Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127635/Gau-117866.inp" -scrdir="/scratch/webmo-1704971/127635/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 117867. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------- C8H8 styrene Cs --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38975 B2 1.39391 B3 1.38664 B4 1.40231 B5 1.39004 B6 1.08465 B7 1.47005 B8 1.33337 B9 1.08245 B10 1.08352 B11 1.08726 B12 1.08307 B13 1.08379 B14 1.08342 B15 1.08364 A1 119.44974 A2 120.42358 A3 120.89779 A4 120.02598 A5 119.64777 A6 118.8699 A7 127.64477 A8 120.74083 A9 122.80411 A10 114.45603 A11 119.92678 A12 119.65261 A13 120.33197 A14 120.15692 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 180. D11 180. D12 180. D13 180. 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 1.389749 3 6 0 1.213801 0.000000 2.075079 4 6 0 2.413129 0.000000 1.379107 5 6 0 2.432001 0.000000 -0.023076 6 6 0 1.203498 0.000000 -0.695568 7 1 0 1.196338 0.000000 -1.780198 8 6 0 3.672742 0.000000 -0.811490 9 6 0 4.926321 0.000000 -0.357162 10 1 0 5.763517 0.000000 -1.043312 11 1 0 5.167892 0.000000 0.699087 12 1 0 3.521849 0.000000 -1.888225 13 1 0 3.344426 0.000000 1.932024 14 1 0 1.222769 0.000000 3.158828 15 1 0 -0.935112 0.000000 1.936884 16 1 0 -0.936976 0.000000 -0.544390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389749 0.000000 3 C 2.404011 1.393913 0.000000 4 C 2.779412 2.413153 1.386638 0.000000 5 C 2.432111 2.812597 2.426163 1.402310 0.000000 6 C 1.390044 2.407686 2.770667 2.401559 1.400523 7 H 2.144838 3.388183 3.855317 3.385526 2.148102 8 C 3.761323 4.281879 3.791922 2.526924 1.470046 9 C 4.939251 5.226886 4.438311 3.054630 2.516594 10 H 5.857186 6.256030 5.515821 4.134394 3.484233 11 H 5.214962 5.213839 4.186668 2.837454 2.829596 12 H 3.996100 4.811293 4.586379 3.450322 2.160221 13 H 3.862370 3.388104 2.135421 1.083065 2.157529 14 H 3.387234 2.150536 1.083785 2.141113 3.403932 15 H 2.150803 1.083417 2.153353 3.394383 3.896010 16 H 1.083644 2.149143 3.389316 3.863036 3.409072 6 7 8 9 10 6 C 0.000000 7 H 1.084653 0.000000 8 C 2.471964 2.659130 0.000000 9 C 3.738172 3.992218 1.333369 0.000000 10 H 4.573259 4.626243 2.103588 1.082450 0.000000 11 H 4.202556 4.681890 2.125398 1.083522 1.841392 12 H 2.607141 2.328019 1.087257 2.077666 2.395611 13 H 3.389367 4.288924 2.763089 2.782583 3.834661 14 H 3.854444 4.939096 4.665383 5.106710 6.186790 15 H 3.391675 4.284831 5.365248 6.294366 7.331658 16 H 2.145806 2.465410 4.617450 5.866285 6.719042 11 12 13 14 15 11 H 0.000000 12 H 3.066536 0.000000 13 H 2.201173 3.824367 0.000000 14 H 4.649120 5.546036 2.450811 0.000000 15 H 6.227263 5.873327 4.279541 2.479838 0.000000 16 H 6.230220 4.656932 4.946011 4.286994 2.481275 16 16 H 0.000000 Stoichiometry C8H8 Framework group CS[SG(C8H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656587 -1.222628 -0.000000 2 6 0 0.648094 -2.178841 -0.000000 3 6 0 -0.684380 -1.769567 -0.000000 4 6 0 -1.004531 -0.420394 0.000000 5 6 0 0.000000 0.558069 0.000000 6 6 0 1.333273 0.129293 -0.000000 7 1 0 2.125278 0.870374 -0.000000 8 6 0 -0.281563 2.000899 0.000000 9 6 0 -1.473775 2.597979 0.000000 10 1 0 -1.551890 3.677607 0.000000 11 1 0 -2.406471 2.046529 0.000000 12 1 0 0.603608 2.632246 0.000000 13 1 0 -2.046540 -0.125017 0.000000 14 1 0 -1.476989 -2.508730 -0.000000 15 1 0 0.894458 -3.233875 -0.000000 16 1 0 2.696316 -1.527993 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2164766 1.5441508 1.1914614 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4662032944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 264 RedAO= T EigKep= 2.63D-06 NBF= 192 72 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 192 72 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') 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) = -309.739278550 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0045 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18823 -10.18210 -10.17875 -10.17847 -10.17799 Alpha occ. eigenvalues -- -10.17771 -10.17758 -10.16982 -0.86810 -0.79740 Alpha occ. eigenvalues -- -0.75461 -0.73312 -0.63141 -0.61187 -0.56616 Alpha occ. eigenvalues -- -0.52149 -0.48171 -0.46277 -0.44683 -0.42798 Alpha occ. eigenvalues -- -0.42003 -0.38380 -0.37792 -0.35265 -0.34601 Alpha occ. eigenvalues -- -0.31004 -0.26240 -0.23484 Alpha virt. eigenvalues -- -0.04925 -0.01827 0.00249 0.01567 0.01726 Alpha virt. eigenvalues -- 0.03287 0.03681 0.03760 0.05323 0.05812 Alpha virt. eigenvalues -- 0.06585 0.06724 0.08048 0.08810 0.09964 Alpha virt. eigenvalues -- 0.10304 0.10767 0.11721 0.12492 0.13874 Alpha virt. eigenvalues -- 0.14076 0.14473 0.15097 0.16109 0.16680 Alpha virt. eigenvalues -- 0.16954 0.17201 0.17617 0.19506 0.19945 Alpha virt. eigenvalues -- 0.19994 0.20151 0.21085 0.21741 0.21879 Alpha virt. eigenvalues -- 0.22808 0.23240 0.23582 0.24385 0.25441 Alpha virt. eigenvalues -- 0.26418 0.26990 0.28802 0.29360 0.30903 Alpha virt. eigenvalues -- 0.32044 0.32213 0.33520 0.37026 0.40322 Alpha virt. eigenvalues -- 0.42926 0.46074 0.46783 0.48929 0.50035 Alpha virt. eigenvalues -- 0.51317 0.51585 0.52142 0.52575 0.52847 Alpha virt. eigenvalues -- 0.52973 0.53160 0.55631 0.55851 0.57201 Alpha virt. eigenvalues -- 0.57325 0.59992 0.61117 0.62312 0.63755 Alpha virt. eigenvalues -- 0.63791 0.64165 0.65651 0.65810 0.67337 Alpha virt. eigenvalues -- 0.69095 0.70185 0.70239 0.71338 0.73820 Alpha virt. eigenvalues -- 0.74783 0.76749 0.77873 0.78021 0.78172 Alpha virt. eigenvalues -- 0.79342 0.79620 0.80740 0.81076 0.83322 Alpha virt. eigenvalues -- 0.84212 0.84325 0.85266 0.86365 0.87192 Alpha virt. eigenvalues -- 0.89522 0.91441 0.96874 1.01796 1.04849 Alpha virt. eigenvalues -- 1.07060 1.08106 1.10854 1.13667 1.16051 Alpha virt. eigenvalues -- 1.16130 1.17359 1.22171 1.22213 1.24438 Alpha virt. eigenvalues -- 1.28070 1.29753 1.30720 1.31929 1.33390 Alpha virt. eigenvalues -- 1.34790 1.35915 1.36773 1.39451 1.44060 Alpha virt. eigenvalues -- 1.44752 1.48777 1.50678 1.52955 1.56649 Alpha virt. eigenvalues -- 1.58529 1.59633 1.61603 1.66891 1.69641 Alpha virt. eigenvalues -- 1.72434 1.75971 1.76163 1.78127 1.78186 Alpha virt. eigenvalues -- 1.90025 1.92423 1.95622 1.99764 2.06985 Alpha virt. eigenvalues -- 2.09058 2.14513 2.19082 2.21883 2.28547 Alpha virt. eigenvalues -- 2.30330 2.33115 2.34407 2.43362 2.49862 Alpha virt. eigenvalues -- 2.58958 2.63558 2.65738 2.66647 2.67134 Alpha virt. eigenvalues -- 2.71383 2.73318 2.74648 2.75193 2.77185 Alpha virt. eigenvalues -- 2.77941 2.81056 2.83880 2.83964 2.83969 Alpha virt. eigenvalues -- 2.86311 2.90795 2.93862 2.96709 3.02079 Alpha virt. eigenvalues -- 3.03954 3.08356 3.09422 3.09849 3.13003 Alpha virt. eigenvalues -- 3.16478 3.18643 3.19489 3.21830 3.25427 Alpha virt. eigenvalues -- 3.26991 3.29322 3.29363 3.29808 3.32519 Alpha virt. eigenvalues -- 3.33884 3.35420 3.36031 3.41062 3.44515 Alpha virt. eigenvalues -- 3.46286 3.47509 3.50122 3.50562 3.55713 Alpha virt. eigenvalues -- 3.57289 3.59481 3.59762 3.60862 3.62267 Alpha virt. eigenvalues -- 3.62658 3.65439 3.68289 3.68429 3.70810 Alpha virt. eigenvalues -- 3.74878 3.75372 3.76442 3.76877 3.83685 Alpha virt. eigenvalues -- 3.85896 3.87754 3.91978 3.93598 3.94582 Alpha virt. eigenvalues -- 3.97171 4.01350 4.09626 4.12779 4.17882 Alpha virt. eigenvalues -- 4.26149 4.54185 4.57088 4.65486 4.78782 Alpha virt. eigenvalues -- 4.82335 5.09330 5.29985 23.66659 23.85713 Alpha virt. eigenvalues -- 24.00140 24.03732 24.06584 24.12743 24.14957 Alpha virt. eigenvalues -- 24.21654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18823 -10.18210 -10.17875 -10.17847 -10.17799 1 1 C 1S 0.00005 -0.00058 0.09922 0.39993 -0.14775 2 2S 0.00012 -0.00044 0.08177 0.32908 -0.12152 3 2PX -0.00018 -0.00014 -0.00035 0.00001 0.00011 4 2PY 0.00017 0.00006 -0.00023 0.00022 0.00085 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00075 0.00002 0.00307 0.01713 -0.00644 7 3PX 0.00129 0.00067 0.00203 -0.00095 0.00010 8 3PY -0.00127 -0.00031 0.00098 -0.00041 -0.00321 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00017 0.00392 -0.00258 -0.00054 0.00043 11 4PX 0.00205 -0.00083 0.00303 -0.00049 -0.00300 12 4PY -0.00270 0.00073 0.00180 -0.00178 -0.00397 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00840 0.03441 -0.01686 -0.02155 0.02116 15 5PX -0.00055 -0.00375 0.00376 0.00018 0.00136 16 5PY 0.00032 0.00654 -0.00412 -0.00309 0.01010 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00014 0.00006 -0.00004 -0.00078 0.00031 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00012 0.00006 0.00005 -0.00004 0.00010 22 6D-2 -0.00000 0.00006 -0.00011 0.00007 0.00012 23 7D 0 -0.00081 -0.00015 -0.00027 0.00100 0.00004 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00050 -0.00191 -0.00132 0.00237 0.00304 27 7D-2 0.00269 0.00153 -0.00242 0.00032 0.00298 28 2 C 1S -0.00083 -0.00006 0.20576 0.14572 -0.32764 29 2S -0.00052 -0.00005 0.16940 0.11996 -0.26954 30 2PX -0.00003 0.00001 -0.00057 0.00069 -0.00029 31 2PY 0.00008 -0.00006 0.00017 0.00033 0.00020 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00179 -0.00007 0.00854 0.00582 -0.01374 34 3PX 0.00027 0.00002 0.00209 -0.00282 0.00109 35 3PY -0.00095 0.00033 -0.00040 -0.00135 -0.00186 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00457 -0.00676 0.00024 -0.00142 0.00320 38 4PX 0.00008 0.00119 0.00251 -0.00438 -0.00019 39 4PY 0.00031 -0.00269 0.00194 -0.00237 0.00092 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00647 -0.03057 0.00659 -0.00414 -0.01904 42 5PX -0.00299 0.00535 -0.00261 0.00317 0.00733 43 5PY 0.00025 -0.00409 0.00227 0.00072 -0.00526 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00001 -0.00005 -0.00034 -0.00020 0.00075 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00006 -0.00000 -0.00004 0.00003 -0.00009 49 6D-2 -0.00003 -0.00001 0.00007 -0.00013 0.00000 50 7D 0 0.00040 0.00046 0.00082 0.00010 -0.00091 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00113 -0.00158 -0.00367 0.00148 0.00040 54 7D-2 -0.00046 -0.00087 0.00137 -0.00451 0.00093 55 3 C 1S -0.00002 -0.00027 0.49109 -0.13747 0.10006 56 2S 0.00007 -0.00022 0.40414 -0.11295 0.08241 57 2PX 0.00006 0.00015 0.00014 0.00040 -0.00051 58 2PY 0.00024 0.00007 -0.00007 -0.00007 0.00037 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00101 0.00032 0.01988 -0.00726 0.00258 61 3PX -0.00043 -0.00083 -0.00026 -0.00235 0.00180 62 3PY -0.00189 -0.00006 0.00082 -0.00056 -0.00174 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00077 0.00464 -0.00395 0.00023 -0.00550 65 4PX -0.00024 0.00109 -0.00277 -0.00158 0.00086 66 4PY -0.00296 0.00084 -0.00178 0.00281 -0.00374 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.01252 0.03806 -0.01038 0.01414 0.03077 69 5PX -0.00361 0.00834 0.00038 0.00092 0.00521 70 5PY 0.00569 0.00230 -0.00052 -0.00035 0.00233 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00015 0.00005 -0.00089 0.00038 -0.00022 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00008 0.00008 -0.00002 -0.00003 0.00010 76 6D-2 0.00011 0.00000 -0.00001 0.00012 0.00002 77 7D 0 -0.00090 -0.00028 0.00041 -0.00029 0.00014 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00189 0.00002 -0.00072 -0.00282 0.00345 81 7D-2 -0.00184 -0.00311 0.00040 0.00085 -0.00033 82 4 C 1S 0.01441 -0.00152 0.15029 -0.07734 0.14437 83 2S 0.01191 -0.00121 0.12374 -0.06345 0.11874 84 2PX 0.00047 -0.00008 0.00009 0.00026 -0.00000 85 2PY 0.00056 0.00014 -0.00071 0.00015 -0.00002 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00094 -0.00088 0.00639 -0.00585 0.00633 88 3PX -0.00171 0.00006 -0.00017 -0.00262 0.00023 89 3PY -0.00201 -0.00067 0.00302 -0.00062 -0.00041 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00213 0.00010 -0.00261 -0.00236 0.00239 92 4PX 0.00130 0.00472 0.00149 -0.00471 -0.00253 93 4PY -0.00355 -0.00235 0.00246 0.00098 -0.00069 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.05843 -0.06744 -0.01482 -0.04284 -0.02873 96 5PX -0.00766 -0.01132 -0.00288 -0.00915 -0.00451 97 5PY 0.00180 -0.00886 -0.00269 0.00317 -0.00143 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00002 0.00010 -0.00020 0.00029 -0.00027 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 -0.00004 -0.00008 0.00008 0.00014 0.00001 103 6D-2 -0.00003 0.00007 0.00012 -0.00015 0.00002 104 7D 0 0.00048 -0.00092 0.00055 -0.00106 -0.00020 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00116 0.00601 0.00483 -0.00280 -0.00204 108 7D-2 -0.00558 -0.00270 0.00173 -0.00093 -0.00151 109 5 C 1S 0.56230 -0.01581 -0.00439 -0.00691 -0.01495 110 2S 0.46254 -0.01313 -0.00345 -0.00561 -0.01237 111 2PX -0.00005 -0.00013 -0.00019 0.00071 0.00033 112 2PY 0.00023 0.00061 -0.00031 -0.00012 -0.00023 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.02445 0.00213 -0.00099 -0.00011 0.00181 115 3PX 0.00026 0.00027 0.00082 -0.00304 -0.00080 116 3PY -0.00093 -0.00162 0.00169 0.00085 0.00031 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.01239 -0.00615 -0.00717 -0.00694 0.00209 119 4PX 0.00002 -0.00835 -0.00082 0.00129 0.00491 120 4PY 0.00089 0.00959 -0.00202 -0.00847 -0.00775 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S 0.08899 0.05338 -0.03092 -0.03021 0.00595 123 5PX 0.00011 -0.01914 0.00135 -0.00683 -0.00571 124 5PY -0.01047 -0.00454 -0.03250 -0.03528 -0.00890 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 -0.00114 -0.00016 0.00012 0.00004 -0.00008 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 -0.00005 -0.00043 -0.00012 0.00003 0.00014 130 6D-2 -0.00007 -0.00009 0.00003 -0.00014 0.00006 131 7D 0 0.00157 0.00194 0.00029 0.00076 0.00163 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00204 0.00890 0.00273 -0.00434 -0.00395 135 7D-2 0.00237 0.00231 -0.00287 0.00636 -0.00059 136 6 C 1S 0.01517 -0.00241 0.02824 0.33268 0.39572 137 2S 0.01250 -0.00187 0.02345 0.27368 0.32554 138 2PX -0.00061 -0.00002 -0.00011 0.00039 0.00004 139 2PY 0.00031 0.00014 -0.00028 -0.00046 0.00034 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00143 -0.00222 -0.00122 0.01511 0.01614 142 3PX 0.00178 0.00109 0.00142 -0.00266 -0.00063 143 3PY -0.00106 -0.00080 0.00172 0.00156 -0.00175 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.00354 0.00874 -0.00069 -0.00486 -0.00827 146 4PX -0.00029 -0.00587 -0.00060 -0.00003 0.00776 147 4PY -0.00418 -0.00073 0.00144 0.00363 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6D-2 0.00561 50 7D 0 0.00356 51 7D+1 0.02455 52 7D-1 0.00600 53 7D+2 0.02141 54 7D-2 0.01436 55 3 C 1S 1.10326 56 2S 0.88520 57 2PX 0.24035 58 2PY 0.24163 59 2PZ 0.17102 60 3S 0.77957 61 3PX 0.52036 62 3PY 0.52192 63 3PZ 0.42006 64 4S 0.36976 65 4PX 0.18428 66 4PY 0.18575 67 4PZ 0.34472 68 5S 0.06992 69 5PX 0.00126 70 5PY 0.03453 71 5PZ 0.01656 72 6D 0 0.00168 73 6D+1 0.00127 74 6D-1 0.00141 75 6D+2 0.00561 76 6D-2 0.00552 77 7D 0 0.00382 78 7D+1 0.01490 79 7D-1 0.01640 80 7D+2 0.01296 81 7D-2 0.02308 82 4 C 1S 1.10327 83 2S 0.88503 84 2PX 0.23612 85 2PY 0.24394 86 2PZ 0.17364 87 3S 0.77874 88 3PX 0.50926 89 3PY 0.53380 90 3PZ 0.42283 91 4S 0.39151 92 4PX 0.22579 93 4PY 0.17522 94 4PZ 0.34789 95 5S 0.18059 96 5PX 0.05442 97 5PY 0.14878 98 5PZ 0.03977 99 6D 0 0.00167 100 6D+1 0.00073 101 6D-1 0.00175 102 6D+2 0.00539 103 6D-2 0.00550 104 7D 0 0.00403 105 7D+1 0.00668 106 7D-1 0.02484 107 7D+2 0.02543 108 7D-2 0.01923 109 5 C 1S 1.10331 110 2S 0.88503 111 2PX 0.24330 112 2PY 0.23153 113 2PZ 0.17209 114 3S 0.77979 115 3PX 0.53740 116 3PY 0.53542 117 3PZ 0.42970 118 4S 0.30438 119 4PX 0.10740 120 4PY 0.07520 121 4PZ 0.29599 122 5S -0.53251 123 5PX -0.17174 124 5PY -0.07608 125 5PZ -0.03869 126 6D 0 0.00171 127 6D+1 0.00178 128 6D-1 0.00159 129 6D+2 0.00613 130 6D-2 0.00622 131 7D 0 0.00606 132 7D+1 0.02736 133 7D-1 0.02818 134 7D+2 0.03269 135 7D-2 0.02658 136 6 C 1S 1.10329 137 2S 0.88502 138 2PX 0.23762 139 2PY 0.24202 140 2PZ 0.17274 141 3S 0.78030 142 3PX 0.51638 143 3PY 0.52435 144 3PZ 0.42105 145 4S 0.38552 146 4PX 0.20368 147 4PY 0.19347 148 4PZ 0.35574 149 5S 0.01803 150 5PX -0.00015 151 5PY -0.00174 152 5PZ 0.03769 153 6D 0 0.00166 154 6D+1 0.00114 155 6D-1 0.00136 156 6D+2 0.00539 157 6D-2 0.00552 158 7D 0 0.00436 159 7D+1 0.01583 160 7D-1 0.01647 161 7D+2 0.01353 162 7D-2 0.02932 163 7 H 1S 0.28086 164 2S 0.52603 165 3S 0.08184 166 4PX 0.01121 167 4PY 0.01015 168 4PZ 0.00623 169 8 C 1S 1.10333 170 2S 0.88502 171 2PX 0.25000 172 2PY 0.22800 173 2PZ 0.17035 174 3S 0.77963 175 3PX 0.52063 176 3PY 0.51108 177 3PZ 0.41541 178 4S 0.39660 179 4PX 0.19958 180 4PY 0.18684 181 4PZ 0.34322 182 5S 0.05659 183 5PX -0.01154 184 5PY 0.02540 185 5PZ 0.04186 186 6D 0 0.00162 187 6D+1 0.00163 188 6D-1 0.00126 189 6D+2 0.00510 190 6D-2 0.00584 191 7D 0 0.00395 192 7D+1 0.01166 193 7D-1 0.02246 194 7D+2 0.01814 195 7D-2 0.01839 196 9 C 1S 1.10326 197 2S 0.88520 198 2PX 0.24625 199 2PY 0.23402 200 2PZ 0.17443 201 3S 0.77174 202 3PX 0.50820 203 3PY 0.49282 204 3PZ 0.41310 205 4S 0.44377 206 4PX 0.20706 207 4PY 0.24967 208 4PZ 0.38278 209 5S 0.10485 210 5PX 0.01518 211 5PY 0.01186 212 5PZ 0.02771 213 6D 0 0.00154 214 6D+1 0.00141 215 6D-1 0.00036 216 6D+2 0.00459 217 6D-2 0.00458 218 7D 0 0.00188 219 7D+1 0.00809 220 7D-1 0.00254 221 7D+2 0.00951 222 7D-2 0.00755 223 10 H 1S 0.27968 224 2S 0.51569 225 3S 0.07965 226 4PX 0.00352 227 4PY 0.01694 228 4PZ 0.00660 229 11 H 1S 0.27975 230 2S 0.52287 231 3S 0.08243 232 4PX 0.01390 233 4PY 0.00714 234 4PZ 0.00615 235 12 H 1S 0.28127 236 2S 0.52581 237 3S 0.08661 238 4PX 0.01239 239 4PY 0.00860 240 4PZ 0.00586 241 13 H 1S 0.28132 242 2S 0.53046 243 3S 0.08299 244 4PX 0.01701 245 4PY 0.00473 246 4PZ 0.00616 247 14 H 1S 0.28102 248 2S 0.52664 249 3S 0.08116 250 4PX 0.01116 251 4PY 0.01008 252 4PZ 0.00621 253 15 H 1S 0.28081 254 2S 0.52654 255 3S 0.08095 256 4PX 0.00419 257 4PY 0.01712 258 4PZ 0.00628 259 16 H 1S 0.28093 260 2S 0.52685 261 3S 0.08068 262 4PX 0.01672 263 4PY 0.00455 264 4PZ 0.00623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391015 0.312983 0.225408 -0.216545 0.275518 0.040413 2 C 0.312983 5.025450 0.308845 0.169172 -0.317263 0.176130 3 C 0.225408 0.308845 5.359858 0.182012 0.174414 -0.358284 4 C -0.216545 0.169172 0.182012 5.648337 0.300690 -0.067936 5 C 0.275518 -0.317263 0.174414 0.300690 5.457830 -0.203318 6 C 0.040413 0.176130 -0.358284 -0.067936 -0.203318 5.887569 7 H -0.046340 0.026294 -0.007575 0.002338 -0.101998 0.445814 8 C -0.123681 0.045658 -0.067527 -0.015154 -0.485053 0.435576 9 C -0.042663 0.008334 0.032270 0.162636 0.080960 -0.186204 10 H 0.000383 0.000095 0.000263 0.000302 0.019269 0.000776 11 H 0.003781 -0.002161 0.021694 0.019084 -0.056098 -0.014412 12 H 0.015653 -0.000724 -0.000251 -0.005746 -0.110140 0.009358 13 H -0.007069 0.022928 -0.057537 0.405408 -0.060287 0.021278 14 H 0.025046 -0.072413 0.420660 -0.061567 0.032886 -0.006919 15 H -0.079272 0.437255 -0.080040 0.032396 -0.006624 0.032232 16 H 0.409574 -0.064822 0.022577 -0.009565 0.019009 -0.042500 7 8 9 10 11 12 1 C -0.046340 -0.123681 -0.042663 0.000383 0.003781 0.015653 2 C 0.026294 0.045658 0.008334 0.000095 -0.002161 -0.000724 3 C -0.007575 -0.067527 0.032270 0.000263 0.021694 -0.000251 4 C 0.002338 -0.015154 0.162636 0.000302 0.019084 -0.005746 5 C -0.101998 -0.485053 0.080960 0.019269 -0.056098 -0.110140 6 C 0.445814 0.435576 -0.186204 0.000776 -0.014412 0.009358 7 H 0.589279 0.007361 0.001155 -0.000074 0.000073 0.007171 8 C 0.007361 5.631753 0.310337 -0.015459 0.011223 0.458757 9 C 0.001155 0.310337 5.254305 0.375590 0.371927 -0.055213 10 H -0.000074 -0.015459 0.375590 0.574574 -0.041733 -0.011796 11 H 0.000073 0.011223 0.371927 -0.041733 0.587569 0.008359 12 H 0.007171 0.458757 -0.055213 -0.011796 0.008359 0.605235 13 H -0.000477 -0.001296 0.000318 -0.000099 0.002889 -0.000103 14 H 0.000102 -0.002208 0.000133 -0.000002 0.000046 0.000028 15 H -0.000419 0.000386 -0.000149 0.000000 -0.000000 -0.000002 16 H -0.006375 0.001360 0.000230 -0.000001 0.000000 -0.000051 13 14 15 16 1 C -0.007069 0.025046 -0.079272 0.409574 2 C 0.022928 -0.072413 0.437255 -0.064822 3 C -0.057537 0.420660 -0.080040 0.022577 4 C 0.405408 -0.061567 0.032396 -0.009565 5 C -0.060287 0.032886 -0.006624 0.019009 6 C 0.021278 -0.006919 0.032232 -0.042500 7 H -0.000477 0.000102 -0.000419 -0.006375 8 C -0.001296 -0.002208 0.000386 0.001360 9 C 0.000318 0.000133 -0.000149 0.000230 10 H -0.000099 -0.000002 0.000000 -0.000001 11 H 0.002889 0.000046 -0.000000 0.000000 12 H -0.000103 0.000028 -0.000002 -0.000051 13 H 0.603855 -0.006806 -0.000436 0.000112 14 H -0.006806 0.593249 -0.005525 -0.000427 15 H -0.000436 -0.005525 0.591810 -0.005719 16 H 0.000112 -0.000427 -0.005719 0.592556 Mulliken charges: 1 1 C -0.184208 2 C -0.075761 3 C -0.176786 4 C -0.545863 5 C 0.980203 6 C -0.169572 7 H 0.083670 8 C -0.192033 9 C -0.313967 10 H 0.097911 11 H 0.087757 12 H 0.079463 13 H 0.077320 14 H 0.083716 15 H 0.084109 16 H 0.084042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100166 2 C 0.008349 3 C -0.093070 4 C -0.468543 5 C 0.980203 6 C -0.085902 8 C -0.112570 9 C -0.128299 Electronic spatial extent (au): = 988.9805 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0882 Y= -0.1930 Z= -0.0000 Tot= 0.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9138 YY= -43.4373 ZZ= -53.4586 XY= 0.2943 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6894 YY= 3.1659 ZZ= -6.8554 XY= 0.2943 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5708 YYY= -3.2181 ZZZ= -0.0000 XYY= 1.0599 XXY= -0.9078 XXZ= -0.0000 XZZ= 0.4054 YZZ= -0.7472 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.6326 YYYY= -822.8807 ZZZZ= -66.0038 XXXY= 110.8557 XXXZ= 0.0000 YYYX= 109.5596 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -207.3263 XXZZ= -94.7980 YYZZ= -182.1624 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 45.6626 N-N= 3.204662032944D+02 E-N=-1.358887795322D+03 KE= 3.083517756178D+02 Symmetry A' KE= 2.998627832196D+02 Symmetry A" KE= 8.488992398166D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188231 15.952582 2 O -10.182103 15.952426 3 O -10.178749 15.950103 4 O -10.178465 15.948621 5 O -10.177994 15.952598 6 O -10.177712 15.954370 7 O -10.177576 15.955830 8 O -10.169817 15.952875 9 O -0.868099 1.491985 10 O -0.797398 1.554846 11 O -0.754609 1.606014 12 O -0.733118 1.638790 13 O -0.631410 1.466580 14 O -0.611867 1.472678 15 O -0.566160 1.334185 16 O -0.521495 1.057993 17 O -0.481706 1.256472 18 O -0.462772 1.393913 19 O -0.446828 1.237601 20 O -0.427978 1.255752 21 O -0.420026 1.420326 22 O -0.383805 0.929941 23 O -0.377922 1.269734 24 O -0.352654 1.461100 25 O -0.346008 1.394016 26 O -0.310044 1.031660 27 O -0.262399 1.116740 28 O -0.234842 1.166154 29 V -0.049252 1.188053 30 V -0.018266 1.230321 31 V 0.002492 0.295939 32 V 0.015670 0.279816 33 V 0.017258 0.284500 34 V 0.032869 1.067772 35 V 0.036815 0.275426 36 V 0.037605 0.271336 37 V 0.053230 0.293319 38 V 0.058122 0.265894 39 V 0.065849 0.299160 40 V 0.067240 0.264090 41 V 0.080475 0.291792 42 V 0.088101 0.362529 43 V 0.099645 0.273533 44 V 0.103038 0.312044 45 V 0.107671 0.327835 46 V 0.117212 0.609796 47 V 0.124919 0.375012 48 V 0.138738 0.399150 49 V 0.140760 0.536717 50 V 0.144734 0.666379 51 V 0.150972 0.364318 52 V 0.161095 0.445178 53 V 0.166804 0.503075 54 V 0.169542 0.548339 55 V 0.172009 0.424272 56 V 0.176169 0.679422 57 V 0.195060 0.420919 58 V 0.199454 1.133378 59 V 0.199944 0.585194 60 V 0.201512 0.742669 61 V 0.210846 0.740026 62 V 0.217407 0.774491 63 V 0.218789 0.713936 64 V 0.228082 0.522792 65 V 0.232396 0.689493 66 V 0.235816 0.758574 67 V 0.243847 0.792300 68 V 0.254410 0.493817 69 V 0.264183 0.656044 70 V 0.269904 0.765230 71 V 0.288022 0.632664 72 V 0.293600 0.715225 73 V 0.309032 1.194766 74 V 0.320440 1.358228 75 V 0.322125 1.288841 76 V 0.335200 1.408108 77 V 0.370257 1.292171 78 V 0.403220 1.457175 79 V 0.429261 1.088585 80 V 0.460743 0.994966 81 V 0.467833 1.171280 82 V 0.489287 1.593772 83 V 0.500353 1.506080 84 V 0.513174 1.518800 85 V 0.515851 1.211298 86 V 0.521419 1.541583 87 V 0.525752 1.443405 88 V 0.528472 1.546116 89 V 0.529731 1.294723 90 V 0.531597 1.372643 91 V 0.556307 1.300692 92 V 0.558505 1.615086 93 V 0.572011 1.441442 94 V 0.573254 1.709027 95 V 0.599917 1.595842 96 V 0.611173 1.452994 97 V 0.623121 1.497927 98 V 0.637545 1.738749 99 V 0.637909 1.293346 100 V 0.641648 1.741830 101 V 0.656513 1.848794 102 V 0.658100 1.482004 103 V 0.673370 1.837518 104 V 0.690951 1.642542 105 V 0.701854 1.475685 106 V 0.702391 1.914933 107 V 0.713378 1.533999 108 V 0.738202 2.389877 109 V 0.747825 1.386818 110 V 0.767494 1.414694 111 V 0.778726 2.000249 112 V 0.780212 1.883237 113 V 0.781719 1.440213 114 V 0.793422 2.217484 115 V 0.796196 1.880409 116 V 0.807396 1.839341 117 V 0.810764 1.871496 118 V 0.833225 1.691144 119 V 0.842119 2.069063 120 V 0.843253 1.537802 121 V 0.852657 1.835405 122 V 0.863651 1.633510 123 V 0.871923 1.589138 124 V 0.895219 2.000313 125 V 0.914415 1.692330 126 V 0.968737 1.540842 127 V 1.017962 1.832459 128 V 1.048488 1.650904 129 V 1.070604 1.728983 130 V 1.081061 1.623795 131 V 1.108537 1.662331 132 V 1.136668 1.836737 133 V 1.160505 1.754925 134 V 1.161298 1.931519 135 V 1.173587 2.164300 136 V 1.221714 2.210006 137 V 1.222130 1.819916 138 V 1.244380 1.913076 139 V 1.280699 2.559860 140 V 1.297535 2.560864 141 V 1.307197 2.047108 142 V 1.319290 2.647681 143 V 1.333897 2.407054 144 V 1.347905 2.226561 145 V 1.359147 2.127058 146 V 1.367726 2.032198 147 V 1.394510 2.558411 148 V 1.440604 2.741624 149 V 1.447517 2.615948 150 V 1.487772 2.523933 151 V 1.506780 2.526046 152 V 1.529554 2.743514 153 V 1.566486 2.791455 154 V 1.585285 2.597375 155 V 1.596329 2.115948 156 V 1.616031 2.550549 157 V 1.668906 2.366438 158 V 1.696412 2.836170 159 V 1.724343 2.393651 160 V 1.759714 3.145577 161 V 1.761635 2.415585 162 V 1.781270 2.630083 163 V 1.781857 3.002504 164 V 1.900246 2.675215 165 V 1.924228 3.129583 166 V 1.956222 3.210007 167 V 1.997640 2.671899 168 V 2.069849 2.774639 169 V 2.090575 3.147413 170 V 2.145134 3.502378 171 V 2.190821 2.985206 172 V 2.218829 4.106418 173 V 2.285474 4.137572 174 V 2.303296 3.732507 175 V 2.331150 3.686881 176 V 2.344065 4.270953 177 V 2.433624 3.689090 178 V 2.498622 3.902485 179 V 2.589580 3.899052 180 V 2.635582 6.271847 181 V 2.657383 3.860868 182 V 2.666468 3.707047 183 V 2.671339 4.003688 184 V 2.713835 6.200865 185 V 2.733179 4.184271 186 V 2.746483 4.137277 187 V 2.751931 4.053209 188 V 2.771846 4.101019 189 V 2.779413 4.154201 190 V 2.810556 6.209017 191 V 2.838802 6.271924 192 V 2.839639 4.253409 193 V 2.839686 6.282224 194 V 2.863113 4.730107 195 V 2.907948 6.182840 196 V 2.938619 6.236748 197 V 2.967093 5.008840 198 V 3.020791 5.049736 199 V 3.039540 4.773248 200 V 3.083563 5.274211 201 V 3.094224 4.888135 202 V 3.098485 5.450934 203 V 3.130030 5.753834 204 V 3.164779 5.666759 205 V 3.186431 5.025402 206 V 3.194889 5.302317 207 V 3.218298 5.415799 208 V 3.254273 4.964424 209 V 3.269911 5.447514 210 V 3.293221 5.470740 211 V 3.293626 4.929883 212 V 3.298080 4.914270 213 V 3.325187 5.611410 214 V 3.338835 4.959572 215 V 3.354199 6.003757 216 V 3.360306 5.019056 217 V 3.410624 5.935034 218 V 3.445153 6.373917 219 V 3.462857 6.194131 220 V 3.475090 6.326538 221 V 3.501216 5.925255 222 V 3.505617 5.218597 223 V 3.557135 6.532072 224 V 3.572885 5.314162 225 V 3.594813 5.316905 226 V 3.597622 5.934494 227 V 3.608621 5.353304 228 V 3.622675 5.348331 229 V 3.626583 6.403478 230 V 3.654392 5.956124 231 V 3.682888 6.485920 232 V 3.684292 5.353594 233 V 3.708099 5.458994 234 V 3.748778 6.239560 235 V 3.753723 6.192841 236 V 3.764418 6.101279 237 V 3.768768 5.531172 238 V 3.836848 6.085891 239 V 3.858957 5.977789 240 V 3.877538 6.130155 241 V 3.919785 6.122541 242 V 3.935977 6.324210 243 V 3.945824 6.055217 244 V 3.971705 5.900694 245 V 4.013502 6.172348 246 V 4.096256 6.038848 247 V 4.127789 6.371399 248 V 4.178824 6.199371 249 V 4.261494 6.369657 250 V 4.541852 6.824631 251 V 4.570878 6.966558 252 V 4.654857 7.059920 253 V 4.787816 7.456001 254 V 4.823350 7.662564 255 V 5.093296 8.130277 256 V 5.299850 8.354514 257 V 23.666586 60.279755 258 V 23.857134 60.304710 259 V 24.001399 60.352428 260 V 24.037323 60.378232 261 V 24.065841 60.395059 262 V 24.127433 60.453487 263 V 24.149573 60.409978 264 V 24.216537 60.478195 Total kinetic energy from orbitals= 3.083517756178D+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: C8H8 styrene Cs Storage needed: 210264 in NPA, 279859 in NBO ( 104856192 available) GSVD: LWork= 32166 too small for GESVD, short by 41679 words or 41679 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.03050 2 C 1 S Val( 2S) 0.94833 -0.16608 3 C 1 S Ryd( 4S) 0.00116 1.33379 4 C 1 S Ryd( 3S) 0.00011 1.25014 5 C 1 S Ryd( 5S) 0.00000 20.81670 6 C 1 px Val( 2p) 1.16405 -0.05713 7 C 1 px Ryd( 4p) 0.00687 1.10018 8 C 1 px Ryd( 3p) 0.00026 0.34904 9 C 1 px Ryd( 5p) 0.00006 3.43221 10 C 1 py Val( 2p) 1.07263 -0.05164 11 C 1 py Ryd( 4p) 0.00465 0.83899 12 C 1 py Ryd( 3p) 0.00037 0.50856 13 C 1 py Ryd( 5p) 0.00020 3.38997 14 C 1 pz Val( 2p) 0.99579 -0.11076 15 C 1 pz Ryd( 4p) 0.00107 0.51155 16 C 1 pz Ryd( 3p) 0.00033 0.31649 17 C 1 pz Ryd( 5p) 0.00002 2.74983 18 C 1 dxy Ryd( 3d) 0.00076 2.13895 19 C 1 dxy Ryd( 4d) 0.00050 3.51848 20 C 1 dxz Ryd( 3d) 0.00031 1.38423 21 C 1 dxz Ryd( 4d) 0.00006 2.91030 22 C 1 dyz Ryd( 3d) 0.00019 1.47714 23 C 1 dyz Ryd( 4d) 0.00014 3.00103 24 C 1 dx2y2 Ryd( 3d) 0.00075 2.23830 25 C 1 dx2y2 Ryd( 4d) 0.00074 3.56055 26 C 1 dz2 Ryd( 3d) 0.00134 1.86655 27 C 1 dz2 Ryd( 4d) 0.00009 3.24287 28 C 2 S Cor( 1S) 1.99915 -10.03109 29 C 2 S Val( 2S) 0.95104 -0.16776 30 C 2 S Ryd( 3S) 0.00118 1.07555 31 C 2 S Ryd( 4S) 0.00011 1.41060 32 C 2 S Ryd( 5S) 0.00001 21.04160 33 C 2 px Val( 2p) 1.06787 -0.05188 34 C 2 px Ryd( 4p) 0.00470 0.79745 35 C 2 px Ryd( 3p) 0.00046 0.50766 36 C 2 px Ryd( 5p) 0.00020 3.41490 37 C 2 py Val( 2p) 1.16546 -0.05624 38 C 2 py Ryd( 4p) 0.00674 1.07401 39 C 2 py Ryd( 3p) 0.00027 0.40760 40 C 2 py Ryd( 5p) 0.00006 3.43550 41 C 2 pz Val( 2p) 0.99756 -0.11100 42 C 2 pz Ryd( 4p) 0.00139 0.50735 43 C 2 pz Ryd( 3p) 0.00033 0.31099 44 C 2 pz Ryd( 5p) 0.00002 2.75480 45 C 2 dxy Ryd( 3d) 0.00077 2.11298 46 C 2 dxy Ryd( 4d) 0.00048 3.49437 47 C 2 dxz Ryd( 3d) 0.00018 1.48296 48 C 2 dxz Ryd( 4d) 0.00013 2.98977 49 C 2 dyz Ryd( 3d) 0.00033 1.38830 50 C 2 dyz Ryd( 4d) 0.00005 2.89878 51 C 2 dx2y2 Ryd( 3d) 0.00074 2.22997 52 C 2 dx2y2 Ryd( 4d) 0.00076 3.53738 53 C 2 dz2 Ryd( 3d) 0.00134 1.85148 54 C 2 dz2 Ryd( 4d) 0.00009 3.22080 55 C 3 S Cor( 1S) 1.99915 -10.03127 56 C 3 S Val( 2S) 0.94876 -0.16683 57 C 3 S Ryd( 4S) 0.00114 1.32651 58 C 3 S Ryd( 3S) 0.00012 0.85051 59 C 3 S Ryd( 5S) 0.00001 21.24061 60 C 3 px Val( 2p) 1.12117 -0.05490 61 C 3 px Ryd( 4p) 0.00595 0.96783 62 C 3 px Ryd( 3p) 0.00024 0.44197 63 C 3 px Ryd( 5p) 0.00011 3.38546 64 C 3 py Val( 2p) 1.11291 -0.05274 65 C 3 py Ryd( 4p) 0.00533 0.98055 66 C 3 py Ryd( 3p) 0.00029 0.48877 67 C 3 py Ryd( 5p) 0.00014 3.36694 68 C 3 pz Val( 2p) 0.99474 -0.11097 69 C 3 pz Ryd( 4p) 0.00101 0.51613 70 C 3 pz Ryd( 3p) 0.00036 0.31519 71 C 3 pz Ryd( 5p) 0.00001 2.74820 72 C 3 dxy Ryd( 3d) 0.00066 2.33977 73 C 3 dxy Ryd( 4d) 0.00082 3.53223 74 C 3 dxz Ryd( 3d) 0.00025 1.51347 75 C 3 dxz Ryd( 4d) 0.00008 2.86308 76 C 3 dyz Ryd( 3d) 0.00030 1.52287 77 C 3 dyz Ryd( 4d) 0.00009 2.87722 78 C 3 dx2y2 Ryd( 3d) 0.00082 2.17765 79 C 3 dx2y2 Ryd( 4d) 0.00032 3.45292 80 C 3 dz2 Ryd( 3d) 0.00129 1.94351 81 C 3 dz2 Ryd( 4d) 0.00011 3.17586 82 C 4 S Cor( 1S) 1.99905 -10.02861 83 C 4 S Val( 2S) 0.93628 -0.15785 84 C 4 S Ryd( 4S) 0.00138 1.10063 85 C 4 S Ryd( 3S) 0.00015 0.87104 86 C 4 S Ryd( 5S) 0.00001 21.48547 87 C 4 px Val( 2p) 1.16044 -0.05444 88 C 4 px Ryd( 4p) 0.00574 1.16516 89 C 4 px Ryd( 3p) 0.00033 0.57523 90 C 4 px Ryd( 5p) 0.00011 3.30250 91 C 4 py Val( 2p) 1.07543 -0.05108 92 C 4 py Ryd( 4p) 0.00354 1.02987 93 C 4 py Ryd( 3p) 0.00034 0.62276 94 C 4 py Ryd( 5p) 0.00019 3.36889 95 C 4 pz Val( 2p) 0.98982 -0.11001 96 C 4 pz Ryd( 4p) 0.00088 0.56431 97 C 4 pz Ryd( 3p) 0.00078 0.30596 98 C 4 pz Ryd( 5p) 0.00002 2.76602 99 C 4 dxy Ryd( 3d) 0.00092 2.07990 100 C 4 dxy Ryd( 4d) 0.00054 3.58493 101 C 4 dxz Ryd( 3d) 0.00036 1.35947 102 C 4 dxz Ryd( 4d) 0.00005 2.96709 103 C 4 dyz Ryd( 3d) 0.00023 1.44066 104 C 4 dyz Ryd( 4d) 0.00013 3.04902 105 C 4 dx2y2 Ryd( 3d) 0.00088 2.23165 106 C 4 dx2y2 Ryd( 4d) 0.00056 3.64679 107 C 4 dz2 Ryd( 3d) 0.00138 1.88466 108 C 4 dz2 Ryd( 4d) 0.00005 3.35993 109 C 5 S Cor( 1S) 1.99899 -10.03924 110 C 5 S Val( 2S) 0.88516 -0.13241 111 C 5 S Ryd( 3S) 0.00055 1.18515 112 C 5 S Ryd( 4S) 0.00012 1.19966 113 C 5 S Ryd( 5S) 0.00001 21.17584 114 C 5 px Val( 2p) 1.09452 -0.06291 115 C 5 px Ryd( 4p) 0.00666 1.19591 116 C 5 px Ryd( 3p) 0.00016 0.51098 117 C 5 px Ryd( 5p) 0.00018 3.63426 118 C 5 py Val( 2p) 1.08188 -0.06099 119 C 5 py Ryd( 4p) 0.00631 1.23990 120 C 5 py Ryd( 3p) 0.00020 0.58449 121 C 5 py Ryd( 5p) 0.00012 3.60805 122 C 5 pz Val( 2p) 1.00302 -0.10441 123 C 5 pz Ryd( 4p) 0.00080 0.57316 124 C 5 pz Ryd( 3p) 0.00027 0.33982 125 C 5 pz Ryd( 5p) 0.00002 2.81624 126 C 5 dxy Ryd( 3d) 0.00103 2.21750 127 C 5 dxy Ryd( 4d) 0.00096 3.77207 128 C 5 dxz Ryd( 3d) 0.00018 1.16708 129 C 5 dxz Ryd( 4d) 0.00025 3.41690 130 C 5 dyz Ryd( 3d) 0.00032 1.15045 131 C 5 dyz Ryd( 4d) 0.00018 3.44270 132 C 5 dx2y2 Ryd( 3d) 0.00090 2.13283 133 C 5 dx2y2 Ryd( 4d) 0.00078 3.70715 134 C 5 dz2 Ryd( 3d) 0.00107 1.74943 135 C 5 dz2 Ryd( 4d) 0.00007 3.59387 136 C 6 S Cor( 1S) 1.99907 -10.02912 137 C 6 S Val( 2S) 0.93958 -0.15987 138 C 6 S Ryd( 3S) 0.00116 1.09394 139 C 6 S Ryd( 4S) 0.00009 1.28414 140 C 6 S Ryd( 5S) 0.00001 21.15278 141 C 6 px Val( 2p) 1.11199 -0.05088 142 C 6 px Ryd( 4p) 0.00502 0.92173 143 C 6 px Ryd( 3p) 0.00038 0.50300 144 C 6 px Ryd( 5p) 0.00015 3.53020 145 C 6 py Val( 2p) 1.11654 -0.05646 146 C 6 py Ryd( 4p) 0.00516 1.07429 147 C 6 py Ryd( 3p) 0.00040 0.47156 148 C 6 py Ryd( 5p) 0.00014 3.56022 149 C 6 pz Val( 2p) 0.99525 -0.11151 150 C 6 pz Ryd( 4p) 0.00112 0.51551 151 C 6 pz Ryd( 3p) 0.00044 0.31518 152 C 6 pz Ryd( 5p) 0.00003 2.79824 153 C 6 dxy Ryd( 3d) 0.00072 2.23293 154 C 6 dxy Ryd( 4d) 0.00089 3.65059 155 C 6 dxz Ryd( 3d) 0.00030 1.40577 156 C 6 dxz Ryd( 4d) 0.00005 3.00360 157 C 6 dyz Ryd( 3d) 0.00027 1.40117 158 C 6 dyz Ryd( 4d) 0.00011 2.99037 159 C 6 dx2y2 Ryd( 3d) 0.00074 2.06274 160 C 6 dx2y2 Ryd( 4d) 0.00033 3.56748 161 C 6 dz2 Ryd( 3d) 0.00129 1.85357 162 C 6 dz2 Ryd( 4d) 0.00008 3.32142 163 H 7 S Val( 1S) 0.79623 0.04302 164 H 7 S Ryd( 2S) 0.00078 1.27060 165 H 7 S Ryd( 3S) 0.00014 1.80325 166 H 7 px Ryd( 2p) 0.00026 2.76514 167 H 7 py Ryd( 2p) 0.00023 2.73015 168 H 7 pz Ryd( 2p) 0.00019 1.93565 169 C 8 S Cor( 1S) 1.99913 -10.03549 170 C 8 S Val( 2S) 0.95578 -0.17785 171 C 8 S Ryd( 4S) 0.00257 0.94970 172 C 8 S Ryd( 3S) 0.00009 0.93046 173 C 8 S Ryd( 5S) 0.00001 22.18448 174 C 8 px Val( 2p) 1.15435 -0.06651 175 C 8 px Ryd( 4p) 0.00651 1.07904 176 C 8 px Ryd( 3p) 0.00024 0.41127 177 C 8 px Ryd( 5p) 0.00012 3.49233 178 C 8 py Val( 2p) 1.06839 -0.04415 179 C 8 py Ryd( 4p) 0.00457 0.79316 180 C 8 py Ryd( 3p) 0.00034 0.54182 181 C 8 py Ryd( 5p) 0.00013 3.46147 182 C 8 pz Val( 2p) 0.99292 -0.11096 183 C 8 pz Ryd( 4p) 0.00090 0.52116 184 C 8 pz Ryd( 3p) 0.00022 0.36082 185 C 8 pz Ryd( 5p) 0.00002 2.73049 186 C 8 dxy Ryd( 3d) 0.00073 2.48253 187 C 8 dxy Ryd( 4d) 0.00069 3.30917 188 C 8 dxz Ryd( 3d) 0.00033 1.81716 189 C 8 dxz Ryd( 4d) 0.00007 2.50207 190 C 8 dyz Ryd( 3d) 0.00032 1.85636 191 C 8 dyz Ryd( 4d) 0.00001 2.57019 192 C 8 dx2y2 Ryd( 3d) 0.00079 2.25371 193 C 8 dx2y2 Ryd( 4d) 0.00040 3.10219 194 C 8 dz2 Ryd( 3d) 0.00087 2.15332 195 C 8 dz2 Ryd( 4d) 0.00012 2.90426 196 C 9 S Cor( 1S) 1.99919 -10.02643 197 C 9 S Val( 2S) 1.03731 -0.21343 198 C 9 S Ryd( 4S) 0.00181 0.92479 199 C 9 S Ryd( 3S) 0.00010 0.56774 200 C 9 S Ryd( 5S) 0.00000 22.35402 201 C 9 px Val( 2p) 1.12517 -0.05730 202 C 9 px Ryd( 3p) 0.00231 0.59124 203 C 9 px Ryd( 4p) 0.00015 0.80318 204 C 9 px Ryd( 5p) 0.00018 3.14344 205 C 9 py Val( 2p) 1.16469 -0.05224 206 C 9 py Ryd( 4p) 0.00318 0.84654 207 C 9 py Ryd( 3p) 0.00019 0.55395 208 C 9 py Ryd( 5p) 0.00004 3.10570 209 C 9 pz Val( 2p) 1.01122 -0.12039 210 C 9 pz Ryd( 4p) 0.00194 0.44519 211 C 9 pz Ryd( 3p) 0.00011 0.41978 212 C 9 pz Ryd( 5p) 0.00002 2.63786 213 C 9 dxy Ryd( 3d) 0.00147 2.18247 214 C 9 dxy Ryd( 4d) 0.00019 3.01424 215 C 9 dxz Ryd( 3d) 0.00044 1.65164 216 C 9 dxz Ryd( 4d) 0.00002 2.60917 217 C 9 dyz Ryd( 3d) 0.00013 1.49327 218 C 9 dyz Ryd( 4d) 0.00003 2.52602 219 C 9 dx2y2 Ryd( 3d) 0.00109 2.14141 220 C 9 dx2y2 Ryd( 4d) 0.00024 2.91080 221 C 9 dz2 Ryd( 3d) 0.00124 1.93703 222 C 9 dz2 Ryd( 4d) 0.00005 2.84672 223 H 10 S Val( 1S) 0.80549 0.03814 224 H 10 S Ryd( 2S) 0.00077 0.76192 225 H 10 S Ryd( 3S) 0.00013 2.05122 226 H 10 px Ryd( 2p) 0.00008 2.33970 227 H 10 py Ryd( 2p) 0.00035 2.84262 228 H 10 pz Ryd( 2p) 0.00024 1.81902 229 H 11 S Val( 1S) 0.81738 0.03216 230 H 11 S Ryd( 2S) 0.00089 0.95848 231 H 11 S Ryd( 3S) 0.00012 1.89582 232 H 11 px Ryd( 2p) 0.00024 2.72887 233 H 11 py Ryd( 2p) 0.00023 2.45993 234 H 11 pz Ryd( 2p) 0.00023 1.83239 235 H 12 S Val( 1S) 0.80416 0.04149 236 H 12 S Ryd( 2S) 0.00095 1.19379 237 H 12 S Ryd( 3S) 0.00009 1.82873 238 H 12 px Ryd( 2p) 0.00029 2.80092 239 H 12 py Ryd( 2p) 0.00019 2.67803 240 H 12 pz Ryd( 2p) 0.00018 1.90031 241 H 13 S Val( 1S) 0.79684 0.04545 242 H 13 S Ryd( 2S) 0.00186 0.48750 243 H 13 S Ryd( 3S) 0.00019 2.31405 244 H 13 px Ryd( 2p) 0.00030 2.92636 245 H 13 py Ryd( 2p) 0.00008 2.63556 246 H 13 pz Ryd( 2p) 0.00019 1.94175 247 H 14 S Val( 1S) 0.79378 0.04617 248 H 14 S Ryd( 2S) 0.00057 1.09754 249 H 14 S Ryd( 3S) 0.00015 1.98059 250 H 14 px Ryd( 2p) 0.00024 2.73405 251 H 14 py Ryd( 2p) 0.00021 2.72540 252 H 14 pz Ryd( 2p) 0.00020 1.91680 253 H 15 S Val( 1S) 0.79358 0.04635 254 H 15 S Ryd( 2S) 0.00049 1.02704 255 H 15 S Ryd( 3S) 0.00015 2.02107 256 H 15 px Ryd( 2p) 0.00007 2.56541 257 H 15 py Ryd( 2p) 0.00039 2.87236 258 H 15 pz Ryd( 2p) 0.00021 1.91668 259 H 16 S Val( 1S) 0.79299 0.04599 260 H 16 S Ryd( 2S) 0.00055 1.07767 261 H 16 S Ryd( 3S) 0.00015 1.98068 262 H 16 px Ryd( 2p) 0.00038 2.86403 263 H 16 py Ryd( 2p) 0.00008 2.58405 264 H 16 pz Ryd( 2p) 0.00020 1.91693 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 8 Population inversion found on atom C 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19993 1.99915 4.18081 0.01998 6.19993 C 2 -0.20141 1.99915 4.18192 0.02034 6.20141 C 3 -0.19618 1.99915 4.17758 0.01945 6.19618 C 4 -0.17958 1.99905 4.16198 0.01855 6.17958 C 5 -0.08472 1.99899 4.06458 0.02115 6.08472 C 6 -0.18131 1.99907 4.16336 0.01887 6.18131 H 7 0.20217 0.00000 0.79623 0.00161 0.79783 C 8 -0.19064 1.99913 4.17145 0.02006 6.19064 C 9 -0.35250 1.99919 4.33839 0.01492 6.35250 H 10 0.19293 0.00000 0.80549 0.00158 0.80707 H 11 0.18090 0.00000 0.81738 0.00171 0.81910 H 12 0.19414 0.00000 0.80416 0.00170 0.80586 H 13 0.20053 0.00000 0.79684 0.00263 0.79947 H 14 0.20484 0.00000 0.79378 0.00138 0.79516 H 15 0.20511 0.00000 0.79358 0.00131 0.79489 H 16 0.20565 0.00000 0.79299 0.00136 0.79435 ======================================================================= * Total * -0.00000 15.99288 39.84052 0.16660 56.00000 Natural Population -------------------------------------------------------- Core 15.99288 ( 99.9555% of 16) Valence 39.84052 ( 99.6013% of 40) Natural Minimal Basis 55.83340 ( 99.7025% of 56) Natural Rydberg Basis 0.16660 ( 0.2975% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.89)2p( 3.18)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 7 1S( 0.80) C 8 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 9 [core]2S( 1.04)2p( 3.30)4p( 0.01) H 10 1S( 0.81) H 11 1S( 0.82) H 12 1S( 0.80) H 13 1S( 0.80) H 14 1S( 0.79) H 15 1S( 0.79) H 16 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 52.58916 3.41084 8 17 0 3 3 3 0.47 2(2) 1.90 52.58916 3.41084 8 17 0 3 3 3 0.47 3(1) 1.80 52.58916 3.41084 8 17 0 3 3 3 0.47 4(2) 1.80 52.58916 3.41084 8 17 0 3 3 3 0.47 5(1) 1.70 52.58916 3.41084 8 17 0 3 3 3 0.47 6(2) 1.70 52.58916 3.41084 8 17 0 3 3 3 0.47 7(1) 1.60 53.93854 2.06146 8 19 0 1 1 3 0.44 8(2) 1.60 54.56893 1.43107 8 20 0 0 0 3 0.44 9(3) 1.60 54.51462 1.48538 8 20 0 0 0 3 0.47 10(4) 1.60 53.93854 2.06146 8 19 0 1 1 3 0.44 11(5) 1.60 54.56893 1.43107 8 20 0 0 0 3 0.44 12(6) 1.60 54.51462 1.48538 8 20 0 0 0 3 0.47 13(7) 1.60 53.93854 2.06146 8 19 0 1 1 3 0.44 14(8) 1.60 54.56893 1.43107 8 20 0 0 0 3 0.44 15(9) 1.60 54.51462 1.48538 8 20 0 0 0 3 0.47 16(1) 1.50 54.56893 1.43107 8 20 0 0 0 3 0.44 17(2) 1.50 54.51462 1.48538 8 20 0 0 0 3 0.47 18(3) 1.50 53.93854 2.06146 8 19 0 1 1 3 0.44 19(4) 1.50 54.56893 1.43107 8 20 0 0 0 3 0.44 20(5) 1.50 54.51462 1.48538 8 20 0 0 0 3 0.47 21(6) 1.50 53.93854 2.06146 8 19 0 1 1 3 0.44 22(7) 1.50 54.56893 1.43107 8 20 0 0 0 3 0.44 23(8) 1.50 54.51462 1.48538 8 20 0 0 0 3 0.47 24(9) 1.50 53.93854 2.06146 8 19 0 1 1 3 0.44 25(1) 1.60 54.56893 1.43107 8 20 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99289 ( 99.956% of 16) Valence Lewis 38.57603 ( 96.440% of 40) ================== ============================ Total Lewis 54.56893 ( 97.445% of 56) ----------------------------------------------------- Valence non-Lewis 1.32448 ( 2.365% of 56) Rydberg non-Lewis 0.10660 ( 0.190% of 56) ================== ============================ Total non-Lewis 1.43107 ( 2.555% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97873) BD ( 1) C 1 - C 2 ( 50.09%) 0.7077* C 1 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0127 -0.0004 -0.0003 -0.5590 -0.0138 -0.0121 -0.0018 -0.5712 0.0428 -0.0045 0.0009 0.0000 0.0000 0.0000 0.0000 0.0169 0.0105 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0015 -0.0257 0.0046 ( 49.91%) 0.7065* C 2 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0001 0.5978 -0.0119 -0.0005 0.0002 0.6009 -0.0423 -0.0049 -0.0003 0.5273 0.0160 -0.0117 0.0019 0.0000 0.0000 0.0000 0.0000 0.0175 0.0104 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0022 -0.0261 0.0050 2. (1.66505) BD ( 2) C 1 - C 2 ( 49.93%) 0.7066* C 1 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 0.0175 -0.0155 0.0020 0.0000 0.0000 -0.0154 -0.0054 -0.0011 -0.0039 0.0000 0.0000 0.0000 0.0000 ( 50.07%) 0.7076* C 2 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 0.0193 0.0163 0.0020 0.0000 0.0000 0.0022 0.0041 0.0155 0.0050 0.0000 0.0000 0.0000 0.0000 3. (1.97846) BD ( 1) C 1 - C 6 ( 49.82%) 0.7059* C 1 s( 35.77%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5980 -0.0110 -0.0002 0.0003 -0.1605 -0.0355 -0.0075 -0.0020 0.7830 -0.0277 0.0107 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0101 -0.0260 0.0046 ( 50.18%) 0.7084* C 6 s( 36.03%)p 1.77( 63.87%)d 0.00( 0.10%) 0.0000 0.5999 -0.0182 0.0003 -0.0001 0.2084 -0.0438 0.0021 -0.0010 -0.7702 0.0082 0.0116 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0089 -0.0248 0.0043 4. (1.97925) BD ( 1) C 1 - H 16 ( 60.35%) 0.7768* C 1 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) -0.0004 0.5317 0.0199 0.0004 -0.0000 0.8119 0.0161 -0.0016 -0.0019 -0.2388 -0.0041 0.0009 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0140 0.0085 -0.0065 -0.0045 ( 39.65%) 0.6297* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 -0.0197 0.0056 0.0000 5. (1.97879) BD ( 1) C 2 - C 3 ( 49.93%) 0.7066* C 2 s( 35.59%)p 1.81( 64.30%)d 0.00( 0.11%) 0.0000 0.5964 -0.0118 -0.0005 0.0002 -0.7736 0.0311 0.0103 -0.0004 0.2058 0.0332 -0.0084 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0113 0.0096 -0.0259 0.0048 ( 50.07%) 0.7076* C 3 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5973 -0.0133 -0.0016 -0.0005 0.7558 -0.0063 0.0117 0.0015 -0.2618 0.0438 0.0012 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0181 0.0062 -0.0254 0.0059 6. (1.97976) BD ( 1) C 2 - H 15 ( 60.32%) 0.7767* C 2 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.04%) 0.0004 -0.5339 -0.0197 -0.0010 0.0003 -0.1920 -0.0034 -0.0002 0.0005 0.8228 0.0152 0.0016 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0074 0.0045 0.0000 0.0000 0.0000 0.0000 0.0148 0.0092 0.0065 0.0046 ( 39.68%) 0.6299* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0048 -0.0202 0.0000 7. (1.97820) BD ( 1) C 3 - C 4 ( 49.76%) 0.7054* C 3 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5995 -0.0099 0.0011 0.0008 -0.2065 0.0435 0.0034 0.0018 0.7711 -0.0081 0.0125 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0073 -0.0251 0.0052 ( 50.24%) 0.7088* C 4 s( 36.21%)p 1.76( 63.69%)d 0.00( 0.10%) 0.0000 0.6014 -0.0196 0.0004 -0.0001 0.1633 0.0328 -0.0084 0.0017 -0.7800 0.0246 0.0078 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0095 -0.0230 0.0025 8. (1.68119) BD ( 2) C 3 - C 4 ( 50.17%) 0.7083* C 3 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 0.0187 -0.0175 0.0012 0.0000 0.0000 0.0058 -0.0007 0.0149 0.0056 0.0000 0.0000 0.0000 0.0000 ( 49.83%) 0.7059* C 4 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 0.9994 0.0137 0.0270 0.0018 0.0000 0.0000 0.0121 0.0021 -0.0096 -0.0066 0.0000 0.0000 0.0000 0.0000 9. (1.97929) BD ( 1) C 3 - H 14 ( 60.31%) 0.7766* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5310 -0.0194 -0.0003 0.0003 0.6190 0.0118 0.0005 -0.0014 0.5778 0.0110 -0.0014 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0002 0.0070 0.0039 ( 39.69%) 0.6300* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0008 -0.0154 -0.0137 0.0000 10. (1.97199) BD ( 1) C 4 - C 5 ( 48.99%) 0.7000* C 4 s( 35.55%)p 1.81( 64.34%)d 0.00( 0.11%) 0.0001 0.5962 -0.0021 0.0045 0.0011 0.5568 0.0145 -0.0101 0.0042 0.5766 -0.0218 -0.0066 0.0003 0.0000 0.0000 0.0000 0.0000 0.0177 0.0103 0.0000 0.0000 0.0000 0.0000 0.0060 -0.0019 -0.0251 0.0032 ( 51.01%) 0.7142* C 5 s( 33.98%)p 1.94( 65.96%)d 0.00( 0.06%) -0.0000 0.5829 -0.0010 0.0027 0.0006 -0.5998 0.0147 0.0052 -0.0019 -0.5473 -0.0077 0.0056 -0.0005 -0.0000 0.0000 -0.0000 0.0000 0.0072 0.0164 0.0000 -0.0000 -0.0000 -0.0000 -0.0008 0.0013 -0.0153 -0.0040 11. (1.97942) BD ( 1) C 4 - H 13 ( 60.19%) 0.7758* C 4 s( 28.10%)p 2.56( 71.84%)d 0.00( 0.06%) 0.0004 -0.5298 -0.0176 0.0051 0.0007 0.8134 0.0050 -0.0091 -0.0048 -0.2379 -0.0080 0.0031 0.0011 0.0000 0.0000 0.0000 0.0000 0.0099 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0074 0.0146 -0.0011 ( 39.81%) 0.6309* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0012 -0.0012 -0.0162 0.0041 0.0000 12. (1.97313) BD ( 1) C 5 - C 6 ( 51.05%) 0.7145* C 5 s( 33.62%)p 1.97( 66.31%)d 0.00( 0.07%) -0.0000 0.5798 -0.0015 -0.0021 -0.0002 0.7791 -0.0083 -0.0046 0.0015 -0.2362 -0.0165 0.0016 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0050 -0.0091 0.0000 -0.0000 -0.0000 -0.0000 0.0101 0.0130 -0.0181 -0.0029 ( 48.95%) 0.6996* C 6 s( 35.79%)p 1.79( 64.11%)d 0.00( 0.10%) 0.0001 0.5982 -0.0024 -0.0008 0.0015 -0.7561 0.0022 0.0153 -0.0021 0.2615 -0.0276 -0.0030 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0160 0.0081 -0.0248 0.0033 13. (1.63218) BD ( 2) C 5 - C 6 ( 50.28%) 0.7091* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0036 0.0145 0.0021 0.0000 0.0000 0.0094 0.0074 -0.0092 -0.0036 0.0000 0.0000 0.0000 0.0000 ( 49.72%) 0.7051* C 6 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 0.0146 0.0188 0.0044 0.0000 0.0000 -0.0166 -0.0039 -0.0031 -0.0009 0.0000 0.0000 0.0000 0.0000 14. (1.97526) BD ( 1) C 5 - C 8 ( 51.32%) 0.7164* C 5 s( 32.31%)p 2.09( 67.63%)d 0.00( 0.05%) 0.0000 0.5684 0.0001 -0.0008 -0.0006 -0.1798 -0.0079 0.0007 0.0008 0.8024 0.0078 -0.0051 -0.0021 -0.0000 0.0000 -0.0000 0.0000 -0.0023 -0.0062 0.0000 -0.0000 -0.0000 -0.0000 -0.0093 -0.0133 -0.0141 -0.0030 ( 48.68%) 0.6977* C 8 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) 0.0001 0.5845 0.0023 0.0011 0.0021 0.1355 -0.0133 0.0031 -0.0041 -0.7992 0.0031 -0.0150 0.0020 -0.0000 -0.0000 0.0000 -0.0000 -0.0021 -0.0044 0.0000 0.0000 0.0000 -0.0000 -0.0187 -0.0052 -0.0191 0.0049 15. (1.97890) BD ( 1) C 6 - H 7 ( 60.19%) 0.7758* C 6 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0004 0.5294 0.0174 0.0003 -0.0013 0.6189 0.0037 0.0017 -0.0021 0.5795 0.0121 -0.0002 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0137 0.0117 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0016 -0.0088 -0.0036 ( 39.81%) 0.6310* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0008 -0.0154 -0.0147 0.0000 16. (1.98790) BD ( 1) C 8 - C 9 ( 51.30%) 0.7162* C 8 s( 39.19%)p 1.55( 60.73%)d 0.00( 0.08%) 0.0000 0.6253 -0.0304 -0.0000 -0.0009 -0.7006 0.0184 -0.0074 -0.0017 0.3382 -0.0405 0.0005 -0.0016 -0.0000 -0.0000 0.0000 -0.0000 -0.0108 -0.0075 0.0000 0.0000 0.0000 -0.0000 0.0127 0.0057 -0.0201 0.0059 ( 48.70%) 0.6979* C 9 s( 40.58%)p 1.46( 59.24%)d 0.00( 0.18%) 0.0002 0.6364 -0.0290 0.0007 0.0001 0.6835 -0.0333 -0.0078 0.0058 -0.3521 0.0054 0.0040 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0183 0.0013 -0.0274 0.0051 17. (1.93974) BD ( 2) C 8 - C 9 ( 49.49%) 0.7035* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0255 -0.0143 0.0038 0.0000 0.0000 -0.0165 -0.0059 0.0058 0.0023 0.0000 0.0000 0.0000 0.0000 ( 50.51%) 0.7107* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0318 0.0097 0.0002 0.0000 0.0000 0.0206 0.0020 -0.0093 -0.0021 0.0000 0.0000 0.0000 0.0000 18. (1.97254) BD ( 1) C 8 - H 12 ( 59.74%) 0.7729* C 8 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.06%) -0.0004 0.5155 0.0273 -0.0010 -0.0010 0.6982 0.0174 -0.0009 -0.0010 0.4951 0.0024 -0.0029 0.0014 -0.0000 -0.0000 0.0000 -0.0000 0.0186 0.0068 0.0000 0.0000 0.0000 -0.0000 0.0085 0.0006 -0.0092 -0.0024 ( 40.26%) 0.6345* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0004 -0.0166 -0.0116 0.0000 19. (1.98316) BD ( 1) C 9 - H 10 ( 59.59%) 0.7719* C 9 s( 29.59%)p 2.38( 70.32%)d 0.00( 0.08%) -0.0003 0.5439 0.0114 0.0020 0.0003 -0.0749 0.0138 -0.0026 0.0011 0.8351 0.0014 0.0012 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.0049 -0.0148 0.0005 ( 40.41%) 0.6357* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0002 -0.0022 -0.0193 0.0000 20. (1.98310) BD ( 1) C 9 - H 11 ( 59.11%) 0.7688* C 9 s( 29.80%)p 2.35( 70.11%)d 0.00( 0.09%) 0.0002 -0.5457 -0.0139 0.0029 0.0004 0.7234 -0.0166 -0.0006 -0.0027 0.4211 0.0125 -0.0090 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0065 0.0152 -0.0007 ( 40.89%) 0.6394* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0002 -0.0145 -0.0128 0.0000 21. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 22. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 23. (1.99916) CR ( 1) C 3 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 24. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -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 25. (1.99899) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99908) CR ( 1) C 6 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 27. (1.99913) 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 0.0003 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 28. (1.99919) CR ( 1) C 9 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 0.0003 -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. (0.00653) RY*( 1) C 1 s( 0.19%)p99.99( 89.57%)d53.20( 10.24%) 0.0000 -0.0217 0.0321 -0.0198 0.0057 0.0309 -0.9135 -0.0608 -0.0293 -0.0116 0.2317 0.0343 0.0281 -0.0000 -0.0000 -0.0000 -0.0000 -0.0455 0.1535 -0.0000 -0.0000 -0.0000 -0.0000 0.0936 -0.2579 0.0371 -0.0100 30. (0.00222) RY*( 2) C 1 s( 0.15%)p99.99( 99.54%)d 2.16( 0.31%) -0.0000 -0.0006 0.0376 -0.0010 -0.0064 0.0130 0.2457 0.0294 -0.0655 0.0465 0.9316 0.1136 -0.2164 0.0000 0.0000 0.0000 0.0000 -0.0372 0.0345 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0095 0.0183 -0.0095 31. (0.00087) RY*( 3) C 1 s( 0.00%)p 1.00( 77.99%)d 0.28( 22.01%) 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 -0.0120 0.8533 -0.1982 0.1106 0.0000 0.0000 0.4309 -0.1466 -0.0470 0.1037 0.0000 0.0000 0.0000 0.0000 32. (0.00068) RY*( 4) C 1 s( 47.68%)p 0.20( 9.70%)d 0.89( 42.61%) -0.0000 0.0074 0.6861 -0.0768 0.0125 -0.0126 -0.1066 0.0533 0.1517 -0.0002 0.0247 0.2283 0.0834 -0.0000 -0.0000 -0.0000 -0.0000 0.3709 -0.3679 -0.0000 -0.0000 -0.0000 -0.0000 -0.3392 0.1129 0.1233 -0.1012 33. (0.00056) RY*( 5) C 1 s( 5.34%)p 7.19( 38.37%)d10.55( 56.30%) -0.0000 0.0027 0.2029 -0.1092 -0.0158 -0.0002 -0.1025 -0.1717 -0.0356 0.0035 -0.0015 -0.5127 -0.2821 0.0000 0.0000 0.0000 0.0000 -0.1244 0.4108 0.0000 0.0000 0.0000 0.0000 -0.3775 0.4803 0.0617 -0.0417 34. (0.00038) RY*( 6) C 1 s( 0.00%)p 1.00( 2.04%)d47.93( 97.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 -0.0966 -0.1047 -0.0104 0.0000 0.0000 0.1430 0.2121 0.7142 0.6357 0.0000 0.0000 0.0000 0.0000 35. (0.00020) RY*( 7) C 1 s( 59.68%)p 0.16( 9.30%)d 0.52( 31.02%) -0.0000 -0.0027 0.5159 0.5740 -0.0342 -0.0133 0.1482 -0.0660 0.2378 0.0024 -0.0615 -0.0638 -0.0462 0.0000 0.0000 0.0000 0.0000 -0.1957 0.3189 0.0000 0.0000 0.0000 0.0000 0.1506 -0.3359 -0.1780 0.0544 36. (0.00011) RY*( 8) C 1 s( 24.39%)p 0.23( 5.53%)d 2.87( 70.08%) 0.0000 -0.0206 -0.2857 0.4008 0.0341 0.0303 -0.0768 -0.0594 -0.0712 -0.0034 0.0959 -0.0344 0.1718 0.0000 0.0000 0.0000 0.0000 0.3717 0.0100 0.0000 0.0000 0.0000 0.0000 -0.5043 0.0088 -0.5283 0.1704 37. (0.00006) RY*( 9) C 1 s( 7.34%)p 8.89( 65.29%)d 3.73( 27.37%) 38. (0.00006) RY*(10) C 1 s( 17.52%)p 3.14( 55.01%)d 1.57( 27.47%) 39. (0.00004) RY*(11) C 1 s( 2.00%)p14.13( 28.29%)d34.82( 69.70%) 40. (0.00001) RY*(12) C 1 s( 0.57%)p92.45( 52.87%)d81.41( 46.56%) 41. (0.00000) RY*(13) C 1 s( 96.87%)p 0.02( 2.25%)d 0.01( 0.88%) 42. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 43. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 18.58%)d 4.38( 81.42%) 44. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.38%)d40.98( 97.62%) 45. (0.00000) RY*(17) C 1 s( 11.50%)p 3.93( 45.20%)d 3.77( 43.31%) 46. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 47. (0.00001) RY*(19) C 1 s( 18.13%)p 1.22( 22.21%)d 3.29( 59.66%) 48. (0.00001) RY*(20) C 1 s( 8.73%)p 7.79( 68.03%)d 2.66( 23.24%) 49. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 50. (0.00000) RY*(22) C 1 s( 0.03%)p99.99( 8.99%)d99.99( 90.98%) 51. (0.00643) RY*( 1) C 2 s( 0.86%)p99.99( 89.75%)d10.85( 9.39%) 0.0000 -0.0209 0.0847 -0.0296 0.0125 0.0078 -0.2031 0.0339 -0.0150 -0.0296 0.9201 -0.0785 0.0336 0.0000 0.0000 0.0000 0.0000 -0.0319 0.1249 0.0000 0.0000 0.0000 0.0000 -0.0715 0.2632 0.0485 -0.0222 52. (0.00217) RY*( 2) C 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 -0.0002 0.0011 -0.0009 -0.0005 -0.0480 -0.9377 0.1043 0.2345 -0.0114 -0.2083 0.0221 0.0564 -0.0000 -0.0000 -0.0000 -0.0000 -0.0515 0.0415 -0.0000 -0.0000 -0.0000 -0.0000 0.0256 -0.0160 0.0017 -0.0006 53. (0.00111) RY*( 3) C 2 s( 0.00%)p 1.00( 81.52%)d 0.23( 18.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.8781 0.1752 0.1154 0.0000 0.0000 0.0639 -0.0529 -0.3964 0.1443 0.0000 0.0000 0.0000 0.0000 54. (0.00068) RY*( 4) C 2 s( 4.93%)p 9.47( 46.67%)d 9.82( 48.40%) -0.0000 0.0027 0.2138 -0.0598 0.0001 0.0028 -0.0430 0.6135 -0.2377 0.0047 0.0076 0.1434 -0.1063 -0.0000 -0.0000 -0.0000 -0.0000 0.3641 -0.5734 -0.0000 -0.0000 -0.0000 -0.0000 0.0200 0.1415 0.0342 -0.0328 55. (0.00069) RY*( 5) C 2 s( 41.91%)p 0.18( 7.56%)d 1.21( 50.53%) -0.0000 0.0067 0.6375 -0.1120 0.0128 -0.0031 -0.0084 -0.1992 0.1112 0.0099 0.1040 -0.0382 -0.1050 -0.0000 -0.0000 -0.0000 -0.0000 0.1348 0.0137 -0.0000 -0.0000 -0.0000 -0.0000 0.5468 -0.4168 0.0813 -0.0872 56. (0.00036) RY*( 6) C 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0343 -0.0133 0.0092 0.0000 0.0000 0.7216 0.6541 0.1592 0.1567 0.0000 0.0000 0.0000 0.0000 57. (0.00019) RY*( 7) C 2 s( 63.12%)p 0.15( 9.44%)d 0.43( 27.44%) -0.0000 -0.0000 0.5645 0.5588 -0.0169 -0.0042 0.0324 0.0028 0.0212 0.0161 -0.1866 -0.1060 -0.2158 0.0000 0.0000 0.0000 0.0000 -0.0994 0.1832 0.0000 0.0000 0.0000 0.0000 -0.2025 0.4229 -0.1049 -0.0042 58. (0.00012) RY*( 8) C 2 s( 33.16%)p 0.11( 3.49%)d 1.91( 63.35%) 0.0000 -0.0207 -0.3188 0.4775 0.0398 0.0058 -0.0462 -0.0191 -0.0836 -0.0299 0.0907 -0.1163 0.0519 0.0000 0.0000 0.0000 0.0000 0.2538 -0.0345 0.0000 0.0000 0.0000 0.0000 0.5387 0.0514 -0.5044 0.1436 59. (0.00006) RY*( 9) C 2 s( 0.37%)p99.99( 81.66%)d48.18( 17.96%) 60. (0.00005) RY*(10) C 2 s( 13.60%)p 4.78( 65.04%)d 1.57( 21.36%) 61. (0.00003) RY*(11) C 2 s( 4.01%)p 2.81( 11.26%)d21.12( 84.72%) 62. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 63. (0.00000) RY*(13) C 2 s( 94.28%)p 0.04( 3.54%)d 0.02( 2.18%) 64. (0.00001) RY*(14) C 2 s( 11.77%)p 6.08( 71.64%)d 1.41( 16.59%) 65. (0.00000) RY*(15) C 2 s( 0.44%)p99.99( 56.63%)d98.43( 42.93%) 66. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 67. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 68. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.97%)d49.88( 98.03%) 69. (0.00001) RY*(19) C 2 s( 21.90%)p 0.89( 19.55%)d 2.67( 58.55%) 70. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 71. (0.00001) RY*(21) C 2 s( 9.28%)p 3.48( 32.26%)d 6.30( 58.46%) 72. (0.00000) RY*(22) C 2 s( 0.48%)p 4.49( 2.18%)d99.99( 97.34%) 73. (0.00643) RY*( 1) C 3 s( 0.37%)p99.99( 90.35%)d25.21( 9.28%) -0.0000 0.0215 -0.0109 0.0557 -0.0005 0.0217 -0.7278 0.0032 -0.0053 0.0257 -0.6031 -0.0785 -0.0521 -0.0000 -0.0000 -0.0000 -0.0000 -0.0681 0.2889 -0.0000 -0.0000 -0.0000 -0.0000 -0.0312 0.0419 -0.0415 0.0145 74. (0.00217) RY*( 2) C 3 s( 0.21%)p99.99( 99.70%)d 0.40( 0.08%) -0.0000 -0.0003 0.0422 -0.0150 -0.0098 -0.0323 -0.6185 -0.1248 0.1361 0.0342 0.7367 0.1072 -0.1551 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0070 0.0203 -0.0101 75. (0.00083) RY*( 3) C 3 s( 0.00%)p 1.00( 77.22%)d 0.30( 22.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.8405 -0.2408 0.0868 0.0000 0.0000 -0.3520 0.1061 -0.2507 0.1726 0.0000 0.0000 0.0000 0.0000 76. (0.00072) RY*( 4) C 3 s( 55.83%)p 0.10( 5.82%)d 0.69( 38.35%) -0.0000 0.0081 0.7463 -0.0298 0.0184 0.0131 0.1137 -0.0664 -0.1806 0.0067 0.0503 0.0380 -0.0637 0.0000 0.0000 0.0000 0.0000 -0.4852 0.3392 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0839 0.1186 -0.1091 77. (0.00045) RY*( 5) C 3 s( 13.51%)p 1.90( 25.73%)d 4.50( 60.76%) 0.0000 -0.0016 0.1405 0.3383 0.0303 0.0091 -0.1016 -0.2323 -0.2277 0.0021 -0.0828 0.2997 0.2108 0.0000 0.0000 0.0000 0.0000 0.2240 -0.2053 0.0000 0.0000 0.0000 0.0000 0.2570 -0.6663 -0.0678 0.0247 78. (0.00040) RY*( 6) C 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0143 -0.0319 0.0239 0.0000 0.0000 -0.4541 -0.4416 0.6865 0.3544 0.0000 0.0000 0.0000 0.0000 79. (0.00014) RY*( 7) C 3 s( 11.17%)p 0.90( 10.06%)d 7.05( 78.77%) -0.0000 0.0210 0.2916 -0.1447 0.0727 0.0212 -0.0518 0.1863 -0.0031 0.0195 -0.0272 -0.2349 -0.0803 0.0000 0.0000 0.0000 0.0000 0.6326 0.0145 0.0000 0.0000 0.0000 0.0000 -0.0329 -0.0630 0.5544 -0.2737 80. (0.00009) RY*( 8) C 3 s( 22.43%)p 1.78( 39.93%)d 1.68( 37.65%) 81. (0.00006) RY*( 9) C 3 s( 45.36%)p 0.53( 24.16%)d 0.67( 30.48%) 82. (0.00004) RY*(10) C 3 s( 1.09%)p37.86( 41.13%)d53.19( 57.78%) 83. (0.00003) RY*(11) C 3 s( 0.00%)p 1.00( 31.26%)d 2.20( 68.74%) 84. (0.00004) RY*(12) C 3 s( 12.88%)p 5.92( 76.20%)d 0.85( 10.92%) 85. (0.00001) RY*(13) C 3 s( 18.74%)p 2.99( 56.05%)d 1.35( 25.22%) 86. (0.00001) RY*(14) C 3 s( 7.32%)p 7.25( 53.02%)d 5.42( 39.66%) 87. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 5.99%)d15.68( 94.01%) 88. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 3.23%)d29.96( 96.77%) 89. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 90. (0.00001) RY*(18) C 3 s( 1.49%)p37.33( 55.57%)d28.85( 42.95%) 91. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 96.45%)d 0.04( 3.55%) 92. (0.00000) RY*(20) C 3 s( 90.27%)p 0.06( 5.02%)d 0.05( 4.71%) 93. (0.00001) RY*(21) C 3 s( 12.92%)p 0.74( 9.62%)d 5.99( 77.45%) 94. (0.00000) RY*(22) C 3 s( 6.54%)p 1.19( 7.78%)d13.10( 85.68%) 95. (0.00565) RY*( 1) C 4 s( 0.57%)p99.99( 91.21%)d14.46( 8.22%) 0.0000 -0.0218 0.0070 0.0717 -0.0042 -0.0241 0.8927 -0.0905 0.0390 0.0072 -0.3201 -0.0467 0.0117 0.0000 0.0000 0.0000 0.0000 -0.0512 0.1834 0.0000 0.0000 0.0000 0.0000 0.0223 -0.2104 0.0326 -0.0115 96. (0.00232) RY*( 2) C 4 s( 0.91%)p99.99( 93.80%)d 5.83( 5.29%) -0.0000 -0.0118 0.0877 -0.0196 0.0294 0.0111 0.2827 -0.0143 -0.0110 0.0270 0.9104 -0.0732 -0.1508 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0840 0.0000 0.0000 0.0000 0.0000 0.1917 -0.0733 0.0525 -0.0311 97. (0.00086) RY*( 3) C 4 s( 62.37%)p 0.08( 5.20%)d 0.52( 32.44%) 0.0000 0.0055 0.7738 0.1578 0.0093 0.0083 0.1254 0.1620 -0.0920 -0.0129 -0.0001 0.0241 0.0265 0.0000 0.0000 0.0000 0.0000 0.3534 -0.2219 0.0000 0.0000 0.0000 0.0000 -0.3185 0.2134 0.0312 -0.0477 98. (0.00085) RY*( 4) C 4 s( 0.00%)p 1.00( 78.84%)d 0.27( 21.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.8420 0.2752 0.0585 0.0000 0.0000 -0.4236 0.1255 0.0353 -0.1232 0.0000 0.0000 0.0000 0.0000 99. (0.00055) RY*( 5) C 4 s( 9.79%)p 4.46( 43.64%)d 4.76( 46.57%) 0.0000 0.0063 0.2901 0.1091 -0.0425 0.0107 -0.1422 0.0328 0.1081 -0.0127 0.0053 -0.4733 0.4232 0.0000 0.0000 0.0000 0.0000 -0.3716 0.5426 0.0000 0.0000 0.0000 0.0000 0.0144 0.1492 0.0825 -0.0622 100. (0.00037) RY*( 6) C 4 s( 0.00%)p 1.00( 3.31%)d29.17( 96.69%) 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 0.0086 0.1075 -0.0490 0.1382 0.0000 0.0000 0.1529 0.1655 0.7787 0.5565 0.0000 0.0000 0.0000 0.0000 101. (0.00036) RY*( 7) C 4 s( 20.14%)p 0.61( 12.33%)d 3.35( 67.53%) 0.0000 0.0036 0.4442 0.0521 0.0367 0.0122 -0.1955 0.0080 0.0863 -0.0219 -0.1555 0.2204 -0.0643 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0427 0.0000 0.0000 0.0000 0.0000 0.6547 -0.4948 0.0068 -0.0031 102. (0.00017) RY*( 8) C 4 s( 7.30%)p 3.90( 28.50%)d 8.80( 64.20%) 0.0000 -0.0211 -0.0715 0.2297 -0.1211 -0.0145 -0.0629 -0.0140 -0.2584 -0.0112 -0.0084 -0.4563 -0.0740 -0.0000 -0.0000 -0.0000 -0.0000 0.3807 0.1179 -0.0000 -0.0000 -0.0000 -0.0000 0.0400 -0.2114 -0.6131 0.2469 103. (0.00011) RY*( 9) C 4 s( 0.00%)p 1.00( 27.38%)d 2.65( 72.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 0.4484 -0.2242 0.1497 0.0000 0.0000 0.5099 -0.3431 -0.4236 0.4112 0.0000 0.0000 0.0000 0.0000 104. (0.00010) RY*(10) C 4 s( 5.81%)p 9.01( 52.35%)d 7.20( 41.84%) -0.0000 0.0251 -0.1056 0.1818 -0.1152 0.0034 -0.0555 0.1813 -0.3231 -0.0107 -0.1360 -0.4438 -0.4094 0.0000 0.0000 0.0000 0.0000 0.0735 -0.0845 0.0000 0.0000 0.0000 0.0000 0.1577 -0.0070 0.5549 -0.2703 105. (0.00006) RY*(11) C 4 s( 44.62%)p 0.44( 19.66%)d 0.80( 35.72%) 106. (0.00004) RY*(12) C 4 s( 4.23%)p 4.17( 17.63%)d18.47( 78.14%) 107. (0.00002) RY*(13) C 4 s( 9.72%)p 6.21( 60.36%)d 3.08( 29.92%) 108. (0.00001) RY*(14) C 4 s( 0.76%)p99.99( 87.49%)d15.48( 11.75%) 109. (0.00001) RY*(15) C 4 s( 44.11%)p 0.46( 20.26%)d 0.81( 35.64%) 110. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 2.91%)d33.40( 97.09%) 111. (0.00001) RY*(17) C 4 s( 0.27%)p99.99( 62.15%)d99.99( 37.58%) 112. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 10.97%)d 8.12( 89.03%) 113. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 95.72%)d 0.04( 4.28%) 114. (0.00000) RY*(20) C 4 s( 88.78%)p 0.06( 5.44%)d 0.07( 5.78%) 115. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 80.90%)d 0.24( 19.10%) 116. (0.00000) RY*(22) C 4 s( 0.77%)p 0.16( 0.12%)d99.99( 99.11%) 117. (0.00840) RY*( 1) C 5 s( 0.83%)p99.99( 95.30%)d 4.63( 3.86%) -0.0000 -0.0050 0.0782 -0.0469 0.0029 0.0011 0.7130 -0.0070 -0.0002 0.0199 -0.6647 -0.0432 -0.0231 -0.0000 0.0000 -0.0000 -0.0000 0.0523 -0.0499 -0.0000 -0.0000 0.0000 -0.0000 -0.0255 0.1786 0.0287 -0.0061 118. (0.00509) RY*( 2) C 5 s( 0.61%)p99.99( 86.58%)d21.12( 12.81%) -0.0000 -0.0023 0.0769 0.0113 -0.0050 -0.0132 -0.6280 0.1023 0.0136 0.0056 -0.6753 0.0667 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.1815 0.2215 -0.0000 -0.0000 0.0000 0.0000 0.0494 0.0736 0.1887 -0.0516 119. (0.00133) RY*( 3) C 5 s( 5.30%)p 4.02( 21.30%)d13.86( 73.41%) 0.0000 -0.0002 0.1885 -0.1280 0.0321 -0.0087 -0.2277 -0.1188 0.2281 -0.0048 -0.1358 -0.2272 0.1576 0.0000 -0.0000 0.0000 0.0000 0.7120 -0.4474 -0.0000 -0.0000 0.0000 0.0000 0.1508 -0.0643 0.0046 -0.0075 120. (0.00098) RY*( 4) C 5 s( 0.00%)p 1.00( 81.12%)d 0.23( 18.88%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0107 0.8718 0.1860 0.1285 0.0000 0.0000 0.2065 -0.0053 -0.1623 -0.3462 0.0000 0.0000 0.0000 0.0000 121. (0.00086) RY*( 5) C 5 s( 15.52%)p 0.62( 9.55%)d 4.83( 74.93%) 0.0000 0.0075 0.3544 0.1717 0.0097 0.0023 0.1438 0.0657 -0.2337 0.0043 0.0620 -0.0231 0.1071 -0.0000 -0.0000 -0.0000 -0.0000 -0.0718 0.1104 -0.0000 -0.0000 0.0000 0.0000 0.7478 -0.3263 0.2389 -0.0958 122. (0.00050) RY*( 6) C 5 s( 56.97%)p 0.17( 9.43%)d 0.59( 33.59%) 0.0000 0.0085 0.7524 0.0589 0.0094 0.0103 0.0074 0.0617 -0.0945 -0.0031 0.1643 -0.0193 -0.2325 -0.0000 -0.0000 -0.0000 -0.0000 0.1354 0.1636 -0.0000 -0.0000 0.0000 0.0000 -0.4380 0.1342 0.2590 -0.1179 123. (0.00046) RY*( 7) C 5 s( 0.00%)p 1.00( 5.04%)d18.84( 94.96%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0121 -0.1956 -0.1094 -0.0035 -0.0000 -0.0000 0.5665 0.6512 -0.4521 -0.0125 0.0000 0.0000 0.0000 0.0000 124. (0.00035) RY*( 8) C 5 s( 0.00%)p 1.00( 7.80%)d11.81( 92.20%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0005 0.2449 0.1343 0.0073 0.0000 0.0000 0.0410 0.5459 0.6886 0.3848 -0.0000 -0.0000 -0.0000 -0.0000 125. (0.00018) RY*( 9) C 5 s( 15.51%)p 0.59( 9.11%)d 4.86( 75.39%) -0.0000 -0.0224 0.3585 -0.0632 -0.1484 0.0007 -0.0363 0.2616 0.0276 0.0046 -0.0623 0.0795 0.1016 0.0000 0.0000 0.0000 0.0000 0.0126 0.1761 0.0000 0.0000 -0.0000 -0.0000 0.0839 -0.0205 -0.8319 0.1520 126. (0.00013) RY*(10) C 5 s( 9.57%)p 2.34( 22.39%)d 7.11( 68.04%) -0.0000 -0.0054 -0.1736 0.1856 0.1764 0.0154 0.0038 -0.0771 -0.3487 -0.0063 -0.1802 -0.2211 -0.1212 0.0000 0.0000 0.0000 0.0000 0.2577 0.2542 0.0000 0.0000 -0.0000 -0.0000 -0.3008 -0.6617 -0.1410 -0.0330 127. (0.00008) RY*(11) C 5 s( 21.64%)p 1.24( 26.75%)d 2.39( 51.61%) 128. (0.00006) RY*(12) C 5 s( 12.21%)p 5.70( 69.58%)d 1.49( 18.21%) 129. (0.00004) RY*(13) C 5 s( 37.89%)p 0.36( 13.61%)d 1.28( 48.50%) 130. (0.00003) RY*(14) C 5 s( 5.86%)p13.16( 77.14%)d 2.90( 16.99%) 131. (0.00004) RY*(15) C 5 s( 11.75%)p 6.47( 75.96%)d 1.05( 12.29%) 132. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) 133. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 134. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 6.87%)d13.57( 93.13%) 135. (0.00000) RY*(19) C 5 s( 9.43%)p 8.11( 76.50%)d 1.49( 14.07%) 136. (0.00000) RY*(20) C 5 s( 89.85%)p 0.07( 6.38%)d 0.04( 3.78%) 137. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 138. (0.00000) RY*(22) C 5 s( 7.14%)p 0.07( 0.52%)d12.93( 92.34%) 139. (0.00632) RY*( 1) C 6 s( 0.05%)p99.99( 92.18%)d99.99( 7.77%) -0.0000 0.0194 0.0081 -0.0022 -0.0067 -0.0208 0.5914 -0.0856 0.0144 -0.0191 0.7507 -0.0126 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0595 0.2715 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0094 -0.0019 -0.0113 140. (0.00207) RY*( 2) C 6 s( 0.06%)p99.99( 95.57%)d71.93( 4.36%) -0.0000 -0.0114 -0.0005 -0.0153 0.0156 -0.0240 -0.7204 0.1257 0.0507 0.0265 0.6154 -0.1345 -0.1430 -0.0000 -0.0000 -0.0000 -0.0000 0.1170 -0.0728 -0.0000 -0.0000 -0.0000 -0.0000 -0.0233 0.1058 0.1015 -0.0513 141. (0.00092) RY*( 3) C 6 s( 0.00%)p 1.00( 86.72%)d 0.15( 13.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 0.9105 0.1653 0.1035 0.0000 0.0000 0.2793 -0.0670 0.2077 -0.0848 0.0000 0.0000 0.0000 0.0000 142. (0.00089) RY*( 4) C 6 s( 40.62%)p 0.12( 4.80%)d 1.34( 54.58%) -0.0000 0.0033 0.6357 0.0089 0.0451 -0.0059 -0.1912 -0.0273 0.0228 -0.0071 -0.0600 0.0648 0.0477 0.0000 0.0000 0.0000 0.0000 -0.5855 0.4293 0.0000 0.0000 0.0000 0.0000 -0.0555 0.0204 0.0835 -0.0910 143. (0.00066) RY*( 5) C 6 s( 15.64%)p 2.82( 44.19%)d 2.57( 40.16%) -0.0000 0.0096 0.3950 0.0051 0.0182 0.0019 0.1961 0.2308 -0.1924 -0.0240 -0.0235 -0.4660 0.3080 -0.0000 -0.0000 -0.0000 -0.0000 0.2245 -0.2382 -0.0000 -0.0000 -0.0000 -0.0000 -0.2104 0.4636 0.1532 -0.1089 144. (0.00041) RY*( 6) C 6 s( 0.00%)p 1.00( 1.83%)d53.55( 98.17%) 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 -0.0091 0.0427 -0.0368 0.1228 0.0000 0.0000 -0.5672 -0.3596 0.5974 0.4169 0.0000 0.0000 0.0000 0.0000 145. (0.00024) RY*( 7) C 6 s( 6.61%)p 8.38( 55.35%)d 5.76( 38.05%) -0.0000 0.0120 0.2462 -0.0716 -0.0120 0.0052 0.0499 -0.1977 0.5977 -0.0201 -0.0608 -0.3854 -0.0443 -0.0000 -0.0000 -0.0000 -0.0000 0.1653 -0.0640 -0.0000 -0.0000 -0.0000 -0.0000 0.5487 -0.1665 0.1262 -0.0657 146. (0.00017) RY*( 8) C 6 s( 32.02%)p 0.64( 20.64%)d 1.48( 47.34%) 0.0000 -0.0191 -0.1314 0.5482 -0.0446 0.0174 0.0108 0.3240 0.2395 0.0041 0.0274 -0.2041 0.0349 0.0000 0.0000 0.0000 0.0000 -0.3329 -0.0792 0.0000 0.0000 0.0000 0.0000 0.1398 0.2076 -0.5172 0.1619 147. (0.00013) RY*( 9) C 6 s( 0.00%)p 1.00( 29.89%)d 2.35( 70.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 -0.3461 0.3972 -0.1459 0.0000 0.0000 0.3213 -0.1451 0.6114 -0.4506 0.0000 0.0000 0.0000 0.0000 148. (0.00008) RY*(10) C 6 s( 39.47%)p 1.05( 41.45%)d 0.48( 19.08%) 149. (0.00004) RY*(11) C 6 s( 13.29%)p 4.59( 61.00%)d 1.93( 25.71%) 150. (0.00005) RY*(12) C 6 s( 29.57%)p 0.46( 13.63%)d 1.92( 56.80%) 151. (0.00003) RY*(13) C 6 s( 6.35%)p 7.46( 47.38%)d 7.28( 46.27%) 152. (0.00001) RY*(14) C 6 s( 13.87%)p 0.68( 9.38%)d 5.53( 76.75%) 153. (0.00001) RY*(15) C 6 s( 8.19%)p 7.45( 61.01%)d 3.76( 30.80%) 154. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 155. (0.00001) RY*(17) C 6 s( 3.27%)p14.33( 46.85%)d15.26( 49.88%) 156. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 9.98%)d 9.02( 90.02%) 157. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 73.63%)d 0.36( 26.37%) 158. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 97.66%)d 0.02( 2.34%) 159. (0.00000) RY*(21) C 6 s( 90.28%)p 0.07( 6.17%)d 0.04( 3.55%) 160. (0.00000) RY*(22) C 6 s( 0.84%)p 0.61( 0.51%)d99.99( 98.64%) 161. (0.00079) RY*( 1) H 7 s( 99.87%)p 0.00( 0.13%) -0.0009 0.9993 0.0035 0.0142 0.0337 0.0000 162. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 163. (0.00016) RY*( 3) H 7 s( 83.77%)p 0.19( 16.23%) 0.0077 -0.0152 0.9151 0.3427 0.2118 0.0000 164. (0.00004) RY*( 4) H 7 s( 4.05%)p23.70( 95.95%) 165. (0.00005) RY*( 5) H 7 s( 12.36%)p 7.09( 87.64%) 166. (0.00684) RY*( 1) C 8 s( 1.12%)p81.58( 91.76%)d 6.32( 7.11%) -0.0000 0.0002 0.1057 -0.0088 0.0009 -0.0154 0.8754 0.0610 -0.0057 -0.0191 0.3750 0.0683 0.0414 -0.0000 -0.0000 0.0000 -0.0000 -0.0110 0.2416 0.0000 0.0000 0.0000 -0.0000 0.0008 0.1059 0.0241 -0.0292 167. (0.00326) RY*( 2) C 8 s( 12.10%)p 6.81( 82.44%)d 0.45( 5.46%) -0.0000 0.0257 0.3467 0.0036 -0.0118 -0.0381 -0.4341 -0.0022 0.1544 0.0196 0.7806 -0.0056 -0.0301 0.0000 0.0000 -0.0000 0.0000 -0.1022 0.1821 -0.0000 -0.0000 -0.0000 0.0000 0.0761 0.0669 0.0017 -0.0266 168. (0.00080) RY*( 3) C 8 s( 0.00%)p 1.00( 51.79%)d 0.93( 48.21%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0265 0.7136 0.0619 0.0645 0.0000 0.0000 -0.2582 -0.1497 0.6258 0.0378 0.0000 0.0000 0.0000 -0.0000 169. (0.00070) RY*( 4) C 8 s( 29.30%)p 1.08( 31.71%)d 1.33( 38.98%) -0.0000 0.0006 0.5283 0.1148 0.0265 -0.0232 0.1002 0.3424 0.1629 -0.0010 -0.1580 -0.3234 -0.1823 0.0000 -0.0000 -0.0000 0.0000 0.0780 -0.0953 -0.0000 0.0000 -0.0000 0.0000 0.1129 -0.5565 0.1433 -0.1781 170. (0.00035) RY*( 5) C 8 s( 36.49%)p 0.71( 25.98%)d 1.03( 37.52%) -0.0000 -0.0079 0.5852 0.1473 -0.0257 -0.0078 -0.0320 -0.1272 0.0060 0.0002 -0.3772 0.0161 0.3162 0.0000 0.0000 -0.0000 0.0000 -0.3305 0.2950 -0.0000 -0.0000 0.0000 0.0000 -0.2735 0.3007 -0.1042 0.0536 171. (0.00027) RY*( 6) C 8 s( 17.72%)p 1.34( 23.68%)d 3.31( 58.60%) 0.0000 -0.0009 -0.2391 0.3461 0.0170 0.0211 0.0109 -0.3071 -0.0140 -0.0075 -0.0856 -0.1186 -0.3468 -0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.4152 0.0000 0.0000 -0.0000 -0.0000 0.3537 -0.1678 0.0556 -0.0851 172. (0.00016) RY*( 7) C 8 s( 20.36%)p 1.08( 21.94%)d 2.83( 57.71%) 0.0000 -0.0131 -0.2683 0.3499 -0.0950 0.0088 0.0237 0.2805 0.0735 0.0230 0.1742 -0.2859 0.1486 0.0000 0.0000 -0.0000 0.0000 -0.2316 -0.0622 -0.0000 -0.0000 0.0000 0.0000 -0.4066 -0.2360 -0.4683 0.2813 173. (0.00011) RY*( 8) C 8 s( 0.00%)p 1.00( 14.36%)d 5.96( 85.64%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.3061 -0.2092 0.0784 0.0000 0.0000 0.7742 -0.4792 -0.1252 -0.1080 -0.0000 -0.0000 -0.0000 0.0000 174. (0.00006) RY*( 9) C 8 s( 17.25%)p 2.32( 40.00%)d 2.48( 42.75%) 175. (0.00004) RY*(10) C 8 s( 8.51%)p 3.78( 32.13%)d 6.98( 59.36%) 176. (0.00002) RY*(11) C 8 s( 0.00%)p 1.00( 44.10%)d 1.27( 55.90%) 177. (0.00001) RY*(12) C 8 s( 11.73%)p 5.41( 63.49%)d 2.11( 24.78%) 178. (0.00002) RY*(13) C 8 s( 21.47%)p 0.56( 11.94%)d 3.10( 66.59%) 179. (0.00000) RY*(14) C 8 s( 17.82%)p 0.36( 6.35%)d 4.25( 75.82%) 180. (0.00000) RY*(15) C 8 s( 5.01%)p14.43( 72.27%)d 4.54( 22.72%) 181. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 9.30%)d 9.75( 90.70%) 182. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 77.29%)d 0.29( 22.71%) 183. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 3.83%)d25.08( 96.17%) 184. (0.00000) RY*(19) C 8 s( 3.78%)p23.53( 89.02%)d 1.90( 7.20%) 185. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 186. (0.00000) RY*(21) C 8 s( 93.21%)p 0.01( 0.58%)d 0.07( 6.20%) 187. (0.00000) RY*(22) C 8 s( 4.11%)p 1.69( 6.92%)d21.67( 88.98%) 188. (0.00355) RY*( 1) C 9 s( 1.84%)p50.05( 92.08%)d 3.30( 6.08%) 0.0000 -0.0027 0.1021 -0.0891 0.0054 0.0090 -0.2263 0.0641 -0.0243 0.0092 -0.9222 0.1140 -0.0366 -0.0000 -0.0000 -0.0000 -0.0000 0.0030 0.1582 -0.0000 -0.0000 -0.0000 -0.0000 0.0105 0.1871 0.0228 -0.0110 189. (0.00133) RY*( 2) C 9 s( 47.58%)p 1.02( 48.33%)d 0.09( 4.09%) -0.0000 0.0069 0.6878 0.0509 0.0009 0.0411 0.5951 -0.1660 -0.2752 -0.0162 -0.0564 0.1232 0.0747 0.0000 0.0000 0.0000 0.0000 -0.0351 0.1436 0.0000 0.0000 0.0000 0.0000 0.1096 -0.0802 0.0225 -0.0118 190. (0.00072) RY*( 3) C 9 s( 0.00%)p 1.00( 90.24%)d 0.11( 9.76%) 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 -0.0291 0.9351 0.0824 0.1426 0.0000 0.0000 0.0439 -0.1702 0.2383 -0.0995 0.0000 0.0000 0.0000 0.0000 191. (0.00024) RY*( 4) C 9 s( 27.36%)p 1.45( 39.62%)d 1.21( 33.02%) 0.0000 -0.0052 0.2842 0.4391 -0.0018 -0.0241 -0.4919 0.2223 -0.2447 0.0090 0.2088 -0.0244 0.0072 0.0000 0.0000 0.0000 0.0000 -0.3182 0.3607 0.0000 0.0000 0.0000 0.0000 0.1235 0.1256 -0.2250 0.1310 192. (0.00012) RY*( 5) C 9 s( 1.06%)p19.14( 20.31%)d74.12( 78.63%) 0.0000 0.0021 0.0693 0.0331 0.0686 -0.0201 -0.3157 -0.1547 0.0071 0.0148 -0.0533 0.2286 0.1540 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.2870 0.0000 0.0000 0.0000 0.0000 0.5637 -0.5424 0.1314 -0.2596 193. (0.00006) RY*( 6) C 9 s( 0.00%)p 1.00( 18.83%)d 4.31( 81.17%) 194. (0.00007) RY*( 7) C 9 s( 4.65%)p 7.06( 32.80%)d13.46( 62.55%) 195. (0.00002) RY*( 8) C 9 s( 11.61%)p 3.83( 44.44%)d 3.78( 43.94%) 196. (0.00003) RY*( 9) C 9 s( 5.48%)p13.25( 72.62%)d 3.99( 21.90%) 197. (0.00000) RY*(10) C 9 s( 74.17%)p 0.29( 21.23%)d 0.06( 4.60%) 198. (0.00000) RY*(11) C 9 s( 0.00%)p 1.00( 83.52%)d 0.20( 16.48%) 199. (0.00000) RY*(12) C 9 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 200. (0.00000) RY*(13) C 9 s( 7.49%)p 0.67( 5.05%)d11.68( 87.46%) 201. (0.00000) RY*(14) C 9 s( 97.97%)p 0.01( 0.91%)d 0.01( 1.12%) 202. (0.00000) RY*(15) C 9 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 203. (0.00000) RY*(16) C 9 s( 0.00%)p 1.00( 2.61%)d37.25( 97.39%) 204. (0.00001) RY*(17) C 9 s( 1.94%)p49.67( 96.21%)d 0.96( 1.86%) 205. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 5.35%)d17.68( 94.65%) 206. (0.00000) RY*(19) C 9 s( 10.69%)p 7.21( 77.11%)d 1.14( 12.20%) 207. (0.00000) RY*(20) C 9 s( 3.02%)p 0.17( 0.51%)d31.95( 96.47%) 208. (0.00000) RY*(21) C 9 s( 4.89%)p 8.85( 43.31%)d10.58( 51.80%) 209. (0.00000) RY*(22) C 9 s( 0.26%)p22.55( 5.80%)d99.99( 93.94%) 210. (0.00081) RY*( 1) H 10 s( 95.51%)p 0.05( 4.49%) -0.0020 0.9773 0.0040 0.1917 -0.0905 0.0000 211. (0.00024) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 212. (0.00014) RY*( 3) H 10 s( 88.93%)p 0.12( 11.07%) 0.0043 -0.0377 0.9422 0.2667 0.1990 0.0000 213. (0.00005) RY*( 4) H 10 s( 12.46%)p 7.02( 87.54%) 214. (0.00002) RY*( 5) H 10 s( 3.14%)p30.81( 96.86%) 215. (0.00091) RY*( 1) H 11 s( 97.50%)p 0.03( 2.50%) -0.0031 0.9874 -0.0071 0.1372 -0.0785 0.0000 216. (0.00023) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 217. (0.00015) RY*( 3) H 11 s( 65.04%)p 0.54( 34.96%) -0.0009 0.0936 0.8010 -0.3675 0.4631 0.0000 218. (0.00008) RY*( 4) H 11 s( 30.78%)p 2.25( 69.22%) 219. (0.00003) RY*( 5) H 11 s( 6.71%)p13.90( 93.29%) 220. (0.00095) RY*( 1) H 12 s( 99.96%)p 0.00( 0.04%) -0.0016 0.9998 0.0009 0.0204 -0.0006 0.0000 221. (0.00018) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 222. (0.00011) RY*( 3) H 12 s( 61.80%)p 0.62( 38.20%) 0.0075 -0.0011 0.7861 0.0407 0.6168 0.0000 223. (0.00006) RY*( 4) H 12 s( 38.12%)p 1.62( 61.88%) 224. (0.00005) RY*( 5) H 12 s( 0.17%)p99.99( 99.83%) 225. (0.00189) RY*( 1) H 13 s( 98.68%)p 0.01( 1.32%) 0.0020 0.9934 -0.0000 -0.0170 0.1137 0.0000 226. (0.00020) RY*( 2) H 13 s( 89.76%)p 0.11( 10.24%) 0.0040 -0.0045 0.9474 -0.3198 -0.0082 0.0000 227. (0.00019) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 228. (0.00007) RY*( 4) H 13 s( 6.92%)p13.45( 93.08%) 229. (0.00004) RY*( 5) H 13 s( 4.67%)p20.43( 95.33%) 230. (0.00058) RY*( 1) H 14 s( 99.33%)p 0.01( 0.67%) 0.0023 0.9967 0.0017 -0.0280 -0.0767 0.0000 231. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 232. (0.00016) RY*( 3) H 14 s( 97.18%)p 0.03( 2.82%) 0.0026 -0.0131 0.9857 -0.1357 -0.0988 0.0000 233. (0.00005) RY*( 4) H 14 s( 0.68%)p99.99( 99.32%) 234. (0.00004) RY*( 5) H 14 s( 2.85%)p34.06( 97.15%) 235. (0.00050) RY*( 1) H 15 s( 98.01%)p 0.02( 1.99%) 0.0033 0.9899 0.0102 0.0381 -0.1358 0.0000 236. (0.00021) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 237. (0.00016) RY*( 3) H 15 s( 94.97%)p 0.05( 5.03%) 0.0037 -0.0419 0.9736 0.0426 -0.2202 0.0000 238. (0.00005) RY*( 4) H 15 s( 0.01%)p 1.00( 99.99%) 239. (0.00003) RY*( 5) H 15 s( 7.05%)p13.18( 92.95%) 240. (0.00056) RY*( 1) H 16 s( 98.84%)p 0.01( 1.16%) 0.0027 0.9941 0.0076 0.0950 -0.0509 0.0000 241. (0.00020) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 242. (0.00016) RY*( 3) H 16 s( 92.21%)p 0.08( 7.79%) 0.0047 -0.0356 0.9596 0.2770 -0.0349 0.0000 243. (0.00005) RY*( 4) H 16 s( 0.20%)p99.99( 99.80%) 244. (0.00004) RY*( 5) H 16 s( 8.80%)p10.36( 91.20%) 245. (0.01633) BD*( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0001 -0.5981 0.0127 0.0004 0.0003 0.5590 0.0138 0.0121 0.0018 0.5712 -0.0428 0.0045 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0169 -0.0105 -0.0000 -0.0000 -0.0000 -0.0000 -0.0065 0.0015 0.0257 -0.0046 ( 50.09%) -0.7077* C 2 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) -0.0001 -0.5978 0.0119 0.0005 -0.0002 -0.6009 0.0423 0.0049 0.0003 -0.5273 -0.0160 0.0117 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0175 -0.0104 -0.0000 -0.0000 -0.0000 -0.0000 0.0038 -0.0022 0.0261 -0.0050 246. (0.33011) BD*( 2) C 1 - C 2 ( 50.07%) 0.7076* C 1 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 0.0175 -0.0155 0.0020 0.0000 0.0000 -0.0154 -0.0054 -0.0011 -0.0039 0.0000 0.0000 0.0000 0.0000 ( 49.93%) -0.7066* C 2 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 0.0193 0.0163 0.0020 0.0000 0.0000 0.0022 0.0041 0.0155 0.0050 0.0000 0.0000 0.0000 0.0000 247. (0.01489) BD*( 1) C 1 - C 6 ( 50.18%) 0.7084* C 1 s( 35.77%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5980 -0.0110 -0.0002 0.0003 -0.1605 -0.0355 -0.0075 -0.0020 0.7830 -0.0277 0.0107 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0101 -0.0260 0.0046 ( 49.82%) -0.7059* C 6 s( 36.03%)p 1.77( 63.87%)d 0.00( 0.10%) 0.0000 0.5999 -0.0182 0.0003 -0.0001 0.2084 -0.0438 0.0021 -0.0010 -0.7702 0.0082 0.0116 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0089 -0.0248 0.0043 248. (0.01406) BD*( 1) C 1 - H 16 ( 39.65%) 0.6297* C 1 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0004 -0.5317 -0.0199 -0.0004 0.0000 -0.8119 -0.0161 0.0016 0.0019 0.2388 0.0041 -0.0009 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0087 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.0140 -0.0085 0.0065 0.0045 ( 60.35%) -0.7768* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 0.0197 -0.0056 -0.0000 249. (0.01654) BD*( 1) C 2 - C 3 ( 50.07%) 0.7076* C 2 s( 35.59%)p 1.81( 64.30%)d 0.00( 0.11%) 0.0000 0.5964 -0.0118 -0.0005 0.0002 -0.7736 0.0311 0.0103 -0.0004 0.2058 0.0332 -0.0084 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0113 0.0096 -0.0259 0.0048 ( 49.93%) -0.7066* C 3 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5973 -0.0133 -0.0016 -0.0005 0.7558 -0.0063 0.0117 0.0015 -0.2618 0.0438 0.0012 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0181 0.0062 -0.0254 0.0059 250. (0.01396) BD*( 1) C 2 - H 15 ( 39.68%) 0.6299* C 2 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.04%) -0.0004 0.5339 0.0197 0.0010 -0.0003 0.1920 0.0034 0.0002 -0.0005 -0.8228 -0.0152 -0.0016 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0074 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 -0.0148 -0.0092 -0.0065 -0.0046 ( 60.32%) -0.7767* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0048 0.0202 -0.0000 251. (0.01474) BD*( 1) C 3 - C 4 ( 50.24%) 0.7088* C 3 s( 35.94%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5995 -0.0099 0.0011 0.0008 -0.2065 0.0435 0.0034 0.0018 0.7711 -0.0081 0.0125 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0073 -0.0251 0.0052 ( 49.76%) -0.7054* C 4 s( 36.21%)p 1.76( 63.69%)d 0.00( 0.10%) 0.0000 0.6014 -0.0196 0.0004 -0.0001 0.1633 0.0328 -0.0084 0.0017 -0.7800 0.0246 0.0078 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0095 -0.0230 0.0025 252. (0.30533) BD*( 2) C 3 - C 4 ( 49.83%) 0.7059* C 3 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 -0.0187 0.0175 -0.0012 -0.0000 -0.0000 -0.0058 0.0007 -0.0149 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.17%) -0.7083* C 4 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 -0.9994 -0.0137 -0.0270 -0.0018 -0.0000 -0.0000 -0.0121 -0.0021 0.0096 0.0066 -0.0000 -0.0000 -0.0000 -0.0000 253. (0.01407) BD*( 1) C 3 - H 14 ( 39.69%) 0.6300* C 3 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5310 0.0194 0.0003 -0.0003 -0.6190 -0.0118 -0.0005 0.0014 -0.5778 -0.0110 0.0014 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 0.0102 -0.0000 -0.0000 -0.0000 -0.0000 0.0022 0.0002 -0.0070 -0.0039 ( 60.31%) -0.7766* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0008 0.0154 0.0137 -0.0000 254. (0.02594) BD*( 1) C 4 - C 5 ( 51.01%) 0.7142* C 4 s( 35.55%)p 1.81( 64.34%)d 0.00( 0.11%) 0.0001 0.5962 -0.0021 0.0045 0.0011 0.5568 0.0145 -0.0101 0.0042 0.5766 -0.0218 -0.0066 0.0003 0.0000 0.0000 0.0000 0.0000 0.0177 0.0103 0.0000 0.0000 0.0000 0.0000 0.0060 -0.0019 -0.0251 0.0032 ( 48.99%) -0.7000* C 5 s( 33.98%)p 1.94( 65.96%)d 0.00( 0.06%) -0.0000 0.5829 -0.0010 0.0027 0.0006 -0.5998 0.0147 0.0052 -0.0019 -0.5473 -0.0077 0.0056 -0.0005 -0.0000 0.0000 -0.0000 0.0000 0.0072 0.0164 0.0000 -0.0000 -0.0000 -0.0000 -0.0008 0.0013 -0.0153 -0.0040 255. (0.01513) BD*( 1) C 4 - H 13 ( 39.81%) 0.6309* C 4 s( 28.10%)p 2.56( 71.84%)d 0.00( 0.06%) -0.0004 0.5298 0.0176 -0.0051 -0.0007 -0.8134 -0.0050 0.0091 0.0048 0.2379 0.0080 -0.0031 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0099 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 0.0152 0.0074 -0.0146 0.0011 ( 60.19%) -0.7758* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0012 0.0012 0.0162 -0.0041 -0.0000 256. (0.02195) BD*( 1) C 5 - C 6 ( 48.95%) 0.6996* C 5 s( 33.62%)p 1.97( 66.31%)d 0.00( 0.07%) 0.0000 -0.5798 0.0015 0.0021 0.0002 -0.7791 0.0083 0.0046 -0.0015 0.2362 0.0165 -0.0016 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0050 0.0091 -0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0130 0.0181 0.0029 ( 51.05%) -0.7145* C 6 s( 35.79%)p 1.79( 64.11%)d 0.00( 0.10%) -0.0001 -0.5982 0.0024 0.0008 -0.0015 0.7561 -0.0022 -0.0153 0.0021 -0.2615 0.0276 0.0030 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0047 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0160 -0.0081 0.0248 -0.0033 257. (0.36720) BD*( 2) C 5 - C 6 ( 49.72%) 0.7051* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0036 -0.0145 -0.0021 -0.0000 -0.0000 -0.0094 -0.0074 0.0092 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.28%) -0.7091* C 6 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 -0.0146 -0.0188 -0.0044 -0.0000 -0.0000 0.0166 0.0039 0.0031 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 258. (0.02783) BD*( 1) C 5 - C 8 ( 48.68%) 0.6977* C 5 s( 32.31%)p 2.09( 67.63%)d 0.00( 0.05%) -0.0000 -0.5684 -0.0001 0.0008 0.0006 0.1798 0.0079 -0.0007 -0.0008 -0.8024 -0.0078 0.0051 0.0021 0.0000 -0.0000 0.0000 -0.0000 0.0023 0.0062 -0.0000 0.0000 0.0000 0.0000 0.0093 0.0133 0.0141 0.0030 ( 51.32%) -0.7164* C 8 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.08%) -0.0001 -0.5845 -0.0023 -0.0011 -0.0021 -0.1355 0.0133 -0.0031 0.0041 0.7992 -0.0031 0.0150 -0.0020 0.0000 0.0000 -0.0000 0.0000 0.0021 0.0044 -0.0000 -0.0000 -0.0000 0.0000 0.0187 0.0052 0.0191 -0.0049 259. (0.01461) BD*( 1) C 6 - H 7 ( 39.81%) 0.6310* C 6 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0004 -0.5294 -0.0174 -0.0003 0.0013 -0.6189 -0.0037 -0.0017 0.0021 -0.5795 -0.0121 0.0002 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0137 -0.0117 -0.0000 -0.0000 -0.0000 -0.0000 0.0012 -0.0016 0.0088 0.0036 ( 60.19%) -0.7758* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0008 0.0154 0.0147 -0.0000 260. (0.00809) BD*( 1) C 8 - C 9 ( 48.70%) 0.6979* C 8 s( 39.19%)p 1.55( 60.73%)d 0.00( 0.08%) -0.0000 -0.6253 0.0304 0.0000 0.0009 0.7006 -0.0184 0.0074 0.0017 -0.3382 0.0405 -0.0005 0.0016 0.0000 0.0000 -0.0000 0.0000 0.0108 0.0075 -0.0000 -0.0000 -0.0000 0.0000 -0.0127 -0.0057 0.0201 -0.0059 ( 51.30%) -0.7162* C 9 s( 40.58%)p 1.46( 59.24%)d 0.00( 0.18%) -0.0002 -0.6364 0.0290 -0.0007 -0.0001 -0.6835 0.0333 0.0078 -0.0058 0.3521 -0.0054 -0.0040 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0259 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0183 -0.0013 0.0274 -0.0051 261. (0.06727) BD*( 2) C 8 - C 9 ( 50.51%) 0.7107* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0255 -0.0143 0.0038 0.0000 0.0000 -0.0165 -0.0059 0.0058 0.0023 0.0000 0.0000 0.0000 0.0000 ( 49.49%) -0.7035* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0318 0.0097 0.0002 0.0000 0.0000 0.0206 0.0020 -0.0093 -0.0021 0.0000 0.0000 0.0000 0.0000 262. (0.01749) BD*( 1) C 8 - H 12 ( 40.26%) 0.6345* C 8 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.06%) 0.0004 -0.5155 -0.0273 0.0010 0.0010 -0.6982 -0.0174 0.0009 0.0010 -0.4951 -0.0024 0.0029 -0.0014 0.0000 0.0000 -0.0000 0.0000 -0.0186 -0.0068 -0.0000 -0.0000 -0.0000 0.0000 -0.0085 -0.0006 0.0092 0.0024 ( 59.74%) -0.7729* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0004 0.0166 0.0116 -0.0000 263. (0.00734) BD*( 1) C 9 - H 10 ( 40.41%) 0.6357* C 9 s( 29.59%)p 2.38( 70.32%)d 0.00( 0.08%) 0.0003 -0.5439 -0.0114 -0.0020 -0.0003 0.0749 -0.0138 0.0026 -0.0011 -0.8351 -0.0014 -0.0012 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0052 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 0.0232 0.0049 0.0148 -0.0005 ( 59.59%) -0.7719* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0002 0.0022 0.0193 -0.0000 264. (0.01160) BD*( 1) C 9 - H 11 ( 40.89%) 0.6394* C 9 s( 29.80%)p 2.35( 70.11%)d 0.00( 0.09%) -0.0002 0.5457 0.0139 -0.0029 -0.0004 -0.7234 0.0166 0.0006 0.0027 -0.4211 -0.0125 0.0090 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0239 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0020 0.0065 -0.0152 0.0007 ( 59.11%) -0.7688* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0002 0.0145 0.0128 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 223.5 90.0 222.2 1.3 -- -- -- 2. BD ( 2) C 1 - C 2 90.0 223.5 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 103.4 90.0 105.0 1.6 90.0 282.4 1.0 5. BD ( 1) C 2 - C 3 90.0 162.9 -- -- -- 90.0 344.3 1.3 7. BD ( 1) C 3 - C 4 90.0 103.3 90.0 101.5 1.9 -- -- -- 8. BD ( 2) C 3 - C 4 90.0 103.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 2) C 5 - C 6 90.0 342.2 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - C 8 90.0 101.0 90.0 103.1 2.0 90.0 278.5 2.5 16. BD ( 1) C 8 - C 9 90.0 153.4 90.0 156.8 3.4 90.0 332.0 1.4 17. BD ( 2) C 8 - C 9 90.0 153.4 0.0 0.0 90.0 0.0 0.0 90.0 246. BD*( 2) C 1 - C 2 90.0 223.5 0.0 0.0 90.0 0.0 0.0 90.0 252. BD*( 2) C 3 - C 4 90.0 103.3 0.0 0.0 90.0 0.0 0.0 90.0 257. BD*( 2) C 5 - C 6 90.0 342.2 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 / 73. RY*( 1) C 3 1.23 1.92 0.044 1. BD ( 1) C 1 - C 2 / 74. RY*( 2) C 3 1.39 1.99 0.047 1. BD ( 1) C 1 - C 2 /139. RY*( 1) C 6 0.98 1.99 0.040 1. BD ( 1) C 1 - C 2 /140. RY*( 2) C 6 1.80 1.84 0.052 1. BD ( 1) C 1 - C 2 /247. BD*( 1) C 1 - C 6 2.86 1.27 0.054 1. BD ( 1) C 1 - C 2 /248. BD*( 1) C 1 - H 16 1.00 1.13 0.030 1. BD ( 1) C 1 - C 2 /249. BD*( 1) C 2 - C 3 2.71 1.27 0.052 1. BD ( 1) C 1 - C 2 /250. BD*( 1) C 2 - H 15 0.99 1.13 0.030 1. BD ( 1) C 1 - C 2 /253. BD*( 1) C 3 - H 14 2.52 1.13 0.048 1. BD ( 1) C 1 - C 2 /259. BD*( 1) C 6 - H 7 2.59 1.13 0.048 2. BD ( 2) C 1 - C 2 / 75. RY*( 3) C 3 1.44 0.71 0.031 2. BD ( 2) C 1 - C 2 /141. RY*( 3) C 6 1.32 0.69 0.030 2. BD ( 2) C 1 - C 2 /252. BD*( 2) C 3 - C 4 19.73 0.28 0.067 2. BD ( 2) C 1 - C 2 /257. BD*( 2) C 5 - C 6 19.91 0.28 0.068 3. BD ( 1) C 1 - C 6 / 51. RY*( 1) C 2 1.24 1.96 0.044 3. BD ( 1) C 1 - C 6 / 52. RY*( 2) C 2 1.34 2.04 0.047 3. BD ( 1) C 1 - C 6 /118. RY*( 2) C 5 2.37 2.01 0.062 3. BD ( 1) C 1 - C 6 /245. BD*( 1) C 1 - C 2 2.84 1.27 0.054 3. BD ( 1) C 1 - C 6 /248. BD*( 1) C 1 - H 16 0.98 1.13 0.030 3. BD ( 1) C 1 - C 6 /250. BD*( 1) C 2 - H 15 2.51 1.13 0.048 3. BD ( 1) C 1 - C 6 /256. BD*( 1) C 5 - C 6 3.20 1.26 0.057 3. BD ( 1) C 1 - C 6 /258. BD*( 1) C 5 - C 8 3.45 1.18 0.057 3. BD ( 1) C 1 - C 6 /259. BD*( 1) C 6 - H 7 1.02 1.13 0.030 4. BD ( 1) C 1 - H 16 / 51. RY*( 1) C 2 1.47 1.78 0.046 4. BD ( 1) C 1 - H 16 /139. RY*( 1) C 6 1.51 1.81 0.047 4. BD ( 1) C 1 - H 16 /143. RY*( 5) C 6 0.62 2.18 0.033 4. BD ( 1) C 1 - H 16 /245. BD*( 1) C 1 - C 2 0.60 1.09 0.023 4. BD ( 1) C 1 - H 16 /247. BD*( 1) C 1 - C 6 0.62 1.09 0.023 4. BD ( 1) C 1 - H 16 /249. BD*( 1) C 2 - C 3 3.75 1.08 0.057 4. BD ( 1) C 1 - H 16 /256. BD*( 1) C 5 - C 6 3.96 1.08 0.058 5. BD ( 1) C 2 - C 3 / 29. RY*( 1) C 1 1.27 1.95 0.045 5. BD ( 1) C 2 - C 3 / 30. RY*( 2) C 1 1.37 2.02 0.047 5. BD ( 1) C 2 - C 3 / 95. RY*( 1) C 4 1.05 2.03 0.041 5. BD ( 1) C 2 - C 3 / 96. RY*( 2) C 4 1.60 2.11 0.052 5. BD ( 1) C 2 - C 3 /245. BD*( 1) C 1 - C 2 2.71 1.27 0.052 5. BD ( 1) C 2 - C 3 /248. BD*( 1) C 1 - H 16 2.59 1.13 0.048 5. BD ( 1) C 2 - C 3 /250. BD*( 1) C 2 - H 15 0.95 1.13 0.029 5. BD ( 1) C 2 - C 3 /251. BD*( 1) C 3 - C 4 2.83 1.28 0.054 5. BD ( 1) C 2 - C 3 /253. BD*( 1) C 3 - H 14 0.96 1.13 0.029 5. BD ( 1) C 2 - C 3 /255. BD*( 1) C 4 - H 13 2.58 1.13 0.048 6. BD ( 1) C 2 - H 15 / 29. RY*( 1) C 1 1.53 1.77 0.047 6. BD ( 1) C 2 - H 15 / 73. RY*( 1) C 3 1.55 1.74 0.046 6. BD ( 1) C 2 - H 15 /245. BD*( 1) C 1 - C 2 0.61 1.09 0.023 6. BD ( 1) C 2 - H 15 /247. BD*( 1) C 1 - C 6 3.78 1.09 0.057 6. BD ( 1) C 2 - H 15 /249. BD*( 1) C 2 - C 3 0.57 1.09 0.022 6. BD ( 1) C 2 - H 15 /251. BD*( 1) C 3 - C 4 3.76 1.10 0.057 7. BD ( 1) C 3 - C 4 / 51. RY*( 1) C 2 1.30 1.97 0.045 7. BD ( 1) C 3 - C 4 / 52. RY*( 2) C 2 1.29 2.04 0.046 7. BD ( 1) C 3 - C 4 /117. RY*( 1) C 5 2.31 1.94 0.060 7. BD ( 1) C 3 - C 4 /249. BD*( 1) C 2 - C 3 2.80 1.27 0.053 7. BD ( 1) C 3 - C 4 /250. BD*( 1) C 2 - H 15 2.42 1.14 0.047 7. BD ( 1) C 3 - C 4 /253. BD*( 1) C 3 - H 14 0.96 1.14 0.030 7. BD ( 1) C 3 - C 4 /254. BD*( 1) C 4 - C 5 3.37 1.26 0.058 7. BD ( 1) C 3 - C 4 /255. BD*( 1) C 4 - H 13 1.07 1.14 0.031 7. BD ( 1) C 3 - C 4 /258. BD*( 1) C 5 - C 8 3.64 1.18 0.059 8. BD ( 2) C 3 - C 4 / 53. RY*( 3) C 2 1.21 0.69 0.028 8. BD ( 2) C 3 - C 4 /124. RY*( 8) C 5 0.59 2.52 0.037 8. BD ( 2) C 3 - C 4 /246. BD*( 2) C 1 - C 2 19.79 0.28 0.067 8. BD ( 2) C 3 - C 4 /257. BD*( 2) C 5 - C 6 19.72 0.29 0.068 9. BD ( 1) C 3 - H 14 / 51. RY*( 1) C 2 1.42 1.78 0.045 9. BD ( 1) C 3 - H 14 / 95. RY*( 1) C 4 1.68 1.85 0.050 9. BD ( 1) C 3 - H 14 / 99. RY*( 5) C 4 0.53 2.34 0.032 9. BD ( 1) C 3 - H 14 /245. BD*( 1) C 1 - C 2 3.72 1.09 0.057 9. BD ( 1) C 3 - H 14 /249. BD*( 1) C 2 - C 3 0.54 1.08 0.022 9. BD ( 1) C 3 - H 14 /251. BD*( 1) C 3 - C 4 0.64 1.10 0.024 9. BD ( 1) C 3 - H 14 /254. BD*( 1) C 4 - C 5 4.05 1.08 0.059 9. BD ( 1) C 3 - H 14 /255. BD*( 1) C 4 - H 13 0.53 0.95 0.020 10. BD ( 1) C 4 - C 5 / 73. RY*( 1) C 3 1.45 1.91 0.047 10. BD ( 1) C 4 - C 5 / 74. RY*( 2) C 3 1.41 1.98 0.048 10. BD ( 1) C 4 - C 5 /119. RY*( 3) C 5 0.52 3.33 0.037 10. BD ( 1) C 4 - C 5 /139. RY*( 1) C 6 1.04 1.98 0.041 10. BD ( 1) C 4 - C 5 /166. RY*( 1) C 8 1.51 1.87 0.048 10. BD ( 1) C 4 - C 5 /251. BD*( 1) C 3 - C 4 3.11 1.27 0.056 10. BD ( 1) C 4 - C 5 /253. BD*( 1) C 3 - H 14 2.24 1.12 0.045 10. BD ( 1) C 4 - C 5 /255. BD*( 1) C 4 - H 13 0.98 1.12 0.030 10. BD ( 1) C 4 - C 5 /256. BD*( 1) C 5 - C 6 3.54 1.25 0.060 10. BD ( 1) C 4 - C 5 /258. BD*( 1) C 5 - C 8 2.66 1.17 0.050 10. BD ( 1) C 4 - C 5 /259. BD*( 1) C 6 - H 7 2.47 1.12 0.047 10. BD ( 1) C 4 - C 5 /262. BD*( 1) C 8 - H 12 1.30 1.12 0.034 11. BD ( 1) C 4 - H 13 / 73. RY*( 1) C 3 0.97 1.74 0.037 11. BD ( 1) C 4 - H 13 /117. RY*( 1) C 5 0.81 1.75 0.034 11. BD ( 1) C 4 - H 13 /118. RY*( 2) C 5 0.66 1.82 0.031 11. BD ( 1) C 4 - H 13 /249. BD*( 1) C 2 - C 3 3.86 1.09 0.058 11. BD ( 1) C 4 - H 13 /251. BD*( 1) C 3 - C 4 0.70 1.10 0.025 11. BD ( 1) C 4 - H 13 /253. BD*( 1) C 3 - H 14 0.53 0.95 0.020 11. BD ( 1) C 4 - H 13 /254. BD*( 1) C 4 - C 5 0.75 1.08 0.025 11. BD ( 1) C 4 - H 13 /256. BD*( 1) C 5 - C 6 4.15 1.08 0.060 12. BD ( 1) C 5 - C 6 / 29. RY*( 1) C 1 1.51 1.95 0.049 12. BD ( 1) C 5 - C 6 / 30. RY*( 2) C 1 1.43 2.01 0.048 12. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 4 0.87 2.02 0.038 12. BD ( 1) C 5 - C 6 /166. RY*( 1) C 8 1.56 1.87 0.048 12. BD ( 1) C 5 - C 6 /247. BD*( 1) C 1 - C 6 2.94 1.26 0.055 12. BD ( 1) C 5 - C 6 /248. BD*( 1) C 1 - H 16 2.24 1.12 0.045 12. BD ( 1) C 5 - C 6 /254. BD*( 1) C 4 - C 5 3.52 1.25 0.059 12. BD ( 1) C 5 - C 6 /255. BD*( 1) C 4 - H 13 2.63 1.12 0.049 12. BD ( 1) C 5 - C 6 /258. BD*( 1) C 5 - C 8 2.31 1.17 0.046 12. BD ( 1) C 5 - C 6 /259. BD*( 1) C 6 - H 7 0.96 1.12 0.029 12. BD ( 1) C 5 - C 6 /260. BD*( 1) C 8 - C 9 2.09 1.33 0.047 13. BD ( 2) C 5 - C 6 / 31. RY*( 3) C 1 0.94 0.71 0.025 13. BD ( 2) C 5 - C 6 / 98. RY*( 4) C 4 1.59 0.74 0.034 13. BD ( 2) C 5 - C 6 /168. RY*( 3) C 8 0.83 1.56 0.036 13. BD ( 2) C 5 - C 6 /246. BD*( 2) C 1 - C 2 20.68 0.28 0.068 13. BD ( 2) C 5 - C 6 /252. BD*( 2) C 3 - C 4 19.13 0.28 0.066 13. BD ( 2) C 5 - C 6 /261. BD*( 2) C 8 - C 9 14.88 0.29 0.063 14. BD ( 1) C 5 - C 8 / 95. RY*( 1) C 4 1.08 1.98 0.042 14. BD ( 1) C 5 - C 8 /139. RY*( 1) C 6 1.62 1.95 0.050 14. BD ( 1) C 5 - C 8 /188. RY*( 1) C 9 1.32 1.70 0.042 14. BD ( 1) C 5 - C 8 /189. RY*( 2) C 9 1.14 2.37 0.047 14. BD ( 1) C 5 - C 8 /247. BD*( 1) C 1 - C 6 2.33 1.23 0.048 14. BD ( 1) C 5 - C 8 /251. BD*( 1) C 3 - C 4 2.05 1.23 0.045 14. BD ( 1) C 5 - C 8 /254. BD*( 1) C 4 - C 5 2.66 1.22 0.051 14. BD ( 1) C 5 - C 8 /256. BD*( 1) C 5 - C 6 2.44 1.22 0.049 14. BD ( 1) C 5 - C 8 /260. BD*( 1) C 8 - C 9 3.00 1.30 0.056 14. BD ( 1) C 5 - C 8 /263. BD*( 1) C 9 - H 10 1.96 1.09 0.041 15. BD ( 1) C 6 - H 7 / 29. RY*( 1) C 1 1.31 1.77 0.043 15. BD ( 1) C 6 - H 7 /117. RY*( 1) C 5 1.41 1.75 0.045 15. BD ( 1) C 6 - H 7 /119. RY*( 3) C 5 0.75 3.16 0.044 15. BD ( 1) C 6 - H 7 /245. BD*( 1) C 1 - C 2 3.78 1.09 0.057 15. BD ( 1) C 6 - H 7 /247. BD*( 1) C 1 - C 6 0.64 1.09 0.024 15. BD ( 1) C 6 - H 7 /248. BD*( 1) C 1 - H 16 0.51 0.95 0.020 15. BD ( 1) C 6 - H 7 /254. BD*( 1) C 4 - C 5 4.35 1.08 0.061 15. BD ( 1) C 6 - H 7 /256. BD*( 1) C 5 - C 6 0.67 1.08 0.024 16. BD ( 1) C 8 - C 9 /117. RY*( 1) C 5 0.90 1.99 0.038 16. BD ( 1) C 8 - C 9 /118. RY*( 2) C 5 1.89 2.06 0.056 16. BD ( 1) C 8 - C 9 /256. BD*( 1) C 5 - C 6 1.97 1.32 0.045 16. BD ( 1) C 8 - C 9 /258. BD*( 1) C 5 - C 8 3.06 1.23 0.055 16. BD ( 1) C 8 - C 9 /262. BD*( 1) C 8 - H 12 1.32 1.18 0.035 16. BD ( 1) C 8 - C 9 /263. BD*( 1) C 9 - H 10 0.98 1.18 0.030 16. BD ( 1) C 8 - C 9 /264. BD*( 1) C 9 - H 11 0.88 1.18 0.029 17. BD ( 2) C 8 - C 9 /120. RY*( 4) C 5 1.08 1.17 0.032 17. BD ( 2) C 8 - C 9 /257. BD*( 2) C 5 - C 6 11.25 0.31 0.057 18. BD ( 1) C 8 - H 12 /117. RY*( 1) C 5 1.74 1.74 0.049 18. BD ( 1) C 8 - H 12 /188. RY*( 1) C 9 1.43 1.55 0.042 18. BD ( 1) C 8 - H 12 /189. RY*( 2) C 9 0.98 2.23 0.042 18. BD ( 1) C 8 - H 12 /254. BD*( 1) C 4 - C 5 4.71 1.07 0.063 18. BD ( 1) C 8 - H 12 /260. BD*( 1) C 8 - C 9 1.04 1.15 0.031 18. BD ( 1) C 8 - H 12 /263. BD*( 1) C 9 - H 10 0.89 0.94 0.026 18. BD ( 1) C 8 - H 12 /264. BD*( 1) C 9 - H 11 5.13 0.94 0.062 19. BD ( 1) C 9 - H 10 /166. RY*( 1) C 8 2.11 1.70 0.054 19. BD ( 1) C 9 - H 10 /169. RY*( 4) C 8 0.82 1.89 0.035 19. BD ( 1) C 9 - H 10 /258. BD*( 1) C 5 - C 8 6.51 1.00 0.072 19. BD ( 1) C 9 - H 10 /260. BD*( 1) C 8 - C 9 1.18 1.16 0.033 19. BD ( 1) C 9 - H 10 /262. BD*( 1) C 8 - H 12 0.86 0.95 0.026 20. BD ( 1) C 9 - H 11 /167. RY*( 2) C 8 3.85 1.85 0.076 20. BD ( 1) C 9 - H 11 /260. BD*( 1) C 8 - C 9 0.96 1.17 0.030 20. BD ( 1) C 9 - H 11 /262. BD*( 1) C 8 - H 12 5.00 0.95 0.062 21. CR ( 1) C 1 / 52. RY*( 2) C 2 1.48 11.37 0.116 21. CR ( 1) C 1 /140. RY*( 2) C 6 1.31 11.17 0.108 21. CR ( 1) C 1 /249. BD*( 1) C 2 - C 3 0.69 10.60 0.077 21. CR ( 1) C 1 /256. BD*( 1) C 5 - C 6 0.78 10.59 0.081 22. CR ( 1) C 2 / 30. RY*( 2) C 1 1.42 11.35 0.113 22. CR ( 1) C 2 / 74. RY*( 2) C 3 1.38 11.32 0.112 22. CR ( 1) C 2 /247. BD*( 1) C 1 - C 6 0.72 10.61 0.078 22. CR ( 1) C 2 /251. BD*( 1) C 3 - C 4 0.72 10.61 0.078 23. CR ( 1) C 3 / 52. RY*( 2) C 2 1.49 11.37 0.116 23. CR ( 1) C 3 / 96. RY*( 2) C 4 1.18 11.44 0.104 23. CR ( 1) C 3 /245. BD*( 1) C 1 - C 2 0.68 10.61 0.076 23. CR ( 1) C 3 /254. BD*( 1) C 4 - C 5 0.79 10.59 0.082 24. CR ( 1) C 4 / 74. RY*( 2) C 3 1.70 11.32 0.124 24. CR ( 1) C 4 /118. RY*( 2) C 5 2.15 11.33 0.139 24. CR ( 1) C 4 /249. BD*( 1) C 2 - C 3 0.76 10.60 0.080 24. CR ( 1) C 4 /256. BD*( 1) C 5 - C 6 0.75 10.59 0.080 24. CR ( 1) C 4 /258. BD*( 1) C 5 - C 8 0.93 10.51 0.089 25. CR ( 1) C 5 / 96. RY*( 2) C 4 1.25 11.45 0.107 25. CR ( 1) C 5 /140. RY*( 2) C 6 1.38 11.17 0.111 25. CR ( 1) C 5 /167. RY*( 2) C 8 0.64 11.37 0.076 25. CR ( 1) C 5 /247. BD*( 1) C 1 - C 6 0.70 10.61 0.077 25. CR ( 1) C 5 /251. BD*( 1) C 3 - C 4 0.67 10.62 0.076 25. CR ( 1) C 5 /260. BD*( 1) C 8 - C 9 0.76 10.68 0.081 26. CR ( 1) C 6 / 30. RY*( 2) C 1 1.61 11.35 0.121 26. CR ( 1) C 6 /117. RY*( 1) C 5 1.73 11.26 0.125 26. CR ( 1) C 6 /245. BD*( 1) C 1 - C 2 0.73 10.60 0.079 26. CR ( 1) C 6 /254. BD*( 1) C 4 - C 5 0.79 10.59 0.082 26. CR ( 1) C 6 /258. BD*( 1) C 5 - C 8 0.84 10.51 0.084 27. CR ( 1) C 8 /117. RY*( 1) C 5 0.83 11.27 0.086 27. CR ( 1) C 8 /189. RY*( 2) C 9 1.43 11.75 0.116 27. CR ( 1) C 8 /191. RY*( 4) C 9 0.61 11.06 0.073 27. CR ( 1) C 8 /254. BD*( 1) C 4 - C 5 0.79 10.60 0.082 27. CR ( 1) C 8 /256. BD*( 1) C 5 - C 6 0.57 10.60 0.070 27. CR ( 1) C 8 /260. BD*( 1) C 8 - C 9 0.60 10.68 0.072 27. CR ( 1) C 8 /264. BD*( 1) C 9 - H 11 0.53 10.46 0.066 28. CR ( 1) C 9 /166. RY*( 1) C 8 0.56 11.20 0.071 28. CR ( 1) C 9 /167. RY*( 2) C 8 2.40 11.36 0.147 28. CR ( 1) C 9 /215. RY*( 1) H 11 0.55 10.99 0.069 28. CR ( 1) C 9 /258. BD*( 1) C 5 - C 8 1.27 10.51 0.104 246. BD*( 2) C 1 - C 2 / 31. RY*( 3) C 1 2.51 0.43 0.072 246. BD*( 2) C 1 - C 2 / 42. RY*( 14) C 1 0.74 0.42 0.039 246. BD*( 2) C 1 - C 2 / 53. RY*( 3) C 2 2.57 0.41 0.071 246. BD*( 2) C 1 - C 2 / 70. RY*( 20) C 2 0.60 0.37 0.033 252. BD*( 2) C 3 - C 4 / 75. RY*( 3) C 3 1.73 0.42 0.062 252. BD*( 2) C 3 - C 4 / 98. RY*( 4) C 4 1.57 0.46 0.061 257. BD*( 2) C 5 - C 6 / 98. RY*( 4) C 4 0.67 0.46 0.036 257. BD*( 2) C 5 - C 6 /123. RY*( 7) C 5 0.51 2.27 0.071 257. BD*( 2) C 5 - C 6 /132. RY*( 16) C 5 0.53 0.41 0.031 257. BD*( 2) C 5 - C 6 /141. RY*( 3) C 6 3.16 0.41 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8) 1. BD ( 1) C 1 - C 2 1.97873 -0.69983 247(g),249(g),259(v),253(v) 140(v),74(v),73(v),248(g) 250(g),139(v) 2. BD ( 2) C 1 - C 2 1.66505 -0.25277 257(v),252(v),75(v),141(v) 3. BD ( 1) C 1 - C 6 1.97846 -0.70009 258(v),256(g),245(g),250(v) 118(v),52(v),51(v),259(g) 248(g) 4. BD ( 1) C 1 - H 16 1.97925 -0.51671 256(v),249(v),139(v),51(v) 143(v),247(g),245(g) 5. BD ( 1) C 2 - C 3 1.97879 -0.69745 251(g),245(g),248(v),255(v) 96(v),30(v),29(v),95(v) 253(g),250(g) 6. BD ( 1) C 2 - H 15 1.97976 -0.51765 247(v),251(v),73(v),29(v) 245(g),249(g) 7. BD ( 1) C 3 - C 4 1.97820 -0.70151 258(v),254(g),249(g),250(v) 117(v),51(v),52(v),255(g) 253(g) 8. BD ( 2) C 3 - C 4 1.68119 -0.25363 257(v),246(v),53(v),124(v) 9. BD ( 1) C 3 - H 14 1.97929 -0.51628 254(v),245(v),95(v),51(v) 251(g),249(g),99(v),255(v) 10. BD ( 1) C 4 - C 5 1.97199 -0.68886 256(g),251(g),258(g),259(v) 253(v),166(v),73(v),74(v) 262(v),139(v),255(g),119(g) 11. BD ( 1) C 4 - H 13 1.97942 -0.51714 256(v),249(v),73(v),117(v) 254(g),251(g),118(v),253(v) 12. BD ( 1) C 5 - C 6 1.97313 -0.68920 254(g),247(g),255(v),258(g) 248(v),260(v),166(v),29(v) 30(v),259(g),95(v) 13. BD ( 2) C 5 - C 6 1.63218 -0.24813 246(v),252(v),261(v),98(v) 31(v),168(v) 14. BD ( 1) C 5 - C 8 1.97526 -0.65468 260(g),254(g),256(g),247(v) 251(v),263(v),139(v),188(v) 189(v),95(v) 15. BD ( 1) C 6 - H 7 1.97890 -0.51563 254(v),245(v),117(v),29(v) 119(v),256(g),247(g),248(v) 16. BD ( 1) C 8 - C 9 1.98790 -0.75141 258(g),256(v),118(v),262(g) 263(g),117(v),264(g) 17. BD ( 2) C 8 - C 9 1.93974 -0.27502 257(v),120(v) 18. BD ( 1) C 8 - H 12 1.97254 -0.50727 264(v),254(v),117(v),188(v) 260(g),189(v),263(v) 19. BD ( 1) C 9 - H 10 1.98316 -0.51968 258(v),166(v),260(g),262(v) 169(v) 20. BD ( 1) C 9 - H 11 1.98310 -0.52399 262(v),167(v),260(g) 21. CR ( 1) C 1 1.99915 -10.03075 52(v),140(v),256(v),249(v) 22. CR ( 1) C 2 1.99915 -10.03135 30(v),74(v),247(v),251(v) 23. CR ( 1) C 3 1.99916 -10.03153 52(v),96(v),254(v),245(v) 24. CR ( 1) C 4 1.99905 -10.02888 118(v),74(v),258(v),249(v) 256(v) 25. CR ( 1) C 5 1.99899 -10.03928 140(v),96(v),260(v),247(v) 251(v),167(v) 26. CR ( 1) C 6 1.99908 -10.02940 117(v),30(v),258(v),254(v) 245(v) 27. CR ( 1) C 8 1.99913 -10.03567 189(v),117(v),254(v),191(v) 260(g),256(v),264(v) 28. CR ( 1) C 9 1.99919 -10.02673 167(v),258(v),166(v),215(v) 29. RY*( 1) C 1 0.00653 1.25654 30. RY*( 2) C 1 0.00222 1.32220 31. RY*( 3) C 1 0.00087 0.46255 32. RY*( 4) C 1 0.00068 1.78240 33. RY*( 5) C 1 0.00056 1.81842 34. RY*( 6) C 1 0.00038 3.00369 35. RY*( 7) C 1 0.00020 2.16592 36. RY*( 8) C 1 0.00011 1.64692 37. RY*( 9) C 1 0.00006 2.39169 38. RY*( 10) C 1 0.00006 1.32014 39. RY*( 11) C 1 0.00004 2.93417 40. RY*( 12) C 1 0.00001 2.20850 41. RY*( 13) C 1 0.00000 20.22840 42. RY*( 14) C 1 0.00000 0.45350 43. RY*( 15) C 1 0.00000 1.28246 44. RY*( 16) C 1 0.00000 2.92979 45. RY*( 17) C 1 0.00000 1.32117 46. RY*( 18) C 1 0.00000 1.43066 47. RY*( 19) C 1 0.00001 2.91387 48. RY*( 20) C 1 0.00001 2.94900 49. RY*( 21) C 1 0.00000 2.78868 50. RY*( 22) C 1 0.00000 3.30777 51. RY*( 1) C 2 0.00643 1.26439 52. RY*( 2) C 2 0.00217 1.33753 53. RY*( 3) C 2 0.00111 0.43873 54. RY*( 4) C 2 0.00068 1.41970 55. RY*( 5) C 2 0.00069 1.79005 56. RY*( 6) C 2 0.00036 3.05432 57. RY*( 7) C 2 0.00019 1.94009 58. RY*( 8) C 2 0.00012 1.52631 59. RY*( 9) C 2 0.00006 2.63081 60. RY*( 10) C 2 0.00005 2.10711 61. RY*( 11) C 2 0.00003 2.82865 62. RY*( 12) C 2 0.00000 2.79123 63. RY*( 13) C 2 0.00000 20.25481 64. RY*( 14) C 2 0.00001 3.01144 65. RY*( 15) C 2 0.00000 2.05786 66. RY*( 16) C 2 0.00000 1.41805 67. RY*( 17) C 2 0.00000 1.31550 68. RY*( 18) C 2 0.00000 2.92143 69. RY*( 19) C 2 0.00001 2.80373 70. RY*( 20) C 2 0.00000 0.39467 71. RY*( 21) C 2 0.00001 1.19940 72. RY*( 22) C 2 0.00000 3.42158 73. RY*( 1) C 3 0.00643 1.22370 74. RY*( 2) C 3 0.00217 1.29269 75. RY*( 3) C 3 0.00083 0.45599 76. RY*( 4) C 3 0.00072 1.86797 77. RY*( 5) C 3 0.00045 1.93966 78. RY*( 6) C 3 0.00040 2.83754 79. RY*( 7) C 3 0.00014 1.89451 80. RY*( 8) C 3 0.00009 4.20258 81. RY*( 9) C 3 0.00006 1.17810 82. RY*( 10) C 3 0.00004 3.60316 83. RY*( 11) C 3 0.00003 1.23781 84. RY*( 12) C 3 0.00004 1.39892 85. RY*( 13) C 3 0.00001 2.34109 86. RY*( 14) C 3 0.00001 1.28944 87. RY*( 15) C 3 0.00000 2.36651 88. RY*( 16) C 3 0.00000 2.17211 89. RY*( 17) C 3 0.00000 0.49164 90. RY*( 18) C 3 0.00001 2.37585 91. RY*( 19) C 3 0.00000 2.79544 92. RY*( 20) C 3 0.00000 19.12620 93. RY*( 21) C 3 0.00001 2.82467 94. RY*( 22) C 3 0.00000 3.09443 95. RY*( 1) C 4 0.00565 1.32950 96. RY*( 2) C 4 0.00232 1.41322 97. RY*( 3) C 4 0.00086 1.48617 98. RY*( 4) C 4 0.00085 0.49205 99. RY*( 5) C 4 0.00055 1.82768 100. RY*( 6) C 4 0.00037 2.76376 101. RY*( 7) C 4 0.00036 1.62222 102. RY*( 8) C 4 0.00017 2.18909 103. RY*( 9) C 4 0.00011 1.01969 104. RY*( 10) C 4 0.00010 2.03845 105. RY*( 11) C 4 0.00006 2.67393 106. RY*( 12) C 4 0.00004 3.55596 107. RY*( 13) C 4 0.00002 2.95346 108. RY*( 14) C 4 0.00001 0.97813 109. RY*( 15) C 4 0.00001 2.27277 110. RY*( 16) C 4 0.00000 3.19337 111. RY*( 17) C 4 0.00001 2.86603 112. RY*( 18) C 4 0.00000 1.66393 113. RY*( 19) C 4 0.00000 2.83082 114. RY*( 20) C 4 0.00000 19.32007 115. RY*( 21) C 4 0.00000 0.48938 116. RY*( 22) C 4 0.00000 3.76482 117. RY*( 1) C 5 0.00840 1.23520 118. RY*( 2) C 5 0.00509 1.30564 119. RY*( 3) C 5 0.00133 2.64091 120. RY*( 4) C 5 0.00098 0.89072 121. RY*( 5) C 5 0.00086 2.21438 122. RY*( 6) C 5 0.00050 1.43340 123. RY*( 7) C 5 0.00046 2.30225 124. RY*( 8) C 5 0.00035 2.26502 125. RY*( 9) C 5 0.00018 2.95470 126. RY*( 10) C 5 0.00013 3.12295 127. RY*( 11) C 5 0.00008 2.16578 128. RY*( 12) C 5 0.00006 3.05119 129. RY*( 13) C 5 0.00004 2.44278 130. RY*( 14) C 5 0.00003 2.11618 131. RY*( 15) C 5 0.00004 3.57658 132. RY*( 16) C 5 0.00000 0.44659 133. RY*( 17) C 5 0.00000 2.86201 134. RY*( 18) C 5 0.00000 2.51917 135. RY*( 19) C 5 0.00000 1.68374 136. RY*( 20) C 5 0.00000 18.09868 137. RY*( 21) C 5 0.00000 1.62022 138. RY*( 22) C 5 0.00000 3.45474 139. RY*( 1) C 6 0.00632 1.29469 140. RY*( 2) C 6 0.00207 1.13555 141. RY*( 3) C 6 0.00092 0.44200 142. RY*( 4) C 6 0.00089 1.81390 143. RY*( 5) C 6 0.00066 1.66699 144. RY*( 6) C 6 0.00041 2.72302 145. RY*( 7) C 6 0.00024 2.23483 146. RY*( 8) C 6 0.00017 2.11246 147. RY*( 9) C 6 0.00013 0.94387 148. RY*( 10) C 6 0.00008 1.22182 149. RY*( 11) C 6 0.00004 2.36969 150. RY*( 12) C 6 0.00005 2.23431 151. RY*( 13) C 6 0.00003 2.71251 152. RY*( 14) C 6 0.00001 3.10393 153. RY*( 15) C 6 0.00001 2.47686 154. RY*( 16) C 6 0.00000 2.38870 155. RY*( 17) C 6 0.00001 2.77747 156. RY*( 18) C 6 0.00000 2.55347 157. RY*( 19) C 6 0.00000 0.54580 158. RY*( 20) C 6 0.00000 2.83349 159. RY*( 21) C 6 0.00000 19.57040 160. RY*( 22) C 6 0.00000 3.53849 161. RY*( 1) H 7 0.00079 1.25644 162. RY*( 2) H 7 0.00019 1.93565 163. RY*( 3) H 7 0.00016 2.12799 164. RY*( 4) H 7 0.00004 2.62619 165. RY*( 5) H 7 0.00005 2.55593 166. RY*( 1) C 8 0.00684 1.17794 167. RY*( 2) C 8 0.00326 1.32914 168. RY*( 3) C 8 0.00080 1.30937 169. RY*( 4) C 8 0.00070 1.36928 170. RY*( 5) C 8 0.00035 2.03021 171. RY*( 6) C 8 0.00027 1.74014 172. RY*( 7) C 8 0.00016 2.07977 173. RY*( 8) C 8 0.00011 0.90792 174. RY*( 9) C 8 0.00006 1.70703 175. RY*( 10) C 8 0.00004 2.28783 176. RY*( 11) C 8 0.00002 1.05508 177. RY*( 12) C 8 0.00001 2.42813 178. RY*( 13) C 8 0.00002 2.74614 179. RY*( 14) C 8 0.00000 2.96856 180. RY*( 15) C 8 0.00000 1.21110 181. RY*( 16) C 8 0.00000 2.90599 182. RY*( 17) C 8 0.00000 0.65101 183. RY*( 18) C 8 0.00000 2.75642 184. RY*( 19) C 8 0.00000 2.91215 185. RY*( 20) C 8 0.00000 2.77386 186. RY*( 21) C 8 0.00000 20.35969 187. RY*( 22) C 8 0.00000 3.68385 188. RY*( 1) C 9 0.00355 1.04048 189. RY*( 2) C 9 0.00133 1.71903 190. RY*( 3) C 9 0.00072 0.44086 191. RY*( 4) C 9 0.00024 1.02321 192. RY*( 5) C 9 0.00012 1.64640 193. RY*( 6) C 9 0.00006 0.60557 194. RY*( 7) C 9 0.00007 1.74162 195. RY*( 8) C 9 0.00002 1.91569 196. RY*( 9) C 9 0.00003 1.63531 197. RY*( 10) C 9 0.00000 0.79718 198. RY*( 11) C 9 0.00000 0.68784 199. RY*( 12) C 9 0.00000 2.68762 200. RY*( 13) C 9 0.00000 1.97669 201. RY*( 14) C 9 0.00000 21.99642 202. RY*( 15) C 9 0.00000 1.68926 203. RY*( 16) C 9 0.00000 2.54585 204. RY*( 17) C 9 0.00001 0.62256 205. RY*( 18) C 9 0.00000 3.12837 206. RY*( 19) C 9 0.00000 2.99912 207. RY*( 20) C 9 0.00000 3.35632 208. RY*( 21) C 9 0.00000 2.02922 209. RY*( 22) C 9 0.00000 3.39770 210. RY*( 1) H 10 0.00081 0.81917 211. RY*( 2) H 10 0.00024 1.81902 212. RY*( 3) H 10 0.00014 2.15192 213. RY*( 4) H 10 0.00005 2.35825 214. RY*( 5) H 10 0.00002 2.66409 215. RY*( 1) H 11 0.00091 0.96330 216. RY*( 2) H 11 0.00023 1.83239 217. RY*( 3) H 11 0.00015 2.12812 218. RY*( 4) H 11 0.00008 2.33883 219. RY*( 5) H 11 0.00003 2.60992 220. RY*( 1) H 12 0.00095 1.18597 221. RY*( 2) H 12 0.00018 1.90031 222. RY*( 3) H 12 0.00011 2.26552 223. RY*( 4) H 12 0.00006 2.25972 224. RY*( 5) H 12 0.00005 2.78779 225. RY*( 1) H 13 0.00189 0.52258 226. RY*( 2) H 13 0.00020 2.37261 227. RY*( 3) H 13 0.00019 1.94175 228. RY*( 4) H 13 0.00007 2.68040 229. RY*( 5) H 13 0.00004 2.78533 230. RY*( 1) H 14 0.00058 1.14752 231. RY*( 2) H 14 0.00020 1.91680 232. RY*( 3) H 14 0.00016 2.05657 233. RY*( 4) H 14 0.00005 2.60054 234. RY*( 5) H 14 0.00004 2.73081 235. RY*( 1) H 15 0.00050 1.14341 236. RY*( 2) H 15 0.00021 1.91668 237. RY*( 3) H 15 0.00016 2.13585 238. RY*( 4) H 15 0.00005 2.54806 239. RY*( 5) H 15 0.00003 2.65653 240. RY*( 1) H 16 0.00056 1.15258 241. RY*( 2) H 16 0.00020 1.91693 242. RY*( 3) H 16 0.00016 2.14585 243. RY*( 4) H 16 0.00005 2.55346 244. RY*( 5) H 16 0.00004 2.65246 245. BD*( 1) C 1 - C 2 0.01633 0.57360 246. BD*( 2) C 1 - C 2 0.33011 0.02928 252(v),257(v),53(g),31(g) 42(g),70(g) 247. BD*( 1) C 1 - C 6 0.01489 0.57397 248. BD*( 1) C 1 - H 16 0.01406 0.43307 249. BD*( 1) C 2 - C 3 0.01654 0.56794 250. BD*( 1) C 2 - H 15 0.01396 0.43436 251. BD*( 1) C 3 - C 4 0.01474 0.58013 252. BD*( 2) C 3 - C 4 0.30533 0.03131 257(v),246(v),75(g),98(g) 261(r) 253. BD*( 1) C 3 - H 14 0.01407 0.43352 254. BD*( 1) C 4 - C 5 0.02594 0.56280 255. BD*( 1) C 4 - H 13 0.01513 0.43439 256. BD*( 1) C 5 - C 6 0.02195 0.56366 257. BD*( 2) C 5 - C 6 0.36720 0.03205 252(v),246(v),261(v),141(g) 98(v),132(g),123(g) 258. BD*( 1) C 5 - C 8 0.02783 0.47861 259. BD*( 1) C 6 - H 7 0.01461 0.42992 260. BD*( 1) C 8 - C 9 0.00809 0.64222 261. BD*( 2) C 8 - C 9 0.06727 0.03984 262. BD*( 1) C 8 - H 12 0.01749 0.43018 263. BD*( 1) C 9 - H 10 0.00734 0.43086 264. BD*( 1) C 9 - H 11 0.01160 0.42787 ------------------------------- Total Lewis 54.56893 ( 97.4445%) Valence non-Lewis 1.32448 ( 2.3651%) Rydberg non-Lewis 0.10660 ( 0.1904%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C8H8\BESSELMAN\05-Apr-202 4\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\C8H8 styrene Cs\\0,1\C\C,1,1.389748694\C,2,1.393912539,1,119.44 97357\C,3,1.386637821,2,120.4235801,1,0.,0\C,4,1.402309656,3,120.89778 68,2,0.,0\C,1,1.390044004,2,120.0259838,3,0.,0\H,6,1.084653386,1,119.6 477656,2,180.,0\C,5,1.470046303,6,118.8698984,1,180.,0\C,8,1.333369408 ,5,127.6447726,6,180.,0\H,9,1.082450263,8,120.740832,5,180.,0\H,9,1.08 3521542,8,122.8041081,5,0.,0\H,8,1.087256517,5,114.4560258,6,0.,0\H,4, 1.083065247,5,119.9267778,6,180.,0\H,3,1.08378548,4,119.6526094,5,180. ,0\H,2,1.0834168,1,120.3319665,6,180.,0\H,1,1.083643934,2,120.1569161, 3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-309.7392786\RMSD=3.7 07e-09\Dipole=-0.0789752,0.,0.0270712\Quadrupole=2.3195457,-5.0967975, 2.7772518,0.,0.1826942,0.\PG=CS [SG(C8H8)]\\@ The archive entry for this job was punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 2 minutes 53.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 54.5 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 13:01:08 2024.