 57. (0.00001) RY*(17) C 1 s( 21.86%)p 0.66( 14.51%)d 2.91( 63.63%) 58. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.28%)d17.92( 94.72%) 59. (0.00001) RY*(19) C 1 s( 0.52%)p92.33( 47.85%)d99.61( 51.63%) 60. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 93.54%)d 0.07( 6.46%) 61. (0.00001) RY*(21) C 1 s( 0.85%)p55.55( 46.96%)d61.74( 52.20%) 62. (0.00000) RY*(22) C 1 s( 2.34%)p 2.23( 5.21%)d39.59( 92.45%) 63. (0.00218) RY*( 1) C 2 s( 4.02%)p22.69( 91.11%)d 1.21( 4.87%) 0.0000 0.0096 0.1791 0.0893 -0.0056 -0.0122 0.2747 -0.0796 0.0101 0.0173 -0.9100 -0.0269 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0693 0.0073 0.0000 0.0000 0.0000 0.0000 -0.1868 -0.0530 -0.0775 0.0132 64. (0.00083) RY*( 2) C 2 s( 0.00%)p 1.00( 82.86%)d 0.21( 17.14%) 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 -0.0159 0.8742 -0.2162 0.1316 0.0000 0.0000 -0.3383 -0.2086 -0.0835 -0.0805 0.0000 0.0000 0.0000 0.0000 65. (0.00041) RY*( 3) C 2 s( 38.01%)p 1.44( 54.87%)d 0.19( 7.11%) 0.0000 0.0024 0.4416 -0.4300 0.0149 -0.0153 -0.5398 -0.0909 0.4488 -0.0122 -0.0799 -0.0440 0.1972 0.0000 0.0000 0.0000 0.0000 -0.0124 0.0092 0.0000 0.0000 0.0000 0.0000 -0.1936 0.0198 0.1355 -0.1210 66. (0.00027) RY*( 4) C 2 s( 23.49%)p 2.25( 52.84%)d 1.01( 23.67%) 0.0000 0.0087 -0.0124 0.4843 0.0084 -0.0035 -0.4949 0.4575 -0.1495 -0.0144 -0.1999 -0.0838 0.0680 0.0000 0.0000 0.0000 0.0000 0.1862 -0.1512 0.0000 0.0000 0.0000 0.0000 0.1492 0.2881 0.2299 -0.1453 67. (0.00019) RY*( 5) C 2 s( 20.34%)p 2.37( 48.25%)d 1.54( 31.40%) 0.0000 0.0044 0.1443 0.4266 0.0242 -0.0108 -0.2099 -0.1732 0.1008 0.0044 0.0269 0.5927 0.2149 0.0000 0.0000 0.0000 0.0000 -0.2740 0.0836 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0860 -0.3678 0.2940 68. (0.00010) RY*( 6) C 2 s( 0.30%)p99.99( 49.08%)d99.99( 50.63%) 0.0000 0.0045 0.0370 -0.0340 0.0201 0.0322 0.4560 0.2896 0.1630 0.0141 0.0535 0.2838 0.2961 0.0000 0.0000 0.0000 0.0000 -0.3378 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.1547 0.3527 0.4470 -0.2099 69. (0.00007) RY*( 7) C 2 s( 0.00%)p 1.00( 9.32%)d 9.73( 90.68%) 70. (0.00002) RY*( 8) C 2 s( 0.00%)p 1.00( 61.94%)d 0.61( 38.06%) 71. (0.00001) RY*( 9) C 2 s( 30.30%)p 2.14( 64.86%)d 0.16( 4.84%) 72. (0.00001) RY*(10) C 2 s( 11.67%)p 4.33( 50.55%)d 3.24( 37.78%) 73. (0.00000) RY*(11) C 2 s( 38.87%)p 1.55( 60.26%)d 0.02( 0.87%) 74. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 75. (0.00000) RY*(13) C 2 s( 0.91%)p32.23( 29.23%)d77.04( 69.86%) 76. (0.00000) RY*(14) C 2 s( 0.98%)p 3.58( 3.53%)d97.01( 95.49%) 77. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 41.19%)d 1.43( 58.81%) 78. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 3.75%)d25.67( 96.25%) 79. (0.00001) RY*(17) C 2 s( 17.27%)p 3.78( 65.25%)d 1.01( 17.48%) 80. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.09%)d90.53( 98.91%) 81. (0.00001) RY*(19) C 2 s( 11.95%)p 0.70( 8.36%)d 6.67( 79.70%) 82. (0.00001) RY*(20) C 2 s( 1.40%)p10.71( 14.99%)d59.74( 83.61%) 83. (0.00000) RY*(21) C 2 s( 99.60%)p 0.00( 0.36%)d 0.00( 0.03%) 84. (0.00000) RY*(22) C 2 s( 0.88%)p 7.63( 6.71%)d99.99( 92.41%) 85. (0.00056) RY*( 1) H 3 s( 91.92%)p 0.09( 8.08%) -0.0036 0.9586 0.0130 0.1245 0.2556 0.0000 86. (0.00013) RY*( 2) H 3 s( 57.52%)p 0.74( 42.48%) 0.0010 -0.1037 0.7513 0.6509 0.0338 0.0000 87. (0.00010) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 88. (0.00006) RY*( 4) H 3 s( 44.04%)p 1.27( 55.96%) 89. (0.00001) RY*( 5) H 3 s( 6.55%)p14.26( 93.45%) 90. (0.00091) RY*( 1) H 4 s( 97.84%)p 0.02( 2.16%) -0.0032 0.9891 0.0048 0.1256 0.0570 -0.0510 91. (0.00016) RY*( 2) H 4 s( 50.23%)p 0.99( 49.77%) 0.0004 -0.0604 0.7062 0.5563 0.1328 0.4130 92. (0.00012) RY*( 3) H 4 s( 2.15%)p45.59( 97.85%) 0.0003 0.0653 0.1311 -0.0219 -0.9804 0.1300 93. (0.00006) RY*( 4) H 4 s( 48.52%)p 1.06( 51.48%) 94. (0.00004) RY*( 5) H 4 s( 1.29%)p76.79( 98.71%) 95. (0.00091) RY*( 1) H 5 s( 97.84%)p 0.02( 2.16%) -0.0032 0.9891 0.0048 0.1256 0.0570 0.0510 96. (0.00016) RY*( 2) H 5 s( 50.23%)p 0.99( 49.77%) 0.0004 -0.0604 0.7062 0.5563 0.1328 -0.4130 97. (0.00012) RY*( 3) H 5 s( 2.15%)p45.59( 97.85%) 0.0003 0.0653 0.1311 -0.0219 -0.9804 -0.1300 98. (0.00006) RY*( 4) H 5 s( 48.52%)p 1.06( 51.48%) 99. (0.00004) RY*( 5) H 5 s( 1.29%)p76.79( 98.71%) 100. (0.00665) RY*( 1) C 6 s( 2.57%)p35.39( 90.86%)d 2.56( 6.57%) 0.0000 -0.0062 0.1590 0.0172 0.0073 0.0030 0.0677 0.0058 0.0100 -0.0211 0.9494 -0.0376 0.0280 0.0000 0.0000 0.0000 0.0000 0.0056 0.0852 0.0000 0.0000 0.0000 0.0000 -0.0789 0.2066 0.0937 -0.0263 101. (0.00410) RY*( 2) C 6 s( 1.05%)p83.75( 88.16%)d10.25( 10.79%) 0.0000 0.0025 0.0742 0.0708 -0.0011 -0.0139 -0.9297 -0.0840 0.0404 -0.0032 0.0175 0.0888 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0614 -0.1861 0.0000 0.0000 0.0000 0.0000 -0.0888 0.1179 0.2119 -0.0529 102. (0.00163) RY*( 3) C 6 s( 17.05%)p 1.81( 30.85%)d 3.06( 52.10%) 0.0000 -0.0077 0.3785 -0.1645 0.0124 -0.0129 -0.2558 0.3296 0.1769 0.0044 0.0268 -0.3172 -0.0399 0.0000 0.0000 0.0000 0.0000 -0.3155 0.3165 0.0000 0.0000 0.0000 0.0000 0.4352 -0.1998 -0.2932 0.0777 103. (0.00128) RY*( 4) C 6 s( 0.00%)p 1.00( 83.70%)d 0.19( 16.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9026 0.1419 0.0467 0.0000 0.0000 -0.1329 -0.0514 -0.0589 0.3731 0.0000 0.0000 0.0000 0.0000 104. (0.00087) RY*( 5) C 6 s( 15.42%)p 0.64( 9.93%)d 4.84( 74.65%) 0.0000 0.0093 0.3657 0.1425 0.0031 0.0051 0.1250 -0.1948 -0.1708 0.0024 0.0139 -0.0583 -0.1137 0.0000 0.0000 0.0000 0.0000 0.3906 -0.3032 0.0000 0.0000 0.0000 0.0000 0.6109 -0.1785 0.2941 -0.1024 105. (0.00046) RY*( 6) C 6 s( 32.74%)p 0.45( 14.87%)d 1.60( 52.39%) 0.0000 0.0132 0.4646 0.3331 0.0192 0.0091 0.1542 0.0976 -0.0192 0.0044 -0.1860 0.2719 0.0801 0.0000 0.0000 0.0000 0.0000 -0.5223 0.1086 0.0000 0.0000 0.0000 0.0000 -0.1041 0.1760 0.4249 -0.1301 106. (0.00044) RY*( 7) C 6 s( 0.00%)p 1.00( 1.16%)d85.22( 98.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.0927 -0.0466 0.0272 0.0000 0.0000 0.4341 0.8899 -0.0695 0.0564 0.0000 0.0000 0.0000 0.0000 107. (0.00033) RY*( 8) C 6 s( 33.28%)p 1.07( 35.50%)d 0.94( 31.23%) 0.0000 -0.0057 0.5359 -0.2088 -0.0434 0.0043 0.0465 -0.4113 -0.1978 0.0070 -0.1319 -0.3504 -0.0650 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.1659 0.0000 0.0000 0.0000 0.0000 -0.3638 0.2384 -0.2868 0.1155 108. (0.00018) RY*( 9) C 6 s( 0.00%)p 1.00( 20.97%)d 3.77( 79.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.1986 0.3851 -0.1479 0.0000 0.0000 -0.0017 0.0740 0.7449 0.4796 0.0000 0.0000 0.0000 0.0000 109. (0.00015) RY*(10) C 6 s( 32.26%)p 1.02( 32.98%)d 1.08( 34.76%) 0.0000 -0.0159 -0.0490 0.5641 -0.0416 0.0064 -0.0289 -0.4463 0.2505 -0.0076 0.0557 0.1594 0.1959 0.0000 0.0000 0.0000 0.0000 -0.1292 -0.0206 0.0000 0.0000 0.0000 0.0000 0.2190 0.0733 -0.5236 -0.0544 110. (0.00007) RY*(11) C 6 s( 13.04%)p 5.33( 69.45%)d 1.34( 17.52%) 111. (0.00006) RY*(12) C 6 s( 9.06%)p 2.60( 23.56%)d 7.44( 67.38%) 112. (0.00007) RY*(13) C 6 s( 6.34%)p 8.03( 50.88%)d 6.75( 42.78%) 113. (0.00003) RY*(14) C 6 s( 0.00%)p 1.00( 10.40%)d 8.62( 89.60%) 114. (0.00004) RY*(15) C 6 s( 7.15%)p 4.01( 28.67%)d 8.98( 64.18%) 115. (0.00003) RY*(16) C 6 s( 22.39%)p 2.60( 58.13%)d 0.87( 19.48%) 116. (0.00001) RY*(17) C 6 s( 12.67%)p 4.91( 62.25%)d 1.98( 25.07%) 117. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 11.27%)d 7.87( 88.73%) 118. (0.00000) RY*(19) C 6 s( 90.13%)p 0.04( 3.40%)d 0.07( 6.47%) 119. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 75.76%)d 0.32( 24.24%) 120. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 121. (0.00000) RY*(22) C 6 s( 4.95%)p 0.12( 0.60%)d19.10( 94.46%) 122. (0.00544) RY*( 1) C 7 s( 0.27%)p99.99( 89.80%)d37.38( 9.94%) 0.0000 -0.0195 0.0374 0.0293 0.0048 -0.0207 0.7595 -0.0873 0.0268 -0.0193 0.5585 0.0029 0.0094 0.0000 0.0000 0.0000 0.0000 0.0695 -0.2908 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0830 0.0503 -0.0179 123. (0.00212) RY*( 2) C 7 s( 0.36%)p99.99( 97.80%)d 5.10( 1.84%) 0.0000 0.0108 0.0089 0.0536 -0.0231 -0.0199 -0.5487 0.0758 0.0846 0.0269 0.7926 -0.1110 -0.1496 0.0000 0.0000 0.0000 0.0000 -0.0634 0.0570 0.0000 0.0000 0.0000 0.0000 -0.1016 -0.0235 -0.0148 0.0030 124. (0.00099) RY*( 3) C 7 s( 0.00%)p 1.00( 84.43%)d 0.18( 15.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8816 0.2524 0.0585 0.0000 0.0000 -0.3120 0.0234 -0.1494 0.1882 0.0000 0.0000 0.0000 0.0000 125. (0.00081) RY*( 4) C 7 s( 44.66%)p 0.20( 8.74%)d 1.04( 46.60%) 0.0000 -0.0035 0.6661 0.0144 -0.0523 -0.0056 -0.1936 -0.0594 0.1886 -0.0060 -0.0741 0.0706 -0.0181 0.0000 0.0000 0.0000 0.0000 0.5324 -0.4165 0.0000 0.0000 0.0000 0.0000 0.0455 0.0245 -0.0620 0.0511 126. (0.00042) RY*( 5) C 7 s( 18.15%)p 2.90( 52.61%)d 1.61( 29.24%) 0.0000 -0.0052 0.3960 -0.1512 0.0422 -0.0043 0.0705 0.2203 -0.1230 -0.0161 0.0294 -0.5276 0.4219 0.0000 0.0000 0.0000 0.0000 -0.0681 0.3071 0.0000 0.0000 0.0000 0.0000 0.1253 -0.4138 -0.0380 0.0717 127. (0.00035) RY*( 6) C 7 s( 0.00%)p 1.00( 3.37%)d28.67( 96.63%) 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 0.0067 -0.1213 0.0958 -0.0988 0.0000 0.0000 -0.4461 -0.2620 0.7535 0.3619 0.0000 0.0000 0.0000 0.0000 128. (0.00023) RY*( 7) C 7 s( 17.44%)p 1.90( 33.20%)d 2.83( 49.37%) 0.0000 -0.0132 0.2952 -0.2942 -0.0232 -0.0086 0.1054 0.1983 -0.0055 -0.0147 0.0495 0.5278 -0.0145 0.0000 0.0000 0.0000 0.0000 -0.2786 0.1612 0.0000 0.0000 0.0000 0.0000 -0.3822 -0.0366 -0.4142 0.2667 129. (0.00020) RY*( 8) C 7 s( 32.88%)p 0.53( 17.51%)d 1.51( 49.61%) 0.0000 -0.0023 0.4030 0.4077 0.0109 -0.0054 0.1132 -0.2862 0.1056 -0.0161 -0.0515 -0.2565 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.3350 0.1864 0.0000 0.0000 0.0000 0.0000 -0.3834 0.4236 0.0949 -0.1170 130. (0.00015) RY*( 9) C 7 s( 27.93%)p 0.42( 11.80%)d 2.16( 60.27%) 0.0000 -0.0167 0.0157 0.5280 -0.0027 -0.0205 -0.0954 -0.2392 -0.2115 0.0049 -0.0209 0.0616 0.0479 0.0000 0.0000 0.0000 0.0000 -0.3223 -0.2583 0.0000 0.0000 0.0000 0.0000 0.3326 -0.2519 -0.4718 0.1882 131. (0.00007) RY*(10) C 7 s( 0.00%)p 1.00( 19.10%)d 4.24( 80.90%) 132. (0.00008) RY*(11) C 7 s( 10.90%)p 3.55( 38.70%)d 4.63( 50.41%) 133. (0.00005) RY*(12) C 7 s( 16.92%)p 1.84( 31.10%)d 3.07( 51.98%) 134. (0.00004) RY*(13) C 7 s( 10.28%)p 4.93( 50.71%)d 3.80( 39.01%) 135. (0.00004) RY*(14) C 7 s( 0.00%)p 1.00( 71.08%)d 0.41( 28.92%) 136. (0.00002) RY*(15) C 7 s( 13.46%)p 4.78( 64.30%)d 1.65( 22.24%) 137. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 3.51%)d27.52( 96.49%) 138. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 98.10%)d 0.02( 1.90%) 139. (0.00001) RY*(18) C 7 s( 0.00%)p 1.00( 20.44%)d 3.89( 79.56%) 140. (0.00000) RY*(19) C 7 s( 8.54%)p 4.97( 42.42%)d 5.74( 49.04%) 141. (0.00000) RY*(20) C 7 s( 91.01%)p 0.06( 5.02%)d 0.04( 3.97%) 142. (0.00001) RY*(21) C 7 s( 7.21%)p 7.06( 50.91%)d 5.81( 41.88%) 143. (0.00000) RY*(22) C 7 s( 0.14%)p38.79( 5.51%)d99.99( 94.35%) 144. (0.00708) RY*( 1) C 8 s( 0.09%)p99.99( 92.39%)d83.51( 7.52%) 0.0000 0.0209 -0.0202 -0.0010 -0.0074 0.0247 -0.7931 0.0202 -0.0111 -0.0136 0.5413 -0.0118 0.0202 0.0000 0.0000 0.0000 0.0000 0.0365 -0.1921 0.0000 0.0000 0.0000 0.0000 -0.0638 0.1794 -0.0263 0.0047 145. (0.00317) RY*( 2) C 8 s( 0.22%)p99.99( 95.68%)d18.64( 4.10%) 0.0000 0.0099 0.0394 0.0219 -0.0085 -0.0054 -0.5134 0.1173 0.0139 -0.0358 -0.8171 0.0418 0.0927 0.0000 0.0000 0.0000 0.0000 0.1031 -0.1359 0.0000 0.0000 0.0000 0.0000 -0.0330 -0.0159 -0.0895 0.0501 146. (0.00099) RY*( 3) C 8 s( 70.87%)p 0.04( 2.88%)d 0.37( 26.24%) 0.0000 0.0076 0.8371 -0.0830 0.0331 0.0137 0.1135 0.0133 -0.1103 -0.0130 0.0458 -0.0321 -0.0100 0.0000 0.0000 0.0000 0.0000 0.4083 -0.2442 0.0000 0.0000 0.0000 0.0000 -0.1319 0.0695 0.0923 -0.0731 147. (0.00093) RY*( 4) C 8 s( 0.00%)p 1.00( 72.20%)d 0.39( 27.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.8094 0.2495 0.0678 0.0000 0.0000 -0.4432 0.0423 -0.0257 -0.2813 0.0000 0.0000 0.0000 0.0000 148. (0.00050) RY*( 5) C 8 s( 5.64%)p 7.90( 44.57%)d 8.83( 49.79%) 0.0000 0.0039 0.2193 0.0886 -0.0209 0.0039 -0.0488 -0.1458 0.1680 -0.0100 -0.0579 -0.4043 0.4763 0.0000 0.0000 0.0000 0.0000 -0.2909 0.4408 0.0000 0.0000 0.0000 0.0000 -0.2637 0.3768 0.0679 -0.0533 149. (0.00037) RY*( 6) C 8 s( 0.00%)p 1.00( 5.86%)d16.07( 94.14%) 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 -0.0042 0.2195 -0.0269 0.0984 0.0000 0.0000 0.0558 0.3356 0.7409 0.5261 0.0000 0.0000 0.0000 0.0000 150. (0.00029) RY*( 7) C 8 s( 10.78%)p 1.12( 12.07%)d 7.15( 77.15%) 0.0000 0.0071 0.3210 -0.0524 0.0444 0.0096 -0.1989 0.1082 0.0214 -0.0246 0.0395 -0.2552 -0.0396 0.0000 0.0000 0.0000 0.0000 -0.1832 0.2922 0.0000 0.0000 0.0000 0.0000 0.7127 -0.3773 0.0467 -0.0021 151. (0.00021) RY*( 8) C 8 s( 6.89%)p10.24( 70.58%)d 3.27( 22.52%) 0.0000 0.0060 0.1704 0.1905 0.0597 0.0112 -0.0800 -0.3465 0.1501 0.0066 0.0236 0.6749 0.3173 0.0000 0.0000 0.0000 0.0000 -0.2334 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0030 -0.2657 0.2557 -0.1863 152. (0.00016) RY*( 9) C 8 s( 33.47%)p 0.79( 26.53%)d 1.20( 40.00%) 0.0000 -0.0206 0.0385 0.5768 0.0101 -0.0119 -0.0346 -0.4212 -0.2821 -0.0018 0.0371 -0.0733 -0.0138 0.0000 0.0000 0.0000 0.0000 0.2472 0.1786 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.1651 -0.5138 0.1253 153. (0.00014) RY*(10) C 8 s( 0.00%)p 1.00( 70.83%)d 0.41( 29.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.4526 0.7034 -0.0926 0.0000 0.0000 -0.2529 0.2315 0.2954 -0.2948 0.0000 0.0000 0.0000 0.0000 154. (0.00008) RY*(11) C 8 s( 14.86%)p 3.17( 47.08%)d 2.56( 38.06%) 155. (0.00006) RY*(12) C 8 s( 28.69%)p 1.29( 37.00%)d 1.20( 34.31%) 156. (0.00004) RY*(13) C 8 s( 7.83%)p 0.52( 4.05%)d11.26( 88.13%) 157. (0.00002) RY*(14) C 8 s( 4.74%)p11.47( 54.33%)d 8.64( 40.93%) 158. (0.00001) RY*(15) C 8 s( 0.00%)p 1.00( 32.22%)d 2.10( 67.78%) 159. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 3.16%)d30.67( 96.84%) 160. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 161. (0.00001) RY*(18) C 8 s( 0.00%)p 1.00( 16.41%)d 5.09( 83.59%) 162. (0.00001) RY*(19) C 8 s( 92.53%)p 0.03( 3.09%)d 0.05( 4.39%) 163. (0.00001) RY*(20) C 8 s( 21.69%)p 1.16( 25.26%)d 2.45( 53.04%) 164. (0.00001) RY*(21) C 8 s( 1.38%)p58.16( 80.04%)d13.50( 18.58%) 165. (0.00000) RY*(22) C 8 s( 0.45%)p10.28( 4.58%)d99.99( 94.97%) 166. (0.00668) RY*( 1) C 9 s( 2.00%)p45.55( 90.97%)d 3.52( 7.03%) 0.0000 0.0013 0.1408 0.0060 0.0110 0.0030 0.3231 0.0046 -0.0100 0.0211 -0.8959 0.0222 -0.0391 0.0000 0.0000 0.0000 0.0000 0.0018 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0557 0.2323 0.1035 -0.0504 167. (0.00514) RY*( 2) C 9 s( 1.68%)p55.77( 93.46%)d 2.90( 4.87%) 0.0000 0.0002 0.1213 -0.0452 -0.0030 0.0239 0.9027 0.0276 -0.0514 -0.0083 0.3394 -0.0197 0.0032 0.0000 0.0000 0.0000 0.0000 0.1358 -0.1666 0.0000 0.0000 0.0000 0.0000 -0.0244 -0.0350 0.0258 0.0023 168. (0.00118) RY*( 3) C 9 s( 61.53%)p 0.17( 10.23%)d 0.46( 28.24%) 0.0000 0.0087 0.7837 -0.0313 -0.0021 0.0032 -0.2295 0.0832 0.1300 -0.0109 0.1000 -0.1240 0.0166 0.0000 0.0000 0.0000 0.0000 0.4580 -0.0821 0.0000 0.0000 0.0000 0.0000 -0.1505 0.1402 0.1529 -0.0161 169. (0.00101) RY*( 4) C 9 s( 0.00%)p 1.00( 81.25%)d 0.23( 18.75%) 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 -0.0052 0.8955 -0.0127 0.1015 0.0000 0.0000 0.1958 -0.1162 0.2936 -0.2225 0.0000 0.0000 0.0000 0.0000 170. (0.00072) RY*( 5) C 9 s( 12.98%)p 0.35( 4.48%)d 6.36( 82.54%) 0.0000 0.0114 0.3531 0.0704 0.0062 -0.0022 0.0283 0.0474 -0.1161 0.0028 -0.0682 -0.0995 0.1172 0.0000 0.0000 0.0000 0.0000 -0.2362 0.1085 0.0000 0.0000 0.0000 0.0000 0.7570 -0.3949 0.1328 -0.1052 171. (0.00059) RY*( 6) C 9 s( 5.29%)p 6.40( 33.86%)d11.50( 60.85%) 0.0000 -0.0017 0.2298 -0.0073 -0.0070 0.0108 0.0536 0.4353 -0.3584 -0.0072 0.1151 -0.0233 -0.0614 0.0000 0.0000 0.0000 0.0000 -0.4174 0.5630 0.0000 0.0000 0.0000 0.0000 -0.3170 0.1237 0.0111 0.0369 172. (0.00044) RY*( 7) C 9 s( 0.00%)p 1.00( 1.92%)d51.02( 98.08%) 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 0.0077 -0.0857 -0.0984 -0.0463 0.0000 0.0000 0.7016 0.6940 0.0827 0.0035 0.0000 0.0000 0.0000 0.0000 173. (0.00028) RY*( 8) C 9 s( 7.24%)p 7.36( 53.28%)d 5.45( 39.48%) 0.0000 -0.0027 0.2080 0.1704 0.0086 -0.0123 0.0172 -0.6230 -0.0067 -0.0051 0.1204 -0.2933 0.2088 0.0000 0.0000 0.0000 0.0000 -0.4736 -0.0890 0.0000 0.0000 0.0000 0.0000 -0.0571 0.3959 -0.0497 -0.0127 174. (0.00024) RY*( 9) C 9 s( 0.00%)p 1.00( 6.24%)d15.03( 93.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0854 0.2308 0.0426 0.0000 0.0000 -0.2718 0.2005 0.8166 0.3959 0.0000 0.0000 0.0000 0.0000 175. (0.00012) RY*(10) C 9 s( 14.43%)p 0.85( 12.29%)d 5.08( 73.28%) 0.0000 -0.0198 0.0429 0.3721 -0.0603 0.0057 0.0258 -0.0600 -0.3027 0.0157 -0.0231 0.1205 0.1082 0.0000 0.0000 0.0000 0.0000 0.3720 0.2213 0.0000 0.0000 0.0000 0.0000 0.2226 0.2044 -0.6644 0.1124 176. (0.00010) RY*(11) C 9 s( 32.39%)p 0.27( 8.86%)d 1.81( 58.75%) 177. (0.00008) RY*(12) C 9 s( 2.46%)p36.86( 90.79%)d 2.74( 6.74%) 178. (0.00006) RY*(13) C 9 s( 0.00%)p 1.00( 20.09%)d 3.98( 79.91%) 179. (0.00006) RY*(14) C 9 s( 38.68%)p 0.18( 6.93%)d 1.41( 54.39%) 180. (0.00004) RY*(15) C 9 s( 11.24%)p 5.60( 63.03%)d 2.29( 25.73%) 181. (0.00005) RY*(16) C 9 s( 7.25%)p 8.35( 60.52%)d 4.45( 32.23%) 182. (0.00002) RY*(17) C 9 s( 3.67%)p18.11( 66.47%)d 8.13( 29.86%) 183. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 6.74%)d13.83( 93.26%) 184. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 98.26%)d 0.02( 1.74%) 185. (0.00000) RY*(20) C 9 s( 94.01%)p 0.05( 4.53%)d 0.02( 1.46%) 186. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 85.52%)d 0.17( 14.48%) 187. (0.00000) RY*(22) C 9 s( 5.25%)p 0.08( 0.43%)d17.96( 94.32%) 188. (0.00585) RY*( 1) C 10 s( 0.24%)p99.99( 90.54%)d38.38( 9.22%) 0.0000 -0.0211 0.0405 0.0108 0.0141 0.0174 -0.7990 0.0813 -0.0082 0.0213 -0.5080 0.0205 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0731 -0.2765 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0916 0.0365 -0.0095 189. (0.00193) RY*( 2) C 10 s( 4.88%)p19.04( 92.88%)d 0.46( 2.24%) 0.0000 0.0102 0.2146 0.0506 0.0082 0.0163 0.4799 -0.0650 -0.0885 -0.0297 -0.8060 0.0952 0.1631 0.0000 0.0000 0.0000 0.0000 -0.1033 0.0646 0.0000 0.0000 0.0000 0.0000 -0.0783 -0.0204 -0.0296 0.0120 190. (0.00095) RY*( 3) C 10 s( 0.00%)p 1.00( 80.05%)d 0.25( 19.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.8606 0.2225 0.1014 0.0000 0.0000 0.3150 -0.0849 0.2691 -0.1438 0.0000 0.0000 0.0000 0.0000 191. (0.00088) RY*( 4) C 10 s( 37.85%)p 0.28( 10.53%)d 1.36( 51.62%) 0.0000 0.0035 0.6100 -0.0613 0.0517 -0.0089 -0.2301 -0.0649 0.1597 -0.0001 0.1096 0.0697 -0.0752 0.0000 0.0000 0.0000 0.0000 -0.5714 0.4215 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0616 0.0616 -0.0647 192. (0.00049) RY*( 5) C 10 s( 19.86%)p 2.25( 44.66%)d 1.79( 35.48%) 0.0000 0.0012 0.4354 -0.0899 -0.0300 -0.0060 -0.0158 0.1522 -0.0997 -0.0134 0.0829 -0.5403 0.3380 0.0000 0.0000 0.0000 0.0000 0.1302 -0.2258 0.0000 0.0000 0.0000 0.0000 -0.2617 0.4672 -0.0001 -0.0109 193. (0.00048) RY*( 6) C 10 s( 0.00%)p 1.00( 2.55%)d38.29( 97.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0019 -0.1473 0.0600 0.0000 0.0000 -0.4386 -0.2929 0.7304 0.4036 0.0000 0.0000 0.0000 0.0000 194. (0.00026) RY*( 7) C 10 s( 7.33%)p 4.41( 32.33%)d 8.23( 60.34%) 0.0000 -0.0114 0.2604 -0.0611 -0.0405 0.0027 0.0904 -0.1746 0.2821 -0.0107 -0.0196 -0.4060 -0.1992 0.0000 0.0000 0.0000 0.0000 0.1656 -0.1323 0.0000 0.0000 0.0000 0.0000 0.3381 -0.3731 -0.4691 0.2914 195. (0.00016) RY*( 8) C 10 s( 32.21%)p 0.51( 16.39%)d 1.60( 51.40%) 0.0000 -0.0213 -0.1845 0.5357 -0.0261 0.0167 -0.0155 0.3841 0.1247 0.0096 0.0093 -0.0071 -0.0104 0.0000 0.0000 0.0000 0.0000 -0.4138 -0.1052 0.0000 0.0000 0.0000 0.0000 -0.2068 0.1244 -0.5005 0.1516 196. (0.00015) RY*( 9) C 10 s( 27.08%)p 1.18( 32.08%)d 1.51( 40.84%) 0.0000 0.0153 0.2684 0.4453 -0.0151 -0.0065 0.1581 0.2597 0.4480 -0.0190 0.0201 0.1055 -0.1251 0.0000 0.0000 0.0000 0.0000 0.1887 -0.2361 0.0000 0.0000 0.0000 0.0000 0.2927 0.0498 0.3829 -0.2868 197. (0.00010) RY*(10) C 10 s( 0.00%)p 1.00( 37.10%)d 1.70( 62.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.4570 0.3345 -0.2242 0.0000 0.0000 0.4740 -0.3186 0.4321 -0.3408 0.0000 0.0000 0.0000 0.0000 198. (0.00006) RY*(11) C 10 s( 18.99%)p 0.65( 12.30%)d 3.62( 68.71%) 199. (0.00007) RY*(12) C 10 s( 23.71%)p 1.95( 46.12%)d 1.27( 30.17%) 200. (0.00006) RY*(13) C 10 s( 3.69%)p11.40( 42.09%)d14.68( 54.22%) 201. (0.00003) RY*(14) C 10 s( 0.00%)p 1.00( 59.64%)d 0.68( 40.36%) 202. (0.00003) RY*(15) C 10 s( 5.98%)p11.53( 68.96%)d 4.19( 25.05%) 203. (0.00000) RY*(16) C 10 s( 0.00%)p 1.00( 4.25%)d22.52( 95.75%) 204. (0.00000) RY*(17) C 10 s( 0.00%)p 1.00( 96.04%)d 0.04( 3.96%) 205. (0.00001) RY*(18) C 10 s( 0.00%)p 1.00( 20.40%)d 3.90( 79.60%) 206. (0.00001) RY*(19) C 10 s( 22.59%)p 2.00( 45.13%)d 1.43( 32.28%) 207. (0.00000) RY*(20) C 10 s( 93.42%)p 0.01( 1.35%)d 0.06( 5.23%) 208. (0.00001) RY*(21) C 10 s( 1.80%)p35.22( 63.40%)d19.33( 34.80%) 209. (0.00000) RY*(22) C 10 s( 0.52%)p 2.58( 1.33%)d99.99( 98.15%) 210. (0.00662) RY*( 1) C 11 s( 0.34%)p99.99( 90.30%)d27.32( 9.36%) 0.0000 0.0194 0.0540 -0.0102 0.0057 -0.0290 0.7968 -0.0555 0.0077 0.0140 -0.5135 -0.0132 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0871 -0.2209 0.0000 0.0000 0.0000 0.0000 -0.0659 0.1778 -0.0349 0.0079 211. (0.00226) RY*( 2) C 11 s( 0.25%)p99.99( 97.48%)d 9.07( 2.27%) 0.0000 0.0128 0.0405 -0.0033 -0.0261 0.0133 0.5007 -0.0807 -0.0104 0.0345 0.8261 -0.1313 -0.1284 0.0000 0.0000 0.0000 0.0000 0.0645 -0.0971 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0810 -0.0435 0.0141 212. (0.00106) RY*( 3) C 11 s( 0.00%)p 1.00( 77.00%)d 0.30( 23.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.8386 0.2510 0.0606 0.0000 0.0000 0.3884 -0.1073 -0.1985 0.1680 0.0000 0.0000 0.0000 0.0000 213. (0.00097) RY*( 4) C 11 s( 39.40%)p 0.23( 8.93%)d 1.31( 51.67%) 0.0000 0.0011 0.6206 0.0794 0.0510 -0.0067 -0.2263 0.0650 0.0658 0.0025 0.0339 -0.1683 0.0044 0.0000 0.0000 0.0000 0.0000 0.4676 -0.2939 0.0000 0.0000 0.0000 0.0000 -0.4005 0.2052 0.0756 -0.0587 214. (0.00049) RY*( 5) C 11 s( 24.94%)p 1.84( 45.82%)d 1.17( 29.25%) 0.0000 0.0099 0.4943 -0.0666 -0.0219 -0.0088 0.0936 0.0239 -0.0223 0.0215 0.0389 0.5342 -0.4012 0.0000 0.0000 0.0000 0.0000 -0.2272 0.4065 0.0000 0.0000 0.0000 0.0000 0.0592 0.2300 0.1207 -0.0685 215. (0.00036) RY*( 6) C 11 s( 0.00%)p 1.00( 7.53%)d12.29( 92.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.1824 0.1693 -0.1151 0.0000 0.0000 0.3562 0.2044 0.5589 0.6662 0.0000 0.0000 0.0000 0.0000 216. (0.00026) RY*( 7) C 11 s( 12.35%)p 4.18( 51.66%)d 2.91( 35.99%) 0.0000 -0.0116 -0.1669 0.3061 0.0417 0.0054 0.0273 0.3694 -0.4520 -0.0138 -0.0223 -0.3201 -0.2683 0.0000 0.0000 0.0000 0.0000 -0.1749 0.2684 0.0000 0.0000 0.0000 0.0000 -0.4279 0.2069 -0.1683 0.0549 217. (0.00015) RY*( 8) C 11 s( 27.72%)p 1.03( 28.42%)d 1.58( 43.86%) 0.0000 -0.0151 -0.1402 0.4981 -0.0962 0.0203 0.0501 0.1630 0.2973 0.0072 0.0341 0.3972 0.0859 0.0000 0.0000 0.0000 0.0000 0.4371 0.2057 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0244 -0.4444 0.0843 218. (0.00013) RY*( 9) C 11 s( 0.00%)p 1.00( 48.31%)d 1.07( 51.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.3450 -0.5722 0.1916 0.0000 0.0000 0.0904 0.1302 0.6172 -0.3329 0.0000 0.0000 0.0000 0.0000 219. (0.00008) RY*(10) C 11 s( 33.18%)p 0.83( 27.39%)d 1.19( 39.42%) 220. (0.00006) RY*(11) C 11 s( 22.29%)p 0.98( 21.94%)d 2.50( 55.77%) 221. (0.00004) RY*(12) C 11 s( 11.52%)p 1.58( 18.22%)d 6.10( 70.27%) 222. (0.00002) RY*(13) C 11 s( 17.74%)p 3.42( 60.58%)d 1.22( 21.68%) 223. (0.00001) RY*(14) C 11 s( 4.88%)p 4.83( 23.60%)d14.65( 71.52%) 224. (0.00001) RY*(15) C 11 s( 0.00%)p 1.00( 19.39%)d 4.16( 80.61%) 225. (0.00001) RY*(16) C 11 s( 6.17%)p 8.79( 54.22%)d 6.42( 39.61%) 226. (0.00000) RY*(17) C 11 s( 0.00%)p 1.00( 96.69%)d 0.03( 3.31%) 227. (0.00001) RY*(18) C 11 s( 6.94%)p 8.58( 59.49%)d 4.84( 33.58%) 228. (0.00000) RY*(19) C 11 s( 0.00%)p 1.00( 49.96%)d 1.00( 50.04%) 229. (0.00000) RY*(20) C 11 s( 90.59%)p 0.08( 7.53%)d 0.02( 1.89%) 230. (0.00000) RY*(21) C 11 s( 0.00%)p 1.00( 1.15%)d85.93( 98.85%) 231. (0.00000) RY*(22) C 11 s( 1.84%)p 2.47( 4.53%)d51.02( 93.63%) 232. (0.00082) RY*( 1) H 12 s( 99.89%)p 0.00( 0.11%) -0.0014 0.9994 0.0022 -0.0040 -0.0335 0.0000 233. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 234. (0.00015) RY*( 3) H 12 s( 84.19%)p 0.19( 15.81%) 0.0074 -0.0052 0.9175 0.3721 -0.1401 0.0000 235. (0.00005) RY*( 4) H 12 s( 0.17%)p99.99( 99.83%) 236. (0.00004) RY*( 5) H 12 s( 15.79%)p 5.33( 84.21%) 237. (0.00063) RY*( 1) H 13 s( 98.80%)p 0.01( 1.20%) -0.0015 0.9940 -0.0007 0.0352 -0.1037 0.0000 238. (0.00021) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 239. (0.00017) RY*( 3) H 13 s( 91.08%)p 0.10( 8.92%) 0.0056 0.0039 0.9543 0.2720 0.1234 0.0000 240. (0.00006) RY*( 4) H 13 s( 5.09%)p18.64( 94.91%) 241. (0.00004) RY*( 5) H 13 s( 5.07%)p18.72( 94.93%) 242. (0.01597) RY*( 1) C 14 s( 12.14%)p 7.23( 87.72%)d 0.01( 0.14%) 0.0000 0.0486 0.3444 -0.0043 -0.0194 -0.0453 -0.8846 0.0166 0.0178 0.0314 0.3014 -0.0143 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0349 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0131 0.0070 -0.0007 -0.0030 243. (0.00400) RY*( 2) C 14 s( 2.24%)p33.06( 74.08%)d10.57( 23.68%) 0.0000 0.0154 -0.0689 0.1318 -0.0069 -0.0016 0.2515 0.0338 -0.0377 0.0132 0.8010 0.1814 -0.0139 0.0000 0.0000 0.0000 0.0000 -0.3180 0.0333 0.0000 0.0000 0.0000 0.0000 -0.3569 0.0598 0.0186 0.0575 244. (0.00195) RY*( 3) C 14 s( 12.14%)p 3.46( 42.01%)d 3.78( 45.85%) 0.0000 0.0076 0.3452 -0.0435 -0.0145 -0.0191 0.2815 -0.1386 0.0598 -0.0169 0.4446 -0.3426 0.0490 0.0000 0.0000 0.0000 0.0000 0.4419 -0.0402 0.0000 0.0000 0.0000 0.0000 0.5089 -0.0259 -0.0170 -0.0408 245. (0.00142) RY*( 4) C 14 s( 0.00%)p 1.00( 37.41%)d 1.67( 62.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 -0.5530 0.1744 -0.1897 0.0000 0.0000 0.6735 0.1763 -0.3312 -0.1776 0.0000 0.0000 0.0000 0.0000 246. (0.00071) RY*( 5) C 14 s( 26.65%)p 1.41( 37.45%)d 1.35( 35.90%) 0.0000 -0.0058 0.5154 0.0187 0.0225 -0.0380 0.1264 -0.4399 0.2026 0.0176 -0.1415 0.2697 -0.1716 0.0000 0.0000 0.0000 0.0000 0.3039 -0.0786 0.0000 0.0000 0.0000 0.0000 -0.5034 0.0403 0.0677 0.0294 247. (0.00066) RY*( 6) C 14 s( 0.00%)p 1.00( 23.33%)d 3.29( 76.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.4662 -0.0496 -0.1162 0.0000 0.0000 0.0759 0.0138 0.8158 0.3085 0.0000 0.0000 0.0000 0.0000 248. (0.00034) RY*( 7) C 14 s( 33.16%)p 0.87( 28.96%)d 1.14( 37.88%) 0.0000 -0.0089 0.5003 -0.2781 0.0621 0.0034 0.1728 -0.0187 0.0233 0.0040 -0.1448 -0.2448 0.4219 0.0000 0.0000 0.0000 0.0000 -0.6095 -0.0464 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0414 0.0389 -0.0389 249. (0.00029) RY*( 8) C 14 s( 18.54%)p 4.09( 75.88%)d 0.30( 5.57%) 0.0000 -0.0065 0.4289 0.0358 0.0105 -0.0063 0.1417 0.6139 -0.3276 0.0018 -0.0653 0.4800 -0.1409 0.0000 0.0000 0.0000 0.0000 0.0606 -0.0652 0.0000 0.0000 0.0000 0.0000 0.1850 0.0087 -0.0121 0.1156 250. (0.00012) RY*( 9) C 14 s( 14.12%)p 1.26( 17.82%)d 4.82( 68.06%) 0.0000 -0.0008 0.0310 0.1619 0.3377 0.0022 -0.0001 -0.1503 0.0782 -0.0026 -0.0470 -0.0982 -0.3709 0.0000 0.0000 0.0000 0.0000 -0.2446 0.0774 0.0000 0.0000 0.0000 0.0000 0.2501 0.1592 0.4605 0.5611 251. (0.00004) RY*(10) C 14 s( 0.00%)p 1.00( 40.82%)d 1.45( 59.18%) 252. (0.00005) RY*(11) C 14 s( 3.24%)p16.76( 54.34%)d13.08( 42.41%) 253. (0.00005) RY*(12) C 14 s( 72.23%)p 0.24( 17.25%)d 0.15( 10.52%) 254. (0.00001) RY*(13) C 14 s( 15.81%)p 0.63( 9.89%)d 4.70( 74.30%) 255. (0.00001) RY*(14) C 14 s( 4.98%)p 2.37( 11.78%)d16.73( 83.24%) 256. (0.00000) RY*(15) C 14 s( 62.23%)p 0.00( 0.19%)d 0.60( 37.57%) 257. (0.00000) RY*(16) C 14 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 258. (0.00001) RY*(17) C 14 s( 19.45%)p 2.10( 40.93%)d 2.04( 39.62%) 259. (0.00000) RY*(18) C 14 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 260. (0.00001) RY*(19) C 14 s( 2.67%)p36.32( 96.88%)d 0.17( 0.45%) 261. (0.00000) RY*(20) C 14 s( 0.51%)p 9.55( 4.89%)d99.99( 94.60%) 262. (0.00000) RY*(21) C 14 s( 0.00%)p 1.00( 97.48%)d 0.03( 2.52%) 263. (0.00000) RY*(22) C 14 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 264. (0.00233) RY*( 1) C 15 s( 7.04%)p12.65( 89.09%)d 0.55( 3.86%) 0.0000 -0.0031 0.2643 0.0242 0.0012 -0.0040 0.6501 0.0160 -0.0613 0.0176 -0.6773 -0.0704 -0.0144 0.0000 0.0000 0.0000 0.0000 -0.1135 0.0793 0.0000 0.0000 0.0000 0.0000 0.0602 0.1023 0.0725 -0.0110 265. (0.00110) RY*( 2) C 15 s( 19.31%)p 2.82( 54.40%)d 1.36( 26.29%) 0.0000 0.0092 0.0429 0.4371 0.0113 0.0076 0.4889 0.1276 0.0396 0.0069 0.5314 0.0430 -0.0523 0.0000 0.0000 0.0000 0.0000 -0.1426 0.0806 0.0000 0.0000 0.0000 0.0000 0.4375 -0.1865 -0.0919 0.0381 266. (0.00056) RY*( 3) C 15 s( 21.48%)p 1.30( 27.95%)d 2.35( 50.56%) 0.0000 0.0121 0.4588 0.0602 -0.0244 0.0158 0.2496 -0.0627 -0.0406 -0.0014 0.4024 -0.1932 0.1102 0.0000 0.0000 0.0000 0.0000 0.2210 -0.0584 0.0000 0.0000 0.0000 0.0000 -0.5778 0.3411 0.0480 -0.0293 267. (0.00033) RY*( 4) C 15 s( 0.00%)p 1.00( 40.77%)d 1.45( 59.23%) 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 0.0055 0.5730 -0.0845 0.2688 0.0000 0.0000 0.2505 0.2332 0.6303 -0.2792 0.0000 0.0000 0.0000 0.0000 268. (0.00021) RY*( 5) C 15 s( 7.28%)p 7.74( 56.39%)d 4.99( 36.33%) 0.0000 0.0008 0.1879 0.1936 0.0055 -0.0053 -0.2939 0.3655 -0.0724 -0.0144 -0.0853 -0.5649 -0.1097 0.0000 0.0000 0.0000 0.0000 -0.4075 0.0893 0.0000 0.0000 0.0000 0.0000 -0.0574 0.0558 -0.3489 0.2472 269. (0.00017) RY*( 6) C 15 s( 0.00%)p 1.00( 14.82%)d 5.75( 85.18%) 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 0.0320 -0.3235 0.1949 -0.0676 0.0000 0.0000 -0.6512 -0.1024 0.4334 -0.4788 0.0000 0.0000 0.0000 0.0000 270. (0.00015) RY*( 7) C 15 s( 14.30%)p 2.97( 42.51%)d 3.02( 43.18%) 0.0000 0.0050 0.2967 -0.2261 0.0620 -0.0199 -0.1126 -0.2098 -0.2115 -0.0095 0.1701 0.2075 -0.5012 0.0000 0.0000 0.0000 0.0000 -0.5084 0.2074 0.0000 0.0000 0.0000 0.0000 0.0389 0.1202 0.3224 -0.1020 271. (0.00006) RY*( 8) C 15 s( 14.55%)p 4.00( 58.24%)d 1.87( 27.21%) 272. (0.00003) RY*( 9) C 15 s( 0.00%)p 1.00( 43.98%)d 1.27( 56.02%) 273. (0.00001) RY*(10) C 15 s( 32.44%)p 1.40( 45.46%)d 0.68( 22.09%) 274. (0.00001) RY*(11) C 15 s( 14.90%)p 1.65( 24.61%)d 4.06( 60.49%) 275. (0.00000) RY*(12) C 15 s( 0.00%)p 1.00( 97.69%)d 0.02( 2.31%) 276. (0.00001) RY*(13) C 15 s( 24.09%)p 3.04( 73.28%)d 0.11( 2.63%) 277. (0.00000) RY*(14) C 15 s( 1.63%)p 0.53( 0.86%)d59.77( 97.51%) 278. (0.00001) RY*(15) C 15 s( 19.94%)p 3.24( 64.59%)d 0.78( 15.47%) 279. (0.00000) RY*(16) C 15 s( 0.00%)p 1.00( 23.72%)d 3.22( 76.28%) 280. (0.00000) RY*(17) C 15 s( 98.66%)p 0.01( 1.08%)d 0.00( 0.26%) 281. (0.00000) RY*(18) C 15 s( 0.00%)p 1.00( 1.90%)d51.60( 98.10%) 282. (0.00000) RY*(19) C 15 s( 0.00%)p 1.00( 77.26%)d 0.29( 22.74%) 283. (0.00000) RY*(20) C 15 s( 1.93%)p 0.33( 0.63%)d50.45( 97.44%) 284. (0.00000) RY*(21) C 15 s( 22.29%)p 2.48( 55.20%)d 1.01( 22.50%) 285. (0.00000) RY*(22) C 15 s( 0.19%)p31.22( 5.93%)d99.99( 93.88%) 286. (0.00144) RY*( 1) H 16 s( 98.07%)p 0.02( 1.93%) -0.0025 0.9903 -0.0013 -0.0610 -0.1248 0.0000 287. (0.00012) RY*( 2) H 16 s( 60.57%)p 0.65( 39.43%) 0.0061 -0.0092 0.7782 -0.5924 0.2083 0.0000 288. (0.00011) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 289. (0.00009) RY*( 4) H 16 s( 18.66%)p 4.36( 81.34%) 290. (0.00003) RY*( 5) H 16 s( 22.73%)p 3.40( 77.27%) 291. (0.00090) RY*( 1) H 17 s( 96.89%)p 0.03( 3.11%) -0.0031 0.9843 -0.0014 -0.1240 -0.0616 -0.1092 292. (0.00013) RY*( 2) H 17 s( 36.49%)p 1.74( 63.51%) 0.0007 -0.0238 0.6036 -0.6270 -0.0035 0.4919 293. (0.00013) RY*( 3) H 17 s( 4.10%)p23.37( 95.90%) 0.0000 0.0883 0.1823 0.1930 0.9595 0.0334 294. (0.00007) RY*( 4) H 17 s( 57.15%)p 0.75( 42.85%) 295. (0.00003) RY*( 5) H 17 s( 5.39%)p17.55( 94.61%) 296. (0.00090) RY*( 1) H 18 s( 96.89%)p 0.03( 3.11%) -0.0031 0.9843 -0.0014 -0.1240 -0.0616 0.1092 297. (0.00013) RY*( 2) H 18 s( 36.49%)p 1.74( 63.51%) 0.0007 -0.0238 0.6036 -0.6270 -0.0035 -0.4919 298. (0.00013) RY*( 3) H 18 s( 4.10%)p23.37( 95.90%) 0.0000 0.0883 0.1823 0.1930 0.9595 -0.0334 299. (0.00007) RY*( 4) H 18 s( 57.15%)p 0.75( 42.85%) 300. (0.00003) RY*( 5) H 18 s( 5.39%)p17.55( 94.61%) 301. (0.00470) RY*( 1) O 19 s( 1.84%)p52.52( 96.89%)d 0.68( 1.26%) 0.0000 0.0002 0.1269 -0.0484 0.0018 -0.0033 0.4311 -0.0006 -0.0075 -0.0181 0.8843 0.0234 -0.0142 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0687 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0855 -0.0054 -0.0001 302. (0.00082) RY*( 2) O 19 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9703 -0.0150 0.0306 0.0000 0.0000 0.1485 -0.1612 0.0900 0.0329 0.0000 0.0000 0.0000 0.0000 303. (0.00059) RY*( 3) O 19 s( 59.28%)p 0.56( 32.94%)d 0.13( 7.78%) 0.0000 -0.0013 0.7569 -0.1406 -0.0070 -0.0015 -0.4382 -0.3499 -0.0558 -0.0133 0.0969 0.0309 0.0359 0.0000 0.0000 0.0000 0.0000 0.2246 0.0023 0.0000 0.0000 0.0000 0.0000 0.1375 -0.0615 -0.0616 0.0302 304. (0.00022) RY*( 4) O 19 s( 14.72%)p 4.00( 58.83%)d 1.80( 26.45%) 0.0000 0.0140 0.2776 -0.2640 0.0160 0.0236 0.6545 0.1042 0.0444 -0.0322 -0.3739 -0.0553 -0.0507 0.0000 0.0000 0.0000 0.0000 0.4929 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0564 -0.0716 0.0706 -0.0086 305. (0.00013) RY*( 5) O 19 s( 13.02%)p 1.95( 25.40%)d 4.73( 61.59%) 0.0000 0.0038 0.3483 0.0931 -0.0133 0.0222 0.3150 -0.2921 0.0002 0.0312 -0.1784 -0.1232 0.1449 0.0000 0.0000 0.0000 0.0000 -0.5153 0.2117 0.0000 0.0000 0.0000 0.0000 -0.5275 0.1628 0.0195 0.0178 306. (0.00010) RY*( 6) O 19 s( 0.00%)p 1.00( 20.59%)d 3.86( 79.41%) 307. (0.00008) RY*( 7) O 19 s( 12.90%)p 2.25( 29.09%)d 4.50( 58.01%) 308. (0.00004) RY*( 8) O 19 s( 12.62%)p 6.37( 80.42%)d 0.55( 6.96%) 309. (0.00004) RY*( 9) O 19 s( 2.77%)p10.46( 28.96%)d24.65( 68.27%) 310. (0.00001) RY*(10) O 19 s( 8.81%)p 7.14( 62.93%)d 3.21( 28.27%) 311. (0.00000) RY*(11) O 19 s( 0.00%)p 1.00( 79.40%)d 0.26( 20.60%) 312. (0.00000) RY*(12) O 19 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 313. (0.00000) RY*(13) O 19 s( 99.94%)p 0.00( 0.02%)d 0.00( 0.04%) 314. (0.00000) RY*(14) O 19 s( 0.62%)p 7.07( 4.36%)d99.99( 95.03%) 315. (0.00000) RY*(15) O 19 s( 0.00%)p 1.00( 3.55%)d27.17( 96.45%) 316. (0.00000) RY*(16) O 19 s( 0.00%)p 1.00( 2.36%)d41.39( 97.64%) 317. (0.00000) RY*(17) O 19 s( 0.32%)p99.99( 95.36%)d13.44( 4.32%) 318. (0.00000) RY*(18) O 19 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 319. (0.00001) RY*(19) O 19 s( 70.08%)p 0.11( 7.50%)d 0.32( 22.42%) 320. (0.00000) RY*(20) O 19 s( 0.53%)p 2.17( 1.16%)d99.99( 98.31%) 321. (0.00000) RY*(21) O 19 s( 2.56%)p29.33( 74.96%)d 8.80( 22.49%) 322. (0.00000) RY*(22) O 19 s( 0.04%)p54.49( 1.99%)d99.99( 97.98%) 323. (0.00107) RY*( 1) H 20 s( 97.39%)p 0.03( 2.61%) -0.0026 0.9868 0.0000 -0.0558 -0.1517 0.0000 324. (0.00019) RY*( 2) H 20 s( 85.45%)p 0.17( 14.55%) 0.0073 0.0048 0.9244 -0.3470 0.1585 0.0000 325. (0.00018) RY*( 3) H 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 326. (0.00006) RY*( 4) H 20 s( 3.78%)p25.46( 96.22%) 327. (0.00004) RY*( 5) H 20 s( 13.43%)p 6.45( 86.57%) 328. (0.00076) RY*( 1) H 21 s( 99.04%)p 0.01( 0.96%) -0.0015 0.9952 0.0028 -0.0541 0.0814 0.0000 329. (0.00021) RY*( 2) H 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 330. (0.00016) RY*( 3) H 21 s( 89.19%)p 0.12( 10.81%) 0.0060 -0.0112 0.9443 -0.3122 -0.1029 0.0000 331. (0.00005) RY*( 4) H 21 s( 1.65%)p59.50( 98.35%) 332. (0.00005) RY*( 5) H 21 s( 10.15%)p 8.85( 89.85%) 333. (0.00123) RY*( 1) H 22 s( 98.35%)p 0.02( 1.65%) -0.0038 0.9917 0.0056 -0.1194 0.0426 0.0209 334. (0.00018) RY*( 2) H 22 s( 55.44%)p 0.80( 44.56%) -0.0012 -0.0635 0.7418 -0.5504 0.0212 -0.3771 335. (0.00014) RY*( 3) H 22 s( 3.15%)p30.70( 96.85%) -0.0002 -0.0070 0.1775 0.2845 0.9420 -0.0119 336. (0.00004) RY*( 4) H 22 s( 33.25%)p 2.01( 66.75%) 337. (0.00005) RY*( 5) H 22 s( 9.84%)p 9.16( 90.16%) 338. (0.00123) RY*( 1) H 23 s( 98.35%)p 0.02( 1.65%) -0.0038 0.9917 0.0056 -0.1194 0.0426 -0.0209 339. (0.00018) RY*( 2) H 23 s( 55.44%)p 0.80( 44.56%) -0.0012 -0.0635 0.7418 -0.5504 0.0212 0.3771 340. (0.00014) RY*( 3) H 23 s( 3.15%)p30.70( 96.85%) -0.0002 -0.0070 0.1775 0.2845 0.9420 0.0119 341. (0.00004) RY*( 4) H 23 s( 33.25%)p 2.01( 66.75%) 342. (0.00005) RY*( 5) H 23 s( 9.84%)p 9.16( 90.16%) 343. (0.00545) BD*( 1) C 1 - C 2 ( 48.98%) 0.6999* C 1 s( 28.72%)p 2.48( 71.23%)d 0.00( 0.06%) -0.0001 -0.5353 -0.0257 -0.0010 0.0001 0.7081 0.0033 -0.0096 -0.0008 0.4584 -0.0241 -0.0066 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0121 0.0004 0.0133 -0.0020 ( 51.02%) -0.7143* C 2 s( 29.60%)p 2.38( 70.32%)d 0.00( 0.09%) -0.0002 -0.5436 -0.0202 -0.0008 0.0000 -0.6904 0.0186 0.0118 -0.0007 -0.4752 -0.0068 0.0100 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0006 0.0165 -0.0025 344. (0.02409) BD*( 1) C 1 - C 6 ( 50.58%) 0.7112* C 1 s( 29.07%)p 2.44( 70.83%)d 0.00( 0.10%) 0.0003 0.5391 0.0115 -0.0019 0.0003 -0.1308 -0.0083 -0.0028 -0.0034 0.8312 -0.0061 -0.0115 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0004 -0.0170 0.0034 ( 49.42%) -0.7030* C 6 s( 31.56%)p 2.17( 68.40%)d 0.00( 0.04%) -0.0001 0.5617 0.0045 -0.0018 -0.0010 0.0794 -0.0016 0.0015 0.0000 -0.8231 -0.0119 -0.0075 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0135 -0.0132 -0.0027 345. (0.01617) BD*( 1) C 1 - H 22 ( 39.65%) 0.6297* C 1 s( 21.16%)p 3.72( 78.75%)d 0.00( 0.09%) 0.0002 -0.4596 0.0178 -0.0005 0.0000 -0.4894 -0.0040 -0.0038 0.0002 0.2203 -0.0071 0.0043 0.0016 0.7065 0.0110 0.0066 0.0031 0.0041 0.0024 0.0239 0.0002 -0.0076 -0.0011 -0.0054 -0.0029 -0.0148 -0.0012 ( 60.35%) -0.7768* H 22 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0021 0.0000 0.0110 -0.0037 -0.0126 346. (0.01617) BD*( 1) C 1 - H 23 ( 39.65%) 0.6297* C 1 s( 21.16%)p 3.72( 78.75%)d 0.00( 0.09%) 0.0002 -0.4596 0.0178 -0.0005 0.0000 -0.4894 -0.0040 -0.0038 0.0002 0.2203 -0.0071 0.0043 0.0016 -0.7065 -0.0110 -0.0066 -0.0031 0.0041 0.0024 -0.0239 -0.0002 0.0076 0.0011 -0.0054 -0.0029 -0.0148 -0.0012 ( 60.35%) -0.7768* H 23 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0021 0.0000 0.0110 -0.0037 0.0126 347. (0.00520) BD*( 1) C 2 - H 3 ( 39.75%) 0.6305* C 2 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) -0.0001 0.4827 -0.0044 0.0016 0.0003 0.2060 0.0154 -0.0003 0.0002 -0.8505 -0.0047 -0.0076 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0023 -0.0173 0.0021 ( 60.25%) -0.7762* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0002 -0.0026 0.0150 0.0000 348. (0.00881) BD*( 1) C 2 - H 4 ( 39.98%) 0.6323* C 2 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0000 0.4853 -0.0068 -0.0011 -0.0001 -0.4892 0.0079 -0.0003 0.0004 0.1567 0.0127 -0.0018 -0.0009 0.7066 0.0047 0.0027 0.0015 -0.0061 -0.0004 -0.0236 -0.0011 0.0103 -0.0018 0.0059 0.0005 0.0154 0.0006 ( 60.02%) -0.7747* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0001 0.0091 -0.0014 -0.0126 349. (0.00881) BD*( 1) C 2 - H 5 ( 39.98%) 0.6323* C 2 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0000 0.4853 -0.0068 -0.0011 -0.0001 -0.4892 0.0079 -0.0003 0.0004 0.1567 0.0127 -0.0018 -0.0009 -0.7066 -0.0047 -0.0027 -0.0015 -0.0061 -0.0004 0.0236 0.0011 -0.0103 0.0018 0.0059 0.0005 0.0154 0.0006 ( 60.02%) -0.7747* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0001 0.0091 -0.0014 0.0126 350. (0.02530) BD*( 1) C 6 - C 7 ( 49.44%) 0.7031* C 6 s( 34.42%)p 1.90( 65.51%)d 0.00( 0.06%) 0.0000 -0.5867 0.0052 -0.0021 -0.0006 0.7393 -0.0125 0.0071 -0.0004 -0.3288 -0.0140 -0.0039 0.0001 0.0000 0.0000 0.0000 0.0000 0.0095 0.0125 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.0110 0.0145 0.0046 ( 50.56%) -0.7111* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) -0.0001 -0.5975 -0.0069 -0.0012 -0.0008 -0.7092 -0.0024 0.0132 -0.0020 0.3712 -0.0273 -0.0029 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0112 0.0093 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0029 0.0249 -0.0037 351. (0.33545) BD*( 2) C 6 - C 7 ( 52.34%) 0.7235* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0041 -0.0161 0.0056 0.0000 0.0000 -0.0056 -0.0085 0.0157 0.0073 0.0000 0.0000 0.0000 0.0000 ( 47.66%) -0.6903* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0108 0.0182 0.0033 0.0000 0.0000 0.0182 0.0026 0.0024 0.0003 0.0000 0.0000 0.0000 0.0000 352. (0.02269) BD*( 1) C 6 - C 11 ( 49.52%) 0.7037* C 6 s( 33.93%)p 1.94( 65.99%)d 0.00( 0.08%) 0.0000 -0.5825 0.0019 0.0006 -0.0003 -0.6678 0.0163 -0.0051 0.0002 -0.4620 -0.0128 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0155 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0056 0.0198 0.0032 ( 50.48%) -0.7105* C 11 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) -0.0001 -0.5994 0.0055 -0.0002 -0.0008 0.6334 0.0085 -0.0123 0.0018 0.4872 -0.0283 -0.0058 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0109 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0013 0.0259 -0.0028 353. (0.01432) BD*( 1) C 7 - C 8 ( 49.81%) 0.7058* C 7 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0000 -0.5985 -0.0149 0.0014 0.0000 0.0887 -0.0409 0.0040 -0.0012 -0.7942 0.0129 0.0114 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0034 0.0000 0.0000 0.0000 0.0000 0.0184 0.0091 0.0243 -0.0043 ( 50.19%) -0.7084* C 8 s( 36.12%)p 1.77( 63.77%)d 0.00( 0.11%) 0.0000 -0.6007 0.0189 0.0004 -0.0002 -0.0487 -0.0420 0.0049 -0.0009 0.7957 -0.0168 -0.0116 0.0013 0.0000 0.0000 0.0000 0.0000 0.0093 0.0002 0.0000 0.0000 0.0000 0.0000 0.0163 0.0104 0.0242 -0.0035 354. (0.01555) BD*( 1) C 7 - H 21 ( 39.44%) 0.6280* C 7 s( 28.32%)p 2.53( 71.64%)d 0.00( 0.04%) -0.0004 0.5319 -0.0175 -0.0002 -0.0009 -0.6981 -0.0055 -0.0004 0.0012 -0.4785 -0.0107 0.0023 0.0021 0.0000 0.0000 0.0000 0.0000 0.0144 0.0095 0.0000 0.0000 0.0000 0.0000 0.0034 0.0052 -0.0093 -0.0031 ( 60.56%) -0.7782* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0007 0.0175 0.0112 0.0000 355. (0.02266) BD*( 1) C 8 - C 9 ( 51.14%) 0.7151* C 8 s( 35.11%)p 1.85( 64.79%)d 0.00( 0.11%) 0.0001 0.5925 -0.0072 -0.0015 0.0009 0.6402 0.0092 -0.0117 0.0030 0.4869 -0.0241 -0.0064 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 0.0105 0.0000 0.0000 0.0000 0.0000 0.0106 0.0019 -0.0254 0.0038 ( 48.86%) -0.6990* C 9 s( 34.41%)p 1.90( 65.51%)d 0.00( 0.08%) 0.0000 0.5866 -0.0048 -0.0007 0.0003 -0.6651 0.0184 0.0046 -0.0003 -0.4608 -0.0073 0.0043 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0101 0.0135 0.0000 0.0000 0.0000 0.0000 0.0002 0.0053 -0.0217 0.0000 356. (0.36109) BD*( 2) C 8 - C 9 ( 54.59%) 0.7388* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0034 0.0173 0.0023 0.0000 0.0000 0.0186 0.0049 -0.0015 0.0040 0.0000 0.0000 0.0000 0.0000 ( 45.41%) -0.6739* C 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0035 0.0142 0.0044 0.0000 0.0000 -0.0016 -0.0065 -0.0017 -0.0081 0.0000 0.0000 0.0000 0.0000 357. (0.01524) BD*( 1) C 8 - H 20 ( 38.43%) 0.6199* C 8 s( 28.65%)p 2.49( 71.30%)d 0.00( 0.04%) -0.0003 0.5349 0.0202 0.0016 -0.0010 -0.7655 -0.0116 -0.0032 0.0014 0.3561 0.0035 -0.0017 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0088 0.0065 -0.0099 -0.0028 ( 61.57%) -0.7847* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0007 0.0184 -0.0102 0.0000 358. (0.02337) BD*( 1) C 9 - C 10 ( 49.19%) 0.7013* C 9 s( 34.68%)p 1.88( 65.23%)d 0.00( 0.09%) 0.0001 -0.5888 0.0076 0.0013 -0.0001 -0.7413 0.0163 0.0056 -0.0001 0.3200 0.0119 -0.0024 0.0013 0.0000 0.0000 0.0000 0.0000 0.0098 0.0106 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0095 0.0234 -0.0009 ( 50.81%) -0.7128* C 10 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.10%) 0.0000 -0.5960 0.0057 0.0010 -0.0009 0.7084 0.0027 -0.0137 0.0025 -0.3755 0.0255 0.0048 0.0015 0.0000 0.0000 0.0000 0.0000 0.0089 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0055 0.0247 -0.0036 359. (0.06795) BD*( 1) C 9 - C 14 ( 47.85%) 0.6917* C 9 s( 30.81%)p 2.24( 69.13%)d 0.00( 0.06%) 0.0001 -0.5550 -0.0058 -0.0022 0.0003 0.0836 -0.0015 0.0016 0.0001 -0.8270 -0.0186 0.0053 0.0039 0.0000 0.0000 0.0000 0.0000 0.0036 0.0020 0.0000 0.0000 0.0000 0.0000 0.0181 0.0110 0.0107 0.0029 ( 52.15%) -0.7222* C 14 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.05%) -0.0002 -0.5934 -0.0121 -0.0042 -0.0013 -0.0793 -0.0006 0.0027 -0.0016 0.8004 0.0114 -0.0116 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0037 0.0042 -0.0061 360. (0.01468) BD*( 1) C 10 - C 11 ( 49.94%) 0.7067* C 10 s( 36.18%)p 1.76( 63.72%)d 0.00( 0.10%) 0.0000 0.6013 -0.0156 -0.0003 0.0001 0.0863 -0.0422 0.0036 -0.0013 -0.7922 0.0125 0.0117 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0107 -0.0246 0.0036 ( 50.06%) -0.7075* C 11 s( 36.02%)p 1.77( 63.87%)d 0.00( 0.11%) 0.0000 0.5999 -0.0174 0.0001 0.0001 -0.0447 -0.0404 0.0058 -0.0009 0.7966 -0.0196 -0.0102 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0112 -0.0259 0.0033 361. (0.30629) BD*( 2) C 10 - C 11 ( 51.35%) 0.7166* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0134 0.0216 0.0014 0.0000 0.0000 -0.0072 -0.0001 -0.0126 -0.0079 0.0000 0.0000 0.0000 0.0000 ( 48.65%) -0.6975* C 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0122 0.0188 0.0030 0.0000 0.0000 -0.0100 -0.0022 0.0094 0.0075 0.0000 0.0000 0.0000 0.0000 362. (0.01417) BD*( 1) C 10 - H 13 ( 39.60%) 0.6293* C 10 s( 28.15%)p 2.55( 71.80%)d 0.00( 0.04%) 0.0004 -0.5303 -0.0171 -0.0011 0.0010 -0.6994 -0.0062 -0.0017 0.0013 -0.4783 -0.0095 0.0018 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0053 0.0094 0.0034 ( 60.40%) -0.7771* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 0.0178 0.0108 0.0000 363. (0.01516) BD*( 1) C 11 - H 12 ( 39.72%) 0.6302* C 11 s( 27.92%)p 2.58( 72.04%)d 0.00( 0.04%) 0.0004 -0.5280 -0.0190 0.0003 0.0008 -0.7713 -0.0096 -0.0017 0.0023 0.3539 0.0118 -0.0005 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0083 0.0093 0.0035 ( 60.28%) -0.7764* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0009 0.0189 -0.0084 0.0000 364. (0.05403) BD*( 1) C 14 - C 15 ( 51.05%) 0.7145* C 14 s( 34.07%)p 1.93( 65.90%)d 0.00( 0.03%) -0.0001 0.5835 0.0152 -0.0019 0.0001 0.6419 0.0177 -0.0120 -0.0035 0.4963 -0.0125 -0.0001 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0016 -0.0045 0.0014 ( 48.95%) -0.6996* C 15 s( 28.28%)p 2.53( 71.58%)d 0.00( 0.14%) 0.0002 0.5317 0.0092 -0.0020 0.0004 -0.6744 0.0105 0.0092 0.0006 -0.5106 -0.0057 0.0101 0.0002 0.0000 0.0000 0.0000 0.0000 0.0320 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0001 -0.0172 -0.0002 365. (0.01130) BD*( 1) C 14 - O 19 ( 65.56%) 0.8097* C 14 s( 30.61%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5516 -0.0417 -0.0028 -0.0026 -0.7600 0.0539 0.0077 0.0005 0.3333 -0.0358 -0.0020 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0051 0.0000 0.0000 0.0000 0.0000 0.0206 -0.0034 -0.0145 0.0056 ( 34.44%) -0.5868* O 19 s( 42.71%)p 1.33( 56.83%)d 0.01( 0.46%) 0.0000 0.6534 -0.0095 -0.0052 -0.0001 0.6875 -0.0159 0.0008 -0.0012 -0.3088 0.0041 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0448 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0393 0.0028 -0.0322 -0.0021 366. (0.13836) BD*( 2) C 14 - O 19 ( 67.58%) 0.8221* C 14 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0271 0.0203 0.0157 0.0000 0.0000 -0.0347 -0.0054 0.0130 0.0009 0.0000 0.0000 0.0000 0.0000 ( 32.42%) -0.5694* O 19 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0157 0.0038 -0.0026 0.0000 0.0000 0.0565 0.0003 -0.0255 -0.0001 0.0000 0.0000 0.0000 0.0000 367. (0.00408) BD*( 1) C 15 - H 16 ( 38.64%) 0.6216* C 15 s( 24.57%)p 3.07( 75.36%)d 0.00( 0.07%) 0.0000 -0.4957 0.0049 -0.0014 -0.0003 0.2410 0.0141 -0.0027 -0.0002 -0.8338 -0.0025 -0.0073 0.0005 0.0000 0.0000 0.0000 0.0000 0.0123 0.0055 0.0000 0.0000 0.0000 0.0000 0.0170 0.0043 0.0152 0.0019 ( 61.36%) -0.7834* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0004 -0.0057 0.0144 0.0000 368. (0.00589) BD*( 1) C 15 - H 17 ( 39.36%) 0.6274* C 15 s( 23.55%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0001 -0.4853 0.0024 -0.0012 0.0003 -0.4926 0.0071 -0.0024 0.0006 0.1459 0.0136 -0.0032 0.0003 -0.7066 -0.0006 -0.0016 -0.0014 0.0068 0.0008 -0.0213 -0.0042 0.0157 -0.0031 -0.0070 -0.0003 -0.0146 -0.0028 ( 60.64%) -0.7787* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0084 -0.0020 0.0122 369. (0.00589) BD*( 1) C 15 - H 18 ( 39.36%) 0.6274* C 15 s( 23.55%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0001 -0.4853 0.0024 -0.0012 0.0003 -0.4926 0.0071 -0.0024 0.0006 0.1459 0.0136 -0.0032 0.0003 0.7066 0.0006 0.0016 0.0014 0.0068 0.0008 0.0213 0.0042 -0.0157 0.0031 -0.0070 -0.0003 -0.0146 -0.0028 ( 60.64%) -0.7787* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0084 -0.0020 -0.0122 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 213.8 90.0 211.2 2.5 90.0 35.4 1.7 2. BD ( 1) C 1 - C 6 90.0 97.1 90.0 100.2 3.1 90.0 275.4 1.7 6. BD ( 1) C 2 - H 4 36.0 162.8 35.4 160.9 1.3 -- -- -- 7. BD ( 1) C 2 - H 5 144.0 162.8 144.6 160.9 1.3 -- -- -- 9. BD ( 2) C 6 - C 7 90.0 154.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 7 - C 8 90.0 95.0 90.0 93.8 1.3 90.0 276.4 1.4 14. BD ( 2) C 8 - C 9 90.0 35.9 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 8 - H 20 90.0 154.3 90.0 155.5 1.2 -- -- -- 16. BD ( 1) C 9 - C 10 90.0 334.2 90.0 335.3 1.1 -- -- -- 17. BD ( 1) C 9 - C 14 90.0 97.1 90.0 95.7 1.3 90.0 275.6 1.4 18. BD ( 1) C 10 - C 11 90.0 274.8 90.0 273.5 1.3 90.0 96.0 1.2 19. BD ( 2) C 10 - C 11 90.0 274.8 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) C 14 - C 15 90.0 36.0 -- -- -- 90.0 217.7 1.7 24. BD ( 2) C 14 - O 19 90.0 156.3 0.0 0.0 90.0 0.0 0.0 90.0 39. LP ( 1) O 19 -- -- 90.0 153.3 -- -- -- -- 40. LP ( 2) O 19 -- -- 90.0 244.8 -- -- -- -- 351. BD*( 2) C 6 - C 7 90.0 154.0 0.0 0.0 90.0 0.0 0.0 90.0 356. BD*( 2) C 8 - C 9 90.0 35.9 0.0 0.0 90.0 0.0 0.0 90.0 361. BD*( 2) C 10 - C 11 90.0 274.8 0.0 0.0 90.0 0.0 0.0 90.0 366. BD*( 2) C 14 - O 19 90.0 156.3 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /101. RY*( 2) C 6 1.38 1.75 0.044 1. BD ( 1) C 1 - C 2 /344. BD*( 1) C 1 - C 6 1.02 1.03 0.029 1. BD ( 1) C 1 - C 2 /352. BD*( 1) C 6 - C 11 2.83 1.18 0.052 2. BD ( 1) C 1 - C 6 / 63. RY*( 1) C 2 0.72 1.46 0.029 2. BD ( 1) C 1 - C 6 /122. RY*( 1) C 7 1.05 1.94 0.041 2. BD ( 1) C 1 - C 6 /210. RY*( 1) C 11 1.66 1.91 0.050 2. BD ( 1) C 1 - C 6 /343. BD*( 1) C 1 - C 2 0.71 1.01 0.024 2. BD ( 1) C 1 - C 6 /347. BD*( 1) C 2 - H 3 0.99 1.03 0.029 2. BD ( 1) C 1 - C 6 /350. BD*( 1) C 6 - C 7 1.91 1.20 0.043 2. BD ( 1) C 1 - C 6 /352. BD*( 1) C 6 - C 11 1.73 1.19 0.040 2. BD ( 1) C 1 - C 6 /353. BD*( 1) C 7 - C 8 2.32 1.21 0.047 2. BD ( 1) C 1 - C 6 /360. BD*( 1) C 10 - C 11 2.54 1.20 0.049 3. BD ( 1) C 1 - H 22 /103. RY*( 4) C 6 0.63 1.50 0.028 3. BD ( 1) C 1 - H 22 /348. BD*( 1) C 2 - H 4 2.95 0.89 0.046 3. BD ( 1) C 1 - H 22 /350. BD*( 1) C 6 - C 7 2.35 1.06 0.045 3. BD ( 1) C 1 - H 22 /351. BD*( 2) C 6 - C 7 3.79 0.52 0.043 4. BD ( 1) C 1 - H 23 /103. RY*( 4) C 6 0.63 1.50 0.028 4. BD ( 1) C 1 - H 23 /349. BD*( 1) C 2 - H 5 2.95 0.89 0.046 4. BD ( 1) C 1 - H 23 /350. BD*( 1) C 6 - C 7 2.35 1.06 0.045 4. BD ( 1) C 1 - H 23 /351. BD*( 2) C 6 - C 7 3.79 0.52 0.043 5. BD ( 1) C 2 - H 3 /344. BD*( 1) C 1 - C 6 3.40 0.91 0.050 6. BD ( 1) C 2 - H 4 / 42. RY*( 2) C 1 0.53 1.37 0.024 6. BD ( 1) C 2 - H 4 /345. BD*( 1) C 1 - H 22 2.61 0.89 0.043 7. BD ( 1) C 2 - H 5 / 42. RY*( 2) C 1 0.53 1.37 0.024 7. BD ( 1) C 2 - H 5 /346. BD*( 1) C 1 - H 23 2.61 0.89 0.043 8. BD ( 1) C 6 - C 7 / 41. RY*( 1) C 1 1.03 1.59 0.036 8. BD ( 1) C 6 - C 7 /102. RY*( 3) C 6 0.54 2.88 0.035 8. BD ( 1) C 6 - C 7 /144. RY*( 1) C 8 0.91 1.99 0.038 8. BD ( 1) C 6 - C 7 /145. RY*( 2) C 8 2.19 1.77 0.056 8. BD ( 1) C 6 - C 7 /210. RY*( 1) C 11 1.20 1.98 0.044 8. BD ( 1) C 6 - C 7 /211. RY*( 2) C 11 0.51 1.83 0.028 8. BD ( 1) C 6 - C 7 /344. BD*( 1) C 1 - C 6 1.79 1.11 0.040 8. BD ( 1) C 6 - C 7 /352. BD*( 1) C 6 - C 11 3.21 1.26 0.057 8. BD ( 1) C 6 - C 7 /353. BD*( 1) C 7 - C 8 3.29 1.28 0.058 8. BD ( 1) C 6 - C 7 /354. BD*( 1) C 7 - H 21 1.18 1.14 0.033 8. BD ( 1) C 6 - C 7 /357. BD*( 1) C 8 - H 20 2.19 1.14 0.045 8. BD ( 1) C 6 - C 7 /363. BD*( 1) C 11 - H 12 2.62 1.12 0.049 9. BD ( 2) C 6 - C 7 /149. RY*( 6) C 8 0.55 2.95 0.040 9. BD ( 2) C 6 - C 7 /212. RY*( 3) C 11 1.37 0.72 0.031 9. BD ( 2) C 6 - C 7 /345. BD*( 1) C 1 - H 22 2.38 0.64 0.038 9. BD ( 2) C 6 - C 7 /346. BD*( 1) C 1 - H 23 2.38 0.64 0.038 9. BD ( 2) C 6 - C 7 /356. BD*( 2) C 8 - C 9 23.91 0.28 0.074 9. BD ( 2) C 6 - C 7 /361. BD*( 2) C 10 - C 11 17.94 0.28 0.064 10. BD ( 1) C 6 - C 11 / 41. RY*( 1) C 1 1.22 1.59 0.040 10. BD ( 1) C 6 - C 11 /122. RY*( 1) C 7 1.10 2.01 0.042 10. BD ( 1) C 6 - C 11 /123. RY*( 2) C 7 0.64 2.12 0.033 10. BD ( 1) C 6 - C 11 /188. RY*( 1) C 10 1.33 2.00 0.046 10. BD ( 1) C 6 - C 11 /189. RY*( 2) C 10 1.64 2.15 0.053 10. BD ( 1) C 6 - C 11 /343. BD*( 1) C 1 - C 2 1.47 1.08 0.036 10. BD ( 1) C 6 - C 11 /344. BD*( 1) C 1 - C 6 1.62 1.11 0.038 10. BD ( 1) C 6 - C 11 /350. BD*( 1) C 6 - C 7 3.17 1.27 0.057 10. BD ( 1) C 6 - C 11 /354. BD*( 1) C 7 - H 21 2.81 1.13 0.050 10. BD ( 1) C 6 - C 11 /360. BD*( 1) C 10 - C 11 3.22 1.27 0.057 10. BD ( 1) C 6 - C 11 /362. BD*( 1) C 10 - H 13 2.29 1.13 0.045 10. BD ( 1) C 6 - C 11 /363. BD*( 1) C 11 - H 12 1.07 1.12 0.031 11. BD ( 1) C 7 - C 8 /100. RY*( 1) C 6 1.41 2.01 0.048 11. BD ( 1) C 7 - C 8 /101. RY*( 2) C 6 0.77 1.83 0.034 11. BD ( 1) C 7 - C 8 /166. RY*( 1) C 9 1.74 2.11 0.054 11. BD ( 1) C 7 - C 8 /344. BD*( 1) C 1 - C 6 3.64 1.12 0.057 11. BD ( 1) C 7 - C 8 /350. BD*( 1) C 6 - C 7 3.68 1.27 0.061 11. BD ( 1) C 7 - C 8 /354. BD*( 1) C 7 - H 21 1.09 1.14 0.031 11. BD ( 1) C 7 - C 8 /355. BD*( 1) C 8 - C 9 3.18 1.27 0.057 11. BD ( 1) C 7 - C 8 /357. BD*( 1) C 8 - H 20 1.09 1.15 0.032 11. BD ( 1) C 7 - C 8 /359. BD*( 1) C 9 - C 14 2.97 1.14 0.053 12. BD ( 1) C 7 - H 21 /100. RY*( 1) C 6 1.66 1.82 0.049 12. BD ( 1) C 7 - H 21 /102. RY*( 3) C 6 0.52 2.70 0.034 12. BD ( 1) C 7 - H 21 /144. RY*( 1) C 8 1.45 1.81 0.046 12. BD ( 1) C 7 - H 21 /148. RY*( 5) C 8 0.68 3.04 0.041 12. BD ( 1) C 7 - H 21 /350. BD*( 1) C 6 - C 7 0.91 1.09 0.028 12. BD ( 1) C 7 - H 21 /352. BD*( 1) C 6 - C 11 4.40 1.08 0.062 12. BD ( 1) C 7 - H 21 /353. BD*( 1) C 7 - C 8 0.69 1.10 0.025 12. BD ( 1) C 7 - H 21 /355. BD*( 1) C 8 - C 9 3.84 1.08 0.058 13. BD ( 1) C 8 - C 9 /122. RY*( 1) C 7 1.24 2.01 0.045 13. BD ( 1) C 8 - C 9 /123. RY*( 2) C 7 1.62 2.12 0.053 13. BD ( 1) C 8 - C 9 /188. RY*( 1) C 10 0.75 2.00 0.035 13. BD ( 1) C 8 - C 9 /191. RY*( 4) C 10 0.53 2.62 0.033 13. BD ( 1) C 8 - C 9 /242. RY*( 1) C 14 1.74 1.71 0.049 13. BD ( 1) C 8 - C 9 /353. BD*( 1) C 7 - C 8 2.79 1.27 0.053 13. BD ( 1) C 8 - C 9 /354. BD*( 1) C 7 - H 21 2.40 1.13 0.047 13. BD ( 1) C 8 - C 9 /357. BD*( 1) C 8 - H 20 1.04 1.14 0.031 13. BD ( 1) C 8 - C 9 /358. BD*( 1) C 9 - C 10 3.81 1.25 0.062 13. BD ( 1) C 8 - C 9 /359. BD*( 1) C 9 - C 14 1.91 1.13 0.042 13. BD ( 1) C 8 - C 9 /362. BD*( 1) C 10 - H 13 2.77 1.12 0.050 13. BD ( 1) C 8 - C 9 /364. BD*( 1) C 14 - C 15 1.96 1.07 0.041 14. BD ( 2) C 8 - C 9 /124. RY*( 3) C 7 0.70 0.75 0.023 14. BD ( 2) C 8 - C 9 /190. RY*( 3) C 10 1.40 0.71 0.031 14. BD ( 2) C 8 - C 9 /351. BD*( 2) C 6 - C 7 17.63 0.28 0.064 14. BD ( 2) C 8 - C 9 /361. BD*( 2) C 10 - C 11 21.98 0.28 0.071 14. BD ( 2) C 8 - C 9 /366. BD*( 2) C 14 - O 19 19.01 0.27 0.068 15. BD ( 1) C 8 - H 20 /122. RY*( 1) C 7 1.38 1.83 0.045 15. BD ( 1) C 8 - H 20 /126. RY*( 5) C 7 0.67 2.55 0.037 15. BD ( 1) C 8 - H 20 /166. RY*( 1) C 9 1.20 1.91 0.043 15. BD ( 1) C 8 - H 20 /168. RY*( 3) C 9 0.71 1.92 0.033 15. BD ( 1) C 8 - H 20 /350. BD*( 1) C 6 - C 7 3.99 1.08 0.059 15. BD ( 1) C 8 - H 20 /353. BD*( 1) C 7 - C 8 0.67 1.09 0.024 15. BD ( 1) C 8 - H 20 /354. BD*( 1) C 7 - H 21 0.58 0.95 0.021 15. BD ( 1) C 8 - H 20 /355. BD*( 1) C 8 - C 9 0.77 1.08 0.026 15. BD ( 1) C 8 - H 20 /358. BD*( 1) C 9 - C 10 4.54 1.07 0.062 16. BD ( 1) C 9 - C 10 /144. RY*( 1) C 8 1.13 1.99 0.043 16. BD ( 1) C 9 - C 10 /210. RY*( 1) C 11 1.15 1.98 0.043 16. BD ( 1) C 9 - C 10 /211. RY*( 2) C 11 1.98 1.83 0.054 16. BD ( 1) C 9 - C 10 /244. RY*( 3) C 14 0.56 2.77 0.035 16. BD ( 1) C 9 - C 10 /355. BD*( 1) C 8 - C 9 3.87 1.27 0.063 16. BD ( 1) C 9 - C 10 /357. BD*( 1) C 8 - H 20 2.33 1.14 0.046 16. BD ( 1) C 9 - C 10 /359. BD*( 1) C 9 - C 14 1.64 1.14 0.039 16. BD ( 1) C 9 - C 10 /360. BD*( 1) C 10 - C 11 3.04 1.28 0.056 16. BD ( 1) C 9 - C 10 /362. BD*( 1) C 10 - H 13 1.09 1.13 0.031 16. BD ( 1) C 9 - C 10 /363. BD*( 1) C 11 - H 12 2.43 1.12 0.047 16. BD ( 1) C 9 - C 10 /365. BD*( 1) C 14 - O 19 1.63 1.31 0.041 17. BD ( 1) C 9 - C 14 /144. RY*( 1) C 8 1.44 1.95 0.047 17. BD ( 1) C 9 - C 14 /188. RY*( 1) C 10 1.11 1.95 0.042 17. BD ( 1) C 9 - C 14 /264. RY*( 1) C 15 1.04 1.51 0.036 17. BD ( 1) C 9 - C 14 /301. RY*( 1) O 19 1.33 1.55 0.041 17. BD ( 1) C 9 - C 14 /353. BD*( 1) C 7 - C 8 2.40 1.23 0.049 17. BD ( 1) C 9 - C 14 /355. BD*( 1) C 8 - C 9 2.05 1.22 0.045 17. BD ( 1) C 9 - C 14 /358. BD*( 1) C 9 - C 10 2.24 1.21 0.047 17. BD ( 1) C 9 - C 14 /360. BD*( 1) C 10 - C 11 2.09 1.23 0.045 17. BD ( 1) C 9 - C 14 /365. BD*( 1) C 14 - O 19 0.86 1.26 0.030 17. BD ( 1) C 9 - C 14 /367. BD*( 1) C 15 - H 16 0.73 1.06 0.025 18. BD ( 1) C 10 - C 11 /100. RY*( 1) C 6 0.81 2.01 0.036 18. BD ( 1) C 10 - C 11 /101. RY*( 2) C 6 1.68 1.84 0.050 18. BD ( 1) C 10 - C 11 /166. RY*( 1) C 9 0.68 2.11 0.034 18. BD ( 1) C 10 - C 11 /167. RY*( 2) C 9 1.64 2.01 0.052 18. BD ( 1) C 10 - C 11 /344. BD*( 1) C 1 - C 6 3.31 1.12 0.054 18. BD ( 1) C 10 - C 11 /352. BD*( 1) C 6 - C 11 3.57 1.27 0.060 18. BD ( 1) C 10 - C 11 /358. BD*( 1) C 9 - C 10 3.35 1.27 0.058 18. BD ( 1) C 10 - C 11 /359. BD*( 1) C 9 - C 14 3.32 1.14 0.056 18. BD ( 1) C 10 - C 11 /362. BD*( 1) C 10 - H 13 1.08 1.14 0.031 18. BD ( 1) C 10 - C 11 /363. BD*( 1) C 11 - H 12 1.07 1.13 0.031 19. BD ( 2) C 10 - C 11 /169. RY*( 4) C 9 0.71 0.96 0.025 19. BD ( 2) C 10 - C 11 /351. BD*( 2) C 6 - C 7 21.51 0.29 0.071 19. BD ( 2) C 10 - C 11 /356. BD*( 2) C 8 - C 9 17.69 0.29 0.065 20. BD ( 1) C 10 - H 13 /166. RY*( 1) C 9 1.76 1.93 0.052 20. BD ( 1) C 10 - H 13 /171. RY*( 6) C 9 0.54 3.18 0.037 20. BD ( 1) C 10 - H 13 /210. RY*( 1) C 11 1.36 1.81 0.044 20. BD ( 1) C 10 - H 13 /214. RY*( 5) C 11 0.62 2.21 0.033 20. BD ( 1) C 10 - H 13 /352. BD*( 1) C 6 - C 11 3.92 1.09 0.058 20. BD ( 1) C 10 - H 13 /355. BD*( 1) C 8 - C 9 4.09 1.09 0.060 20. BD ( 1) C 10 - H 13 /358. BD*( 1) C 9 - C 10 0.67 1.09 0.024 20. BD ( 1) C 10 - H 13 /360. BD*( 1) C 10 - C 11 0.70 1.10 0.025 20. BD ( 1) C 10 - H 13 /363. BD*( 1) C 11 - H 12 0.53 0.95 0.020 21. BD ( 1) C 11 - H 12 /100. RY*( 1) C 6 1.83 1.82 0.052 21. BD ( 1) C 11 - H 12 /188. RY*( 1) C 10 1.32 1.82 0.044 21. BD ( 1) C 11 - H 12 /192. RY*( 5) C 10 0.61 2.31 0.034 21. BD ( 1) C 11 - H 12 /350. BD*( 1) C 6 - C 7 4.48 1.09 0.062 21. BD ( 1) C 11 - H 12 /352. BD*( 1) C 6 - C 11 0.79 1.08 0.026 21. BD ( 1) C 11 - H 12 /358. BD*( 1) C 9 - C 10 3.93 1.08 0.058 21. BD ( 1) C 11 - H 12 /360. BD*( 1) C 10 - C 11 0.68 1.10 0.024 21. BD ( 1) C 11 - H 12 /362. BD*( 1) C 10 - H 13 0.51 0.95 0.020 22. BD ( 1) C 14 - C 15 /167. RY*( 2) C 9 1.69 1.94 0.051 22. BD ( 1) C 14 - C 15 /301. RY*( 1) O 19 1.01 1.54 0.035 22. BD ( 1) C 14 - C 15 /355. BD*( 1) C 8 - C 9 2.40 1.20 0.048 22. BD ( 1) C 14 - C 15 /365. BD*( 1) C 14 - O 19 0.65 1.25 0.026 23. BD ( 1) C 14 - O 19 /167. RY*( 2) C 9 0.97 2.38 0.043 23. BD ( 1) C 14 - O 19 /242. RY*( 1) C 14 1.71 2.09 0.054 23. BD ( 1) C 14 - O 19 /358. BD*( 1) C 9 - C 10 1.37 1.63 0.042 23. BD ( 1) C 14 - O 19 /359. BD*( 1) C 9 - C 14 1.15 1.51 0.038 23. BD ( 1) C 14 - O 19 /364. BD*( 1) C 14 - C 15 0.73 1.45 0.029 24. BD ( 2) C 14 - O 19 /356. BD*( 2) C 8 - C 9 3.67 0.40 0.038 24. BD ( 2) C 14 - O 19 /368. BD*( 1) C 15 - H 17 1.62 0.76 0.031 24. BD ( 2) C 14 - O 19 /369. BD*( 1) C 15 - H 18 1.62 0.76 0.031 25. BD ( 1) C 15 - H 16 /359. BD*( 1) C 9 - C 14 3.79 0.95 0.054 25. BD ( 1) C 15 - H 16 /365. BD*( 1) C 14 - O 19 0.91 1.12 0.029 26. BD ( 1) C 15 - H 17 /365. BD*( 1) C 14 - O 19 1.85 1.13 0.041 26. BD ( 1) C 15 - H 17 /366. BD*( 2) C 14 - O 19 4.76 0.53 0.046 27. BD ( 1) C 15 - H 18 /365. BD*( 1) C 14 - O 19 1.85 1.13 0.041 27. BD ( 1) C 15 - H 18 /366. BD*( 2) C 14 - O 19 4.76 0.53 0.046 28. CR ( 1) C 1 /100. RY*( 1) C 6 1.07 11.35 0.099 28. CR ( 1) C 1 /350. BD*( 1) C 6 - C 7 0.71 10.61 0.078 29. CR ( 1) C 2 / 41. RY*( 1) C 1 0.66 10.92 0.076 29. CR ( 1) C 2 / 43. RY*( 3) C 1 0.52 11.40 0.068 30. CR ( 1) C 6 / 46. RY*( 6) C 1 0.65 11.46 0.077 30. CR ( 1) C 6 /123. RY*( 2) C 7 1.27 11.47 0.108 30. CR ( 1) C 6 /211. RY*( 2) C 11 1.34 11.18 0.109 30. CR ( 1) C 6 /353. BD*( 1) C 7 - C 8 0.71 10.63 0.078 30. CR ( 1) C 6 /360. BD*( 1) C 10 - C 11 0.72 10.62 0.078 31. CR ( 1) C 7 /101. RY*( 2) C 6 1.99 11.16 0.133 31. CR ( 1) C 7 /145. RY*( 2) C 8 1.34 11.10 0.109 31. CR ( 1) C 7 /344. BD*( 1) C 1 - C 6 0.86 10.44 0.085 31. CR ( 1) C 7 /352. BD*( 1) C 6 - C 11 0.76 10.59 0.081 31. CR ( 1) C 7 /355. BD*( 1) C 8 - C 9 0.77 10.60 0.081 32. CR ( 1) C 8 /123. RY*( 2) C 7 1.39 11.45 0.113 32. CR ( 1) C 8 /167. RY*( 2) C 9 1.71 11.33 0.124 32. CR ( 1) C 8 /350. BD*( 1) C 6 - C 7 0.83 10.60 0.084 32. CR ( 1) C 8 /358. BD*( 1) C 9 - C 10 0.86 10.59 0.085 32. CR ( 1) C 8 /359. BD*( 1) C 9 - C 14 0.68 10.47 0.077 33. CR ( 1) C 9 /145. RY*( 2) C 8 1.40 11.11 0.112 33. CR ( 1) C 9 /189. RY*( 2) C 10 0.92 11.50 0.092 33. CR ( 1) C 9 /243. RY*( 2) C 14 1.11 11.82 0.102 33. CR ( 1) C 9 /353. BD*( 1) C 7 - C 8 0.69 10.62 0.077 33. CR ( 1) C 9 /360. BD*( 1) C 10 - C 11 0.66 10.62 0.075 34. CR ( 1) C 10 /166. RY*( 1) C 9 0.99 11.44 0.095 34. CR ( 1) C 10 /167. RY*( 2) C 9 1.30 11.34 0.108 34. CR ( 1) C 10 /211. RY*( 2) C 11 1.43 11.17 0.113 34. CR ( 1) C 10 /352. BD*( 1) C 6 - C 11 0.81 10.60 0.083 34. CR ( 1) C 10 /355. BD*( 1) C 8 - C 9 0.76 10.60 0.080 34. CR ( 1) C 10 /359. BD*( 1) C 9 - C 14 0.77 10.47 0.081 35. CR ( 1) C 11 /100. RY*( 1) C 6 0.91 11.34 0.091 35. CR ( 1) C 11 /101. RY*( 2) C 6 1.31 11.16 0.108 35. CR ( 1) C 11 /189. RY*( 2) C 10 1.70 11.49 0.125 35. CR ( 1) C 11 /344. BD*( 1) C 1 - C 6 0.77 10.44 0.080 35. CR ( 1) C 11 /350. BD*( 1) C 6 - C 7 0.79 10.60 0.082 35. CR ( 1) C 11 /358. BD*( 1) C 9 - C 10 0.81 10.59 0.083 36. CR ( 1) C 14 /166. RY*( 1) C 9 0.91 11.54 0.092 36. CR ( 1) C 14 /265. RY*( 2) C 15 0.53 11.01 0.068 36. CR ( 1) C 14 /355. BD*( 1) C 8 - C 9 0.51 10.70 0.066 36. CR ( 1) C 14 /358. BD*( 1) C 9 - C 10 0.71 10.70 0.078 37. CR ( 1) C 15 /243. RY*( 2) C 14 0.81 11.81 0.087 37. CR ( 1) C 15 /244. RY*( 3) C 14 0.60 12.10 0.076 37. CR ( 1) C 15 /286. RY*( 1) H 16 0.57 11.01 0.071 38. CR ( 1) O 19 /242. RY*( 1) C 14 6.39 19.86 0.319 38. CR ( 1) O 19 /359. BD*( 1) C 9 - C 14 0.56 19.28 0.094 38. CR ( 1) O 19 /364. BD*( 1) C 14 - C 15 0.55 19.22 0.093 39. LP ( 1) O 19 /242. RY*( 1) C 14 15.61 1.70 0.146 39. LP ( 1) O 19 /260. RY*( 19) C 14 0.92 2.54 0.043 39. LP ( 1) O 19 /359. BD*( 1) C 9 - C 14 1.84 1.12 0.041 39. LP ( 1) O 19 /364. BD*( 1) C 14 - C 15 1.53 1.06 0.036 40. LP ( 2) O 19 /243. RY*( 2) C 14 0.92 2.04 0.040 40. LP ( 2) O 19 /244. RY*( 3) C 14 1.46 2.33 0.053 40. LP ( 2) O 19 /359. BD*( 1) C 9 - C 14 19.52 0.70 0.105 40. LP ( 2) O 19 /364. BD*( 1) C 14 - C 15 20.62 0.64 0.104 351. BD*( 2) C 6 - C 7 /124. RY*( 3) C 7 2.68 0.47 0.077 351. BD*( 2) C 6 - C 7 /212. RY*( 3) C 11 0.53 0.44 0.033 351. BD*( 2) C 6 - C 7 /345. BD*( 1) C 1 - H 22 1.19 0.35 0.043 351. BD*( 2) C 6 - C 7 /346. BD*( 1) C 1 - H 23 1.19 0.35 0.043 356. BD*( 2) C 8 - C 9 /147. RY*( 4) C 8 2.30 0.70 0.084 356. BD*( 2) C 8 - C 9 /169. RY*( 4) C 9 1.00 0.67 0.054 361. BD*( 2) C 10 - C 11 /190. RY*( 3) C 10 1.93 0.44 0.066 361. BD*( 2) C 10 - C 11 /212. RY*( 3) C 11 1.62 0.45 0.061 366. BD*( 2) C 14 - O 19 /251. RY*( 10) C 14 0.61 1.54 0.104 366. BD*( 2) C 14 - O 19 /302. RY*( 2) O 19 0.64 0.76 0.075 366. BD*( 2) C 14 - O 19 /356. BD*( 2) C 8 - C 9 126.82 0.01 0.073 366. BD*( 2) C 14 - O 19 /368. BD*( 1) C 15 - H 17 0.60 0.37 0.049 366. BD*( 2) C 14 - O 19 /369. BD*( 1) C 15 - H 18 0.60 0.37 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H12O) 1. BD ( 1) C 1 - C 2 1.99054 -0.61764 352(v),101(v),344(g) 2. BD ( 1) C 1 - C 6 1.97865 -0.62941 360(v),353(v),350(g),352(g) 210(v),122(v),347(v),63(v) 343(g) 3. BD ( 1) C 1 - H 22 1.96664 -0.49461 351(v),348(v),350(v),103(v) 4. BD ( 1) C 1 - H 23 1.96664 -0.49461 351(v),349(v),350(v),103(v) 5. BD ( 1) C 2 - H 3 1.98788 -0.50352 344(v) 6. BD ( 1) C 2 - H 4 1.98881 -0.50546 345(v),42(v) 7. BD ( 1) C 2 - H 5 1.98881 -0.50546 346(v),42(v) 8. BD ( 1) C 6 - C 7 1.97316 -0.70085 353(g),352(g),363(v),145(v) 357(v),344(g),210(v),354(g) 41(v),144(v),102(g),211(v) 9. BD ( 2) C 6 - C 7 1.62881 -0.25515 356(v),361(v),345(v),346(v) 212(v),149(v) 10. BD ( 1) C 6 - C 11 1.97328 -0.69844 360(g),350(g),354(v),362(v) 189(v),344(g),343(v),188(v) 41(v),122(v),363(g),123(v) 11. BD ( 1) C 7 - C 8 1.97782 -0.70383 350(g),344(v),355(g),359(v) 166(v),100(v),357(g),354(g) 101(v) 12. BD ( 1) C 7 - H 21 1.97792 -0.51871 352(v),355(v),100(v),144(v) 350(g),353(g),148(v),102(v) 13. BD ( 1) C 8 - C 9 1.97229 -0.69426 358(g),353(g),362(v),354(v) 364(v),359(g),242(v),123(v) 122(v),357(g),188(v),191(v) 14. BD ( 2) C 8 - C 9 1.62258 -0.25233 361(v),366(v),351(v),190(v) 124(v) 15. BD ( 1) C 8 - H 20 1.97754 -0.51135 358(v),350(v),122(v),166(v) 355(g),168(v),126(v),353(g) 354(v) 16. BD ( 1) C 9 - C 10 1.97421 -0.70024 355(g),360(g),363(v),357(v) 211(v),359(g),365(v),210(v) 144(v),362(g),244(v) 17. BD ( 1) C 9 - C 14 1.97768 -0.65389 353(v),358(g),360(v),355(g) 144(v),301(v),188(v),264(v) 365(g),367(v) 18. BD ( 1) C 10 - C 11 1.97743 -0.70947 352(g),359(v),358(g),344(v) 101(v),167(v),362(g),363(g) 100(v),166(v) 19. BD ( 2) C 10 - C 11 1.68001 -0.26183 351(v),356(v),169(v) 20. BD ( 1) C 10 - H 13 1.97814 -0.52754 355(v),352(v),166(v),210(v) 360(g),358(g),214(v),171(v) 363(v) 21. BD ( 1) C 11 - H 12 1.97833 -0.52042 350(v),358(v),100(v),188(v) 352(g),360(g),192(v),362(v) 22. BD ( 1) C 14 - C 15 1.98939 -0.63972 355(v),167(v),301(v),365(g) 23. BD ( 1) C 14 - O 19 1.99492 -1.07453 242(g),358(v),359(g),167(v) 364(g) 24. BD ( 2) C 14 - O 19 1.97305 -0.37504 356(v),368(v),369(v) 25. BD ( 1) C 15 - H 16 1.98901 -0.50998 359(v),365(v) 26. BD ( 1) C 15 - H 17 1.97308 -0.51572 366(v),365(v) 27. BD ( 1) C 15 - H 18 1.97308 -0.51572 366(v),365(v) 28. CR ( 1) C 1 1.99923 -10.04309 100(v),350(v) 29. CR ( 1) C 2 1.99937 -10.02948 41(v),43(v) 30. CR ( 1) C 6 1.99903 -10.04886 211(v),123(v),360(v),353(v) 46(v) 31. CR ( 1) C 7 1.99904 -10.03025 101(v),145(v),344(v),355(v) 352(v) 32. CR ( 1) C 8 1.99907 -10.03174 167(v),123(v),358(v),350(v) 359(v) 33. CR ( 1) C 9 1.99891 -10.03980 145(v),243(v),189(v),353(v) 360(v) 34. CR ( 1) C 10 1.99908 -10.03912 211(v),167(v),166(v),352(v) 359(v),355(v) 35. CR ( 1) C 11 1.99905 -10.03225 189(v),101(v),100(v),358(v) 350(v),344(v) 36. CR ( 1) C 14 1.99928 -10.13518 166(v),358(v),265(v),355(v) 37. CR ( 1) C 15 1.99928 -10.03395 243(v),244(v),286(v) 38. CR ( 1) O 19 1.99976 -18.84292 242(v),359(v),364(v) 39. LP ( 1) O 19 1.97895 -0.68581 242(v),359(v),364(v),260(v) 40. LP ( 2) O 19 1.89358 -0.26388 364(v),359(v),244(v),243(v) 41. RY*( 1) C 1 0.00364 0.88678 42. RY*( 2) C 1 0.00191 0.86436 43. RY*( 3) C 1 0.00094 1.36899 44. RY*( 4) C 1 0.00055 1.30710 45. RY*( 5) C 1 0.00040 1.27658 46. RY*( 6) C 1 0.00028 1.40798 47. RY*( 7) C 1 0.00029 2.07662 48. RY*( 8) C 1 0.00016 2.33583 49. RY*( 9) C 1 0.00006 1.53621 50. RY*( 10) C 1 0.00006 1.66583 51. RY*( 11) C 1 0.00005 1.46989 52. RY*( 12) C 1 0.00000 3.23855 53. RY*( 13) C 1 0.00000 3.02262 54. RY*( 14) C 1 0.00000 22.66723 55. RY*( 15) C 1 0.00000 2.65355 56. RY*( 16) C 1 0.00000 3.31035 57. RY*( 17) C 1 0.00001 2.35295 58. RY*( 18) C 1 0.00000 1.99052 59. RY*( 19) C 1 0.00001 1.38218 60. RY*( 20) C 1 0.00000 0.34300 61. RY*( 21) C 1 0.00001 1.42602 62. RY*( 22) C 1 0.00000 3.47261 63. RY*( 1) C 2 0.00218 0.83401 64. RY*( 2) C 2 0.00083 0.96439 65. RY*( 3) C 2 0.00041 1.68346 66. RY*( 4) C 2 0.00027 0.98978 67. RY*( 5) C 2 0.00019 0.83628 68. RY*( 6) C 2 0.00010 1.36728 69. RY*( 7) C 2 0.00007 1.45162 70. RY*( 8) C 2 0.00002 0.51898 71. RY*( 9) C 2 0.00001 2.33362 72. RY*( 10) C 2 0.00001 0.83943 73. RY*( 11) C 2 0.00000 1.98794 74. RY*( 12) C 2 0.00000 3.19918 75. RY*( 13) C 2 0.00000 1.34977 76. RY*( 14) C 2 0.00000 3.13302 77. RY*( 15) C 2 0.00000 1.19665 78. RY*( 16) C 2 0.00000 2.45654 79. RY*( 17) C 2 0.00001 1.60074 80. RY*( 18) C 2 0.00000 3.29019 81. RY*( 19) C 2 0.00001 1.65889 82. RY*( 20) C 2 0.00001 2.34727 83. RY*( 21) C 2 0.00000 23.05741 84. RY*( 22) C 2 0.00000 3.29359 85. RY*( 1) H 3 0.00056 0.84384 86. RY*( 2) H 3 0.00013 2.05608 87. RY*( 3) H 3 0.00010 1.93877 88. RY*( 4) H 3 0.00006 2.13450 89. RY*( 5) H 3 0.00001 2.66775 90. RY*( 1) H 4 0.00091 0.71904 91. RY*( 2) H 4 0.00016 2.04330 92. RY*( 3) H 4 0.00012 2.04181 93. RY*( 4) H 4 0.00006 2.14532 94. RY*( 5) H 4 0.00004 2.76512 95. RY*( 1) H 5 0.00091 0.71904 96. RY*( 2) H 5 0.00016 2.04330 97. RY*( 3) H 5 0.00012 2.04181 98. RY*( 4) H 5 0.00006 2.14532 99. RY*( 5) H 5 0.00004 2.76512 100. RY*( 1) C 6 0.00665 1.30278 101. RY*( 2) C 6 0.00410 1.12736 102. RY*( 3) C 6 0.00163 2.18342 103. RY*( 4) C 6 0.00128 1.00713 104. RY*( 5) C 6 0.00087 2.09855 105. RY*( 6) C 6 0.00046 1.32327 106. RY*( 7) C 6 0.00044 3.07800 107. RY*( 8) C 6 0.00033 1.68114 108. RY*( 9) C 6 0.00018 1.63167 109. RY*( 10) C 6 0.00015 2.27903 110. RY*( 11) C 6 0.00007 3.72245 111. RY*( 12) C 6 0.00006 2.73034 112. RY*( 13) C 6 0.00007 2.59446 113. RY*( 14) C 6 0.00003 1.59736 114. RY*( 15) C 6 0.00004 3.30161 115. RY*( 16) C 6 0.00003 2.40840 116. RY*( 17) C 6 0.00001 3.27741 117. RY*( 18) C 6 0.00000 2.31436 118. RY*( 19) C 6 0.00000 17.85516 119. RY*( 20) C 6 0.00000 0.70684 120. RY*( 21) C 6 0.00000 2.64978 121. RY*( 22) C 6 0.00000 3.43615 122. RY*( 1) C 7 0.00544 1.31408 123. RY*( 2) C 7 0.00212 1.42284 124. RY*( 3) C 7 0.00099 0.50085 125. RY*( 4) C 7 0.00081 1.93382 126. RY*( 5) C 7 0.00042 2.03479 127. RY*( 6) C 7 0.00035 2.48060 128. RY*( 7) C 7 0.00023 1.31009 129. RY*( 8) C 7 0.00020 1.35335 130. RY*( 9) C 7 0.00015 2.04998 131. RY*( 10) C 7 0.00007 0.96666 132. RY*( 11) C 7 0.00008 1.94775 133. RY*( 12) C 7 0.00005 3.16762 134. RY*( 13) C 7 0.00004 3.08276 135. RY*( 14) C 7 0.00004 0.70200 136. RY*( 15) C 7 0.00002 2.77762 137. RY*( 16) C 7 0.00000 2.97841 138. RY*( 17) C 7 0.00000 2.85088 139. RY*( 18) C 7 0.00001 2.05905 140. RY*( 19) C 7 0.00000 3.10017 141. RY*( 20) C 7 0.00000 19.53836 142. RY*( 21) C 7 0.00001 1.99159 143. RY*( 22) C 7 0.00000 3.51452 144. RY*( 1) C 8 0.00708 1.29210 145. RY*( 2) C 8 0.00317 1.07369 146. RY*( 3) C 8 0.00099 1.58353 147. RY*( 4) C 8 0.00093 0.72922 148. RY*( 5) C 8 0.00050 2.52531 149. RY*( 6) C 8 0.00037 2.69106 150. RY*( 7) C 8 0.00029 1.98199 151. RY*( 8) C 8 0.00021 1.46887 152. RY*( 9) C 8 0.00016 1.98876 153. RY*( 10) C 8 0.00014 0.79044 154. RY*( 11) C 8 0.00008 2.78955 155. RY*( 12) C 8 0.00006 2.48536 156. RY*( 13) C 8 0.00004 2.39024 157. RY*( 14) C 8 0.00002 2.93047 158. RY*( 15) C 8 0.00001 1.00587 159. RY*( 16) C 8 0.00000 2.87308 160. RY*( 17) C 8 0.00000 2.83465 161. RY*( 18) C 8 0.00001 1.54704 162. RY*( 19) C 8 0.00001 19.90939 163. RY*( 20) C 8 0.00001 2.64600 164. RY*( 21) C 8 0.00001 2.09817 165. RY*( 22) C 8 0.00000 3.47346 166. RY*( 1) C 9 0.00668 1.40333 167. RY*( 2) C 9 0.00514 1.30175 168. RY*( 3) C 9 0.00118 1.41325 169. RY*( 4) C 9 0.00101 0.69826 170. RY*( 5) C 9 0.00072 2.16925 171. RY*( 6) C 9 0.00059 2.65302 172. RY*( 7) C 9 0.00044 2.73019 173. RY*( 8) C 9 0.00028 1.79855 174. RY*( 9) C 9 0.00024 1.88996 175. RY*( 10) C 9 0.00012 2.86797 176. RY*( 11) C 9 0.00010 1.79269 177. RY*( 12) C 9 0.00008 2.89521 178. RY*( 13) C 9 0.00006 1.54033 179. RY*( 14) C 9 0.00006 3.13942 180. RY*( 15) C 9 0.00004 2.60181 181. RY*( 16) C 9 0.00005 2.86679 182. RY*( 17) C 9 0.00002 2.78577 183. RY*( 18) C 9 0.00000 2.50979 184. RY*( 19) C 9 0.00000 2.67393 185. RY*( 20) C 9 0.00000 18.29654 186. RY*( 21) C 9 0.00000 0.65196 187. RY*( 22) C 9 0.00000 3.46405 188. RY*( 1) C 10 0.00585 1.30099 189. RY*( 2) C 10 0.00193 1.45583 190. RY*( 3) C 10 0.00095 0.46073 191. RY*( 4) C 10 0.00088 1.92183 192. RY*( 5) C 10 0.00049 1.78683 193. RY*( 6) C 10 0.00048 2.53765 194. RY*( 7) C 10 0.00026 1.79178 195. RY*( 8) C 10 0.00016 1.85855 196. RY*( 9) C 10 0.00015 2.22533 197. RY*( 10) C 10 0.00010 0.96204 198. RY*( 11) C 10 0.00006 2.11447 199. RY*( 12) C 10 0.00007 1.73279 200. RY*( 13) C 10 0.00006 2.78678 201. RY*( 14) C 10 0.00003 0.66004 202. RY*( 15) C 10 0.00003 3.49395 203. RY*( 16) C 10 0.00000 2.86093 204. RY*( 17) C 10 0.00000 2.80878 205. RY*( 18) C 10 0.00001 2.16723 206. RY*( 19) C 10 0.00001 2.88827 207. RY*( 20) C 10 0.00000 19.86131 208. RY*( 21) C 10 0.00001 1.83504 209. RY*( 22) C 10 0.00000 3.49508 210. RY*( 1) C 11 0.00662 1.27829 211. RY*( 2) C 11 0.00226 1.12864 212. RY*( 3) C 11 0.00106 0.46929 213. RY*( 4) C 11 0.00097 1.88491 214. RY*( 5) C 11 0.00049 1.68518 215. RY*( 6) C 11 0.00036 2.86642 216. RY*( 7) C 11 0.00026 2.05233 217. RY*( 8) C 11 0.00015 2.14826 218. RY*( 9) C 11 0.00013 0.92365 219. RY*( 10) C 11 0.00008 1.72962 220. RY*( 11) C 11 0.00006 1.69618 221. RY*( 12) C 11 0.00004 2.74282 222. RY*( 13) C 11 0.00002 3.34395 223. RY*( 14) C 11 0.00001 2.94185 224. RY*( 15) C 11 0.00001 1.35048 225. RY*( 16) C 11 0.00001 1.80779 226. RY*( 17) C 11 0.00000 2.81330 227. RY*( 18) C 11 0.00001 2.73304 228. RY*( 19) C 11 0.00000 1.25280 229. RY*( 20) C 11 0.00000 19.65124 230. RY*( 21) C 11 0.00000 2.78738 231. RY*( 22) C 11 0.00000 3.45872 232. RY*( 1) H 12 0.00082 1.29843 233. RY*( 2) H 12 0.00020 1.93332 234. RY*( 3) H 12 0.00015 2.12003 235. RY*( 4) H 12 0.00005 2.59909 236. RY*( 5) H 12 0.00004 2.58054 237. RY*( 1) H 13 0.00063 1.25057 238. RY*( 2) H 13 0.00021 1.92001 239. RY*( 3) H 13 0.00017 2.01376 240. RY*( 4) H 13 0.00006 2.64384 241. RY*( 5) H 13 0.00004 2.62562 242. RY*( 1) C 14 0.01597 1.01796 243. RY*( 2) C 14 0.00400 1.77837 244. RY*( 3) C 14 0.00195 2.07004 245. RY*( 4) C 14 0.00142 1.72981 246. RY*( 5) C 14 0.00071 1.69919 247. RY*( 6) C 14 0.00066 1.69493 248. RY*( 7) C 14 0.00034 2.40283 249. RY*( 8) C 14 0.00029 1.33857 250. RY*( 9) C 14 0.00012 4.30179 251. RY*( 10) C 14 0.00004 1.55369 252. RY*( 11) C 14 0.00005 2.99510 253. RY*( 12) C 14 0.00005 4.82040 254. RY*( 13) C 14 0.00001 2.82700 255. RY*( 14) C 14 0.00001 3.21925 256. RY*( 15) C 14 0.00000 12.32674 257. RY*( 16) C 14 0.00000 2.93506 258. RY*( 17) C 14 0.00001 6.16724 259. RY*( 18) C 14 0.00000 3.05538 260. RY*( 19) C 14 0.00001 1.85450 261. RY*( 20) C 14 0.00000 3.11142 262. RY*( 21) C 14 0.00000 0.39165 263. RY*( 22) C 14 0.00000 2.74592 264. RY*( 1) C 15 0.00233 0.85841 265. RY*( 2) C 15 0.00110 0.87919 266. RY*( 3) C 15 0.00056 0.98466 267. RY*( 4) C 15 0.00033 0.92976 268. RY*( 5) C 15 0.00021 0.86425 269. RY*( 6) C 15 0.00017 1.48380 270. RY*( 7) C 15 0.00015 2.21080 271. RY*( 8) C 15 0.00006 2.13124 272. RY*( 9) C 15 0.00003 0.73749 273. RY*( 10) C 15 0.00001 0.88522 274. RY*( 11) C 15 0.00001 1.14937 275. RY*( 12) C 15 0.00000 3.00210 276. RY*( 13) C 15 0.00001 0.62494 277. RY*( 14) C 15 0.00000 3.36967 278. RY*( 15) C 15 0.00001 2.33205 279. RY*( 16) C 15 0.00000 2.73233 280. RY*( 17) C 15 0.00000 22.79975 281. RY*( 18) C 15 0.00000 3.24391 282. RY*( 19) C 15 0.00000 0.54045 283. RY*( 20) C 15 0.00000 3.49590 284. RY*( 21) C 15 0.00000 1.80893 285. RY*( 22) C 15 0.00000 3.28068 286. RY*( 1) H 16 0.00144 0.98035 287. RY*( 2) H 16 0.00012 2.11945 288. RY*( 3) H 16 0.00011 1.89757 289. RY*( 4) H 16 0.00009 2.21401 290. RY*( 5) H 16 0.00003 2.33957 291. RY*( 1) H 17 0.00090 0.74984 292. RY*( 2) H 17 0.00013 1.99814 293. RY*( 3) H 17 0.00013 2.01502 294. RY*( 4) H 17 0.00007 2.20344 295. RY*( 5) H 17 0.00003 2.60111 296. RY*( 1) H 18 0.00090 0.74984 297. RY*( 2) H 18 0.00013 1.99814 298. RY*( 3) H 18 0.00013 2.01502 299. RY*( 4) H 18 0.00007 2.20344 300. RY*( 5) H 18 0.00003 2.60111 301. RY*( 1) O 19 0.00470 0.89563 302. RY*( 2) O 19 0.00082 0.77640 303. RY*( 3) O 19 0.00059 1.34911 304. RY*( 4) O 19 0.00022 1.31045 305. RY*( 5) O 19 0.00013 2.12989 306. RY*( 6) O 19 0.00010 1.46893 307. RY*( 7) O 19 0.00008 2.19216 308. RY*( 8) O 19 0.00004 1.54090 309. RY*( 9) O 19 0.00004 2.44649 310. RY*( 10) O 19 0.00001 2.12294 311. RY*( 11) O 19 0.00000 1.11016 312. RY*( 12) O 19 0.00000 4.99278 313. RY*( 13) O 19 0.00000 49.50527 314. RY*( 14) O 19 0.00000 6.37606 315. RY*( 15) O 19 0.00000 1.56812 316. RY*( 16) O 19 0.00000 6.67015 317. RY*( 17) O 19 0.00000 4.92944 318. RY*( 18) O 19 0.00000 6.67408 319. RY*( 19) O 19 0.00001 1.38604 320. RY*( 20) O 19 0.00000 6.77478 321. RY*( 21) O 19 0.00000 4.04528 322. RY*( 22) O 19 0.00000 6.67599 323. RY*( 1) H 20 0.00107 1.36531 324. RY*( 2) H 20 0.00019 2.07117 325. RY*( 3) H 20 0.00018 1.93798 326. RY*( 4) H 20 0.00006 2.61391 327. RY*( 5) H 20 0.00004 2.54043 328. RY*( 1) H 21 0.00076 1.31168 329. RY*( 2) H 21 0.00021 1.94374 330. RY*( 3) H 21 0.00016 2.02165 331. RY*( 4) H 21 0.00005 2.61880 332. RY*( 5) H 21 0.00005 2.65516 333. RY*( 1) H 22 0.00123 0.79508 334. RY*( 2) H 22 0.00018 2.07104 335. RY*( 3) H 22 0.00014 2.17799 336. RY*( 4) H 22 0.00004 2.55321 337. RY*( 5) H 22 0.00005 2.49369 338. RY*( 1) H 23 0.00123 0.79508 339. RY*( 2) H 23 0.00018 2.07104 340. RY*( 3) H 23 0.00014 2.17799 341. RY*( 4) H 23 0.00004 2.55321 342. RY*( 5) H 23 0.00005 2.49369 343. BD*( 1) C 1 - C 2 0.00545 0.37828 344. BD*( 1) C 1 - C 6 0.02409 0.41126 345. BD*( 1) C 1 - H 22 0.01617 0.38112 346. BD*( 1) C 1 - H 23 0.01617 0.38112 347. BD*( 1) C 2 - H 3 0.00520 0.39818 348. BD*( 1) C 2 - H 4 0.00881 0.39282 349. BD*( 1) C 2 - H 5 0.00881 0.39282 350. BD*( 1) C 6 - C 7 0.02530 0.56702 351. BD*( 2) C 6 - C 7 0.33545 0.02991 356(v),361(v),124(g),345(v) 346(v),212(v) 352. BD*( 1) C 6 - C 11 0.02269 0.56068 353. BD*( 1) C 7 - C 8 0.01432 0.57903 354. BD*( 1) C 7 - H 21 0.01555 0.43421 355. BD*( 1) C 8 - C 9 0.02266 0.56519 356. BD*( 2) C 8 - C 9 0.36109 0.02909 351(v),361(v),366(v),147(g) 169(g) 357. BD*( 1) C 8 - H 20 0.01524 0.44206 358. BD*( 1) C 9 - C 10 0.02337 0.56001 359. BD*( 1) C 9 - C 14 0.06795 0.43549 360. BD*( 1) C 10 - C 11 0.01468 0.57549 361. BD*( 2) C 10 - C 11 0.30629 0.02351 356(v),351(v),190(g),212(g) 362. BD*( 1) C 10 - H 13 0.01417 0.42680 363. BD*( 1) C 11 - H 12 0.01516 0.42041 364. BD*( 1) C 14 - C 15 0.05403 0.37888 365. BD*( 1) C 14 - O 19 0.01130 0.60939 366. BD*( 2) C 14 - O 19 0.13836 0.01580 356(v),302(g),251(g),368(v) 369(v) 367. BD*( 1) C 15 - H 16 0.00408 0.40429 368. BD*( 1) C 15 - H 17 0.00589 0.38109 369. BD*( 1) C 15 - H 18 0.00589 0.38109 ------------------------------- Total Lewis 78.29335 ( 97.8667%) Valence non-Lewis 1.55818 ( 1.9477%) Rydberg non-Lewis 0.14847 ( 0.1856%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C10H12O1\CESCHWARZ\30-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C10H12O\\0,1\C\C,1,1.527606409\H,2,1.091691627,1,110.101454 5\H,2,1.092385016,1,111.7405256,3,119.4612739,0\H,2,1.092385016,1,111. 7405256,3,-119.4612739,0\C,1,1.515899137,2,116.6445013,3,180.,0\C,6,1. 397069064,1,123.1256698,2,0.,0\C,7,1.388012366,6,121.0447069,1,180.,0\ C,8,1.396209277,7,120.9017325,6,0.,0\C,9,1.399989596,8,118.3061843,7,0 .,0\C,6,1.399584586,7,117.8472018,8,0.,0\H,11,1.085145112,6,119.302239 4,7,180.,0\H,10,1.082698673,11,119.0189568,6,180.,0\C,9,1.495446823,8, 118.8639857,7,180.,0\C,14,1.516815141,9,118.9111874,8,180.,0\H,15,1.08 7826911,14,108.6996682,9,180.,0\H,15,1.093085633,14,110.9468077,9,-59. 64737861,0\H,15,1.093085633,14,110.9468077,9,59.64737861,0\O,14,1.2165 88414,15,120.2891642,16,0.,0\H,8,1.082647759,7,120.7536758,6,180.,0\H, 7,1.082455164,6,120.0542057,11,180.,0\H,1,1.095734901,2,109.1310761,3, 57.28219357,0\H,1,1.095734901,2,109.1310761,3,-57.28219357,0\\Version= EM64L-G09RevD.01\State=1-A'\HF=-463.6645318\RMSD=4.268e-09\Dipole=1.47 10226,0.,-0.2687333\Quadrupole=-5.6441471,-1.1736919,6.817839,0.,1.971 4322,0.\PG=CS [SG(C10H6O1),X(H6)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 10 minutes 36.8 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 30 13:31:48 2019.