Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125030/Gau-7837.inp" -scrdir="/scratch/webmo-13362/125030/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7838. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------- Biphenyl -------- 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 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 13 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.38868 B2 1.38868 B3 1.3872 B4 1.3956 B5 1.3872 B6 1.08367 B7 1.48277 B8 1.3956 B9 1.3872 B10 1.38868 B11 1.38868 B12 1.3872 B13 1.08367 B14 1.08303 B15 1.08259 B16 1.08303 B17 1.08367 B18 1.08367 B19 1.08303 B20 1.08259 B21 1.08303 A1 119.57257 A2 120.19432 A3 120.75512 A4 120.19432 A5 119.84147 A6 120.73572 A7 120.73572 A8 120.75512 A9 120.19432 A10 119.57257 A11 120.19432 A12 119.84147 A13 120.04944 A14 120.21372 A15 119.75474 A16 119.38745 A17 119.38745 A18 119.75474 A19 120.21372 A20 120.04944 D1 -0.01968 D2 0.03969 D3 -0.01968 D4 178.57755 D5 179.9802 D6 -139.50766 D7 179.9802 D8 0.03969 D9 -0.01968 D10 -0.01968 D11 178.57755 D12 179.53278 D13 179.98032 D14 -179.51409 D15 -178.56423 D16 -178.56423 D17 -179.51409 D18 179.98032 D19 179.53278 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 1.388682 3 6 0 1.207780 0.000000 2.074032 4 6 0 2.406296 -0.000412 1.375551 5 6 0 2.419011 0.000000 -0.019992 6 6 0 1.198989 0.000412 -0.697669 7 1 0 1.192469 -0.022924 -1.781071 8 6 0 3.700355 0.000000 -0.766162 9 6 0 4.775663 -0.779247 -0.336992 10 6 0 5.974460 -0.779865 -1.034989 11 6 0 6.119366 0.000000 -2.174836 12 6 0 5.056491 0.779865 -2.611350 13 6 0 3.857783 0.779247 -1.913198 14 1 0 3.039810 1.407540 -2.245637 15 1 0 5.163515 1.396807 -3.495025 16 1 0 7.054892 0.000000 -2.719625 17 1 0 6.795839 -1.396807 -0.691955 18 1 0 4.661105 -1.407540 0.538492 19 1 0 3.345347 0.022924 1.915908 20 1 0 1.216810 0.007645 3.156996 21 1 0 -0.935527 0.000000 1.933471 22 1 0 -0.937432 -0.007645 -0.542324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388682 0.000000 3 C 2.400071 1.388682 0.000000 4 C 2.771715 2.406332 1.387197 0.000000 5 C 2.419093 2.799281 2.419093 1.395601 0.000000 6 C 1.387197 2.406332 2.771715 2.399132 1.395601 7 H 2.143530 3.386716 3.855201 3.382033 2.146237 8 C 3.778840 4.282053 3.778840 2.502304 1.482772 9 C 4.850541 5.137327 4.376077 3.025440 2.502304 10 C 6.113392 6.494347 5.744166 4.376077 3.778840 11 C 6.494347 7.081334 6.494347 5.137327 4.282053 12 C 5.744166 6.494347 6.113392 4.850541 3.778840 13 C 4.376077 5.137327 4.850541 3.678390 2.502304 14 H 4.032927 4.942660 4.898677 3.936581 2.705560 15 H 6.389691 7.243172 6.972324 5.768621 4.643191 16 H 7.560943 8.163926 7.560943 6.195152 5.364645 17 H 6.972324 7.243172 6.389691 5.049018 4.643191 18 H 4.898677 4.942660 4.032927 2.786546 2.705560 19 H 3.855201 3.386716 2.143530 1.083673 2.146237 20 H 3.383387 2.146537 1.083029 2.142076 3.396851 21 H 2.147911 1.082592 2.147911 3.388075 3.881873 22 H 1.083029 2.146537 3.383387 3.854713 3.396851 6 7 8 9 10 6 C 0.000000 7 H 1.083673 0.000000 8 C 2.502304 2.705560 0.000000 9 C 3.678390 3.936581 1.395601 0.000000 10 C 4.850541 4.898677 2.419093 1.387197 0.000000 11 C 5.137327 4.942660 2.799281 2.406332 1.388682 12 C 4.376077 4.032927 2.419093 2.771715 2.400071 13 C 3.025440 2.786546 1.395601 2.399132 2.771715 14 H 2.786546 2.382167 2.146237 3.382033 3.855201 15 H 5.049018 4.552195 3.396851 3.854713 3.383387 16 H 6.195152 5.937122 3.881873 3.388075 2.147911 17 H 5.768621 5.871242 3.396851 2.142076 1.083029 18 H 3.936581 4.396472 2.146237 1.083673 2.143530 19 H 3.382033 4.278393 2.705560 2.786546 4.032927 20 H 3.854713 4.938222 4.643191 5.049018 6.389691 21 H 3.388075 4.280971 5.364645 6.195152 7.560943 22 H 2.142076 2.463982 4.643191 5.768621 6.972324 11 12 13 14 15 11 C 0.000000 12 C 1.388682 0.000000 13 C 2.406332 1.387197 0.000000 14 H 3.386716 2.143530 1.083673 0.000000 15 H 2.146537 1.083029 2.142076 2.463982 0.000000 16 H 1.082592 2.147911 3.388075 4.280971 2.475807 17 H 2.146537 3.383387 3.854713 4.938222 4.280883 18 H 3.386716 3.855201 3.382033 4.278393 4.938222 19 H 4.942660 4.898677 3.936581 4.396472 5.871242 20 H 7.243172 6.972324 5.768621 5.871242 7.858475 21 H 8.163926 7.560943 6.195152 5.937122 8.283595 22 H 7.243172 6.389691 5.049018 4.552195 6.921884 16 17 18 19 20 16 H 0.000000 17 H 2.475807 0.000000 18 H 4.280971 2.463982 0.000000 19 H 5.937122 4.552195 2.382167 0.000000 20 H 8.283595 6.921884 4.552195 2.463982 0.000000 21 H 9.246518 8.283595 5.937122 4.280971 2.475807 22 H 8.283595 7.858475 5.871242 4.938222 4.280883 21 22 21 H 0.000000 22 H 2.475807 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415664 -1.125748 -2.841845 2 6 0 0.000000 0.000000 -3.540667 3 6 0 0.415664 1.125748 -2.841845 4 6 0 0.415115 1.125450 -1.454648 5 6 0 0.000000 0.000000 -0.741386 6 6 0 -0.415115 -1.125450 -1.454648 7 1 0 -0.762430 -1.998715 -0.915085 8 6 0 0.000000 0.000000 0.741386 9 6 0 -0.415115 1.125450 1.454648 10 6 0 -0.415664 1.125748 2.841845 11 6 0 0.000000 0.000000 3.540667 12 6 0 0.415664 -1.125748 2.841845 13 6 0 0.415115 -1.125450 1.454648 14 1 0 0.762430 -1.998715 0.915085 15 1 0 0.748565 -2.005278 3.379019 16 1 0 0.000000 0.000000 4.623259 17 1 0 -0.748565 2.005278 3.379019 18 1 0 -0.762430 1.998715 0.915085 19 1 0 0.762430 1.998715 -0.915085 20 1 0 0.748565 2.005278 -3.379019 21 1 0 0.000000 0.000000 -4.623259 22 1 0 -0.748565 -2.005278 -3.379019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8860442 0.5511593 0.4814438 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 13 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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 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 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9712905053 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 1.07D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 8.94D-07 NBFU= 99 99 92 92 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1) (A) (B3) (B2) (B1) (A) (B1) (B3) (A) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B2) (A) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (B2) (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B2) (B1) (A) (B3) (B2) (B3) (B1) (B3) (B1) (A) (A) (B3) (B1) (B2) (A) (B2) (B1) (B2) (A) (B1) (B1) (B3) (A) (B3) (B2) (B3) (B2) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (B2) (B1) (B3) (B3) (B1) (B3) (B2) (A) (B2) (A) (B1) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B1) (A) (A) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B1) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (A) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (B3) (B1) (B2) (B3) (B1) (B1) (B3) (B2) (A) (B2) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B3) (A) (B3) (B2) (B1) (B2) (B1) (A) (B1) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B1) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B1) (B3) (B2) (B2) (B3) (B1) (A) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B3) (B2) (A) (B1) (B2) (A) (B1) (B3) (A) (B1) (B2) (B3) (B1) (A) (B2) (B2) (B3) (B2) (B1) (A) (B3) (A) (B2) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (B3) (B1) (A) (B2) (B1) (A) (B1) (B2) (B3) (B1) (A) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B1) (B2) (A) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B2) (B1) (A) (B1) (B3) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.231304204 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (B3) (A) (B1) (A) (B1) (B2) (A) (B3) (B2) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (A) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B2) (A) (B1) (B1) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B2) (A) (B1) (B2) (B3) (A) (B3) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (B1) (A) (B2) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (B3) (B2) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B1) (A) (B2) (B2) (A) (B3) (A) (B1) (B3) (A) (B2) (B3) (B1) (B2) (B1) (B3) (A) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B1) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (A) (B2) (B3) (B1) (B1) (B3) (B3) (B1) (B2) (A) (B2) (A) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B2) (B3) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (A) (B3) (B1) (B1) (A) (B3) (B2) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B2) (B3) (B2) (B1) (A) (A) (B3) (B2) (B3) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B2) (B1) (A) (B1) (A) (B2) (B3) (B3) (A) (B1) (B2) (B3) (B1) (A) (B3) (B3) (B2) (B2) (A) (B3) (B2) (A) (B1) (B2) (B1) (B3) (A) (B1) (B2) (A) (B1) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55458 -10.55409 -10.54439 -10.54439 -10.54426 Alpha occ. eigenvalues -- -10.54426 -10.54345 -10.54345 -10.54334 -10.54334 Alpha occ. eigenvalues -- -10.54265 -10.54265 -0.98119 -0.95717 -0.88075 Alpha occ. eigenvalues -- -0.85172 -0.84368 -0.81904 -0.71242 -0.70681 Alpha occ. eigenvalues -- -0.67759 -0.66174 -0.61368 -0.57720 -0.54455 Alpha occ. eigenvalues -- -0.53726 -0.51331 -0.50912 -0.49525 -0.48958 Alpha occ. eigenvalues -- -0.48770 -0.45205 -0.43369 -0.43011 -0.41409 Alpha occ. eigenvalues -- -0.39692 -0.39662 -0.33566 -0.31113 -0.31102 Alpha occ. eigenvalues -- -0.28133 Alpha virt. eigenvalues -- -0.00762 0.00971 0.01385 0.01708 0.01934 Alpha virt. eigenvalues -- 0.02279 0.03417 0.03536 0.04542 0.05021 Alpha virt. eigenvalues -- 0.05078 0.05328 0.06247 0.06881 0.07787 Alpha virt. eigenvalues -- 0.08321 0.08548 0.10159 0.10213 0.11107 Alpha virt. eigenvalues -- 0.11519 0.11898 0.12472 0.13595 0.13991 Alpha virt. eigenvalues -- 0.14338 0.14609 0.15166 0.15899 0.16138 Alpha virt. eigenvalues -- 0.16786 0.17461 0.18197 0.18382 0.18809 Alpha virt. eigenvalues -- 0.18876 0.20285 0.20434 0.20970 0.21528 Alpha virt. eigenvalues -- 0.21781 0.22071 0.22227 0.22444 0.23267 Alpha virt. eigenvalues -- 0.23775 0.23812 0.24246 0.24503 0.25158 Alpha virt. eigenvalues -- 0.25497 0.25761 0.25818 0.26892 0.27406 Alpha virt. eigenvalues -- 0.27547 0.28118 0.29240 0.29354 0.29977 Alpha virt. eigenvalues -- 0.30507 0.31212 0.31851 0.33687 0.34684 Alpha virt. eigenvalues -- 0.36124 0.36359 0.36505 0.38827 0.40835 Alpha virt. eigenvalues -- 0.41538 0.46057 0.49068 0.52241 0.52630 Alpha virt. eigenvalues -- 0.53042 0.53123 0.54400 0.54441 0.55260 Alpha virt. eigenvalues -- 0.55693 0.56092 0.56140 0.57594 0.58277 Alpha virt. eigenvalues -- 0.58680 0.58893 0.59540 0.59835 0.61092 Alpha virt. eigenvalues -- 0.62284 0.62599 0.62818 0.64931 0.65675 Alpha virt. eigenvalues -- 0.66632 0.67163 0.67344 0.67638 0.68532 Alpha virt. eigenvalues -- 0.68700 0.69345 0.69914 0.70241 0.71015 Alpha virt. eigenvalues -- 0.71303 0.73035 0.74511 0.75576 0.76737 Alpha virt. eigenvalues -- 0.76903 0.77280 0.77513 0.79611 0.80663 Alpha virt. eigenvalues -- 0.80967 0.81149 0.82861 0.83520 0.83563 Alpha virt. eigenvalues -- 0.83728 0.84283 0.85267 0.85336 0.85595 Alpha virt. eigenvalues -- 0.85635 0.86894 0.87305 0.87736 0.87781 Alpha virt. eigenvalues -- 0.90770 0.90981 0.91393 0.91792 0.95999 Alpha virt. eigenvalues -- 0.96297 0.96437 0.97712 1.01112 1.01741 Alpha virt. eigenvalues -- 1.06122 1.07194 1.07771 1.11983 1.11988 Alpha virt. eigenvalues -- 1.15899 1.17161 1.18613 1.18720 1.20161 Alpha virt. eigenvalues -- 1.22965 1.23159 1.23212 1.25613 1.27796 Alpha virt. eigenvalues -- 1.27986 1.31437 1.32664 1.34143 1.35710 Alpha virt. eigenvalues -- 1.35766 1.36443 1.38217 1.39065 1.40033 Alpha virt. eigenvalues -- 1.40167 1.40959 1.42439 1.42981 1.43722 Alpha virt. eigenvalues -- 1.45394 1.47866 1.49484 1.51699 1.51996 Alpha virt. eigenvalues -- 1.52865 1.57808 1.57982 1.59941 1.59942 Alpha virt. eigenvalues -- 1.60134 1.62574 1.62931 1.64254 1.66692 Alpha virt. eigenvalues -- 1.71392 1.71583 1.72232 1.75460 1.77009 Alpha virt. eigenvalues -- 1.80251 1.81137 1.82110 1.82398 1.86039 Alpha virt. eigenvalues -- 1.94408 1.99321 1.99510 2.00164 2.03022 Alpha virt. eigenvalues -- 2.04336 2.14851 2.15557 2.25457 2.26567 Alpha virt. eigenvalues -- 2.27192 2.28300 2.36691 2.37118 2.39393 Alpha virt. eigenvalues -- 2.39656 2.50794 2.53689 2.57254 2.65879 Alpha virt. eigenvalues -- 2.67503 2.68230 2.68263 2.68989 2.73194 Alpha virt. eigenvalues -- 2.73240 2.75547 2.76405 2.77052 2.77614 Alpha virt. eigenvalues -- 2.78151 2.78399 2.78610 2.85139 2.89985 Alpha virt. eigenvalues -- 2.90433 2.91425 2.91890 2.91974 2.92232 Alpha virt. eigenvalues -- 2.95215 2.96320 2.97231 3.00891 3.02596 Alpha virt. eigenvalues -- 3.02857 3.06581 3.08654 3.08899 3.13261 Alpha virt. eigenvalues -- 3.14370 3.16516 3.16843 3.19331 3.19897 Alpha virt. 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-0.00721 319 5PY 0.02453 320 5PZ 0.22374 321 6D 0 0.00454 322 6D+1 0.00204 323 6D-1 0.00492 324 6D+2 0.00165 325 6D-2 0.00154 326 7D 0 0.01088 327 7D+1 0.02169 328 7D-1 0.02044 329 7D+2 0.00802 330 7D-2 0.00805 331 14 H 1S 0.27962 332 2S 0.49092 333 3S 0.07197 334 4PX 0.00614 335 4PY 0.01164 336 4PZ 0.00609 337 15 H 1S 0.27982 338 2S 0.50239 339 3S 0.07060 340 4PX 0.00622 341 4PY 0.01190 342 4PZ 0.00584 343 16 H 1S 0.27974 344 2S 0.50285 345 3S 0.06921 346 4PX 0.00498 347 4PY 0.00283 348 4PZ 0.01627 349 17 H 1S 0.27982 350 2S 0.50239 351 3S 0.07060 352 4PX 0.00622 353 4PY 0.01190 354 4PZ 0.00584 355 18 H 1S 0.27962 356 2S 0.49092 357 3S 0.07197 358 4PX 0.00614 359 4PY 0.01164 360 4PZ 0.00609 361 19 H 1S 0.27962 362 2S 0.49092 363 3S 0.07197 364 4PX 0.00614 365 4PY 0.01164 366 4PZ 0.00609 367 20 H 1S 0.27982 368 2S 0.50239 369 3S 0.07060 370 4PX 0.00622 371 4PY 0.01190 372 4PZ 0.00584 373 21 H 1S 0.27974 374 2S 0.50285 375 3S 0.06921 376 4PX 0.00498 377 4PY 0.00283 378 4PZ 0.01627 379 22 H 1S 0.27982 380 2S 0.50239 381 3S 0.07060 382 4PX 0.00622 383 4PY 0.01190 384 4PZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452252 0.686308 -0.241747 -0.197317 -0.518421 0.472567 2 C 0.686308 5.108933 0.686308 -0.074503 -0.326353 -0.074503 3 C -0.241747 0.686308 5.452252 0.472567 -0.518421 -0.197317 4 C -0.197317 -0.074503 0.472567 6.795503 0.452067 -1.342233 5 C -0.518421 -0.326353 -0.518421 0.452067 6.971928 0.452067 6 C 0.472567 -0.074503 -0.197317 -1.342233 0.452067 6.795503 7 H -0.026519 0.005511 -0.005403 0.003546 -0.030974 0.372284 8 C 0.104853 -0.090815 0.104853 -0.232825 -1.104074 -0.232825 9 C -0.010755 0.002087 0.075540 -0.021420 -0.232825 0.200796 10 C -0.014960 0.005898 0.027676 0.075540 0.104853 -0.010755 11 C 0.005898 -0.001694 0.005898 0.002087 -0.090815 0.002087 12 C 0.027676 0.005898 -0.014960 -0.010755 0.104853 0.075540 13 C 0.075540 0.002087 -0.010755 0.200796 -0.232825 -0.021420 14 H -0.002022 0.000718 -0.001458 -0.012519 0.011120 0.031271 15 H -0.000182 -0.000004 -0.000060 0.000295 0.001583 -0.001237 16 H -0.000038 0.000008 -0.000038 -0.000181 0.004462 -0.000181 17 H -0.000060 -0.000004 -0.000182 -0.001237 0.001583 0.000295 18 H -0.001458 0.000718 -0.002022 0.031271 0.011120 -0.012519 19 H -0.005403 0.005511 -0.026519 0.372284 -0.030974 0.003546 20 H 0.011805 -0.031118 0.371903 -0.026218 0.026338 -0.008252 21 H -0.021208 0.369387 -0.021208 0.004151 0.003202 0.004151 22 H 0.371903 -0.031118 0.011805 -0.008252 0.026338 -0.026218 7 8 9 10 11 12 1 C -0.026519 0.104853 -0.010755 -0.014960 0.005898 0.027676 2 C 0.005511 -0.090815 0.002087 0.005898 -0.001694 0.005898 3 C -0.005403 0.104853 0.075540 0.027676 0.005898 -0.014960 4 C 0.003546 -0.232825 -0.021420 0.075540 0.002087 -0.010755 5 C -0.030974 -1.104074 -0.232825 0.104853 -0.090815 0.104853 6 C 0.372284 -0.232825 0.200796 -0.010755 0.002087 0.075540 7 H 0.525492 0.011120 -0.012519 -0.001458 0.000718 -0.002022 8 C 0.011120 6.971928 0.452067 -0.518421 -0.326353 -0.518421 9 C -0.012519 0.452067 6.795503 0.472567 -0.074503 -0.197317 10 C -0.001458 -0.518421 0.472567 5.452252 0.686308 -0.241747 11 C 0.000718 -0.326353 -0.074503 0.686308 5.108933 0.686308 12 C -0.002022 -0.518421 -0.197317 -0.241747 0.686308 5.452252 13 C 0.031271 0.452067 -1.342233 -0.197317 -0.074503 0.472567 14 H 0.000559 -0.030974 0.003546 -0.005403 0.005511 -0.026519 15 H 0.000057 0.026338 -0.008252 0.011805 -0.031118 0.371903 16 H 0.000000 0.003202 0.004151 -0.021208 0.369387 -0.021208 17 H 0.000001 0.026338 -0.026218 0.371903 -0.031118 0.011805 18 H 0.000095 -0.030974 0.372284 -0.026519 0.005511 -0.005403 19 H -0.000368 0.011120 0.031271 -0.002022 0.000718 -0.001458 20 H 0.000079 0.001583 -0.001237 -0.000182 -0.000004 -0.000060 21 H -0.000300 0.004462 -0.000181 -0.000038 0.000008 -0.000038 22 H -0.004775 0.001583 0.000295 -0.000060 -0.000004 -0.000182 13 14 15 16 17 18 1 C 0.075540 -0.002022 -0.000182 -0.000038 -0.000060 -0.001458 2 C 0.002087 0.000718 -0.000004 0.000008 -0.000004 0.000718 3 C -0.010755 -0.001458 -0.000060 -0.000038 -0.000182 -0.002022 4 C 0.200796 -0.012519 0.000295 -0.000181 -0.001237 0.031271 5 C -0.232825 0.011120 0.001583 0.004462 0.001583 0.011120 6 C -0.021420 0.031271 -0.001237 -0.000181 0.000295 -0.012519 7 H 0.031271 0.000559 0.000057 0.000000 0.000001 0.000095 8 C 0.452067 -0.030974 0.026338 0.003202 0.026338 -0.030974 9 C -1.342233 0.003546 -0.008252 0.004151 -0.026218 0.372284 10 C -0.197317 -0.005403 0.011805 -0.021208 0.371903 -0.026519 11 C -0.074503 0.005511 -0.031118 0.369387 -0.031118 0.005511 12 C 0.472567 -0.026519 0.371903 -0.021208 0.011805 -0.005403 13 C 6.795503 0.372284 -0.026218 0.004151 -0.008252 0.003546 14 H 0.372284 0.525492 -0.004775 -0.000300 0.000079 -0.000368 15 H -0.026218 -0.004775 0.541703 -0.004862 -0.000296 0.000079 16 H 0.004151 -0.000300 -0.004862 0.543703 -0.004862 -0.000300 17 H -0.008252 0.000079 -0.000296 -0.004862 0.541703 -0.004775 18 H 0.003546 -0.000368 0.000079 -0.000300 -0.004775 0.525492 19 H -0.012519 0.000095 0.000001 0.000000 0.000057 0.000559 20 H 0.000295 0.000001 0.000000 0.000000 0.000000 0.000057 21 H -0.000181 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.001237 0.000057 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C -0.005403 0.011805 -0.021208 0.371903 2 C 0.005511 -0.031118 0.369387 -0.031118 3 C -0.026519 0.371903 -0.021208 0.011805 4 C 0.372284 -0.026218 0.004151 -0.008252 5 C -0.030974 0.026338 0.003202 0.026338 6 C 0.003546 -0.008252 0.004151 -0.026218 7 H -0.000368 0.000079 -0.000300 -0.004775 8 C 0.011120 0.001583 0.004462 0.001583 9 C 0.031271 -0.001237 -0.000181 0.000295 10 C -0.002022 -0.000182 -0.000038 -0.000060 11 C 0.000718 -0.000004 0.000008 -0.000004 12 C -0.001458 -0.000060 -0.000038 -0.000182 13 C -0.012519 0.000295 -0.000181 -0.001237 14 H 0.000095 0.000001 0.000000 0.000057 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000057 0.000000 0.000000 0.000000 18 H 0.000559 0.000057 0.000000 0.000001 19 H 0.525492 -0.004775 -0.000300 0.000079 20 H -0.004775 0.541703 -0.004862 -0.000296 21 H -0.000300 -0.004862 0.543703 -0.004862 22 H 0.000079 -0.000296 -0.004862 0.541703 Mulliken charges: 1 1 C -0.168710 2 C -0.249259 3 C -0.168710 4 C -0.482647 5 C 0.914168 6 C -0.482647 7 H 0.133606 8 C 0.914168 9 C -0.482647 10 C -0.168710 11 C -0.249259 12 C -0.168710 13 C -0.482647 14 H 0.133606 15 H 0.123241 16 H 0.124113 17 H 0.123241 18 H 0.133606 19 H 0.133606 20 H 0.123241 21 H 0.124113 22 H 0.123241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045470 2 C -0.125146 3 C -0.045470 4 C -0.349041 5 C 0.914168 6 C -0.349041 8 C 0.914168 9 C -0.349041 10 C -0.045470 11 C -0.125146 12 C -0.045470 13 C -0.349041 Electronic spatial extent (au): = 2289.4309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.9151 YY= -63.7390 ZZ= -61.9217 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7232 YY= 3.4529 ZZ= 5.2702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -12.5151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.0734 YYYY= -499.2226 ZZZZ= -2292.4424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.4739 XXZZ= -495.8388 YYZZ= -475.2624 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.019712905053D+02 E-N=-2.278141896870D+03 KE= 4.613901568526D+02 Symmetry A KE= 1.496126645519D+02 Symmetry B1 KE= 1.469554655833D+02 Symmetry B2 KE= 8.219506159177D+01 Symmetry B3 KE= 8.262696512556D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.554580 16.001099 2 (B1)--O -10.554092 16.007940 3 (B1)--O -10.544393 16.000425 4 (A)--O -10.544389 16.001022 5 (B3)--O -10.544263 16.000047 6 (B2)--O -10.544259 16.000435 7 (B1)--O -10.543452 16.005935 8 (A)--O -10.543450 16.006053 9 (B3)--O -10.543343 16.009104 10 (B2)--O -10.543338 16.009455 11 (A)--O -10.542653 16.010382 12 (B1)--O -10.542653 16.010405 13 (A)--O -0.981188 1.443463 14 (B1)--O -0.957169 1.464031 15 (A)--O -0.880749 1.544686 16 (B2)--O -0.851725 1.545960 17 (B3)--O -0.843680 1.589863 18 (B1)--O -0.819039 1.634699 19 (A)--O -0.712417 1.510769 20 (B2)--O -0.706809 1.388416 21 (B3)--O -0.677590 1.492944 22 (B1)--O -0.661740 1.436910 23 (A)--O -0.613679 0.972852 24 (B1)--O -0.577202 1.109477 25 (A)--O -0.544549 1.338192 26 (B2)--O -0.537258 1.426086 27 (B1)--O -0.513307 1.299022 28 (B3)--O -0.509116 1.455109 29 (B2)--O -0.495253 1.218938 30 (A)--O -0.489583 1.320774 31 (B3)--O -0.487704 1.225146 32 (B3)--O -0.452054 1.003324 33 (B2)--O -0.433688 0.957077 34 (B1)--O -0.430107 1.413398 35 (B2)--O -0.414095 1.373236 36 (B3)--O -0.396916 1.436072 37 (A)--O -0.396622 1.558538 38 (B3)--O -0.335659 1.101873 39 (A)--O -0.311133 1.098502 40 (B1)--O -0.311025 1.095489 41 (B2)--O -0.281331 1.177929 42 (B3)--V -0.007621 1.183539 43 (A)--V 0.009714 0.202629 44 (B1)--V 0.013848 1.021363 45 (A)--V 0.017079 1.076215 46 (B1)--V 0.019344 0.252100 47 (B2)--V 0.022785 0.200710 48 (A)--V 0.034175 0.195701 49 (B3)--V 0.035363 0.192760 50 (B2)--V 0.045416 1.027668 51 (B3)--V 0.050212 0.210148 52 (B1)--V 0.050776 0.208402 53 (B2)--V 0.053277 0.253239 54 (A)--V 0.062473 0.257688 55 (B1)--V 0.068812 0.243396 56 (B2)--V 0.077873 0.226364 57 (A)--V 0.083214 0.244296 58 (B3)--V 0.085478 0.214008 59 (B3)--V 0.101594 0.275396 60 (B1)--V 0.102132 0.269187 61 (A)--V 0.111067 0.301640 62 (B2)--V 0.115192 0.225557 63 (B1)--V 0.118984 0.288459 64 (B2)--V 0.124722 0.360111 65 (B3)--V 0.135950 0.410928 66 (A)--V 0.139912 0.319864 67 (B3)--V 0.143379 0.335822 68 (B2)--V 0.146090 0.475146 69 (B1)--V 0.151662 0.392823 70 (A)--V 0.158988 0.368385 71 (B3)--V 0.161385 0.286067 72 (B2)--V 0.167857 0.521736 73 (B2)--V 0.174610 0.307919 74 (A)--V 0.181971 0.646691 75 (B1)--V 0.183817 0.832224 76 (B1)--V 0.188092 0.336691 77 (B3)--V 0.188761 0.479938 78 (A)--V 0.202846 0.477358 79 (B2)--V 0.204342 0.533091 80 (B1)--V 0.209702 0.366990 81 (B3)--V 0.215276 1.109126 82 (B1)--V 0.217814 0.392397 83 (A)--V 0.220711 0.594874 84 (B2)--V 0.222272 0.657151 85 (B3)--V 0.224438 0.621950 86 (B2)--V 0.232671 0.730116 87 (A)--V 0.237750 0.695515 88 (B1)--V 0.238116 0.780016 89 (B2)--V 0.242461 1.222136 90 (B3)--V 0.245032 0.476269 91 (A)--V 0.251575 0.653730 92 (B3)--V 0.254969 0.510920 93 (B1)--V 0.257606 0.531486 94 (B3)--V 0.258179 0.641734 95 (B1)--V 0.268923 0.911864 96 (A)--V 0.274061 0.817526 97 (B2)--V 0.275466 0.585731 98 (B3)--V 0.281178 0.596210 99 (B2)--V 0.292398 0.734164 100 (B3)--V 0.293542 0.733213 101 (A)--V 0.299769 0.560569 102 (B1)--V 0.305070 1.476741 103 (B2)--V 0.312121 0.655316 104 (B1)--V 0.318514 0.910104 105 (A)--V 0.336868 1.203453 106 (B2)--V 0.346837 1.395339 107 (A)--V 0.361244 1.390192 108 (B3)--V 0.363586 1.314680 109 (B2)--V 0.365050 1.450893 110 (B1)--V 0.388270 1.213941 111 (B1)--V 0.408351 1.500089 112 (B3)--V 0.415382 1.370783 113 (A)--V 0.460568 1.145098 114 (B1)--V 0.490678 1.620358 115 (B2)--V 0.522412 1.033904 116 (B3)--V 0.526304 1.184607 117 (A)--V 0.530416 1.816837 118 (B2)--V 0.531230 1.093954 119 (B1)--V 0.544004 1.710120 120 (B3)--V 0.544415 1.612957 121 (B3)--V 0.552602 1.287565 122 (B2)--V 0.556934 1.522547 123 (A)--V 0.560925 1.595331 124 (B1)--V 0.561400 1.560147 125 (A)--V 0.575945 1.277027 126 (B2)--V 0.582772 1.535200 127 (B3)--V 0.586799 1.279047 128 (B1)--V 0.588927 1.386827 129 (B3)--V 0.595399 1.422880 130 (B2)--V 0.598353 1.562273 131 (B1)--V 0.610922 1.661565 132 (A)--V 0.622841 1.712628 133 (B2)--V 0.625995 1.452239 134 (B2)--V 0.628177 1.458569 135 (A)--V 0.649314 1.516663 136 (B3)--V 0.656749 1.609635 137 (A)--V 0.666324 1.556134 138 (B1)--V 0.671626 1.463123 139 (B3)--V 0.673440 1.728614 140 (A)--V 0.676376 1.527408 141 (B2)--V 0.685317 1.772587 142 (B3)--V 0.686996 1.796453 143 (B1)--V 0.693447 1.855792 144 (B2)--V 0.699138 1.698490 145 (B1)--V 0.702413 1.628963 146 (B3)--V 0.710153 1.541390 147 (A)--V 0.713030 1.552917 148 (B1)--V 0.730352 1.583784 149 (B3)--V 0.745115 1.682947 150 (A)--V 0.755764 1.936770 151 (B2)--V 0.767375 2.010087 152 (B1)--V 0.769025 1.721685 153 (A)--V 0.772802 1.510870 154 (B2)--V 0.775132 1.538427 155 (B3)--V 0.796112 1.465224 156 (B1)--V 0.806631 1.411078 157 (B1)--V 0.809673 1.992525 158 (A)--V 0.811489 1.425941 159 (B3)--V 0.828607 2.198846 160 (A)--V 0.835197 1.779468 161 (B2)--V 0.835630 2.126374 162 (B3)--V 0.837284 2.096126 163 (B1)--V 0.842832 1.953115 164 (B2)--V 0.852666 1.647530 165 (A)--V 0.853357 2.124512 166 (B1)--V 0.855953 1.760427 167 (B3)--V 0.856347 1.604367 168 (B2)--V 0.868945 1.607632 169 (B1)--V 0.873050 1.551668 170 (A)--V 0.877358 2.201519 171 (A)--V 0.877813 1.460585 172 (B2)--V 0.907699 1.924337 173 (B3)--V 0.909813 1.675823 174 (B1)--V 0.913931 2.363978 175 (A)--V 0.917915 1.862005 176 (A)--V 0.959987 1.974214 177 (B2)--V 0.962966 1.642665 178 (B3)--V 0.964366 1.753274 179 (B1)--V 0.977115 1.977721 180 (B1)--V 1.011121 1.680706 181 (B3)--V 1.017407 1.928896 182 (B3)--V 1.061222 1.621310 183 (B1)--V 1.071940 1.732576 184 (B2)--V 1.077715 1.718900 185 (A)--V 1.119835 1.613914 186 (B2)--V 1.119883 1.851794 187 (A)--V 1.158991 2.046298 188 (B3)--V 1.171615 1.750424 189 (B1)--V 1.186134 1.793609 190 (B2)--V 1.187197 1.726923 191 (A)--V 1.201607 1.997243 192 (B1)--V 1.229650 2.081590 193 (B3)--V 1.231592 1.949054 194 (B2)--V 1.232119 1.866768 195 (A)--V 1.256131 2.103240 196 (B1)--V 1.277957 2.159761 197 (B2)--V 1.279862 1.896409 198 (A)--V 1.314374 2.454884 199 (B3)--V 1.326640 1.990931 200 (B3)--V 1.341434 2.193436 201 (B1)--V 1.357098 2.694015 202 (B2)--V 1.357655 2.652033 203 (A)--V 1.364428 2.469705 204 (B3)--V 1.382168 2.159500 205 (A)--V 1.390648 2.461488 206 (B2)--V 1.400327 2.123742 207 (B3)--V 1.401673 2.570143 208 (B1)--V 1.409595 2.505473 209 (B1)--V 1.424391 2.242889 210 (B2)--V 1.429814 2.566453 211 (A)--V 1.437218 2.365028 212 (B2)--V 1.453942 2.172028 213 (B1)--V 1.478662 2.769994 214 (B3)--V 1.494845 2.743063 215 (B1)--V 1.516994 2.716988 216 (A)--V 1.519959 2.441357 217 (B3)--V 1.528650 2.488208 218 (B2)--V 1.578081 2.576752 219 (B1)--V 1.579823 2.253722 220 (B3)--V 1.599405 2.841197 221 (A)--V 1.599417 2.393406 222 (B2)--V 1.601336 2.797713 223 (B1)--V 1.625735 2.775716 224 (A)--V 1.629307 2.512147 225 (B2)--V 1.642540 2.746754 226 (B3)--V 1.666923 2.516908 227 (B2)--V 1.713919 2.600134 228 (B3)--V 1.715828 2.469065 229 (A)--V 1.722316 2.620921 230 (B1)--V 1.754599 2.724161 231 (B2)--V 1.770089 2.876840 232 (A)--V 1.802514 3.062800 233 (B1)--V 1.811367 2.975326 234 (B1)--V 1.821103 2.639772 235 (A)--V 1.823978 2.640575 236 (B3)--V 1.860391 2.809659 237 (B1)--V 1.944080 3.006282 238 (A)--V 1.993213 3.412947 239 (B3)--V 1.995099 2.753224 240 (B2)--V 2.001642 2.685556 241 (B1)--V 2.030223 2.685641 242 (A)--V 2.043359 2.706252 243 (B2)--V 2.148514 3.071903 244 (B3)--V 2.155569 3.070764 245 (B2)--V 2.254569 3.070257 246 (A)--V 2.265673 4.164574 247 (B3)--V 2.271918 3.378170 248 (B1)--V 2.283000 4.199024 249 (B1)--V 2.366910 3.710635 250 (A)--V 2.371183 3.624758 251 (B3)--V 2.393928 4.364059 252 (B2)--V 2.396558 4.522238 253 (B3)--V 2.507944 3.972046 254 (B2)--V 2.536888 3.932193 255 (A)--V 2.572540 3.980168 256 (B1)--V 2.658794 3.858044 257 (B1)--V 2.675033 3.996302 258 (B2)--V 2.682298 3.589349 259 (B3)--V 2.682635 3.659193 260 (A)--V 2.689890 3.935468 261 (B3)--V 2.731939 5.847762 262 (B2)--V 2.732403 6.212823 263 (B1)--V 2.755473 4.096802 264 (A)--V 2.764050 4.251814 265 (B3)--V 2.770525 4.408384 266 (A)--V 2.776145 4.044364 267 (B2)--V 2.781513 4.091484 268 (B3)--V 2.783993 4.261548 269 (B1)--V 2.786098 4.035522 270 (B2)--V 2.851394 4.418786 271 (A)--V 2.899849 5.629805 272 (B1)--V 2.904332 5.478794 273 (B3)--V 2.914250 6.303496 274 (B2)--V 2.918904 6.153055 275 (A)--V 2.919740 5.525741 276 (B1)--V 2.922320 5.705748 277 (B3)--V 2.952154 5.730896 278 (B1)--V 2.963197 6.106012 279 (A)--V 2.972311 5.954760 280 (B2)--V 3.008906 5.343796 281 (B2)--V 3.025961 4.872484 282 (B3)--V 3.028566 5.374310 283 (B2)--V 3.065809 5.896311 284 (B1)--V 3.086543 4.643191 285 (A)--V 3.088985 4.692099 286 (A)--V 3.132608 5.638963 287 (B3)--V 3.143699 5.343073 288 (B2)--V 3.165157 6.227373 289 (B3)--V 3.168430 5.412526 290 (B3)--V 3.193307 6.176228 291 (B2)--V 3.198968 5.313182 292 (A)--V 3.205272 4.895187 293 (B1)--V 3.205699 5.053464 294 (B3)--V 3.245164 5.252880 295 (B2)--V 3.250092 5.876071 296 (A)--V 3.259511 5.111217 297 (B1)--V 3.265070 5.057490 298 (A)--V 3.283157 5.231191 299 (B1)--V 3.290633 5.020935 300 (B3)--V 3.300791 5.202406 301 (B2)--V 3.307167 5.075810 302 (A)--V 3.313464 4.972598 303 (B1)--V 3.332581 4.976948 304 (B1)--V 3.355551 5.250124 305 (A)--V 3.360178 5.316614 306 (B3)--V 3.364701 5.548315 307 (B2)--V 3.369904 5.852288 308 (B1)--V 3.389260 5.042999 309 (B2)--V 3.414622 6.338119 310 (B3)--V 3.440410 5.744639 311 (A)--V 3.480075 6.000317 312 (B2)--V 3.510234 5.336797 313 (B1)--V 3.510476 6.189058 314 (A)--V 3.520387 6.590670 315 (B1)--V 3.537071 6.479799 316 (A)--V 3.539465 5.742965 317 (B2)--V 3.551643 6.068526 318 (B3)--V 3.557787 5.611887 319 (B3)--V 3.578732 6.409059 320 (A)--V 3.580998 5.483333 321 (B1)--V 3.594176 5.496062 322 (B2)--V 3.602669 5.443378 323 (B3)--V 3.615998 5.642078 324 (B1)--V 3.621805 5.555988 325 (A)--V 3.623307 5.967279 326 (B3)--V 3.628067 6.262001 327 (B3)--V 3.642684 5.690751 328 (B2)--V 3.643631 5.429120 329 (B2)--V 3.675954 6.358614 330 (A)--V 3.704583 6.017788 331 (B3)--V 3.709508 5.442021 332 (B2)--V 3.718669 5.563837 333 (A)--V 3.753001 5.865512 334 (B1)--V 3.771929 5.832340 335 (B2)--V 3.779257 6.174543 336 (B1)--V 3.784988 6.818860 337 (B3)--V 3.786615 6.230285 338 (A)--V 3.791533 6.013939 339 (B1)--V 3.796895 6.038746 340 (B2)--V 3.864046 6.147652 341 (A)--V 3.868196 5.944652 342 (B1)--V 3.877822 6.184926 343 (A)--V 3.902464 6.089762 344 (B1)--V 3.907926 6.189405 345 (B3)--V 3.912526 6.086626 346 (B2)--V 3.935244 6.156478 347 (B1)--V 3.935566 6.105190 348 (B3)--V 3.946761 6.191381 349 (B2)--V 3.955624 6.089769 350 (A)--V 3.956367 6.340554 351 (A)--V 3.975897 6.377696 352 (B1)--V 3.990333 6.059186 353 (B3)--V 4.002969 6.115426 354 (B1)--V 4.082858 6.502223 355 (A)--V 4.100751 6.218355 356 (B3)--V 4.133860 6.423378 357 (B1)--V 4.149514 6.100433 358 (B2)--V 4.159390 6.155363 359 (A)--V 4.393472 6.618139 360 (B3)--V 4.534299 6.894743 361 (B2)--V 4.538820 6.862836 362 (B1)--V 4.593590 7.086887 363 (A)--V 4.616215 7.113749 364 (B1)--V 4.696968 7.333370 365 (A)--V 4.788929 7.647068 366 (B3)--V 4.829430 7.712795 367 (B2)--V 4.830756 7.785633 368 (B1)--V 5.104005 8.362044 369 (B3)--V 5.302866 8.408842 370 (B2)--V 5.308596 8.458017 371 (A)--V 23.718062 60.301054 372 (B1)--V 23.843960 60.343628 373 (B1)--V 24.024102 60.355283 374 (B2)--V 24.088150 60.403869 375 (B3)--V 24.096555 60.413538 376 (A)--V 24.117852 60.429793 377 (B1)--V 24.168933 60.444600 378 (B2)--V 24.172016 60.491325 379 (A)--V 24.211672 60.458411 380 (B1)--V 24.215490 60.469970 381 (B3)--V 24.229181 60.522211 382 (A)--V 24.346750 60.566686 Total kinetic energy from orbitals= 4.613901568526D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/125030/Gau-7838.EIn" output file "/scratch/webmo-13362/125030/Gau-7838.EOu" message file "/scratch/webmo-13362/125030/Gau-7838.EMs" fchk file "/scratch/webmo-13362/125030/Gau-7838.EFC" mat. el file "/scratch/webmo-13362/125030/Gau-7838.EUF" Writing Wrt12E file "/scratch/webmo-13362/125030/Gau-7838.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 73920 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Biphenyl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.54393 2 C 1 s Val( 2s) 0.94863 -0.09616 3 C 1 s Ryd( 3s) 0.00093 1.30366 4 C 1 s Ryd( 4s) 0.00001 1.69120 5 C 1 s Ryd( 5s) 0.00001 19.17316 6 C 1 px Val( 2p) 1.01213 -0.10376 7 C 1 px Ryd( 3p) 0.00171 0.70995 8 C 1 px Ryd( 4p) 0.00027 0.30459 9 C 1 px Ryd( 5p) 0.00002 2.91855 10 C 1 py Val( 2p) 1.13143 -0.05713 11 C 1 py Ryd( 3p) 0.00514 1.09222 12 C 1 py Ryd( 4p) 0.00019 0.38148 13 C 1 py Ryd( 5p) 0.00006 3.54736 14 C 1 pz Val( 2p) 1.09286 -0.03053 15 C 1 pz Ryd( 3p) 0.00453 0.90678 16 C 1 pz Ryd( 4p) 0.00019 0.90004 17 C 1 pz Ryd( 5p) 0.00012 3.53873 18 C 1 dxy Ryd( 3d) 0.00065 1.69202 19 C 1 dxy Ryd( 4d) 0.00007 3.20722 20 C 1 dxz Ryd( 3d) 0.00039 1.59856 21 C 1 dxz Ryd( 4d) 0.00012 3.17408 22 C 1 dyz Ryd( 3d) 0.00058 2.24268 23 C 1 dyz Ryd( 4d) 0.00047 3.69210 24 C 1 dx2y2 Ryd( 3d) 0.00078 1.75495 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.27727 26 C 1 dz2 Ryd( 3d) 0.00101 2.37875 27 C 1 dz2 Ryd( 4d) 0.00030 3.67212 28 C 2 s Cor( 1s) 1.99999 -10.54290 29 C 2 s Val( 2s) 0.95153 -0.09691 30 C 2 s Ryd( 3s) 0.00097 1.21557 31 C 2 s Ryd( 4s) 0.00001 5.52678 32 C 2 s Ryd( 5s) 0.00000 18.25685 33 C 2 px Val( 2p) 1.00721 -0.10096 34 C 2 px Ryd( 3p) 0.00162 0.62909 35 C 2 px Ryd( 4p) 0.00034 0.34566 36 C 2 px Ryd( 5p) 0.00003 2.85744 37 C 2 py Val( 2p) 1.05729 -0.03278 38 C 2 py Ryd( 3p) 0.00318 0.77194 39 C 2 py Ryd( 4p) 0.00031 0.69393 40 C 2 py Ryd( 5p) 0.00011 3.33741 41 C 2 pz Val( 2p) 1.17783 -0.05850 42 C 2 pz Ryd( 3p) 0.00595 1.23215 43 C 2 pz Ryd( 4p) 0.00023 0.30182 44 C 2 pz Ryd( 5p) 0.00004 3.73995 45 C 2 dxy Ryd( 3d) 0.00069 1.91435 46 C 2 dxy Ryd( 4d) 0.00013 3.26720 47 C 2 dxz Ryd( 3d) 0.00043 1.65928 48 C 2 dxz Ryd( 4d) 0.00004 3.05241 49 C 2 dyz Ryd( 3d) 0.00080 2.18706 50 C 2 dyz Ryd( 4d) 0.00022 3.64085 51 C 2 dx2y2 Ryd( 3d) 0.00086 2.04920 52 C 2 dx2y2 Ryd( 4d) 0.00015 3.32628 53 C 2 dz2 Ryd( 3d) 0.00066 1.94983 54 C 2 dz2 Ryd( 4d) 0.00049 3.69782 55 C 3 s Cor( 1s) 1.99999 -10.54393 56 C 3 s Val( 2s) 0.94863 -0.09616 57 C 3 s Ryd( 3s) 0.00093 1.30366 58 C 3 s Ryd( 4s) 0.00001 1.69117 59 C 3 s Ryd( 5s) 0.00001 19.17319 60 C 3 px Val( 2p) 1.01213 -0.10376 61 C 3 px Ryd( 3p) 0.00171 0.70995 62 C 3 px Ryd( 4p) 0.00027 0.30459 63 C 3 px Ryd( 5p) 0.00002 2.91855 64 C 3 py Val( 2p) 1.13143 -0.05713 65 C 3 py Ryd( 3p) 0.00514 1.09222 66 C 3 py Ryd( 4p) 0.00019 0.38148 67 C 3 py Ryd( 5p) 0.00006 3.54736 68 C 3 pz Val( 2p) 1.09286 -0.03053 69 C 3 pz Ryd( 3p) 0.00453 0.90678 70 C 3 pz Ryd( 4p) 0.00019 0.90004 71 C 3 pz Ryd( 5p) 0.00012 3.53873 72 C 3 dxy Ryd( 3d) 0.00065 1.69202 73 C 3 dxy Ryd( 4d) 0.00007 3.20722 74 C 3 dxz Ryd( 3d) 0.00039 1.59856 75 C 3 dxz Ryd( 4d) 0.00012 3.17408 76 C 3 dyz Ryd( 3d) 0.00058 2.24268 77 C 3 dyz Ryd( 4d) 0.00047 3.69210 78 C 3 dx2y2 Ryd( 3d) 0.00078 1.75495 79 C 3 dx2y2 Ryd( 4d) 0.00008 3.27727 80 C 3 dz2 Ryd( 3d) 0.00101 2.37875 81 C 3 dz2 Ryd( 4d) 0.00030 3.67212 82 C 4 s Cor( 1s) 1.99999 -10.54357 83 C 4 s Val( 2s) 0.93840 -0.08671 84 C 4 s Ryd( 3s) 0.00103 1.30188 85 C 4 s Ryd( 4s) 0.00003 16.12086 86 C 4 s Ryd( 5s) 0.00001 4.72432 87 C 4 px Val( 2p) 1.01849 -0.10356 88 C 4 px Ryd( 3p) 0.00146 0.73158 89 C 4 px Ryd( 4p) 0.00033 0.37432 90 C 4 px Ryd( 5p) 0.00004 2.98049 91 C 4 py Val( 2p) 1.12513 -0.05473 92 C 4 py Ryd( 3p) 0.00464 1.04583 93 C 4 py Ryd( 4p) 0.00026 0.71850 94 C 4 py Ryd( 5p) 0.00006 3.53599 95 C 4 pz Val( 2p) 1.09851 -0.03420 96 C 4 pz Ryd( 3p) 0.00372 1.00423 97 C 4 pz Ryd( 5p) 0.00017 0.93692 98 C 4 pz Ryd( 4p) 0.00017 3.66231 99 C 4 dxy Ryd( 3d) 0.00072 1.67276 100 C 4 dxy Ryd( 4d) 0.00007 3.30469 101 C 4 dxz Ryd( 3d) 0.00036 1.54879 102 C 4 dxz Ryd( 4d) 0.00014 3.27149 103 C 4 dyz Ryd( 3d) 0.00069 2.15780 104 C 4 dyz Ryd( 4d) 0.00050 3.76199 105 C 4 dx2y2 Ryd( 3d) 0.00087 1.72770 106 C 4 dx2y2 Ryd( 4d) 0.00008 3.36358 107 C 4 dz2 Ryd( 3d) 0.00101 2.39996 108 C 4 dz2 Ryd( 4d) 0.00022 3.73671 109 C 5 s Cor( 1s) 1.99999 -10.55426 110 C 5 s Val( 2s) 0.87058 -0.04870 111 C 5 s Ryd( 3s) 0.00050 2.12927 112 C 5 s Ryd( 4s) 0.00011 10.91776 113 C 5 s Ryd( 5s) 0.00001 5.73790 114 C 5 px Val( 2p) 1.01176 -0.09650 115 C 5 px Ryd( 3p) 0.00172 0.71738 116 C 5 px Ryd( 5p) 0.00012 1.72893 117 C 5 px Ryd( 4p) 0.00016 1.72106 118 C 5 py Val( 2p) 1.08687 -0.04267 119 C 5 py Ryd( 3p) 0.00436 1.06167 120 C 5 py Ryd( 4p) 0.00027 2.51177 121 C 5 py Ryd( 5p) 0.00009 2.23683 122 C 5 pz Val( 2p) 1.06738 -0.02477 123 C 5 pz Ryd( 3p) 0.00671 1.23467 124 C 5 pz Ryd( 4p) 0.00026 2.79821 125 C 5 pz Ryd( 5p) 0.00020 2.59029 126 C 5 dxy Ryd( 3d) 0.00056 1.81015 127 C 5 dxy Ryd( 4d) 0.00021 3.53064 128 C 5 dxz Ryd( 3d) 0.00045 1.48361 129 C 5 dxz Ryd( 4d) 0.00014 3.52741 130 C 5 dyz Ryd( 4d) 0.00047 2.62251 131 C 5 dyz Ryd( 3d) 0.00058 3.80859 132 C 5 dx2y2 Ryd( 3d) 0.00080 1.96591 133 C 5 dx2y2 Ryd( 4d) 0.00022 3.56817 134 C 5 dz2 Ryd( 3d) 0.00083 2.31448 135 C 5 dz2 Ryd( 4d) 0.00057 3.73673 136 C 6 s Cor( 1s) 1.99999 -10.54357 137 C 6 s Val( 2s) 0.93840 -0.08671 138 C 6 s Ryd( 3s) 0.00103 1.30188 139 C 6 s Ryd( 4s) 0.00003 16.12086 140 C 6 s Ryd( 5s) 0.00001 4.72430 141 C 6 px Val( 2p) 1.01849 -0.10356 142 C 6 px Ryd( 3p) 0.00146 0.73158 143 C 6 px Ryd( 4p) 0.00033 0.37432 144 C 6 px Ryd( 5p) 0.00004 2.98049 145 C 6 py Val( 2p) 1.12513 -0.05473 146 C 6 py Ryd( 3p) 0.00464 1.04583 147 C 6 py Ryd( 4p) 0.00026 0.71850 148 C 6 py Ryd( 5p) 0.00006 3.53599 149 C 6 pz Val( 2p) 1.09851 -0.03420 150 C 6 pz Ryd( 3p) 0.00372 1.00423 151 C 6 pz Ryd( 5p) 0.00017 0.93692 152 C 6 pz Ryd( 4p) 0.00017 3.66231 153 C 6 dxy Ryd( 3d) 0.00072 1.67276 154 C 6 dxy Ryd( 4d) 0.00007 3.30469 155 C 6 dxz Ryd( 3d) 0.00036 1.54879 156 C 6 dxz Ryd( 4d) 0.00014 3.27149 157 C 6 dyz Ryd( 3d) 0.00069 2.15780 158 C 6 dyz Ryd( 4d) 0.00050 3.76199 159 C 6 dx2y2 Ryd( 3d) 0.00087 1.72770 160 C 6 dx2y2 Ryd( 4d) 0.00008 3.36358 161 C 6 dz2 Ryd( 3d) 0.00101 2.39996 162 C 6 dz2 Ryd( 4d) 0.00022 3.73671 163 H 7 s Val( 1s) 0.78350 0.08042 164 H 7 s Ryd( 2s) 0.00066 0.81220 165 H 7 s Ryd( 3s) 0.00015 2.41049 166 H 7 px Ryd( 2p) 0.00017 1.97088 167 H 7 py Ryd( 2p) 0.00046 2.45175 168 H 7 pz Ryd( 2p) 0.00019 2.37413 169 C 8 s Cor( 1s) 1.99999 -10.55426 170 C 8 s Val( 2s) 0.87058 -0.04870 171 C 8 s Ryd( 3s) 0.00050 2.12927 172 C 8 s Ryd( 4s) 0.00011 10.91776 173 C 8 s Ryd( 5s) 0.00001 5.73791 174 C 8 px Val( 2p) 1.01176 -0.09650 175 C 8 px Ryd( 3p) 0.00172 0.71738 176 C 8 px Ryd( 5p) 0.00012 1.72893 177 C 8 px Ryd( 4p) 0.00016 1.72106 178 C 8 py Val( 2p) 1.08687 -0.04267 179 C 8 py Ryd( 3p) 0.00436 1.06167 180 C 8 py Ryd( 4p) 0.00027 2.51177 181 C 8 py Ryd( 5p) 0.00009 2.23683 182 C 8 pz Val( 2p) 1.06738 -0.02477 183 C 8 pz Ryd( 3p) 0.00671 1.23467 184 C 8 pz Ryd( 4p) 0.00026 2.79821 185 C 8 pz Ryd( 5p) 0.00020 2.59029 186 C 8 dxy Ryd( 3d) 0.00056 1.81015 187 C 8 dxy Ryd( 4d) 0.00021 3.53064 188 C 8 dxz Ryd( 3d) 0.00045 1.48361 189 C 8 dxz Ryd( 4d) 0.00014 3.52741 190 C 8 dyz Ryd( 4d) 0.00047 2.62251 191 C 8 dyz Ryd( 3d) 0.00058 3.80859 192 C 8 dx2y2 Ryd( 3d) 0.00080 1.96591 193 C 8 dx2y2 Ryd( 4d) 0.00022 3.56817 194 C 8 dz2 Ryd( 3d) 0.00083 2.31448 195 C 8 dz2 Ryd( 4d) 0.00057 3.73673 196 C 9 s Cor( 1s) 1.99999 -10.54357 197 C 9 s Val( 2s) 0.93840 -0.08671 198 C 9 s Ryd( 3s) 0.00103 1.30188 199 C 9 s Ryd( 4s) 0.00003 16.12091 200 C 9 s Ryd( 5s) 0.00001 4.72428 201 C 9 px Val( 2p) 1.01849 -0.10356 202 C 9 px Ryd( 3p) 0.00146 0.73158 203 C 9 px Ryd( 4p) 0.00033 0.37432 204 C 9 px Ryd( 5p) 0.00004 2.98049 205 C 9 py Val( 2p) 1.12513 -0.05473 206 C 9 py Ryd( 3p) 0.00464 1.04583 207 C 9 py Ryd( 4p) 0.00026 0.71850 208 C 9 py Ryd( 5p) 0.00006 3.53599 209 C 9 pz Val( 2p) 1.09851 -0.03420 210 C 9 pz Ryd( 3p) 0.00372 1.00423 211 C 9 pz Ryd( 5p) 0.00017 0.93692 212 C 9 pz Ryd( 4p) 0.00017 3.66231 213 C 9 dxy Ryd( 3d) 0.00072 1.67276 214 C 9 dxy Ryd( 4d) 0.00007 3.30469 215 C 9 dxz Ryd( 3d) 0.00036 1.54879 216 C 9 dxz Ryd( 4d) 0.00014 3.27149 217 C 9 dyz Ryd( 3d) 0.00069 2.15780 218 C 9 dyz Ryd( 4d) 0.00050 3.76199 219 C 9 dx2y2 Ryd( 3d) 0.00087 1.72770 220 C 9 dx2y2 Ryd( 4d) 0.00008 3.36358 221 C 9 dz2 Ryd( 3d) 0.00101 2.39996 222 C 9 dz2 Ryd( 4d) 0.00022 3.73671 223 C 10 s Cor( 1s) 1.99999 -10.54393 224 C 10 s Val( 2s) 0.94863 -0.09616 225 C 10 s Ryd( 3s) 0.00093 1.30366 226 C 10 s Ryd( 4s) 0.00001 1.69119 227 C 10 s Ryd( 5s) 0.00001 19.17317 228 C 10 px Val( 2p) 1.01213 -0.10376 229 C 10 px Ryd( 3p) 0.00171 0.70995 230 C 10 px Ryd( 4p) 0.00027 0.30459 231 C 10 px Ryd( 5p) 0.00002 2.91855 232 C 10 py Val( 2p) 1.13143 -0.05713 233 C 10 py Ryd( 3p) 0.00514 1.09222 234 C 10 py Ryd( 4p) 0.00019 0.38148 235 C 10 py Ryd( 5p) 0.00006 3.54736 236 C 10 pz Val( 2p) 1.09286 -0.03053 237 C 10 pz Ryd( 3p) 0.00453 0.90678 238 C 10 pz Ryd( 4p) 0.00019 0.90004 239 C 10 pz Ryd( 5p) 0.00012 3.53873 240 C 10 dxy Ryd( 3d) 0.00065 1.69202 241 C 10 dxy Ryd( 4d) 0.00007 3.20722 242 C 10 dxz Ryd( 3d) 0.00039 1.59856 243 C 10 dxz Ryd( 4d) 0.00012 3.17408 244 C 10 dyz Ryd( 3d) 0.00058 2.24268 245 C 10 dyz Ryd( 4d) 0.00047 3.69210 246 C 10 dx2y2 Ryd( 3d) 0.00078 1.75495 247 C 10 dx2y2 Ryd( 4d) 0.00008 3.27727 248 C 10 dz2 Ryd( 3d) 0.00101 2.37875 249 C 10 dz2 Ryd( 4d) 0.00030 3.67212 250 C 11 s Cor( 1s) 1.99999 -10.54290 251 C 11 s Val( 2s) 0.95153 -0.09691 252 C 11 s Ryd( 3s) 0.00097 1.21557 253 C 11 s Ryd( 4s) 0.00001 5.52678 254 C 11 s Ryd( 5s) 0.00000 18.25686 255 C 11 px Val( 2p) 1.00721 -0.10096 256 C 11 px Ryd( 3p) 0.00162 0.62909 257 C 11 px Ryd( 4p) 0.00034 0.34566 258 C 11 px Ryd( 5p) 0.00003 2.85744 259 C 11 py Val( 2p) 1.05729 -0.03278 260 C 11 py Ryd( 3p) 0.00318 0.77194 261 C 11 py Ryd( 4p) 0.00031 0.69393 262 C 11 py Ryd( 5p) 0.00011 3.33741 263 C 11 pz Val( 2p) 1.17783 -0.05850 264 C 11 pz Ryd( 3p) 0.00595 1.23215 265 C 11 pz Ryd( 4p) 0.00023 0.30182 266 C 11 pz Ryd( 5p) 0.00004 3.73995 267 C 11 dxy Ryd( 3d) 0.00069 1.91435 268 C 11 dxy Ryd( 4d) 0.00013 3.26720 269 C 11 dxz Ryd( 3d) 0.00043 1.65928 270 C 11 dxz Ryd( 4d) 0.00004 3.05241 271 C 11 dyz Ryd( 3d) 0.00080 2.18706 272 C 11 dyz Ryd( 4d) 0.00022 3.64085 273 C 11 dx2y2 Ryd( 3d) 0.00086 2.04920 274 C 11 dx2y2 Ryd( 4d) 0.00015 3.32628 275 C 11 dz2 Ryd( 3d) 0.00066 1.94983 276 C 11 dz2 Ryd( 4d) 0.00049 3.69782 277 C 12 s Cor( 1s) 1.99999 -10.54393 278 C 12 s Val( 2s) 0.94863 -0.09616 279 C 12 s Ryd( 3s) 0.00093 1.30366 280 C 12 s Ryd( 4s) 0.00001 1.69118 281 C 12 s Ryd( 5s) 0.00001 19.17318 282 C 12 px Val( 2p) 1.01213 -0.10376 283 C 12 px Ryd( 3p) 0.00171 0.70995 284 C 12 px Ryd( 4p) 0.00027 0.30459 285 C 12 px Ryd( 5p) 0.00002 2.91855 286 C 12 py Val( 2p) 1.13143 -0.05713 287 C 12 py Ryd( 3p) 0.00514 1.09222 288 C 12 py Ryd( 4p) 0.00019 0.38148 289 C 12 py Ryd( 5p) 0.00006 3.54736 290 C 12 pz Val( 2p) 1.09286 -0.03053 291 C 12 pz Ryd( 3p) 0.00453 0.90678 292 C 12 pz Ryd( 4p) 0.00019 0.90004 293 C 12 pz Ryd( 5p) 0.00012 3.53873 294 C 12 dxy Ryd( 3d) 0.00065 1.69202 295 C 12 dxy Ryd( 4d) 0.00007 3.20722 296 C 12 dxz Ryd( 3d) 0.00039 1.59856 297 C 12 dxz Ryd( 4d) 0.00012 3.17408 298 C 12 dyz Ryd( 3d) 0.00058 2.24268 299 C 12 dyz Ryd( 4d) 0.00047 3.69210 300 C 12 dx2y2 Ryd( 3d) 0.00078 1.75495 301 C 12 dx2y2 Ryd( 4d) 0.00008 3.27727 302 C 12 dz2 Ryd( 3d) 0.00101 2.37875 303 C 12 dz2 Ryd( 4d) 0.00030 3.67212 304 C 13 s Cor( 1s) 1.99999 -10.54357 305 C 13 s Val( 2s) 0.93840 -0.08671 306 C 13 s Ryd( 3s) 0.00103 1.30188 307 C 13 s Ryd( 4s) 0.00003 16.12090 308 C 13 s Ryd( 5s) 0.00001 4.72427 309 C 13 px Val( 2p) 1.01849 -0.10356 310 C 13 px Ryd( 3p) 0.00146 0.73158 311 C 13 px Ryd( 4p) 0.00033 0.37432 312 C 13 px Ryd( 5p) 0.00004 2.98049 313 C 13 py Val( 2p) 1.12513 -0.05473 314 C 13 py Ryd( 3p) 0.00464 1.04583 315 C 13 py Ryd( 4p) 0.00026 0.71850 316 C 13 py Ryd( 5p) 0.00006 3.53599 317 C 13 pz Val( 2p) 1.09851 -0.03420 318 C 13 pz Ryd( 3p) 0.00372 1.00423 319 C 13 pz Ryd( 5p) 0.00017 0.93692 320 C 13 pz Ryd( 4p) 0.00017 3.66231 321 C 13 dxy Ryd( 3d) 0.00072 1.67276 322 C 13 dxy Ryd( 4d) 0.00007 3.30469 323 C 13 dxz Ryd( 3d) 0.00036 1.54879 324 C 13 dxz Ryd( 4d) 0.00014 3.27149 325 C 13 dyz Ryd( 3d) 0.00069 2.15780 326 C 13 dyz Ryd( 4d) 0.00050 3.76199 327 C 13 dx2y2 Ryd( 3d) 0.00087 1.72770 328 C 13 dx2y2 Ryd( 4d) 0.00008 3.36358 329 C 13 dz2 Ryd( 3d) 0.00101 2.39996 330 C 13 dz2 Ryd( 4d) 0.00022 3.73671 331 H 14 s Val( 1s) 0.78350 0.08042 332 H 14 s Ryd( 2s) 0.00066 0.81220 333 H 14 s Ryd( 3s) 0.00015 2.41049 334 H 14 px Ryd( 2p) 0.00017 1.97088 335 H 14 py Ryd( 2p) 0.00046 2.45175 336 H 14 pz Ryd( 2p) 0.00019 2.37413 337 H 15 s Val( 1s) 0.78598 0.07846 338 H 15 s Ryd( 2s) 0.00076 0.86633 339 H 15 s Ryd( 3s) 0.00011 2.38441 340 H 15 px Ryd( 2p) 0.00013 1.94253 341 H 15 py Ryd( 2p) 0.00046 2.43555 342 H 15 pz Ryd( 2p) 0.00018 2.35814 343 H 16 s Val( 1s) 0.78631 0.07888 344 H 16 s Ryd( 2s) 0.00068 0.83395 345 H 16 s Ryd( 3s) 0.00010 2.36074 346 H 16 px Ryd( 2p) 0.00007 1.87953 347 H 16 py Ryd( 2p) 0.00005 2.20161 348 H 16 pz Ryd( 2p) 0.00072 2.57920 349 H 17 s Val( 1s) 0.78598 0.07846 350 H 17 s Ryd( 2s) 0.00076 0.86633 351 H 17 s Ryd( 3s) 0.00011 2.38441 352 H 17 px Ryd( 2p) 0.00013 1.94253 353 H 17 py Ryd( 2p) 0.00046 2.43555 354 H 17 pz Ryd( 2p) 0.00018 2.35814 355 H 18 s Val( 1s) 0.78350 0.08042 356 H 18 s Ryd( 2s) 0.00066 0.81220 357 H 18 s Ryd( 3s) 0.00015 2.41049 358 H 18 px Ryd( 2p) 0.00017 1.97088 359 H 18 py Ryd( 2p) 0.00046 2.45175 360 H 18 pz Ryd( 2p) 0.00019 2.37413 361 H 19 s Val( 1s) 0.78350 0.08042 362 H 19 s Ryd( 2s) 0.00066 0.81220 363 H 19 s Ryd( 3s) 0.00015 2.41049 364 H 19 px Ryd( 2p) 0.00017 1.97088 365 H 19 py Ryd( 2p) 0.00046 2.45175 366 H 19 pz Ryd( 2p) 0.00019 2.37413 367 H 20 s Val( 1s) 0.78598 0.07846 368 H 20 s Ryd( 2s) 0.00076 0.86633 369 H 20 s Ryd( 3s) 0.00011 2.38441 370 H 20 px Ryd( 2p) 0.00013 1.94253 371 H 20 py Ryd( 2p) 0.00046 2.43555 372 H 20 pz Ryd( 2p) 0.00018 2.35814 373 H 21 s Val( 1s) 0.78631 0.07888 374 H 21 s Ryd( 2s) 0.00068 0.83395 375 H 21 s Ryd( 3s) 0.00010 2.36074 376 H 21 px Ryd( 2p) 0.00007 1.87953 377 H 21 py Ryd( 2p) 0.00005 2.20161 378 H 21 pz Ryd( 2p) 0.00072 2.57920 379 H 22 s Val( 1s) 0.78598 0.07846 380 H 22 s Ryd( 2s) 0.00076 0.86633 381 H 22 s Ryd( 3s) 0.00011 2.38441 382 H 22 px Ryd( 2p) 0.00013 1.94253 383 H 22 py Ryd( 2p) 0.00046 2.43555 384 H 22 pz Ryd( 2p) 0.00018 2.35814 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 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20267 1.99999 4.18505 0.01763 6.20267 C 2 -0.21111 1.99999 4.19386 0.01726 6.21111 C 3 -0.20267 1.99999 4.18505 0.01763 6.20267 C 4 -0.19709 1.99999 4.18053 0.01657 6.19709 C 5 -0.05593 1.99999 4.03658 0.01935 6.05593 C 6 -0.19709 1.99999 4.18053 0.01657 6.19709 H 7 0.21488 0.00000 0.78350 0.00163 0.78512 C 8 -0.05593 1.99999 4.03658 0.01935 6.05593 C 9 -0.19709 1.99999 4.18053 0.01657 6.19709 C 10 -0.20267 1.99999 4.18505 0.01763 6.20267 C 11 -0.21111 1.99999 4.19386 0.01726 6.21111 C 12 -0.20267 1.99999 4.18505 0.01763 6.20267 C 13 -0.19709 1.99999 4.18053 0.01657 6.19709 H 14 0.21488 0.00000 0.78350 0.00163 0.78512 H 15 0.21237 0.00000 0.78598 0.00165 0.78763 H 16 0.21207 0.00000 0.78631 0.00162 0.78793 H 17 0.21237 0.00000 0.78598 0.00165 0.78763 H 18 0.21488 0.00000 0.78350 0.00163 0.78512 H 19 0.21488 0.00000 0.78350 0.00163 0.78512 H 20 0.21237 0.00000 0.78598 0.00165 0.78763 H 21 0.21207 0.00000 0.78631 0.00162 0.78793 H 22 0.21237 0.00000 0.78598 0.00165 0.78763 ==================================================================== * Total * 0.00000 23.99992 57.77374 0.22634 82.00000 Natural Population --------------------------------------------------------- Core 23.99992 ( 99.9997% of 24) Valence 57.77374 ( 99.6099% of 58) Natural Minimal Basis 81.77366 ( 99.7240% of 82) Natural Rydberg Basis 0.22634 ( 0.2760% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.87)2p( 3.17)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.24)3p( 0.01) H 7 1s( 0.78) C 8 [core]2s( 0.87)2p( 3.17)3p( 0.01) C 9 [core]2s( 0.94)2p( 3.24)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 11 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 12 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 13 [core]2s( 0.94)2p( 3.24)3p( 0.01) H 14 1s( 0.78) H 15 1s( 0.79) H 16 1s( 0.79) H 17 1s( 0.79) H 18 1s( 0.78) H 19 1s( 0.78) H 20 1s( 0.79) H 21 1s( 0.79) H 22 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 75.48978 6.51022 12 23 0 6 6 6 2 2 1.66 78.16063 3.83937 12 27 0 2 2 6 3 2 1.64 79.42524 2.57476 12 29 0 0 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99992 (100.000% of 24) Valence Lewis 55.42532 ( 95.561% of 58) ================== ============================= Total Lewis 79.42524 ( 96.860% of 82) ----------------------------------------------------- Valence non-Lewis 2.43158 ( 2.965% of 82) Rydberg non-Lewis 0.14318 ( 0.175% of 82) ================== ============================= Total non-Lewis 2.57476 ( 3.140% of 82) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 11 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 11. (1.99999) CR ( 1) C 12 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 12. (1.99999) CR ( 1) C 13 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 13. (1.97860) BD ( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 0.5993 -0.0123 0.0000 0.0006 0.2371 -0.0019 0.0038 -0.0007 0.6302 -0.0048 0.0103 0.0029 -0.4290 -0.0459 0.0022 -0.0007 0.0173 0.0009 -0.0042 0.0033 -0.0134 0.0071 -0.0203 -0.0010 0.0011 0.0047 ( 49.91%) 0.7065* C 2 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0118 -0.0001 0.0001 -0.2424 -0.0118 -0.0029 0.0008 -0.6631 -0.0319 -0.0036 -0.0016 0.3734 -0.0254 0.0105 0.0025 0.0154 0.0001 -0.0060 0.0026 -0.0182 0.0060 -0.0183 -0.0003 0.0090 0.0083 14. (1.66060) BD ( 2) C 1- C 2 ( 49.69%) 0.7049* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0009 -0.0006 0.0001 -0.9355 0.0171 0.0119 0.0028 0.3520 -0.0055 -0.0063 0.0004 0.0013 -0.0005 0.0004 0.0002 -0.0145 0.0023 -0.0030 -0.0025 0.0013 0.0011 -0.0135 0.0014 0.0000 0.0000 ( 50.31%) 0.7093* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 0.0001 0.0000 0.0001 -0.9384 0.0178 0.0118 0.0033 0.3443 -0.0060 -0.0070 -0.0001 0.0009 -0.0001 0.0002 0.0000 0.0054 -0.0027 -0.0171 0.0009 0.0079 0.0003 0.0049 -0.0022 0.0002 0.0000 15. (1.97762) BD ( 1) C 1- C 6 ( 49.73%) 0.7052* C 1 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0106 -0.0001 -0.0005 -0.0082 -0.0138 0.0018 0.0004 -0.0262 -0.0373 0.0045 0.0009 0.7967 0.0152 0.0084 0.0040 0.0075 0.0049 0.0016 0.0006 0.0050 0.0020 -0.0090 -0.0059 0.0292 -0.0056 ( 50.27%) 0.7090* C 6 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6003 -0.0173 -0.0004 0.0010 -0.0069 0.0133 -0.0017 0.0002 -0.0271 0.0389 -0.0039 0.0007 -0.7972 0.0144 0.0025 -0.0065 0.0077 0.0048 -0.0022 -0.0007 -0.0064 -0.0021 -0.0092 -0.0057 0.0290 -0.0056 16. (1.98107) BD ( 1) C 1- H 22 ( 60.73%) 0.7793* C 1 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5267 0.0193 0.0002 -0.0001 -0.2597 0.0037 -0.0008 0.0020 -0.6899 0.0116 -0.0001 0.0010 -0.4222 0.0061 0.0010 0.0003 0.0089 -0.0011 0.0037 -0.0027 0.0093 -0.0071 -0.0104 0.0009 0.0001 0.0041 ( 39.27%) 0.6267* H 22 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0012 0.0076 0.0204 0.0116 17. (1.97859) BD ( 1) C 2- C 3 ( 49.91%) 0.7065* C 2 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0118 -0.0001 0.0001 0.2441 0.0118 0.0029 -0.0009 0.6624 0.0319 0.0036 0.0016 0.3734 -0.0254 0.0105 0.0025 0.0153 0.0001 0.0061 -0.0026 0.0182 -0.0060 -0.0183 -0.0003 0.0090 0.0083 ( 50.09%) 0.7077* C 3 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 0.5993 -0.0123 0.0000 0.0006 -0.2368 0.0019 -0.0038 0.0007 -0.6303 0.0048 -0.0103 -0.0029 -0.4290 -0.0459 0.0022 -0.0007 0.0173 0.0009 0.0042 -0.0033 0.0134 -0.0071 -0.0203 -0.0010 0.0011 0.0047 18. (1.98129) BD ( 1) C 2- H 21 ( 60.71%) 0.7792* C 2 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) 0.0000 0.5291 0.0199 0.0002 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.8480 0.0109 -0.0003 -0.0005 0.0024 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0036 0.0167 -0.0070 ( 39.29%) 0.6268* H 21 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0000 -0.0011 0.0000 0.0000 0.0255 19. (1.97763) BD ( 1) C 3- C 4 ( 49.73%) 0.7052* C 3 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0106 -0.0001 -0.0005 0.0070 0.0138 -0.0018 -0.0004 0.0266 0.0372 -0.0045 -0.0009 0.7967 0.0152 0.0083 0.0040 0.0075 0.0049 -0.0016 -0.0006 -0.0050 -0.0020 -0.0090 -0.0059 0.0292 -0.0056 ( 50.27%) 0.7090* C 4 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6003 -0.0173 -0.0004 0.0010 0.0070 -0.0133 0.0017 -0.0002 0.0270 -0.0389 0.0039 -0.0007 -0.7972 0.0144 0.0025 -0.0065 0.0077 0.0048 0.0022 0.0007 0.0064 0.0021 -0.0092 -0.0057 0.0290 -0.0056 20. (1.66799) BD ( 2) C 3- C 4 ( 49.80%) 0.7057* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0010 -0.0006 0.0000 0.9349 -0.0163 -0.0102 -0.0024 -0.3537 0.0053 0.0052 -0.0002 0.0035 -0.0001 0.0001 0.0004 -0.0086 -0.0001 0.0155 -0.0033 -0.0055 0.0020 -0.0084 -0.0007 0.0004 0.0001 ( 50.20%) 0.7085* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 -0.0027 0.0004 0.0002 0.9316 0.0115 0.0143 -0.0043 -0.3624 -0.0055 -0.0064 -0.0001 -0.0017 -0.0025 0.0022 -0.0002 -0.0090 -0.0006 -0.0138 0.0045 0.0042 -0.0024 -0.0095 -0.0013 -0.0006 -0.0002 21. (1.98106) BD ( 1) C 3- H 20 ( 60.73%) 0.7793* C 3 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5267 0.0193 0.0002 -0.0001 0.2622 -0.0037 0.0008 -0.0020 0.6890 -0.0116 0.0001 -0.0010 -0.4221 0.0061 0.0010 0.0003 0.0089 -0.0011 -0.0037 0.0027 -0.0093 0.0071 -0.0105 0.0009 0.0001 0.0041 ( 39.27%) 0.6267* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0012 -0.0076 -0.0204 0.0116 22. (1.97053) BD ( 1) C 4- C 5 ( 48.89%) 0.6992* C 4 s( 36.00%)p 1.77( 63.90%)d 0.00( 0.11%) 0.0000 0.6000 -0.0052 0.0016 -0.0011 -0.2455 -0.0044 0.0039 0.0009 -0.6278 -0.0054 0.0116 -0.0015 0.4287 -0.0255 -0.0019 0.0020 0.0176 0.0000 -0.0054 0.0031 -0.0143 0.0078 -0.0204 0.0000 0.0011 0.0048 ( 51.11%) 0.7149* C 5 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0000 0.5821 -0.0027 0.0012 -0.0005 0.2372 -0.0095 0.0023 0.0012 0.6659 -0.0089 0.0026 0.0007 -0.4006 -0.0050 -0.0045 -0.0038 0.0114 0.0030 -0.0035 -0.0039 -0.0068 -0.0099 -0.0156 -0.0029 0.0094 -0.0075 23. (1.98005) BD ( 1) C 4- H 19 ( 60.84%) 0.7800* C 4 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5268 0.0185 -0.0011 -0.0001 0.2664 -0.0006 0.0001 -0.0025 0.6872 0.0048 -0.0015 -0.0017 0.4223 0.0123 -0.0005 0.0007 0.0094 -0.0012 0.0032 -0.0032 0.0093 -0.0069 -0.0106 0.0007 0.0023 0.0046 ( 39.16%) 0.6258* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0012 -0.0087 -0.0203 -0.0125 24. (1.97056) BD ( 1) C 5- C 6 ( 51.11%) 0.7149* C 5 s( 33.89%)p 1.95( 66.04%)d 0.00( 0.07%) 0.0000 0.5821 -0.0027 0.0012 -0.0005 -0.2242 0.0096 -0.0022 -0.0014 -0.6704 0.0088 -0.0027 -0.0006 -0.4006 -0.0050 -0.0045 -0.0038 0.0114 0.0030 0.0033 0.0038 0.0068 0.0099 -0.0155 -0.0029 0.0094 -0.0075 ( 48.89%) 0.6992* C 6 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 0.5999 -0.0052 0.0016 -0.0011 0.2537 0.0045 -0.0038 -0.0009 0.6245 0.0053 -0.0116 0.0015 0.4287 -0.0255 -0.0019 0.0020 0.0176 0.0001 0.0053 -0.0031 0.0144 -0.0079 -0.0203 0.0000 0.0011 0.0048 25. (1.64208) BD ( 2) C 5- C 6 ( 50.06%) 0.7075* C 5 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0079 -0.0008 0.0009 0.0003 -0.9450 -0.0029 -0.0069 0.0095 0.3263 0.0052 0.0013 -0.0045 -0.0057 0.0007 0.0018 -0.0019 0.0052 0.0042 0.0117 0.0043 -0.0049 -0.0025 0.0046 0.0035 0.0003 0.0000 ( 49.94%) 0.7067* C 6 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0076 -0.0041 0.0005 0.0001 -0.9291 -0.0074 -0.0069 0.0041 0.3688 0.0034 0.0038 0.0005 0.0014 -0.0045 0.0018 -0.0002 -0.0154 0.0015 0.0022 0.0019 0.0002 -0.0008 -0.0158 0.0002 0.0001 0.0000 26. (1.96988) BD ( 1) C 5- C 8 ( 50.00%) 0.7071* C 5 s( 32.11%)p 2.11( 67.85%)d 0.00( 0.05%) 0.0000 0.5666 0.0039 -0.0019 0.0008 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.8235 0.0178 0.0022 0.0081 0.0049 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0046 0.0156 0.0110 ( 50.00%) 0.7071* C 8 s( 32.11%)p 2.11( 67.85%)d 0.00( 0.05%) 0.0000 0.5666 0.0039 -0.0019 0.0008 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.8235 -0.0178 -0.0022 -0.0081 -0.0049 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0046 0.0156 0.0110 27. (1.98005) BD ( 1) C 6- H 7 ( 60.84%) 0.7800* C 6 s( 27.79%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5268 0.0185 -0.0011 -0.0001 -0.2678 0.0006 -0.0001 0.0025 -0.6867 -0.0048 0.0015 0.0017 0.4223 0.0123 -0.0005 0.0007 0.0094 -0.0011 -0.0032 0.0032 -0.0093 0.0069 -0.0106 0.0007 0.0023 0.0046 ( 39.16%) 0.6258* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0012 0.0087 0.0203 -0.0125 28. (1.97053) BD ( 1) C 8- C 9 ( 51.11%) 0.7149* C 8 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0000 0.5821 -0.0027 0.0012 -0.0005 -0.2372 0.0095 -0.0023 -0.0012 0.6659 -0.0089 0.0026 0.0007 0.4006 0.0050 0.0045 0.0038 -0.0114 -0.0030 -0.0035 -0.0039 0.0068 0.0099 -0.0156 -0.0029 0.0094 -0.0075 ( 48.89%) 0.6992* C 9 s( 36.00%)p 1.77( 63.90%)d 0.00( 0.11%) 0.0000 0.6000 -0.0052 0.0016 -0.0011 0.2455 0.0044 -0.0039 -0.0009 -0.6278 -0.0054 0.0116 -0.0015 -0.4287 0.0255 0.0019 -0.0020 -0.0176 0.0000 -0.0054 0.0031 0.0143 -0.0078 -0.0204 0.0000 0.0011 0.0048 29. (1.97056) BD ( 1) C 8- C 13 ( 51.11%) 0.7149* C 8 s( 33.89%)p 1.95( 66.04%)d 0.00( 0.07%) 0.0000 0.5821 -0.0027 0.0012 -0.0005 0.2242 -0.0096 0.0022 0.0014 -0.6704 0.0088 -0.0027 -0.0006 0.4006 0.0050 0.0045 0.0038 -0.0114 -0.0030 0.0033 0.0038 -0.0068 -0.0099 -0.0155 -0.0029 0.0094 -0.0075 ( 48.89%) 0.6992* C 13 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 0.5999 -0.0052 0.0016 -0.0011 -0.2537 -0.0045 0.0038 0.0009 0.6245 0.0053 -0.0116 0.0015 -0.4287 0.0255 0.0019 -0.0020 -0.0176 -0.0001 0.0053 -0.0031 -0.0144 0.0079 -0.0203 0.0000 0.0011 0.0048 30. (1.64208) BD ( 2) C 8- C 13 ( 50.06%) 0.7075* C 8 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0079 -0.0008 0.0009 0.0003 0.9450 0.0029 0.0069 -0.0095 0.3263 0.0052 0.0013 -0.0045 0.0057 -0.0007 -0.0018 0.0019 -0.0052 -0.0042 0.0117 0.0043 0.0049 0.0025 0.0046 0.0035 0.0003 0.0000 ( 49.94%) 0.7067* C 13 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0076 -0.0041 0.0005 0.0001 0.9291 0.0074 0.0069 -0.0041 0.3688 0.0034 0.0038 0.0005 -0.0014 0.0045 -0.0018 0.0002 0.0154 -0.0015 0.0022 0.0019 -0.0002 0.0008 -0.0158 0.0002 0.0001 0.0000 31. (1.97763) BD ( 1) C 9- C 10 ( 50.27%) 0.7090* C 9 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6003 -0.0173 -0.0004 0.0010 -0.0070 0.0133 -0.0017 0.0002 0.0270 -0.0389 0.0039 -0.0007 0.7972 -0.0144 -0.0025 0.0065 -0.0077 -0.0048 0.0022 0.0007 -0.0064 -0.0021 -0.0092 -0.0057 0.0290 -0.0056 ( 49.73%) 0.7052* C 10 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0106 -0.0001 -0.0005 -0.0070 -0.0138 0.0018 0.0004 0.0266 0.0372 -0.0045 -0.0009 -0.7967 -0.0152 -0.0083 -0.0040 -0.0075 -0.0049 -0.0016 -0.0006 0.0050 0.0020 -0.0090 -0.0059 0.0292 -0.0056 32. (1.66799) BD ( 2) C 9- C 10 ( 50.20%) 0.7085* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 -0.0027 0.0004 0.0002 -0.9316 -0.0115 -0.0143 0.0043 -0.3624 -0.0055 -0.0064 -0.0001 0.0017 0.0025 -0.0022 0.0002 0.0090 0.0006 -0.0138 0.0045 -0.0042 0.0024 -0.0095 -0.0013 -0.0006 -0.0002 ( 49.80%) 0.7057* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0010 -0.0006 0.0000 -0.9349 0.0163 0.0102 0.0024 -0.3537 0.0053 0.0052 -0.0002 -0.0035 0.0001 -0.0001 -0.0004 0.0086 0.0001 0.0155 -0.0033 0.0055 -0.0020 -0.0084 -0.0007 0.0004 0.0001 33. (1.98005) BD ( 1) C 9- H 18 ( 60.84%) 0.7800* C 9 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5268 0.0185 -0.0011 -0.0001 -0.2664 0.0006 -0.0001 0.0025 0.6872 0.0048 -0.0015 -0.0017 -0.4223 -0.0123 0.0005 -0.0007 -0.0094 0.0012 0.0032 -0.0032 -0.0093 0.0069 -0.0106 0.0007 0.0023 0.0046 ( 39.16%) 0.6258* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0012 0.0087 -0.0203 0.0125 34. (1.97859) BD ( 1) C 10- C 11 ( 50.09%) 0.7077* C 10 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 0.5993 -0.0123 0.0000 0.0006 0.2368 -0.0019 0.0038 -0.0007 -0.6303 0.0048 -0.0103 -0.0029 0.4290 0.0459 -0.0022 0.0007 -0.0173 -0.0009 0.0042 -0.0033 -0.0134 0.0071 -0.0203 -0.0010 0.0011 0.0047 ( 49.91%) 0.7065* C 11 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0118 -0.0001 0.0001 -0.2441 -0.0118 -0.0029 0.0009 0.6624 0.0319 0.0036 0.0016 -0.3734 0.0254 -0.0105 -0.0025 -0.0153 -0.0001 0.0061 -0.0026 -0.0182 0.0060 -0.0183 -0.0003 0.0090 0.0083 35. (1.98106) BD ( 1) C 10- H 17 ( 60.73%) 0.7793* C 10 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5267 0.0193 0.0002 -0.0001 -0.2622 0.0037 -0.0008 0.0020 0.6890 -0.0116 0.0001 -0.0010 0.4221 -0.0061 -0.0010 -0.0003 -0.0089 0.0011 -0.0037 0.0027 0.0093 -0.0071 -0.0105 0.0009 0.0001 0.0041 ( 39.27%) 0.6267* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0012 0.0076 -0.0204 -0.0116 36. (1.97860) BD ( 1) C 11- C 12 ( 49.91%) 0.7065* C 11 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0118 -0.0001 0.0001 0.2424 0.0118 0.0029 -0.0008 -0.6631 -0.0319 -0.0036 -0.0016 -0.3734 0.0254 -0.0105 -0.0025 -0.0154 -0.0001 -0.0060 0.0026 0.0182 -0.0060 -0.0183 -0.0003 0.0090 0.0083 ( 50.09%) 0.7077* C 12 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 0.5993 -0.0123 0.0000 0.0006 -0.2371 0.0019 -0.0038 0.0007 0.6302 -0.0048 0.0103 0.0029 0.4290 0.0459 -0.0022 0.0007 -0.0173 -0.0009 -0.0042 0.0033 0.0134 -0.0071 -0.0203 -0.0010 0.0011 0.0047 37. (1.66060) BD ( 2) C 11- C 12 ( 50.31%) 0.7093* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 0.0001 0.0000 0.0001 0.9384 -0.0178 -0.0118 -0.0033 0.3443 -0.0060 -0.0070 -0.0001 -0.0009 0.0001 -0.0002 0.0000 -0.0054 0.0027 -0.0171 0.0009 -0.0079 -0.0003 0.0049 -0.0022 0.0002 0.0000 ( 49.69%) 0.7049* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0009 -0.0006 0.0001 0.9355 -0.0171 -0.0119 -0.0028 0.3520 -0.0055 -0.0063 0.0004 -0.0013 0.0005 -0.0004 -0.0002 0.0145 -0.0023 -0.0030 -0.0025 -0.0013 -0.0011 -0.0135 0.0014 0.0000 0.0000 38. (1.98129) BD ( 1) C 11- H 16 ( 60.71%) 0.7792* C 11 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) 0.0000 0.5291 0.0199 0.0002 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.8480 -0.0109 0.0003 0.0005 -0.0024 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0036 0.0167 -0.0070 ( 39.29%) 0.6268* H 16 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0000 -0.0011 0.0000 0.0000 -0.0255 39. (1.97762) BD ( 1) C 12- C 13 ( 49.73%) 0.7052* C 12 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0106 -0.0001 -0.0005 0.0082 0.0138 -0.0018 -0.0004 -0.0262 -0.0373 0.0045 0.0009 -0.7967 -0.0152 -0.0084 -0.0040 -0.0075 -0.0049 0.0016 0.0006 -0.0050 -0.0020 -0.0090 -0.0059 0.0292 -0.0056 ( 50.27%) 0.7090* C 13 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6003 -0.0173 -0.0004 0.0010 0.0069 -0.0133 0.0017 -0.0002 -0.0271 0.0389 -0.0039 0.0007 0.7972 -0.0144 -0.0025 0.0065 -0.0077 -0.0048 -0.0022 -0.0007 0.0064 0.0021 -0.0092 -0.0057 0.0290 -0.0056 40. (1.98107) BD ( 1) C 12- H 15 ( 60.73%) 0.7793* C 12 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5267 0.0193 0.0002 -0.0001 0.2597 -0.0037 0.0008 -0.0020 -0.6899 0.0116 -0.0001 0.0010 0.4222 -0.0061 -0.0010 -0.0003 -0.0089 0.0011 0.0037 -0.0027 -0.0093 0.0071 -0.0104 0.0009 0.0001 0.0041 ( 39.27%) 0.6267* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0003 -0.0012 -0.0076 0.0204 -0.0116 41. (1.98005) BD ( 1) C 13- H 14 ( 60.84%) 0.7800* C 13 s( 27.79%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 0.5268 0.0185 -0.0011 -0.0001 0.2678 -0.0006 0.0001 -0.0025 -0.6867 -0.0048 0.0015 0.0017 -0.4223 -0.0123 0.0005 -0.0007 -0.0094 0.0011 -0.0032 0.0032 0.0093 -0.0069 -0.0106 0.0007 0.0023 0.0046 ( 39.16%) 0.6258* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0012 -0.0087 0.0203 0.0125 ---------------- non-Lewis ---------------------------------------------------- 42. (0.01588) BD*( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 -0.5993 0.0123 0.0000 -0.0006 -0.2371 0.0019 -0.0038 0.0007 -0.6302 0.0048 -0.0103 -0.0029 0.4290 0.0459 -0.0022 0.0007 -0.0173 -0.0009 0.0042 -0.0033 0.0134 -0.0071 0.0203 0.0010 -0.0011 -0.0047 ( 50.09%) -0.7077* C 2 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 -0.5991 0.0118 0.0001 -0.0001 0.2424 0.0118 0.0029 -0.0008 0.6631 0.0319 0.0036 0.0016 -0.3734 0.0254 -0.0105 -0.0025 -0.0154 -0.0001 0.0060 -0.0026 0.0182 -0.0060 0.0183 0.0003 -0.0090 -0.0083 43. (0.33591) BD*( 2) C 1- C 2 ( 50.31%) 0.7093* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 0.0009 0.0006 -0.0001 0.9355 -0.0171 -0.0119 -0.0028 -0.3520 0.0055 0.0063 -0.0004 -0.0013 0.0005 -0.0004 -0.0002 0.0145 -0.0023 0.0030 0.0025 -0.0013 -0.0011 0.0135 -0.0014 0.0000 0.0000 ( 49.69%) -0.7049* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 -0.0001 0.0000 -0.0001 0.9384 -0.0178 -0.0118 -0.0033 -0.3443 0.0060 0.0070 0.0001 -0.0009 0.0001 -0.0002 0.0000 -0.0054 0.0027 0.0171 -0.0009 -0.0079 -0.0003 -0.0049 0.0022 -0.0002 0.0000 44. (0.01521) BD*( 1) C 1- C 6 ( 50.27%) 0.7090* C 1 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0106 -0.0001 -0.0005 -0.0082 -0.0138 0.0018 0.0004 -0.0262 -0.0373 0.0045 0.0009 0.7967 0.0152 0.0084 0.0040 0.0075 0.0049 0.0016 0.0006 0.0050 0.0020 -0.0090 -0.0059 0.0292 -0.0056 ( 49.73%) -0.7052* C 6 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6003 -0.0173 -0.0004 0.0010 -0.0069 0.0133 -0.0017 0.0002 -0.0271 0.0389 -0.0039 0.0007 -0.7972 0.0144 0.0025 -0.0065 0.0077 0.0048 -0.0022 -0.0007 -0.0064 -0.0021 -0.0092 -0.0057 0.0290 -0.0056 45. (0.01392) BD*( 1) C 1- H 22 ( 39.27%) 0.6267* C 1 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5267 -0.0193 -0.0002 0.0001 0.2597 -0.0037 0.0008 -0.0020 0.6899 -0.0116 0.0001 -0.0010 0.4222 -0.0061 -0.0010 -0.0003 -0.0089 0.0011 -0.0037 0.0027 -0.0093 0.0071 0.0104 -0.0009 -0.0001 -0.0041 ( 60.73%) -0.7793* H 22 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0012 -0.0076 -0.0204 -0.0116 46. (0.01588) BD*( 1) C 2- C 3 ( 50.09%) 0.7077* C 2 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0118 -0.0001 0.0001 0.2441 0.0118 0.0029 -0.0009 0.6624 0.0319 0.0036 0.0016 0.3734 -0.0254 0.0105 0.0025 0.0153 0.0001 0.0061 -0.0026 0.0182 -0.0060 -0.0183 -0.0003 0.0090 0.0083 ( 49.91%) -0.7065* C 3 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 0.5993 -0.0123 0.0000 0.0006 -0.2368 0.0019 -0.0038 0.0007 -0.6303 0.0048 -0.0103 -0.0029 -0.4290 -0.0459 0.0022 -0.0007 0.0173 0.0009 0.0042 -0.0033 0.0134 -0.0071 -0.0203 -0.0010 0.0011 0.0047 47. (0.01385) BD*( 1) C 2- H 21 ( 39.29%) 0.6268* C 2 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) 0.0000 -0.5291 -0.0199 -0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.8480 -0.0109 0.0003 0.0005 -0.0024 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0025 0.0036 -0.0167 0.0070 ( 60.71%) -0.7792* H 21 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0000 0.0011 0.0000 0.0000 -0.0255 48. (0.01521) BD*( 1) C 3- C 4 ( 50.27%) 0.7090* C 3 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0106 -0.0001 -0.0005 0.0070 0.0138 -0.0018 -0.0004 0.0266 0.0372 -0.0045 -0.0009 0.7967 0.0152 0.0083 0.0040 0.0075 0.0049 -0.0016 -0.0006 -0.0050 -0.0020 -0.0090 -0.0059 0.0292 -0.0056 ( 49.73%) -0.7052* C 4 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6003 -0.0173 -0.0004 0.0010 0.0070 -0.0133 0.0017 -0.0002 0.0270 -0.0389 0.0039 -0.0007 -0.7972 0.0144 0.0025 -0.0065 0.0077 0.0048 0.0022 0.0007 0.0064 0.0021 -0.0092 -0.0057 0.0290 -0.0056 49. (0.32569) BD*( 2) C 3- C 4 ( 50.20%) 0.7085* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0010 0.0006 0.0000 -0.9349 0.0163 0.0102 0.0024 0.3537 -0.0053 -0.0052 0.0002 -0.0035 0.0001 -0.0001 -0.0004 0.0086 0.0001 -0.0155 0.0033 0.0055 -0.0020 0.0084 0.0007 -0.0004 -0.0001 ( 49.80%) -0.7057* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0031 0.0027 -0.0004 -0.0002 -0.9316 -0.0115 -0.0143 0.0043 0.3624 0.0055 0.0064 0.0001 0.0017 0.0025 -0.0022 0.0002 0.0090 0.0006 0.0138 -0.0045 -0.0042 0.0024 0.0095 0.0013 0.0006 0.0002 50. (0.01392) BD*( 1) C 3- H 20 ( 39.27%) 0.6267* C 3 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5267 -0.0193 -0.0002 0.0001 -0.2622 0.0037 -0.0008 0.0020 -0.6890 0.0116 -0.0001 0.0010 0.4221 -0.0061 -0.0010 -0.0003 -0.0089 0.0011 0.0037 -0.0027 0.0093 -0.0071 0.0105 -0.0009 -0.0001 -0.0041 ( 60.73%) -0.7793* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0012 0.0076 0.0204 -0.0116 51. (0.02403) BD*( 1) C 4- C 5 ( 51.11%) 0.7149* C 4 s( 36.00%)p 1.77( 63.90%)d 0.00( 0.11%) 0.0000 0.6000 -0.0052 0.0016 -0.0011 -0.2455 -0.0044 0.0039 0.0009 -0.6278 -0.0054 0.0116 -0.0015 0.4287 -0.0255 -0.0019 0.0020 0.0176 0.0000 -0.0054 0.0031 -0.0143 0.0078 -0.0204 0.0000 0.0011 0.0048 ( 48.89%) -0.6992* C 5 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0000 0.5821 -0.0027 0.0012 -0.0005 0.2372 -0.0095 0.0023 0.0012 0.6659 -0.0089 0.0026 0.0007 -0.4006 -0.0050 -0.0045 -0.0038 0.0114 0.0030 -0.0035 -0.0039 -0.0068 -0.0099 -0.0156 -0.0029 0.0094 -0.0075 52. (0.01430) BD*( 1) C 4- H 19 ( 39.16%) 0.6258* C 4 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5268 -0.0185 0.0011 0.0001 -0.2664 0.0006 -0.0001 0.0025 -0.6872 -0.0048 0.0015 0.0017 -0.4223 -0.0123 0.0005 -0.0007 -0.0094 0.0012 -0.0032 0.0032 -0.0093 0.0069 0.0106 -0.0007 -0.0023 -0.0046 ( 60.84%) -0.7800* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0012 0.0087 0.0203 0.0125 53. (0.02400) BD*( 1) C 5- C 6 ( 48.89%) 0.6992* C 5 s( 33.89%)p 1.95( 66.04%)d 0.00( 0.07%) 0.0000 -0.5821 0.0027 -0.0012 0.0005 0.2242 -0.0096 0.0022 0.0014 0.6704 -0.0088 0.0027 0.0006 0.4006 0.0050 0.0045 0.0038 -0.0114 -0.0030 -0.0033 -0.0038 -0.0068 -0.0099 0.0155 0.0029 -0.0094 0.0075 ( 51.11%) -0.7149* C 6 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 -0.5999 0.0052 -0.0016 0.0011 -0.2537 -0.0045 0.0038 0.0009 -0.6245 -0.0053 0.0116 -0.0015 -0.4287 0.0255 0.0019 -0.0020 -0.0176 -0.0001 -0.0053 0.0031 -0.0144 0.0079 0.0203 0.0000 -0.0011 -0.0048 54. (0.35814) BD*( 2) C 5- C 6 ( 49.94%) 0.7067* C 5 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0079 -0.0008 0.0009 0.0003 -0.9450 -0.0029 -0.0069 0.0095 0.3263 0.0052 0.0013 -0.0045 -0.0057 0.0007 0.0018 -0.0019 0.0052 0.0042 0.0117 0.0043 -0.0049 -0.0025 0.0046 0.0035 0.0003 0.0000 ( 50.06%) -0.7075* C 6 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0076 -0.0041 0.0005 0.0001 -0.9291 -0.0074 -0.0069 0.0041 0.3688 0.0034 0.0038 0.0005 0.0014 -0.0045 0.0018 -0.0002 -0.0154 0.0015 0.0022 0.0019 0.0002 -0.0008 -0.0158 0.0002 0.0001 0.0000 55. (0.03111) BD*( 1) C 5- C 8 ( 50.00%) 0.7071* C 5 s( 32.11%)p 2.11( 67.85%)d 0.00( 0.05%) 0.0000 0.5666 0.0039 -0.0019 0.0008 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.8235 0.0178 0.0022 0.0081 0.0049 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0046 0.0156 0.0110 ( 50.00%) -0.7071* C 8 s( 32.11%)p 2.11( 67.85%)d 0.00( 0.05%) 0.0000 0.5666 0.0039 -0.0019 0.0008 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.8235 -0.0178 -0.0022 -0.0081 -0.0049 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0046 0.0156 0.0110 56. (0.01430) BD*( 1) C 6- H 7 ( 39.16%) 0.6258* C 6 s( 27.79%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5268 -0.0185 0.0011 0.0001 0.2678 -0.0006 0.0001 -0.0025 0.6867 0.0048 -0.0015 -0.0017 -0.4223 -0.0123 0.0005 -0.0007 -0.0094 0.0011 0.0032 -0.0032 0.0093 -0.0069 0.0106 -0.0007 -0.0023 -0.0046 ( 60.84%) -0.7800* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0012 -0.0087 -0.0203 0.0125 57. (0.02403) BD*( 1) C 8- C 9 ( 48.89%) 0.6992* C 8 s( 33.88%)p 1.95( 66.05%)d 0.00( 0.07%) 0.0000 -0.5821 0.0027 -0.0012 0.0005 0.2372 -0.0095 0.0023 0.0012 -0.6659 0.0089 -0.0026 -0.0007 -0.4006 -0.0050 -0.0045 -0.0038 0.0114 0.0030 0.0035 0.0039 -0.0068 -0.0099 0.0156 0.0029 -0.0094 0.0075 ( 51.11%) -0.7149* C 9 s( 36.00%)p 1.77( 63.90%)d 0.00( 0.11%) 0.0000 -0.6000 0.0052 -0.0016 0.0011 -0.2455 -0.0044 0.0039 0.0009 0.6278 0.0054 -0.0116 0.0015 0.4287 -0.0255 -0.0019 0.0020 0.0176 0.0000 0.0054 -0.0031 -0.0143 0.0078 0.0204 0.0000 -0.0011 -0.0048 58. (0.02400) BD*( 1) C 8- C 13 ( 48.89%) 0.6992* C 8 s( 33.89%)p 1.95( 66.04%)d 0.00( 0.07%) 0.0000 -0.5821 0.0027 -0.0012 0.0005 -0.2242 0.0096 -0.0022 -0.0014 0.6704 -0.0088 0.0027 0.0006 -0.4006 -0.0050 -0.0045 -0.0038 0.0114 0.0030 -0.0033 -0.0038 0.0068 0.0099 0.0155 0.0029 -0.0094 0.0075 ( 51.11%) -0.7149* C 13 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 -0.5999 0.0052 -0.0016 0.0011 0.2537 0.0045 -0.0038 -0.0009 -0.6245 -0.0053 0.0116 -0.0015 0.4287 -0.0255 -0.0019 0.0020 0.0176 0.0001 -0.0053 0.0031 0.0144 -0.0079 0.0203 0.0000 -0.0011 -0.0048 59. (0.35814) BD*( 2) C 8- C 13 ( 49.94%) 0.7067* C 8 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0079 -0.0008 0.0009 0.0003 0.9450 0.0029 0.0069 -0.0095 0.3263 0.0052 0.0013 -0.0045 0.0057 -0.0007 -0.0018 0.0019 -0.0052 -0.0042 0.0117 0.0043 0.0049 0.0025 0.0046 0.0035 0.0003 0.0000 ( 50.06%) -0.7075* C 13 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0076 -0.0041 0.0005 0.0001 0.9291 0.0074 0.0069 -0.0041 0.3688 0.0034 0.0038 0.0005 -0.0014 0.0045 -0.0018 0.0002 0.0154 -0.0015 0.0022 0.0019 -0.0002 0.0008 -0.0158 0.0002 0.0001 0.0000 60. (0.01521) BD*( 1) C 9- C 10 ( 49.73%) 0.7052* C 9 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 -0.6003 0.0173 0.0004 -0.0010 0.0070 -0.0133 0.0017 -0.0002 -0.0270 0.0389 -0.0039 0.0007 -0.7972 0.0144 0.0025 -0.0065 0.0077 0.0048 -0.0022 -0.0007 0.0064 0.0021 0.0092 0.0057 -0.0290 0.0056 ( 50.27%) -0.7090* C 10 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 -0.6011 0.0106 0.0001 0.0005 0.0070 0.0138 -0.0018 -0.0004 -0.0266 -0.0372 0.0045 0.0009 0.7967 0.0152 0.0083 0.0040 0.0075 0.0049 0.0016 0.0006 -0.0050 -0.0020 0.0090 0.0059 -0.0292 0.0056 61. (0.32569) BD*( 2) C 9- C 10 ( 49.80%) 0.7057* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 -0.0027 0.0004 0.0002 -0.9316 -0.0115 -0.0143 0.0043 -0.3624 -0.0055 -0.0064 -0.0001 0.0017 0.0025 -0.0022 0.0002 0.0090 0.0006 -0.0138 0.0045 -0.0042 0.0024 -0.0095 -0.0013 -0.0006 -0.0002 ( 50.20%) -0.7085* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0010 -0.0006 0.0000 -0.9349 0.0163 0.0102 0.0024 -0.3537 0.0053 0.0052 -0.0002 -0.0035 0.0001 -0.0001 -0.0004 0.0086 0.0001 0.0155 -0.0033 0.0055 -0.0020 -0.0084 -0.0007 0.0004 0.0001 62. (0.01430) BD*( 1) C 9- H 18 ( 39.16%) 0.6258* C 9 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5268 -0.0185 0.0011 0.0001 0.2664 -0.0006 0.0001 -0.0025 -0.6872 -0.0048 0.0015 0.0017 0.4223 0.0123 -0.0005 0.0007 0.0094 -0.0012 -0.0032 0.0032 0.0093 -0.0069 0.0106 -0.0007 -0.0023 -0.0046 ( 60.84%) -0.7800* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0012 -0.0087 0.0203 -0.0125 63. (0.01588) BD*( 1) C 10- C 11 ( 49.91%) 0.7065* C 10 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 -0.5993 0.0123 0.0000 -0.0006 -0.2368 0.0019 -0.0038 0.0007 0.6303 -0.0048 0.0103 0.0029 -0.4290 -0.0459 0.0022 -0.0007 0.0173 0.0009 -0.0042 0.0033 0.0134 -0.0071 0.0203 0.0010 -0.0011 -0.0047 ( 50.09%) -0.7077* C 11 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 -0.5991 0.0118 0.0001 -0.0001 0.2441 0.0118 0.0029 -0.0009 -0.6624 -0.0319 -0.0036 -0.0016 0.3734 -0.0254 0.0105 0.0025 0.0153 0.0001 -0.0061 0.0026 0.0182 -0.0060 0.0183 0.0003 -0.0090 -0.0083 64. (0.01392) BD*( 1) C 10- H 17 ( 39.27%) 0.6267* C 10 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5267 -0.0193 -0.0002 0.0001 0.2622 -0.0037 0.0008 -0.0020 -0.6890 0.0116 -0.0001 0.0010 -0.4221 0.0061 0.0010 0.0003 0.0089 -0.0011 0.0037 -0.0027 -0.0093 0.0071 0.0105 -0.0009 -0.0001 -0.0041 ( 60.73%) -0.7793* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0012 -0.0076 0.0204 0.0116 65. (0.01588) BD*( 1) C 11- C 12 ( 50.09%) 0.7077* C 11 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5991 -0.0118 -0.0001 0.0001 0.2424 0.0118 0.0029 -0.0008 -0.6631 -0.0319 -0.0036 -0.0016 -0.3734 0.0254 -0.0105 -0.0025 -0.0154 -0.0001 -0.0060 0.0026 0.0182 -0.0060 -0.0183 -0.0003 0.0090 0.0083 ( 49.91%) -0.7065* C 12 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 0.5993 -0.0123 0.0000 0.0006 -0.2371 0.0019 -0.0038 0.0007 0.6302 -0.0048 0.0103 0.0029 0.4290 0.0459 -0.0022 0.0007 -0.0173 -0.0009 -0.0042 0.0033 0.0134 -0.0071 -0.0203 -0.0010 0.0011 0.0047 66. (0.33591) BD*( 2) C 11- C 12 ( 49.69%) 0.7049* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 0.0001 0.0000 0.0001 0.9384 -0.0178 -0.0118 -0.0033 0.3443 -0.0060 -0.0070 -0.0001 -0.0009 0.0001 -0.0002 0.0000 -0.0054 0.0027 -0.0171 0.0009 -0.0079 -0.0003 0.0049 -0.0022 0.0002 0.0000 ( 50.31%) -0.7093* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 -0.0009 -0.0006 0.0001 0.9355 -0.0171 -0.0119 -0.0028 0.3520 -0.0055 -0.0063 0.0004 -0.0013 0.0005 -0.0004 -0.0002 0.0145 -0.0023 -0.0030 -0.0025 -0.0013 -0.0011 -0.0135 0.0014 0.0000 0.0000 67. (0.01385) BD*( 1) C 11- H 16 ( 39.29%) 0.6268* C 11 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) 0.0000 -0.5291 -0.0199 -0.0002 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.8480 0.0109 -0.0003 -0.0005 0.0024 0.0032 0.0000 0.0000 0.0000 0.0000 0.0025 0.0036 -0.0167 0.0070 ( 60.71%) -0.7792* H 16 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0000 0.0011 0.0000 0.0000 0.0255 68. (0.01521) BD*( 1) C 12- C 13 ( 50.27%) 0.7090* C 12 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0106 -0.0001 -0.0005 0.0082 0.0138 -0.0018 -0.0004 -0.0262 -0.0373 0.0045 0.0009 -0.7967 -0.0152 -0.0084 -0.0040 -0.0075 -0.0049 0.0016 0.0006 -0.0050 -0.0020 -0.0090 -0.0059 0.0292 -0.0056 ( 49.73%) -0.7052* C 13 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0000 0.6003 -0.0173 -0.0004 0.0010 0.0069 -0.0133 0.0017 -0.0002 -0.0271 0.0389 -0.0039 0.0007 0.7972 -0.0144 -0.0025 0.0065 -0.0077 -0.0048 -0.0022 -0.0007 0.0064 0.0021 -0.0092 -0.0057 0.0290 -0.0056 69. (0.01392) BD*( 1) C 12- H 15 ( 39.27%) 0.6267* C 12 s( 27.78%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5267 -0.0193 -0.0002 0.0001 -0.2597 0.0037 -0.0008 0.0020 0.6899 -0.0116 0.0001 -0.0010 -0.4222 0.0061 0.0010 0.0003 0.0089 -0.0011 -0.0037 0.0027 0.0093 -0.0071 0.0104 -0.0009 -0.0001 -0.0041 ( 60.73%) -0.7793* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0003 0.0012 0.0076 -0.0204 0.0116 70. (0.01430) BD*( 1) C 13- H 14 ( 39.16%) 0.6258* C 13 s( 27.79%)p 2.60( 72.18%)d 0.00( 0.04%) 0.0000 -0.5268 -0.0185 0.0011 0.0001 -0.2678 0.0006 -0.0001 0.0025 0.6867 0.0048 -0.0015 -0.0017 0.4223 0.0123 -0.0005 0.0007 0.0094 -0.0011 0.0032 -0.0032 -0.0093 0.0069 0.0106 -0.0007 -0.0023 -0.0046 ( 60.84%) -0.7800* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0012 0.0087 -0.0203 -0.0125 71. (0.00581) RY ( 1) C 1 s( 0.07%)p99.99( 89.68%)d99.99( 10.25%) 0.0000 0.0222 0.0111 -0.0014 -0.0077 0.0096 0.2836 -0.0093 -0.0152 0.0251 0.7714 -0.0008 -0.0399 0.0160 0.4637 -0.0396 -0.0433 0.0216 -0.0234 -0.0343 -0.0831 -0.1041 -0.2278 -0.0292 0.0235 0.0919 0.1442 72. (0.00165) RY ( 2) C 1 s( 0.05%)p99.99( 99.28%)d14.10( 0.67%) 0.0000 -0.0031 0.0186 0.0109 -0.0002 -0.0075 0.1346 -0.0611 0.0301 -0.0215 0.4532 -0.0665 0.0888 0.0390 -0.8258 0.2003 -0.1680 -0.0279 0.0124 0.0098 -0.0140 0.0138 -0.0323 0.0024 -0.0183 0.0226 -0.0582 73. (0.00098) RY ( 3) C 1 s( 0.33%)p99.99( 87.06%)d38.29( 12.61%) 0.0000 0.0004 0.0574 -0.0009 0.0004 0.0123 0.8201 0.3030 -0.0835 -0.0057 -0.2881 -0.1132 0.0372 0.0021 -0.0382 -0.0030 -0.0194 0.2145 0.0640 0.1630 0.0345 -0.0888 -0.0322 0.1894 0.0579 0.0087 0.0058 74. (0.00049) RY ( 4) C 1 s( 16.96%)p 0.18( 3.05%)d 4.72( 79.99%) 0.0000 0.0016 0.4110 -0.0256 -0.0001 -0.0066 -0.0336 -0.0849 -0.0371 0.0061 -0.0925 0.0503 -0.0596 0.0017 -0.0642 -0.0303 -0.0325 0.1657 -0.1758 -0.6828 0.2000 -0.0987 -0.2621 0.3529 -0.0175 0.1617 0.0762 75. (0.00046) RY ( 5) C 1 s( 29.33%)p 0.09( 2.75%)d 2.32( 67.91%) 0.0000 0.0031 0.5405 -0.0326 0.0074 0.0063 -0.0872 0.0153 0.0017 0.0037 -0.0955 -0.0248 -0.0696 0.0026 -0.0499 -0.0230 -0.0451 -0.3801 -0.0084 0.2886 -0.3070 -0.5307 -0.0499 -0.0535 0.1780 0.1689 0.0992 76. (0.00028) RY ( 6) C 1 s( 0.88%)p30.13( 26.41%)d82.96( 72.71%) 0.0000 0.0011 0.0753 -0.0306 0.0464 0.0017 0.0112 -0.0332 -0.0701 0.0036 0.0034 -0.0569 -0.2314 -0.0020 0.0278 0.2530 0.3693 0.0536 0.2123 -0.0405 -0.1376 -0.1512 -0.3701 -0.0842 -0.2552 -0.2340 -0.6098 77. (0.00010) RY ( 7) C 1 s( 2.53%)p 6.42( 16.22%)d32.17( 81.26%) 78. (0.00004) RY ( 8) C 1 s( 29.74%)p 1.36( 40.45%)d 1.00( 29.82%) 79. (0.00003) RY ( 9) C 1 s( 16.55%)p 3.35( 55.48%)d 1.69( 27.97%) 80. (0.00001) RY (10) C 1 s( 8.75%)p 7.24( 63.34%)d 3.19( 27.91%) 81. (0.00001) RY (11) C 1 s( 2.86%)p 7.46( 21.32%)d26.52( 75.82%) 82. (0.00001) RY (12) C 1 s( 22.55%)p 0.57( 12.86%)d 2.86( 64.59%) 83. (0.00001) RY (13) C 1 s( 54.95%)p 0.33( 18.15%)d 0.49( 26.90%) 84. (0.00001) RY (14) C 1 s( 30.56%)p 1.44( 44.12%)d 0.83( 25.32%) 85. (0.00000) RY (15) C 1 s( 32.18%)p 1.11( 35.67%)d 1.00( 32.15%) 86. (0.00000) RY (16) C 1 s( 6.57%)p 5.03( 33.06%)d 9.19( 60.37%) 87. (0.00000) RY (17) C 1 s( 2.63%)p22.98( 60.54%)d13.98( 36.83%) 88. (0.00000) RY (18) C 1 s( 7.41%)p 2.84( 21.08%)d 9.65( 71.51%) 89. (0.00000) RY (19) C 1 s( 16.37%)p 2.69( 44.04%)d 2.42( 39.58%) 90. (0.00000) RY (20) C 1 s( 12.00%)p 3.58( 42.98%)d 3.75( 45.02%) 91. (0.00000) RY (21) C 1 s( 0.06%)p99.99( 14.01%)d99.99( 85.93%) 92. (0.00000) RY (22) C 1 s( 6.83%)p10.04( 68.57%)d 3.60( 24.60%) 93. (0.00546) RY ( 1) C 2 s( 0.18%)p99.99( 90.37%)d51.89( 9.45%) 0.0000 -0.0224 0.0306 -0.0109 0.0162 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0279 -0.9483 0.0396 0.0450 -0.0730 -0.1170 0.0000 0.0000 0.0000 0.0000 0.0843 0.1351 0.0474 0.2189 94. (0.00144) RY ( 2) C 2 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0151 0.1566 -0.1488 0.0807 -0.0381 0.9114 -0.2517 0.2004 0.0000 0.0001 0.0001 0.0000 0.0056 -0.0028 -0.0833 -0.0179 -0.0065 0.0603 0.0051 -0.0023 0.0002 0.0000 95. (0.00117) RY ( 3) C 2 s( 0.00%)p 1.00( 88.26%)d 0.13( 11.74%) 0.0000 0.0000 0.0003 0.0003 0.0004 -0.0106 -0.8590 -0.2917 0.0465 0.0123 0.1339 0.1806 -0.0812 0.0001 0.0005 0.0009 0.0001 0.0356 -0.0175 -0.2972 -0.0972 0.1280 0.0209 0.0324 -0.0145 0.0015 0.0002 96. (0.00050) RY ( 4) C 2 s( 39.81%)p 0.08( 3.34%)d 1.43( 56.85%) 0.0000 0.0054 0.6308 -0.0130 -0.0017 -0.0005 -0.0027 -0.0010 0.0002 0.0002 0.0009 0.0005 -0.0002 0.0086 -0.1450 0.0017 -0.1108 0.1376 0.1120 -0.0010 -0.0003 0.0004 0.0001 -0.1985 -0.0807 -0.6199 -0.3269 97. (0.00043) RY ( 5) C 2 s( 0.20%)p 1.50( 0.30%)d99.99( 99.51%) 0.0000 0.0007 0.0437 0.0034 0.0068 0.0082 0.0443 0.0164 -0.0033 -0.0031 -0.0149 -0.0080 0.0024 0.0015 -0.0009 0.0177 -0.0053 0.6773 -0.3224 0.0166 0.0055 -0.0067 -0.0011 0.5962 -0.2762 -0.0092 -0.0156 98. (0.00030) RY ( 6) C 2 s( 0.00%)p 1.00( 41.52%)d 1.41( 58.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.0426 0.1659 0.0999 -0.0098 0.1120 0.5040 0.3305 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0003 -0.0525 -0.2466 -0.1862 -0.6975 0.0006 -0.0003 0.0000 0.0000 99. (0.00009) RY ( 7) C 2 s( 6.48%)p 3.91( 25.37%)d10.51( 68.15%) 100. (0.00004) RY ( 8) C 2 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 101. (0.00004) RY ( 9) C 2 s( 37.37%)p 0.49( 18.24%)d 1.19( 44.39%) 102. (0.00001) RY (10) C 2 s( 20.30%)p 1.39( 28.23%)d 2.53( 51.46%) 103. (0.00001) RY (11) C 2 s( 0.00%)p 1.00( 2.39%)d40.90( 97.61%) 104. (0.00000) RY (12) C 2 s( 13.56%)p 5.41( 73.38%)d 0.96( 13.06%) 105. (0.00000) RY (13) C 2 s( 19.96%)p 1.85( 36.83%)d 2.17( 43.21%) 106. (0.00000) RY (14) C 2 s( 0.00%)p 1.00( 89.24%)d 0.12( 10.76%) 107. (0.00000) RY (15) C 2 s( 73.51%)p 0.06( 4.09%)d 0.30( 22.40%) 108. (0.00000) RY (16) C 2 s( 8.48%)p 0.00( 0.04%)d10.79( 91.48%) 109. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 33.50%)d 1.99( 66.50%) 110. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 1.81%)d54.35( 98.19%) 111. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 59.99%)d 0.67( 40.01%) 112. (0.00000) RY (20) C 2 s( 69.16%)p 0.14( 9.57%)d 0.31( 21.27%) 113. (0.00000) RY (21) C 2 s( 11.14%)p 0.95( 10.54%)d 7.03( 78.32%) 114. (0.00000) RY (22) C 2 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 115. (0.00581) RY ( 1) C 3 s( 0.07%)p99.99( 89.68%)d99.99( 10.25%) 0.0000 0.0222 0.0110 -0.0014 -0.0077 -0.0101 -0.2832 0.0095 0.0152 -0.0249 -0.7716 0.0007 0.0399 0.0160 0.4637 -0.0396 -0.0433 0.0216 -0.0235 0.0348 0.0830 0.1040 0.2279 -0.0291 0.0234 0.0920 0.1442 116. (0.00165) RY ( 2) C 3 s( 0.05%)p99.99( 99.29%)d13.75( 0.66%) 0.0000 -0.0031 0.0188 0.0109 -0.0002 0.0081 -0.1375 0.0603 -0.0297 0.0213 -0.4521 0.0668 -0.0890 0.0390 -0.8260 0.2003 -0.1680 -0.0262 0.0123 -0.0083 0.0129 -0.0142 0.0329 0.0039 -0.0184 0.0227 -0.0582 117. (0.00100) RY ( 3) C 3 s( 0.28%)p99.99( 85.57%)d51.03( 14.15%) 0.0000 0.0005 0.0526 -0.0006 0.0010 -0.0099 -0.8094 -0.3111 0.0787 0.0046 0.2836 0.1193 -0.0377 0.0020 -0.0318 -0.0020 -0.0188 0.1644 0.0824 -0.2597 0.0123 0.1185 0.0064 0.1437 0.0730 0.0039 0.0050 118. (0.00049) RY ( 4) C 3 s( 26.93%)p 0.14( 3.88%)d 2.57( 69.19%) 0.0000 0.0022 0.5180 -0.0318 0.0013 -0.0063 -0.0254 0.0515 0.0435 -0.0024 0.1380 -0.0335 0.0692 0.0023 -0.0748 -0.0348 -0.0425 0.1023 -0.1670 0.5895 -0.1342 0.2149 0.2687 0.3503 0.0254 0.1930 0.0953 119. (0.00045) RY ( 5) C 3 s( 19.41%)p 0.18( 3.45%)d 3.97( 77.14%) 0.0000 0.0027 0.4397 -0.0266 0.0075 0.0056 0.1590 -0.0023 -0.0172 -0.0074 0.0448 0.0233 0.0594 0.0021 -0.0341 -0.0160 -0.0360 -0.4248 0.0205 -0.4010 0.3425 0.4889 -0.0067 -0.1412 0.1714 0.1321 0.0812 120. (0.00028) RY ( 6) C 3 s( 0.88%)p30.11( 26.41%)d82.89( 72.71%) 0.0000 0.0011 0.0754 -0.0306 0.0464 -0.0017 -0.0110 0.0332 0.0701 -0.0036 -0.0035 0.0569 0.2314 -0.0020 0.0278 0.2530 0.3693 0.0534 0.2123 0.0402 0.1378 0.1513 0.3700 -0.0844 -0.2551 -0.2340 -0.6098 121. (0.00010) RY ( 7) C 3 s( 2.53%)p 6.42( 16.22%)d32.18( 81.26%) 122. (0.00004) RY ( 8) C 3 s( 29.74%)p 1.36( 40.45%)d 1.00( 29.82%) 123. (0.00003) RY ( 9) C 3 s( 16.54%)p 3.35( 55.47%)d 1.69( 27.98%) 124. (0.00001) RY (10) C 3 s( 8.75%)p 7.23( 63.33%)d 3.19( 27.92%) 125. (0.00001) RY (11) C 3 s( 2.86%)p 7.45( 21.31%)d26.52( 75.83%) 126. (0.00001) RY (12) C 3 s( 22.55%)p 0.57( 12.87%)d 2.86( 64.59%) 127. (0.00001) RY (13) C 3 s( 54.93%)p 0.33( 18.16%)d 0.49( 26.91%) 128. (0.00001) RY (14) C 3 s( 30.57%)p 1.44( 44.11%)d 0.83( 25.32%) 129. (0.00000) RY (15) C 3 s( 32.19%)p 1.11( 35.66%)d 1.00( 32.15%) 130. (0.00000) RY (16) C 3 s( 2.63%)p22.98( 60.54%)d13.98( 36.82%) 131. (0.00000) RY (17) C 3 s( 6.57%)p 5.03( 33.06%)d 9.19( 60.37%) 132. (0.00000) RY (18) C 3 s( 12.01%)p 3.58( 42.98%)d 3.75( 45.01%) 133. (0.00000) RY (19) C 3 s( 16.37%)p 2.69( 44.04%)d 2.42( 39.58%) 134. (0.00000) RY (20) C 3 s( 7.41%)p 2.84( 21.08%)d 9.65( 71.52%) 135. (0.00000) RY (21) C 3 s( 0.06%)p99.99( 14.01%)d99.99( 85.93%) 136. (0.00000) RY (22) C 3 s( 6.83%)p10.05( 68.58%)d 3.60( 24.60%) 137. (0.00548) RY ( 1) C 4 s( 0.36%)p99.99( 91.16%)d23.31( 8.47%) 0.0000 0.0202 0.0433 -0.0367 -0.0021 -0.0060 0.2570 -0.0140 0.0071 -0.0217 0.7158 -0.0383 0.0342 -0.0163 0.5712 0.0449 0.0366 0.0001 -0.0326 -0.0265 -0.0779 -0.0895 -0.2245 -0.0031 0.0344 0.0597 0.1172 138. (0.00165) RY ( 2) C 4 s( 0.17%)p99.99( 90.27%)d56.41( 9.56%) 0.0000 -0.0095 0.0297 0.0121 0.0240 -0.0051 -0.1694 0.0400 0.0102 -0.0179 -0.4570 0.0703 0.0302 0.0265 0.7672 -0.2325 -0.1178 -0.0253 -0.0716 0.0223 0.0826 0.1796 0.1519 0.0606 0.0682 -0.1171 0.0719 139. (0.00106) RY ( 3) C 4 s( 0.49%)p99.99( 83.88%)d32.16( 15.63%) 0.0000 0.0026 0.0674 0.0099 0.0146 -0.0121 0.7847 0.3410 0.0682 0.0039 -0.2915 -0.1286 -0.0154 -0.0001 -0.0119 0.0119 0.0035 0.2724 0.0033 -0.0573 0.1127 -0.0093 -0.0856 0.2401 0.0146 -0.0278 -0.0033 140. (0.00053) RY ( 4) C 4 s( 27.68%)p 0.45( 12.46%)d 2.16( 59.86%) 0.0000 0.0025 0.5229 0.0566 0.0113 -0.0054 -0.2920 0.0995 -0.0160 -0.0027 -0.0662 -0.1238 0.0778 -0.0066 -0.0214 0.0131 0.0524 -0.0071 -0.1624 -0.5970 0.1070 -0.2289 -0.2599 0.2538 0.0196 0.1295 0.0533 141. (0.00048) RY ( 5) C 4 s( 19.40%)p 0.72( 14.06%)d 3.43( 66.54%) 0.0000 0.0044 0.4342 0.0689 0.0257 0.0059 0.1829 -0.2267 0.0616 -0.0067 -0.2006 0.0156 -0.0160 -0.0049 0.0057 -0.0686 0.0796 -0.3354 -0.0146 0.4244 -0.3052 -0.4650 0.0283 -0.0338 0.1940 0.1026 0.1146 142. (0.00029) RY ( 6) C 4 s( 2.20%)p19.23( 42.26%)d25.28( 55.54%) 0.0000 0.0094 0.1342 0.0603 0.0160 -0.0009 0.0825 -0.0376 -0.0933 -0.0026 0.1440 0.1208 -0.2587 -0.0106 -0.0919 -0.0753 0.5378 -0.1387 -0.2127 -0.0152 0.2118 0.3628 0.3746 0.1922 0.1849 0.0950 0.3061 143. (0.00020) RY ( 7) C 4 s( 26.23%)p 0.55( 14.52%)d 2.26( 59.24%) 0.0000 0.0125 0.5069 -0.0223 0.0686 -0.0031 0.0999 -0.0899 0.0951 -0.0062 0.1735 -0.0420 0.1054 -0.0271 -0.0693 -0.2625 0.0258 0.0492 0.0273 -0.0317 0.0233 0.2068 0.1492 -0.2430 -0.1584 -0.5835 -0.3131 144. (0.00013) RY ( 8) C 4 s( 2.26%)p15.36( 34.63%)d27.99( 63.11%) 0.0000 0.0274 -0.0826 0.1098 -0.0541 -0.0065 0.0617 -0.2580 -0.0859 -0.0115 -0.0157 -0.3113 -0.2167 0.0033 -0.0154 0.2581 -0.2396 -0.4184 -0.1861 0.0227 -0.0412 0.2622 -0.2298 0.3842 0.1493 -0.3048 -0.1868 145. (0.00006) RY ( 9) C 4 s( 4.81%)p11.15( 53.64%)d 8.63( 41.55%) 146. (0.00005) RY (10) C 4 s( 0.85%)p63.51( 54.09%)d52.91( 45.06%) 147. (0.00003) RY (11) C 4 s( 15.42%)p 4.25( 65.56%)d 1.23( 19.03%) 148. (0.00002) RY (12) C 4 s( 10.29%)p 4.81( 49.53%)d 3.90( 40.18%) 149. (0.00001) RY (13) C 4 s( 13.08%)p 0.71( 9.29%)d 5.94( 77.63%) 150. (0.00001) RY (14) C 4 s( 32.90%)p 0.77( 25.36%)d 1.27( 41.74%) 151. (0.00000) RY (15) C 4 s( 40.75%)p 0.99( 40.22%)d 0.47( 19.03%) 152. (0.00000) RY (16) C 4 s( 24.74%)p 2.28( 56.35%)d 0.76( 18.91%) 153. (0.00000) RY (17) C 4 s( 13.50%)p 3.12( 42.14%)d 3.29( 44.36%) 154. (0.00000) RY (18) C 4 s( 24.32%)p 1.67( 40.73%)d 1.44( 34.95%) 155. (0.00000) RY (19) C 4 s( 7.94%)p 2.40( 19.05%)d 9.20( 73.01%) 156. (0.00000) RY (20) C 4 s( 16.64%)p 1.88( 31.35%)d 3.12( 52.01%) 157. (0.00000) RY (21) C 4 s( 10.69%)p 1.60( 17.08%)d 6.76( 72.23%) 158. (0.00000) RY (22) C 4 s( 5.43%)p 2.30( 12.51%)d15.11( 82.06%) 159. (0.00731) RY ( 1) C 5 s( 2.13%)p42.39( 90.20%)d 3.61( 7.67%) 0.0000 0.0060 0.1434 0.0260 0.0031 -0.0010 0.0001 0.0001 0.0001 0.0003 -0.0005 0.0001 0.0000 0.0201 -0.9475 -0.0622 0.0013 -0.0896 0.0945 -0.0004 -0.0001 0.0000 0.0000 0.0942 -0.1180 0.0354 -0.1890 160. (0.00511) RY ( 2) C 5 s( 0.00%)p 1.00( 94.91%)d 0.05( 5.09%) 0.0000 0.0000 -0.0001 0.0002 0.0001 0.0073 -0.3785 0.0401 0.0537 0.0027 0.8906 -0.0881 0.0216 0.0000 -0.0005 0.0004 -0.0005 0.0011 0.0011 0.0122 0.0399 0.1205 -0.1861 0.0013 0.0008 0.0001 -0.0001 161. (0.00117) RY ( 3) C 5 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8264 0.0152 -0.0451 0.0121 0.3114 -0.3331 0.1257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1673 -0.1730 -0.1084 -0.1458 0.0000 0.0000 0.0000 0.0000 162. (0.00073) RY ( 4) C 5 s( 23.54%)p 0.32( 7.49%)d 2.93( 68.97%) 0.0000 0.0112 0.4805 0.0579 -0.0327 -0.0021 -0.0026 0.0031 0.0065 0.0004 -0.0029 0.0062 0.0023 -0.0044 -0.0613 0.0646 0.2586 0.0735 -0.1466 -0.0203 -0.0074 0.0083 -0.0089 -0.1785 0.0054 -0.7250 0.3236 163. (0.00059) RY ( 5) C 5 s( 1.83%)p 7.75( 14.16%)d45.97( 84.01%) 0.0000 0.0072 0.0326 0.1307 0.0081 0.0132 0.0229 -0.0202 -0.1206 0.0016 0.0745 -0.1585 -0.0618 0.0001 -0.0091 0.2659 -0.1438 0.3979 0.3688 0.3361 0.1518 -0.2414 0.2471 0.4486 0.2597 -0.1446 0.0290 164. (0.00054) RY ( 6) C 5 s( 0.80%)p20.55( 16.47%)d99.99( 82.73%) 0.0000 0.0047 0.0067 0.0890 0.0048 -0.0036 -0.0066 -0.0099 0.1653 -0.0072 -0.1204 0.2601 0.1056 0.0001 -0.0019 0.1813 -0.1047 0.2508 0.2470 -0.4145 -0.2222 0.4209 -0.4243 0.3034 0.1648 -0.0761 0.0069 165. (0.00030) RY ( 7) C 5 s( 0.18%)p69.55( 12.18%)d99.99( 87.65%) 0.0000 0.0022 -0.0013 0.0413 -0.0061 -0.0080 -0.1877 0.2237 0.0982 -0.0027 0.0473 -0.0862 -0.1111 -0.0001 0.0119 0.0618 -0.0287 -0.0207 0.0373 -0.7378 -0.0689 -0.4246 0.3748 0.0637 -0.0094 -0.0205 -0.0118 166. (0.00026) RY ( 8) C 5 s( 13.26%)p 1.38( 18.28%)d 5.16( 68.46%) 0.0000 0.0205 0.0502 0.3532 -0.0702 -0.0006 0.0162 -0.0166 -0.0098 0.0008 -0.0028 0.0015 0.0087 -0.0029 0.1479 0.3726 -0.1464 -0.6482 0.0559 0.0717 0.0098 0.0322 -0.0267 0.2933 -0.3603 -0.1663 -0.1038 167. (0.00023) RY ( 9) C 5 s( 70.79%)p 0.09( 6.43%)d 0.32( 22.78%) 0.0000 -0.0035 0.7885 -0.2934 -0.0016 0.0001 -0.0007 0.0006 0.0004 -0.0001 0.0001 0.0002 -0.0004 -0.0074 0.2232 -0.0878 0.0822 0.0021 0.1280 -0.0035 -0.0006 -0.0014 0.0010 0.1926 -0.1171 0.3207 -0.2403 168. (0.00016) RY (10) C 5 s( 4.66%)p13.31( 61.99%)d 7.17( 33.36%) 0.0000 0.0116 -0.0136 0.1835 0.1121 0.0004 -0.0019 -0.0037 -0.0011 -0.0003 0.0011 0.0058 0.0026 -0.0037 0.0550 -0.7847 -0.0305 -0.1933 0.0967 -0.0070 -0.0045 -0.0080 -0.0002 0.4259 0.0403 -0.0901 0.3092 169. (0.00015) RY (11) C 5 s( 0.00%)p 1.00( 51.30%)d 0.95( 48.70%) 0.0000 0.0001 -0.0003 0.0015 0.0015 0.0004 0.0771 0.3720 0.1665 0.0108 -0.0822 -0.4433 -0.3708 0.0000 0.0003 -0.0085 -0.0009 0.0019 0.0029 -0.0540 0.3169 0.5892 0.1911 0.0066 0.0027 -0.0007 0.0035 170. (0.00008) RY (12) C 5 s( 0.26%)p99.99( 81.77%)d70.07( 17.97%) 171. (0.00008) RY (13) C 5 s( 36.62%)p 0.81( 29.69%)d 0.92( 33.69%) 172. (0.00003) RY (14) C 5 s( 3.19%)p13.43( 42.82%)d16.93( 53.99%) 173. (0.00001) RY (15) C 5 s( 60.56%)p 0.21( 12.57%)d 0.44( 26.87%) 174. (0.00001) RY (16) C 5 s( 0.08%)p62.38( 5.27%)d99.99( 94.65%) 175. (0.00000) RY (17) C 5 s( 0.00%)p 1.00( 85.94%)d 0.16( 14.06%) 176. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 11.62%)d 7.61( 88.38%) 177. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 61.49%)d 0.63( 38.51%) 178. (0.00000) RY (20) C 5 s( 72.39%)p 0.16( 11.40%)d 0.22( 16.21%) 179. (0.00000) RY (21) C 5 s( 9.84%)p 0.03( 0.32%)d 9.13( 89.85%) 180. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 92.90%)d 0.08( 7.10%) 181. (0.00548) RY ( 1) C 6 s( 0.36%)p99.99( 91.17%)d23.41( 8.47%) 0.0000 0.0202 0.0431 -0.0367 -0.0021 0.0054 -0.2568 0.0150 -0.0072 0.0219 -0.7161 0.0380 -0.0341 -0.0163 0.5709 0.0449 0.0366 -0.0007 -0.0322 0.0247 0.0788 0.0902 0.2241 -0.0040 0.0346 0.0598 0.1172 182. (0.00165) RY ( 2) C 6 s( 0.18%)p99.99( 90.26%)d53.93( 9.56%) 0.0000 -0.0094 0.0307 0.0122 0.0243 0.0027 0.1530 -0.0453 -0.0119 0.0189 0.4623 -0.0684 -0.0298 0.0265 0.7672 -0.2327 -0.1178 -0.0212 -0.0709 -0.0246 -0.0832 -0.1786 -0.1512 0.0637 0.0689 -0.1179 0.0719 183. (0.00117) RY ( 3) C 6 s( 0.51%)p99.99( 80.16%)d38.15( 19.34%) 0.0000 0.0029 0.0694 0.0077 0.0136 0.0007 -0.7596 -0.3579 -0.0633 0.0003 0.2697 0.1358 0.0121 -0.0008 -0.0278 0.0190 0.0064 0.2914 -0.0053 0.1187 -0.1374 -0.0096 0.1007 0.2537 0.0021 -0.0277 -0.0079 184. (0.00052) RY ( 4) C 6 s( 41.54%)p 0.22( 9.19%)d 1.19( 49.27%) 0.0000 0.0037 0.6397 0.0758 0.0193 -0.0019 0.2326 -0.0061 -0.0059 0.0068 0.1243 0.1072 -0.0702 -0.0079 -0.0150 -0.0135 0.0734 -0.1288 -0.1561 0.4119 0.0096 0.3766 0.2326 0.2172 0.0833 0.1556 0.0876 185. (0.00045) RY ( 5) C 6 s( 5.51%)p 3.85( 21.19%)d13.30( 73.30%) 0.0000 0.0035 0.2287 0.0488 0.0205 0.0061 -0.3339 0.2202 -0.0640 0.0000 0.1868 -0.0468 0.0499 -0.0024 0.0057 -0.0622 0.0660 -0.2937 0.0383 -0.5986 0.3093 0.3538 -0.1116 -0.0913 0.1815 0.0565 0.0953 186. (0.00029) RY ( 6) C 6 s( 2.23%)p18.86( 42.09%)d24.95( 55.68%) 0.0000 0.0094 0.1358 0.0594 0.0160 -0.0006 -0.0704 0.0366 0.0941 0.0032 -0.1492 -0.1207 0.2567 -0.0107 -0.0919 -0.0762 0.5373 -0.1362 -0.2141 0.0275 -0.2159 -0.3673 -0.3730 0.1917 0.1815 0.0931 0.3042 187. (0.00020) RY ( 7) C 6 s( 26.19%)p 0.56( 14.60%)d 2.26( 59.21%) 0.0000 0.0126 0.5065 -0.0223 0.0687 0.0029 -0.1007 0.0947 -0.0959 0.0063 -0.1726 0.0411 -0.1056 -0.0271 -0.0691 -0.2627 0.0235 0.0446 0.0288 0.0228 -0.0178 -0.2024 -0.1498 -0.2467 -0.1573 -0.5840 -0.3137 188. (0.00013) RY ( 8) C 6 s( 2.26%)p15.26( 34.56%)d27.90( 63.17%) 0.0000 0.0274 -0.0832 0.1097 -0.0542 0.0061 -0.0591 0.2569 0.0864 0.0116 0.0149 0.3114 0.2167 0.0034 -0.0154 0.2584 -0.2393 -0.4176 -0.1870 -0.0188 0.0395 -0.2637 0.2305 0.3855 0.1489 -0.3039 -0.1862 189. (0.00006) RY ( 9) C 6 s( 4.82%)p11.12( 53.64%)d 8.62( 41.54%) 190. (0.00005) RY (10) C 6 s( 0.85%)p63.58( 54.10%)d52.95( 45.05%) 191. (0.00003) RY (11) C 6 s( 15.43%)p 4.25( 65.58%)d 1.23( 18.99%) 192. (0.00002) RY (12) C 6 s( 10.29%)p 4.82( 49.54%)d 3.90( 40.17%) 193. (0.00001) RY (13) C 6 s( 13.07%)p 0.71( 9.30%)d 5.94( 77.63%) 194. (0.00001) RY (14) C 6 s( 32.90%)p 0.77( 25.37%)d 1.27( 41.73%) 195. (0.00000) RY (15) C 6 s( 40.77%)p 0.99( 40.20%)d 0.47( 19.03%) 196. (0.00000) RY (16) C 6 s( 24.74%)p 2.28( 56.36%)d 0.76( 18.90%) 197. (0.00000) RY (17) C 6 s( 13.47%)p 3.13( 42.15%)d 3.29( 44.38%) 198. (0.00000) RY (18) C 6 s( 24.32%)p 1.67( 40.72%)d 1.44( 34.96%) 199. (0.00000) RY (19) C 6 s( 7.93%)p 2.40( 19.06%)d 9.20( 73.01%) 200. (0.00000) RY (20) C 6 s( 5.43%)p 2.30( 12.51%)d15.11( 82.06%) 201. (0.00000) RY (21) C 6 s( 10.69%)p 1.60( 17.08%)d 6.76( 72.23%) 202. (0.00000) RY (22) C 6 s( 16.65%)p 1.88( 31.34%)d 3.12( 52.01%) 203. (0.00069) RY ( 1) H 7 s( 95.13%)p 0.05( 4.87%) 0.0062 0.9747 -0.0353 -0.0221 -0.1973 0.0962 204. (0.00023) RY ( 2) H 7 s( 63.77%)p 0.57( 36.23%) -0.0136 0.1450 0.7852 0.3584 0.4120 -0.2532 205. (0.00010) RY ( 3) H 7 s( 1.16%)p85.16( 98.84%) 206. (0.00005) RY ( 4) H 7 s( 6.13%)p15.30( 93.87%) 207. (0.00002) RY ( 5) H 7 s( 33.87%)p 1.95( 66.13%) 208. (0.00731) RY ( 1) C 8 s( 2.13%)p42.39( 90.20%)d 3.61( 7.67%) 0.0000 0.0060 0.1434 0.0260 0.0031 0.0010 -0.0001 -0.0001 -0.0001 0.0003 -0.0005 0.0001 0.0000 -0.0201 0.9475 0.0622 -0.0013 0.0896 -0.0945 -0.0004 -0.0001 0.0000 0.0000 0.0942 -0.1180 0.0354 -0.1890 209. (0.00511) RY ( 2) C 8 s( 0.00%)p 1.00( 94.91%)d 0.05( 5.09%) 0.0000 0.0000 -0.0001 0.0002 0.0001 -0.0073 0.3785 -0.0401 -0.0537 0.0027 0.8906 -0.0881 0.0216 0.0000 0.0005 -0.0004 0.0005 -0.0011 -0.0011 0.0122 0.0399 -0.1205 0.1861 0.0013 0.0008 0.0001 -0.0001 210. (0.00117) RY ( 3) C 8 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8264 0.0152 -0.0451 -0.0121 -0.3114 0.3331 -0.1257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1673 0.1730 -0.1084 -0.1458 0.0000 0.0000 0.0000 0.0000 211. (0.00073) RY ( 4) C 8 s( 23.54%)p 0.32( 7.49%)d 2.93( 68.97%) 0.0000 0.0112 0.4805 0.0579 -0.0327 0.0021 0.0026 -0.0031 -0.0065 0.0004 -0.0029 0.0062 0.0023 0.0044 0.0613 -0.0646 -0.2586 -0.0735 0.1466 -0.0203 -0.0074 -0.0083 0.0089 -0.1785 0.0054 -0.7250 0.3236 212. (0.00059) RY ( 5) C 8 s( 1.83%)p 7.75( 14.16%)d45.97( 84.01%) 0.0000 0.0072 0.0326 0.1307 0.0081 -0.0132 -0.0229 0.0202 0.1206 0.0016 0.0745 -0.1585 -0.0618 -0.0001 0.0091 -0.2659 0.1438 -0.3979 -0.3688 0.3361 0.1518 0.2414 -0.2471 0.4486 0.2597 -0.1446 0.0290 213. (0.00054) RY ( 6) C 8 s( 0.80%)p20.55( 16.47%)d99.99( 82.73%) 0.0000 0.0047 0.0067 0.0890 0.0048 0.0036 0.0066 0.0099 -0.1653 -0.0072 -0.1204 0.2601 0.1056 -0.0001 0.0019 -0.1813 0.1047 -0.2508 -0.2470 -0.4145 -0.2222 -0.4209 0.4243 0.3034 0.1648 -0.0761 0.0069 214. (0.00030) RY ( 7) C 8 s( 0.18%)p69.55( 12.18%)d99.99( 87.65%) 0.0000 0.0022 -0.0013 0.0413 -0.0061 0.0080 0.1877 -0.2237 -0.0982 -0.0027 0.0473 -0.0862 -0.1111 0.0001 -0.0119 -0.0618 0.0287 0.0207 -0.0373 -0.7378 -0.0689 0.4246 -0.3748 0.0637 -0.0094 -0.0205 -0.0118 215. (0.00026) RY ( 8) C 8 s( 13.26%)p 1.38( 18.28%)d 5.16( 68.46%) 0.0000 0.0205 0.0502 0.3532 -0.0702 0.0006 -0.0162 0.0166 0.0098 0.0008 -0.0028 0.0015 0.0087 0.0029 -0.1479 -0.3726 0.1464 0.6482 -0.0559 0.0717 0.0098 -0.0322 0.0267 0.2933 -0.3603 -0.1663 -0.1038 216. (0.00023) RY ( 9) C 8 s( 70.79%)p 0.09( 6.43%)d 0.32( 22.78%) 0.0000 -0.0035 0.7885 -0.2934 -0.0016 -0.0001 0.0007 -0.0006 -0.0004 -0.0001 0.0001 0.0002 -0.0004 0.0074 -0.2232 0.0878 -0.0822 -0.0021 -0.1280 -0.0035 -0.0006 0.0014 -0.0010 0.1926 -0.1171 0.3207 -0.2403 217. (0.00016) RY (10) C 8 s( 4.66%)p13.31( 61.99%)d 7.17( 33.36%) 0.0000 0.0116 -0.0136 0.1835 0.1121 -0.0004 0.0019 0.0037 0.0011 -0.0003 0.0011 0.0058 0.0026 0.0037 -0.0550 0.7847 0.0305 0.1933 -0.0967 -0.0070 -0.0045 0.0080 0.0002 0.4259 0.0403 -0.0901 0.3092 218. (0.00015) RY (11) C 8 s( 0.00%)p 1.00( 51.30%)d 0.95( 48.70%) 0.0000 0.0001 -0.0003 0.0015 0.0015 -0.0004 -0.0771 -0.3720 -0.1665 0.0108 -0.0822 -0.4433 -0.3708 0.0000 -0.0003 0.0085 0.0009 -0.0019 -0.0029 -0.0540 0.3169 -0.5892 -0.1911 0.0066 0.0027 -0.0007 0.0035 219. (0.00008) RY (12) C 8 s( 0.26%)p99.99( 81.77%)d70.07( 17.97%) 220. (0.00008) RY (13) C 8 s( 36.62%)p 0.81( 29.69%)d 0.92( 33.69%) 221. (0.00003) RY (14) C 8 s( 3.19%)p13.43( 42.82%)d16.93( 53.99%) 222. (0.00001) RY (15) C 8 s( 60.56%)p 0.21( 12.57%)d 0.44( 26.87%) 223. (0.00001) RY (16) C 8 s( 0.08%)p62.38( 5.27%)d99.99( 94.65%) 224. (0.00000) RY (17) C 8 s( 0.00%)p 1.00( 85.94%)d 0.16( 14.06%) 225. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 11.62%)d 7.61( 88.38%) 226. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 61.49%)d 0.63( 38.51%) 227. (0.00000) RY (20) C 8 s( 72.40%)p 0.16( 11.40%)d 0.22( 16.21%) 228. (0.00000) RY (21) C 8 s( 9.83%)p 0.03( 0.32%)d 9.14( 89.85%) 229. (0.00000) RY (22) C 8 s( 0.00%)p 1.00( 92.90%)d 0.08( 7.10%) 230. (0.00548) RY ( 1) C 9 s( 0.36%)p99.99( 91.16%)d23.31( 8.47%) 0.0000 0.0202 0.0433 -0.0367 -0.0021 0.0060 -0.2570 0.0140 -0.0071 -0.0217 0.7158 -0.0383 0.0342 0.0163 -0.5712 -0.0449 -0.0366 -0.0001 0.0326 -0.0265 -0.0779 0.0895 0.2245 -0.0031 0.0344 0.0597 0.1172 231. (0.00165) RY ( 2) C 9 s( 0.17%)p99.99( 90.27%)d56.41( 9.56%) 0.0000 -0.0095 0.0297 0.0121 0.0240 0.0051 0.1694 -0.0400 -0.0102 -0.0179 -0.4570 0.0703 0.0302 -0.0265 -0.7672 0.2325 0.1178 0.0253 0.0716 0.0223 0.0826 -0.1796 -0.1519 0.0606 0.0682 -0.1171 0.0719 232. (0.00106) RY ( 3) C 9 s( 0.49%)p99.99( 83.88%)d32.16( 15.63%) 0.0000 0.0026 0.0674 0.0099 0.0146 0.0121 -0.7847 -0.3410 -0.0682 0.0039 -0.2915 -0.1286 -0.0154 0.0001 0.0119 -0.0119 -0.0035 -0.2724 -0.0033 -0.0573 0.1127 0.0093 0.0856 0.2401 0.0146 -0.0278 -0.0033 233. (0.00053) RY ( 4) C 9 s( 27.68%)p 0.45( 12.46%)d 2.16( 59.86%) 0.0000 0.0025 0.5229 0.0566 0.0113 0.0054 0.2920 -0.0995 0.0160 -0.0027 -0.0662 -0.1238 0.0778 0.0066 0.0214 -0.0131 -0.0524 0.0071 0.1624 -0.5970 0.1070 0.2289 0.2599 0.2538 0.0196 0.1295 0.0533 234. (0.00048) RY ( 5) C 9 s( 19.40%)p 0.72( 14.06%)d 3.43( 66.54%) 0.0000 0.0044 0.4342 0.0689 0.0257 -0.0059 -0.1829 0.2267 -0.0616 -0.0067 -0.2006 0.0156 -0.0160 0.0049 -0.0057 0.0686 -0.0796 0.3354 0.0146 0.4244 -0.3052 0.4650 -0.0283 -0.0338 0.1940 0.1026 0.1146 235. (0.00029) RY ( 6) C 9 s( 2.20%)p19.23( 42.26%)d25.28( 55.54%) 0.0000 0.0094 0.1342 0.0603 0.0160 0.0009 -0.0825 0.0376 0.0933 -0.0026 0.1440 0.1208 -0.2587 0.0106 0.0919 0.0753 -0.5378 0.1387 0.2127 -0.0152 0.2118 -0.3628 -0.3746 0.1922 0.1849 0.0950 0.3061 236. (0.00020) RY ( 7) C 9 s( 26.23%)p 0.55( 14.52%)d 2.26( 59.24%) 0.0000 0.0125 0.5069 -0.0223 0.0686 0.0031 -0.0999 0.0899 -0.0951 -0.0062 0.1735 -0.0420 0.1054 0.0271 0.0693 0.2625 -0.0258 -0.0492 -0.0273 -0.0317 0.0233 -0.2068 -0.1492 -0.2430 -0.1584 -0.5835 -0.3131 237. (0.00013) RY ( 8) C 9 s( 2.26%)p15.36( 34.63%)d27.99( 63.11%) 0.0000 0.0274 -0.0826 0.1098 -0.0541 0.0065 -0.0617 0.2580 0.0859 -0.0115 -0.0157 -0.3113 -0.2167 -0.0033 0.0154 -0.2581 0.2396 0.4184 0.1861 0.0227 -0.0412 -0.2622 0.2298 0.3842 0.1493 -0.3048 -0.1868 238. (0.00006) RY ( 9) C 9 s( 4.81%)p11.15( 53.64%)d 8.63( 41.55%) 239. (0.00005) RY (10) C 9 s( 0.85%)p63.51( 54.09%)d52.91( 45.06%) 240. (0.00003) RY (11) C 9 s( 15.42%)p 4.25( 65.56%)d 1.23( 19.03%) 241. (0.00002) RY (12) C 9 s( 10.29%)p 4.81( 49.53%)d 3.90( 40.18%) 242. (0.00001) RY (13) C 9 s( 13.08%)p 0.71( 9.29%)d 5.94( 77.63%) 243. (0.00001) RY (14) C 9 s( 32.90%)p 0.77( 25.36%)d 1.27( 41.74%) 244. (0.00000) RY (15) C 9 s( 40.75%)p 0.99( 40.22%)d 0.47( 19.03%) 245. (0.00000) RY (16) C 9 s( 24.74%)p 2.28( 56.35%)d 0.76( 18.91%) 246. (0.00000) RY (17) C 9 s( 13.50%)p 3.12( 42.15%)d 3.29( 44.36%) 247. (0.00000) RY (18) C 9 s( 24.32%)p 1.67( 40.73%)d 1.44( 34.95%) 248. (0.00000) RY (19) C 9 s( 7.94%)p 2.40( 19.06%)d 9.20( 73.01%) 249. (0.00000) RY (20) C 9 s( 16.65%)p 1.88( 31.34%)d 3.12( 52.01%) 250. (0.00000) RY (21) C 9 s( 10.69%)p 1.60( 17.08%)d 6.75( 72.23%) 251. (0.00000) RY (22) C 9 s( 5.43%)p 2.30( 12.51%)d15.11( 82.06%) 252. (0.00581) RY ( 1) C 10 s( 0.07%)p99.99( 89.68%)d99.99( 10.25%) 0.0000 0.0222 0.0110 -0.0014 -0.0077 0.0101 0.2832 -0.0095 -0.0152 -0.0249 -0.7716 0.0007 0.0399 -0.0160 -0.4637 0.0396 0.0433 -0.0216 0.0235 0.0348 0.0830 -0.1040 -0.2279 -0.0291 0.0234 0.0920 0.1442 253. (0.00165) RY ( 2) C 10 s( 0.05%)p99.99( 99.29%)d13.75( 0.66%) 0.0000 -0.0031 0.0188 0.0109 -0.0002 -0.0081 0.1375 -0.0603 0.0297 0.0213 -0.4521 0.0668 -0.0890 -0.0390 0.8260 -0.2003 0.1680 0.0262 -0.0123 -0.0083 0.0129 0.0142 -0.0329 0.0039 -0.0184 0.0227 -0.0582 254. (0.00100) RY ( 3) C 10 s( 0.28%)p99.99( 85.57%)d51.03( 14.15%) 0.0000 0.0005 0.0526 -0.0006 0.0010 0.0099 0.8094 0.3111 -0.0787 0.0046 0.2836 0.1193 -0.0377 -0.0020 0.0318 0.0020 0.0188 -0.1644 -0.0824 -0.2597 0.0123 -0.1185 -0.0064 0.1437 0.0730 0.0039 0.0050 255. (0.00049) RY ( 4) C 10 s( 26.93%)p 0.14( 3.88%)d 2.57( 69.19%) 0.0000 0.0022 0.5180 -0.0318 0.0013 0.0063 0.0254 -0.0515 -0.0435 -0.0024 0.1380 -0.0335 0.0692 -0.0023 0.0748 0.0348 0.0425 -0.1023 0.1670 0.5895 -0.1342 -0.2149 -0.2687 0.3503 0.0254 0.1930 0.0953 256. (0.00045) RY ( 5) C 10 s( 19.41%)p 0.18( 3.45%)d 3.97( 77.14%) 0.0000 0.0027 0.4397 -0.0266 0.0075 -0.0056 -0.1590 0.0023 0.0172 -0.0074 0.0448 0.0233 0.0594 -0.0021 0.0341 0.0160 0.0360 0.4248 -0.0205 -0.4010 0.3425 -0.4889 0.0067 -0.1412 0.1714 0.1321 0.0812 257. (0.00028) RY ( 6) C 10 s( 0.88%)p30.11( 26.41%)d82.89( 72.71%) 0.0000 0.0011 0.0754 -0.0306 0.0464 0.0017 0.0110 -0.0332 -0.0701 -0.0036 -0.0035 0.0569 0.2314 0.0020 -0.0278 -0.2530 -0.3693 -0.0534 -0.2123 0.0402 0.1378 -0.1513 -0.3700 -0.0844 -0.2551 -0.2340 -0.6098 258. (0.00010) RY ( 7) C 10 s( 2.53%)p 6.42( 16.22%)d32.18( 81.26%) 259. (0.00004) RY ( 8) C 10 s( 29.74%)p 1.36( 40.45%)d 1.00( 29.82%) 260. (0.00003) RY ( 9) C 10 s( 16.54%)p 3.35( 55.47%)d 1.69( 27.98%) 261. (0.00001) RY (10) C 10 s( 8.75%)p 7.24( 63.33%)d 3.19( 27.92%) 262. (0.00001) RY (11) C 10 s( 2.86%)p 7.45( 21.31%)d26.52( 75.83%) 263. (0.00001) RY (12) C 10 s( 22.55%)p 0.57( 12.87%)d 2.86( 64.59%) 264. (0.00001) RY (13) C 10 s( 54.94%)p 0.33( 18.16%)d 0.49( 26.90%) 265. (0.00001) RY (14) C 10 s( 30.56%)p 1.44( 44.11%)d 0.83( 25.32%) 266. (0.00000) RY (15) C 10 s( 32.19%)p 1.11( 35.66%)d 1.00( 32.15%) 267. (0.00000) RY (16) C 10 s( 2.63%)p22.98( 60.54%)d13.98( 36.83%) 268. (0.00000) RY (17) C 10 s( 6.57%)p 5.03( 33.06%)d 9.19( 60.37%) 269. (0.00000) RY (18) C 10 s( 12.01%)p 3.58( 42.98%)d 3.75( 45.02%) 270. (0.00000) RY (19) C 10 s( 16.37%)p 2.69( 44.04%)d 2.42( 39.58%) 271. (0.00000) RY (20) C 10 s( 7.41%)p 2.85( 21.08%)d 9.65( 71.52%) 272. (0.00000) RY (21) C 10 s( 0.06%)p99.99( 14.01%)d99.99( 85.93%) 273. (0.00000) RY (22) C 10 s( 6.83%)p10.05( 68.58%)d 3.60( 24.60%) 274. (0.00546) RY ( 1) C 11 s( 0.18%)p99.99( 90.37%)d51.89( 9.45%) 0.0000 -0.0224 0.0306 -0.0109 0.0162 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0279 0.9483 -0.0396 -0.0450 0.0730 0.1170 0.0000 0.0000 0.0000 0.0000 0.0843 0.1351 0.0474 0.2189 275. (0.00144) RY ( 2) C 11 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0001 0.0000 0.0001 0.0151 -0.1566 0.1488 -0.0807 -0.0381 0.9114 -0.2517 0.2004 0.0000 -0.0001 -0.0001 0.0000 -0.0056 0.0028 -0.0833 -0.0179 0.0065 -0.0603 0.0051 -0.0023 0.0002 0.0000 276. (0.00117) RY ( 3) C 11 s( 0.00%)p 1.00( 88.26%)d 0.13( 11.74%) 0.0000 0.0000 0.0003 0.0003 0.0004 0.0106 0.8590 0.2917 -0.0465 0.0123 0.1339 0.1806 -0.0812 -0.0001 -0.0005 -0.0009 -0.0001 -0.0356 0.0175 -0.2972 -0.0972 -0.1280 -0.0209 0.0324 -0.0145 0.0015 0.0002 277. (0.00050) RY ( 4) C 11 s( 39.81%)p 0.08( 3.34%)d 1.43( 56.85%) 0.0000 0.0054 0.6308 -0.0130 -0.0017 0.0005 0.0027 0.0010 -0.0002 0.0002 0.0009 0.0005 -0.0002 -0.0086 0.1450 -0.0017 0.1108 -0.1376 -0.1120 -0.0010 -0.0003 -0.0004 -0.0001 -0.1985 -0.0807 -0.6199 -0.3269 278. (0.00043) RY ( 5) C 11 s( 0.20%)p 1.50( 0.30%)d99.99( 99.51%) 0.0000 0.0007 0.0437 0.0034 0.0068 -0.0082 -0.0443 -0.0164 0.0033 -0.0031 -0.0149 -0.0080 0.0024 -0.0015 0.0009 -0.0177 0.0053 -0.6773 0.3224 0.0166 0.0055 0.0067 0.0011 0.5962 -0.2762 -0.0092 -0.0156 279. (0.00030) RY ( 6) C 11 s( 0.00%)p 1.00( 41.52%)d 1.41( 58.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 -0.0426 -0.1659 -0.0999 -0.0098 0.1120 0.5040 0.3305 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0003 -0.0525 -0.2466 0.1862 0.6975 0.0006 -0.0003 0.0000 0.0000 280. (0.00009) RY ( 7) C 11 s( 6.48%)p 3.91( 25.37%)d10.51( 68.15%) 281. (0.00004) RY ( 8) C 11 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 282. (0.00004) RY ( 9) C 11 s( 37.37%)p 0.49( 18.24%)d 1.19( 44.39%) 283. (0.00001) RY (10) C 11 s( 20.30%)p 1.39( 28.23%)d 2.53( 51.46%) 284. (0.00001) RY (11) C 11 s( 0.00%)p 1.00( 2.39%)d40.90( 97.61%) 285. (0.00000) RY (12) C 11 s( 13.56%)p 5.41( 73.38%)d 0.96( 13.06%) 286. (0.00000) RY (13) C 11 s( 19.96%)p 1.85( 36.83%)d 2.17( 43.21%) 287. (0.00000) RY (14) C 11 s( 0.00%)p 1.00( 89.24%)d 0.12( 10.76%) 288. (0.00000) RY (15) C 11 s( 73.51%)p 0.06( 4.09%)d 0.30( 22.40%) 289. (0.00000) RY (16) C 11 s( 8.47%)p 0.00( 0.04%)d10.79( 91.48%) 290. (0.00000) RY (17) C 11 s( 0.00%)p 1.00( 33.50%)d 1.99( 66.50%) 291. (0.00000) RY (18) C 11 s( 0.00%)p 1.00( 1.81%)d54.35( 98.19%) 292. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 59.99%)d 0.67( 40.01%) 293. (0.00000) RY (20) C 11 s( 69.16%)p 0.14( 9.57%)d 0.31( 21.27%) 294. (0.00000) RY (21) C 11 s( 11.14%)p 0.95( 10.54%)d 7.03( 78.32%) 295. (0.00000) RY (22) C 11 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 296. (0.00581) RY ( 1) C 12 s( 0.07%)p99.99( 89.68%)d99.99( 10.25%) 0.0000 0.0222 0.0111 -0.0014 -0.0077 -0.0096 -0.2836 0.0093 0.0152 0.0251 0.7714 -0.0008 -0.0399 -0.0160 -0.4637 0.0396 0.0433 -0.0216 0.0234 -0.0343 -0.0831 0.1041 0.2278 -0.0292 0.0235 0.0919 0.1442 297. (0.00165) RY ( 2) C 12 s( 0.05%)p99.99( 99.28%)d14.10( 0.67%) 0.0000 -0.0031 0.0186 0.0109 -0.0002 0.0075 -0.1346 0.0611 -0.0301 -0.0215 0.4532 -0.0665 0.0888 -0.0390 0.8258 -0.2003 0.1680 0.0279 -0.0124 0.0098 -0.0140 -0.0138 0.0323 0.0024 -0.0183 0.0226 -0.0582 298. (0.00098) RY ( 3) C 12 s( 0.33%)p99.99( 87.06%)d38.29( 12.61%) 0.0000 0.0004 0.0574 -0.0009 0.0004 -0.0123 -0.8201 -0.3030 0.0835 -0.0057 -0.2881 -0.1132 0.0372 -0.0021 0.0382 0.0030 0.0194 -0.2145 -0.0640 0.1630 0.0345 0.0888 0.0322 0.1894 0.0579 0.0087 0.0058 299. (0.00049) RY ( 4) C 12 s( 16.96%)p 0.18( 3.05%)d 4.72( 79.99%) 0.0000 0.0016 0.4110 -0.0256 -0.0001 0.0066 0.0336 0.0849 0.0371 0.0061 -0.0925 0.0503 -0.0596 -0.0017 0.0642 0.0303 0.0325 -0.1657 0.1758 -0.6828 0.2000 0.0987 0.2621 0.3529 -0.0175 0.1617 0.0762 300. (0.00046) RY ( 5) C 12 s( 29.33%)p 0.09( 2.75%)d 2.32( 67.91%) 0.0000 0.0031 0.5405 -0.0326 0.0074 -0.0063 0.0872 -0.0153 -0.0017 0.0037 -0.0955 -0.0248 -0.0696 -0.0026 0.0499 0.0230 0.0451 0.3801 0.0084 0.2886 -0.3070 0.5307 0.0499 -0.0535 0.1780 0.1689 0.0992 301. (0.00028) RY ( 6) C 12 s( 0.88%)p30.13( 26.41%)d82.96( 72.71%) 0.0000 0.0011 0.0753 -0.0306 0.0464 -0.0017 -0.0112 0.0332 0.0701 0.0036 0.0034 -0.0569 -0.2314 0.0020 -0.0278 -0.2530 -0.3693 -0.0536 -0.2123 -0.0405 -0.1376 0.1512 0.3701 -0.0842 -0.2552 -0.2340 -0.6098 302. (0.00010) RY ( 7) C 12 s( 2.53%)p 6.42( 16.22%)d32.17( 81.26%) 303. (0.00004) RY ( 8) C 12 s( 29.74%)p 1.36( 40.45%)d 1.00( 29.82%) 304. (0.00003) RY ( 9) C 12 s( 16.55%)p 3.35( 55.48%)d 1.69( 27.97%) 305. (0.00001) RY (10) C 12 s( 8.75%)p 7.24( 63.34%)d 3.19( 27.91%) 306. (0.00001) RY (11) C 12 s( 2.86%)p 7.46( 21.32%)d26.52( 75.82%) 307. (0.00001) RY (12) C 12 s( 22.55%)p 0.57( 12.86%)d 2.86( 64.59%) 308. (0.00001) RY (13) C 12 s( 54.95%)p 0.33( 18.15%)d 0.49( 26.90%) 309. (0.00001) RY (14) C 12 s( 30.56%)p 1.44( 44.12%)d 0.83( 25.32%) 310. (0.00000) RY (15) C 12 s( 32.18%)p 1.11( 35.67%)d 1.00( 32.15%) 311. (0.00000) RY (16) C 12 s( 6.57%)p 5.03( 33.06%)d 9.19( 60.37%) 312. (0.00000) RY (17) C 12 s( 2.63%)p22.98( 60.54%)d13.98( 36.83%) 313. (0.00000) RY (18) C 12 s( 7.41%)p 2.84( 21.08%)d 9.65( 71.51%) 314. (0.00000) RY (19) C 12 s( 16.37%)p 2.69( 44.04%)d 2.42( 39.58%) 315. (0.00000) RY (20) C 12 s( 12.00%)p 3.58( 42.98%)d 3.75( 45.01%) 316. (0.00000) RY (21) C 12 s( 0.06%)p99.99( 14.01%)d99.99( 85.93%) 317. (0.00000) RY (22) C 12 s( 6.83%)p10.04( 68.57%)d 3.60( 24.60%) 318. (0.00548) RY ( 1) C 13 s( 0.36%)p99.99( 91.17%)d23.41( 8.47%) 0.0000 0.0202 0.0431 -0.0367 -0.0021 -0.0054 0.2568 -0.0150 0.0072 0.0219 -0.7161 0.0380 -0.0341 0.0163 -0.5709 -0.0449 -0.0366 0.0007 0.0322 0.0247 0.0788 -0.0902 -0.2241 -0.0040 0.0346 0.0598 0.1172 319. (0.00165) RY ( 2) C 13 s( 0.18%)p99.99( 90.26%)d53.93( 9.56%) 0.0000 -0.0094 0.0307 0.0122 0.0243 -0.0027 -0.1530 0.0453 0.0119 0.0189 0.4623 -0.0684 -0.0298 -0.0265 -0.7672 0.2327 0.1178 0.0212 0.0709 -0.0246 -0.0832 0.1786 0.1512 0.0637 0.0689 -0.1179 0.0719 320. (0.00117) RY ( 3) C 13 s( 0.51%)p99.99( 80.16%)d38.15( 19.34%) 0.0000 0.0029 0.0694 0.0077 0.0136 -0.0007 0.7596 0.3579 0.0633 0.0003 0.2697 0.1358 0.0121 0.0008 0.0278 -0.0190 -0.0064 -0.2914 0.0053 0.1187 -0.1374 0.0096 -0.1007 0.2537 0.0021 -0.0277 -0.0079 321. (0.00052) RY ( 4) C 13 s( 41.54%)p 0.22( 9.19%)d 1.19( 49.27%) 0.0000 0.0037 0.6397 0.0758 0.0193 0.0019 -0.2326 0.0061 0.0059 0.0068 0.1243 0.1072 -0.0702 0.0079 0.0150 0.0135 -0.0734 0.1288 0.1561 0.4119 0.0096 -0.3766 -0.2326 0.2172 0.0833 0.1556 0.0876 322. (0.00045) RY ( 5) C 13 s( 5.51%)p 3.85( 21.19%)d13.30( 73.30%) 0.0000 0.0035 0.2287 0.0488 0.0205 -0.0061 0.3339 -0.2202 0.0640 0.0000 0.1868 -0.0468 0.0499 0.0024 -0.0057 0.0622 -0.0660 0.2937 -0.0383 -0.5986 0.3093 -0.3538 0.1116 -0.0913 0.1815 0.0565 0.0953 323. (0.00029) RY ( 6) C 13 s( 2.23%)p18.86( 42.09%)d24.95( 55.68%) 0.0000 0.0094 0.1358 0.0594 0.0160 0.0006 0.0704 -0.0366 -0.0941 0.0032 -0.1492 -0.1207 0.2567 0.0107 0.0919 0.0762 -0.5373 0.1362 0.2141 0.0275 -0.2159 0.3673 0.3730 0.1917 0.1815 0.0931 0.3042 324. (0.00020) RY ( 7) C 13 s( 26.19%)p 0.56( 14.60%)d 2.26( 59.21%) 0.0000 0.0126 0.5065 -0.0223 0.0687 -0.0029 0.1007 -0.0947 0.0959 0.0063 -0.1726 0.0411 -0.1056 0.0271 0.0691 0.2627 -0.0235 -0.0446 -0.0288 0.0228 -0.0178 0.2024 0.1498 -0.2467 -0.1573 -0.5840 -0.3137 325. (0.00013) RY ( 8) C 13 s( 2.26%)p15.26( 34.56%)d27.90( 63.17%) 0.0000 0.0274 -0.0832 0.1097 -0.0542 -0.0061 0.0591 -0.2569 -0.0864 0.0116 0.0149 0.3114 0.2167 -0.0034 0.0154 -0.2584 0.2393 0.4176 0.1870 -0.0188 0.0395 0.2637 -0.2305 0.3855 0.1489 -0.3039 -0.1862 326. (0.00006) RY ( 9) C 13 s( 4.82%)p11.12( 53.64%)d 8.62( 41.54%) 327. (0.00005) RY (10) C 13 s( 0.85%)p63.58( 54.10%)d52.95( 45.05%) 328. (0.00003) RY (11) C 13 s( 15.43%)p 4.25( 65.58%)d 1.23( 18.99%) 329. (0.00002) RY (12) C 13 s( 10.29%)p 4.82( 49.54%)d 3.90( 40.17%) 330. (0.00001) RY (13) C 13 s( 13.07%)p 0.71( 9.30%)d 5.94( 77.63%) 331. (0.00001) RY (14) C 13 s( 32.90%)p 0.77( 25.37%)d 1.27( 41.73%) 332. (0.00000) RY (15) C 13 s( 40.77%)p 0.99( 40.20%)d 0.47( 19.03%) 333. (0.00000) RY (16) C 13 s( 24.73%)p 2.28( 56.36%)d 0.76( 18.90%) 334. (0.00000) RY (17) C 13 s( 13.47%)p 3.13( 42.15%)d 3.29( 44.38%) 335. (0.00000) RY (18) C 13 s( 24.32%)p 1.67( 40.71%)d 1.44( 34.97%) 336. (0.00000) RY (19) C 13 s( 7.93%)p 2.40( 19.07%)d 9.20( 73.00%) 337. (0.00000) RY (20) C 13 s( 5.43%)p 2.30( 12.51%)d15.10( 82.06%) 338. (0.00000) RY (21) C 13 s( 10.69%)p 1.60( 17.08%)d 6.76( 72.23%) 339. (0.00000) RY (22) C 13 s( 16.66%)p 1.88( 31.34%)d 3.12( 52.00%) 340. (0.00069) RY ( 1) H 14 s( 95.13%)p 0.05( 4.87%) 0.0062 0.9747 -0.0353 0.0221 -0.1973 -0.0962 341. (0.00023) RY ( 2) H 14 s( 63.77%)p 0.57( 36.23%) -0.0136 0.1450 0.7852 -0.3584 0.4120 0.2532 342. (0.00010) RY ( 3) H 14 s( 1.16%)p85.16( 98.84%) 343. (0.00005) RY ( 4) H 14 s( 6.13%)p15.30( 93.87%) 344. (0.00002) RY ( 5) H 14 s( 33.87%)p 1.95( 66.13%) 345. (0.00082) RY ( 1) H 15 s( 92.67%)p 0.08( 7.33%) 0.0069 0.9622 -0.0265 0.0653 -0.2093 0.1589 346. (0.00017) RY ( 2) H 15 s( 63.25%)p 0.58( 36.75%) -0.0137 0.1837 0.7737 -0.2908 0.4776 -0.2341 347. (0.00008) RY ( 3) H 15 s( 0.29%)p99.99( 99.71%) 348. (0.00005) RY ( 4) H 15 s( 0.55%)p99.99( 99.45%) 349. (0.00002) RY ( 5) H 15 s( 43.30%)p 1.31( 56.70%) 350. (0.00077) RY ( 1) H 16 s( 86.53%)p 0.16( 13.47%) 0.0094 0.9293 -0.0391 0.0000 0.0000 0.3670 351. (0.00015) RY ( 2) H 16 s( 65.32%)p 0.53( 34.68%) -0.0142 0.2649 0.7634 0.0000 0.0000 -0.5889 352. (0.00008) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 353. (0.00004) RY ( 4) H 16 s( 0.00%)p 1.00(100.00%) 354. (0.00002) RY ( 5) H 16 s( 48.22%)p 1.07( 51.78%) 355. (0.00082) RY ( 1) H 17 s( 92.67%)p 0.08( 7.33%) 0.0069 0.9622 -0.0265 -0.0653 0.2093 0.1589 356. (0.00017) RY ( 2) H 17 s( 63.25%)p 0.58( 36.75%) -0.0137 0.1837 0.7737 0.2908 -0.4776 -0.2341 357. (0.00008) RY ( 3) H 17 s( 0.29%)p99.99( 99.71%) 358. (0.00005) RY ( 4) H 17 s( 0.55%)p99.99( 99.45%) 359. (0.00002) RY ( 5) H 17 s( 43.30%)p 1.31( 56.70%) 360. (0.00069) RY ( 1) H 18 s( 95.13%)p 0.05( 4.87%) 0.0062 0.9747 -0.0353 -0.0221 0.1973 -0.0962 361. (0.00023) RY ( 2) H 18 s( 63.77%)p 0.57( 36.23%) -0.0136 0.1450 0.7852 0.3584 -0.4120 0.2532 362. (0.00010) RY ( 3) H 18 s( 1.16%)p85.16( 98.84%) 363. (0.00005) RY ( 4) H 18 s( 6.13%)p15.30( 93.87%) 364. (0.00002) RY ( 5) H 18 s( 33.87%)p 1.95( 66.13%) 365. (0.00069) RY ( 1) H 19 s( 95.13%)p 0.05( 4.87%) 0.0062 0.9747 -0.0353 0.0221 0.1973 0.0962 366. (0.00023) RY ( 2) H 19 s( 63.77%)p 0.57( 36.23%) -0.0136 0.1450 0.7852 -0.3584 -0.4120 -0.2532 367. (0.00010) RY ( 3) H 19 s( 1.16%)p85.16( 98.84%) 368. (0.00005) RY ( 4) H 19 s( 6.13%)p15.30( 93.87%) 369. (0.00002) RY ( 5) H 19 s( 33.87%)p 1.95( 66.13%) 370. (0.00082) RY ( 1) H 20 s( 92.67%)p 0.08( 7.33%) 0.0069 0.9622 -0.0265 0.0653 0.2093 -0.1589 371. (0.00017) RY ( 2) H 20 s( 63.25%)p 0.58( 36.75%) -0.0137 0.1837 0.7737 -0.2908 -0.4776 0.2341 372. (0.00008) RY ( 3) H 20 s( 0.29%)p99.99( 99.71%) 373. (0.00005) RY ( 4) H 20 s( 0.55%)p99.99( 99.45%) 374. (0.00002) RY ( 5) H 20 s( 43.30%)p 1.31( 56.70%) 375. (0.00077) RY ( 1) H 21 s( 86.53%)p 0.16( 13.47%) 0.0094 0.9293 -0.0391 0.0000 0.0000 -0.3670 376. (0.00015) RY ( 2) H 21 s( 65.32%)p 0.53( 34.68%) -0.0142 0.2649 0.7634 0.0000 0.0000 0.5889 377. (0.00008) RY ( 3) H 21 s( 0.00%)p 1.00(100.00%) 378. (0.00004) RY ( 4) H 21 s( 0.00%)p 1.00(100.00%) 379. (0.00002) RY ( 5) H 21 s( 48.22%)p 1.07( 51.78%) 380. (0.00082) RY ( 1) H 22 s( 92.67%)p 0.08( 7.33%) 0.0069 0.9622 -0.0265 -0.0653 -0.2093 -0.1589 381. (0.00017) RY ( 2) H 22 s( 63.25%)p 0.58( 36.75%) -0.0137 0.1837 0.7737 0.2908 0.4776 0.2341 382. (0.00008) RY ( 3) H 22 s( 0.29%)p99.99( 99.71%) 383. (0.00005) RY ( 4) H 22 s( 0.55%)p99.99( 99.45%) 384. (0.00002) RY ( 5) H 22 s( 43.30%)p 1.31( 56.70%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. BD ( 1) C 1- C 2 120.2 69.7 122.8 69.3 2.6 62.4 249.9 2.6 14. BD ( 2) C 1- C 2 120.2 69.7 90.1 158.3 88.7 89.0 160.6 88.7 15. BD ( 1) C 1- C 6 0.0 0.0 2.1 248.6 2.1 178.0 250.3 2.0 17. BD ( 1) C 2- C 3 59.8 69.7 62.4 69.7 2.6 122.8 249.3 2.6 19. BD ( 1) C 3- C 4 0.0 0.0 2.1 70.5 2.1 178.0 70.1 2.0 20. BD ( 2) C 3- C 4 0.0 0.0 89.1 159.8 89.1 91.1 338.4 88.9 22. BD ( 1) C 4- C 5 59.3 249.8 58.4 248.6 1.3 119.2 69.7 1.5 24. BD ( 1) C 5- C 6 120.7 249.8 119.2 250.6 1.7 58.4 68.0 1.7 25. BD ( 2) C 5- C 6 120.7 249.8 91.2 162.2 87.3 89.5 157.1 87.5 28. BD ( 1) C 8- C 9 59.3 110.2 60.8 110.3 1.5 121.6 291.4 1.3 29. BD ( 1) C 8- C 13 59.3 290.2 60.8 289.4 1.7 121.6 112.0 1.7 30. BD ( 2) C 8- C 13 59.3 290.2 88.8 17.8 87.3 90.5 22.9 87.5 31. BD ( 1) C 9- C 10 0.0 0.0 2.0 109.9 2.0 177.9 109.5 2.1 32. BD ( 2) C 9- C 10 0.0 0.0 88.9 201.6 88.9 90.9 20.2 89.1 34. BD ( 1) C 10- C 11 59.8 290.3 57.2 290.7 2.6 117.6 110.3 2.6 36. BD ( 1) C 11- C 12 120.2 290.3 117.6 290.1 2.6 57.2 110.7 2.6 37. BD ( 2) C 11- C 12 120.2 290.3 91.0 19.4 88.7 89.9 21.7 88.7 39. BD ( 1) C 12- C 13 180.0 0.0 177.9 291.4 2.1 2.0 289.7 2.0 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. BD ( 1) C 1- C 2 44. BD*( 1) C 1- C 6 2.53 1.31 0.051 13. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 22 0.94 1.17 0.030 13. BD ( 1) C 1- C 2 46. BD*( 1) C 2- C 3 2.31 1.31 0.049 13. BD ( 1) C 1- C 2 47. BD*( 1) C 2- H 21 1.01 1.17 0.031 13. BD ( 1) C 1- C 2 50. BD*( 1) C 3- H 20 2.54 1.17 0.049 13. BD ( 1) C 1- C 2 56. BD*( 1) C 6- H 7 2.58 1.17 0.049 13. BD ( 1) C 1- C 2 115. RY ( 1) C 3 1.68 2.04 0.052 13. BD ( 1) C 1- C 2 116. RY ( 2) C 3 0.99 2.02 0.040 13. BD ( 1) C 1- C 2 181. RY ( 1) C 6 1.65 2.05 0.052 13. BD ( 1) C 1- C 2 182. RY ( 2) C 6 1.34 1.90 0.045 14. BD ( 2) C 1- C 2 49. BD*( 2) C 3- C 4 29.29 0.36 0.091 14. BD ( 2) C 1- C 2 54. BD*( 2) C 5- C 6 28.49 0.36 0.090 14. BD ( 2) C 1- C 2 117. RY ( 3) C 3 1.19 0.77 0.027 14. BD ( 2) C 1- C 2 185. RY ( 5) C 6 0.85 2.28 0.039 15. BD ( 1) C 1- C 6 42. BD*( 1) C 1- C 2 2.53 1.31 0.051 15. BD ( 1) C 1- C 6 45. BD*( 1) C 1- H 22 1.06 1.17 0.031 15. BD ( 1) C 1- C 6 47. BD*( 1) C 2- H 21 2.41 1.17 0.047 15. BD ( 1) C 1- C 6 53. BD*( 1) C 5- C 6 3.02 1.30 0.056 15. BD ( 1) C 1- C 6 55. BD*( 1) C 5- C 8 3.35 1.21 0.057 15. BD ( 1) C 1- C 6 56. BD*( 1) C 6- H 7 1.12 1.17 0.032 15. BD ( 1) C 1- C 6 93. RY ( 1) C 2 1.49 2.01 0.049 15. BD ( 1) C 1- C 6 94. RY ( 2) C 2 0.95 2.10 0.040 15. BD ( 1) C 1- C 6 159. RY ( 1) C 5 2.71 2.07 0.067 15. BD ( 1) C 1- C 6 161. RY ( 3) C 5 0.70 2.23 0.035 15. BD ( 1) C 1- C 6 380. RY ( 1) H 22 0.51 1.75 0.027 16. BD ( 1) C 1- H 22 44. BD*( 1) C 1- C 6 0.55 1.19 0.023 16. BD ( 1) C 1- H 22 46. BD*( 1) C 2- C 3 3.54 1.19 0.058 16. BD ( 1) C 1- H 22 47. BD*( 1) C 2- H 21 0.84 1.06 0.027 16. BD ( 1) C 1- H 22 53. BD*( 1) C 5- C 6 3.79 1.18 0.060 16. BD ( 1) C 1- H 22 56. BD*( 1) C 6- H 7 0.85 1.06 0.027 16. BD ( 1) C 1- H 22 93. RY ( 1) C 2 1.13 1.89 0.041 16. BD ( 1) C 1- H 22 181. RY ( 1) C 6 1.02 1.93 0.040 17. BD ( 1) C 2- C 3 42. BD*( 1) C 1- C 2 2.31 1.31 0.049 17. BD ( 1) C 2- C 3 45. BD*( 1) C 1- H 22 2.54 1.17 0.049 17. BD ( 1) C 2- C 3 47. BD*( 1) C 2- H 21 1.01 1.17 0.031 17. BD ( 1) C 2- C 3 48. BD*( 1) C 3- C 4 2.53 1.31 0.051 17. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 20 0.94 1.17 0.030 17. BD ( 1) C 2- C 3 52. BD*( 1) C 4- H 19 2.58 1.17 0.049 17. BD ( 1) C 2- C 3 71. RY ( 1) C 1 1.68 2.04 0.052 17. BD ( 1) C 2- C 3 72. RY ( 2) C 1 0.99 2.02 0.040 17. BD ( 1) C 2- C 3 137. RY ( 1) C 4 1.65 2.05 0.052 17. BD ( 1) C 2- C 3 138. RY ( 2) C 4 1.34 1.90 0.045 18. BD ( 1) C 2- H 21 42. BD*( 1) C 1- C 2 0.50 1.19 0.022 18. BD ( 1) C 2- H 21 44. BD*( 1) C 1- C 6 3.61 1.19 0.059 18. BD ( 1) C 2- H 21 45. BD*( 1) C 1- H 22 0.85 1.06 0.027 18. BD ( 1) C 2- H 21 46. BD*( 1) C 2- C 3 0.50 1.19 0.022 18. BD ( 1) C 2- H 21 48. BD*( 1) C 3- C 4 3.61 1.19 0.059 18. BD ( 1) C 2- H 21 50. BD*( 1) C 3- H 20 0.85 1.06 0.027 18. BD ( 1) C 2- H 21 71. RY ( 1) C 1 1.18 1.93 0.043 18. BD ( 1) C 2- H 21 115. RY ( 1) C 3 1.18 1.93 0.043 19. BD ( 1) C 3- C 4 46. BD*( 1) C 2- C 3 2.53 1.31 0.051 19. BD ( 1) C 3- C 4 47. BD*( 1) C 2- H 21 2.41 1.17 0.047 19. BD ( 1) C 3- C 4 50. BD*( 1) C 3- H 20 1.06 1.17 0.031 19. BD ( 1) C 3- C 4 51. BD*( 1) C 4- C 5 3.02 1.30 0.056 19. BD ( 1) C 3- C 4 52. BD*( 1) C 4- H 19 1.13 1.17 0.032 19. BD ( 1) C 3- C 4 55. BD*( 1) C 5- C 8 3.35 1.21 0.057 19. BD ( 1) C 3- C 4 93. RY ( 1) C 2 1.49 2.01 0.049 19. BD ( 1) C 3- C 4 94. RY ( 2) C 2 0.96 2.10 0.040 19. BD ( 1) C 3- C 4 159. RY ( 1) C 5 2.71 2.07 0.067 19. BD ( 1) C 3- C 4 161. RY ( 3) C 5 0.70 2.23 0.035 19. BD ( 1) C 3- C 4 370. RY ( 1) H 20 0.51 1.75 0.027 20. BD ( 2) C 3- C 4 43. BD*( 2) C 1- C 2 28.43 0.36 0.090 20. BD ( 2) C 3- C 4 54. BD*( 2) C 5- C 6 29.53 0.36 0.092 20. BD ( 2) C 3- C 4 95. RY ( 3) C 2 1.40 0.78 0.030 21. BD ( 1) C 3- H 20 42. BD*( 1) C 1- C 2 3.54 1.19 0.058 21. BD ( 1) C 3- H 20 47. BD*( 1) C 2- H 21 0.84 1.06 0.027 21. BD ( 1) C 3- H 20 48. BD*( 1) C 3- C 4 0.55 1.19 0.023 21. BD ( 1) C 3- H 20 51. BD*( 1) C 4- C 5 3.79 1.18 0.060 21. BD ( 1) C 3- H 20 52. BD*( 1) C 4- H 19 0.85 1.06 0.027 21. BD ( 1) C 3- H 20 93. RY ( 1) C 2 1.13 1.89 0.041 21. BD ( 1) C 3- H 20 137. RY ( 1) C 4 1.02 1.93 0.040 22. BD ( 1) C 4- C 5 48. BD*( 1) C 3- C 4 2.89 1.30 0.055 22. BD ( 1) C 4- C 5 50. BD*( 1) C 3- H 20 2.28 1.16 0.046 22. BD ( 1) C 4- C 5 52. BD*( 1) C 4- H 19 1.05 1.17 0.031 22. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 3.05 1.29 0.056 22. BD ( 1) C 4- C 5 55. BD*( 1) C 5- C 8 2.48 1.20 0.049 22. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 7 2.66 1.17 0.050 22. BD ( 1) C 4- C 5 58. BD*( 1) C 8- C 13 1.68 1.29 0.042 22. BD ( 1) C 4- C 5 59. BD*( 2) C 8- C 13 0.75 0.73 0.021 22. BD ( 1) C 4- C 5 115. RY ( 1) C 3 1.75 2.04 0.053 22. BD ( 1) C 4- C 5 116. RY ( 2) C 3 1.16 2.02 0.043 22. BD ( 1) C 4- C 5 181. RY ( 1) C 6 1.29 2.04 0.046 22. BD ( 1) C 4- C 5 209. RY ( 2) C 8 1.88 1.71 0.051 23. BD ( 1) C 4- H 19 46. BD*( 1) C 2- C 3 3.64 1.19 0.059 23. BD ( 1) C 4- H 19 48. BD*( 1) C 3- C 4 0.63 1.19 0.024 23. BD ( 1) C 4- H 19 50. BD*( 1) C 3- H 20 0.86 1.05 0.027 23. BD ( 1) C 4- H 19 51. BD*( 1) C 4- C 5 0.58 1.18 0.023 23. BD ( 1) C 4- H 19 53. BD*( 1) C 5- C 6 4.40 1.18 0.064 23. BD ( 1) C 4- H 19 115. RY ( 1) C 3 1.20 1.93 0.043 23. BD ( 1) C 4- H 19 159. RY ( 1) C 5 1.20 1.95 0.043 24. BD ( 1) C 5- C 6 44. BD*( 1) C 1- C 6 2.89 1.30 0.055 24. BD ( 1) C 5- C 6 45. BD*( 1) C 1- H 22 2.28 1.16 0.046 24. BD ( 1) C 5- C 6 51. BD*( 1) C 4- C 5 3.07 1.29 0.056 24. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 19 2.65 1.16 0.050 24. BD ( 1) C 5- C 6 55. BD*( 1) C 5- C 8 2.48 1.20 0.049 24. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 7 1.05 1.16 0.031 24. BD ( 1) C 5- C 6 57. BD*( 1) C 8- C 9 1.69 1.29 0.042 24. BD ( 1) C 5- C 6 59. BD*( 2) C 8- C 13 0.78 0.73 0.021 24. BD ( 1) C 5- C 6 71. RY ( 1) C 1 1.74 2.04 0.053 24. BD ( 1) C 5- C 6 72. RY ( 2) C 1 1.16 2.02 0.043 24. BD ( 1) C 5- C 6 137. RY ( 1) C 4 1.29 2.04 0.046 24. BD ( 1) C 5- C 6 209. RY ( 2) C 8 1.87 1.71 0.051 25. BD ( 2) C 5- C 6 43. BD*( 2) C 1- C 2 30.26 0.35 0.092 25. BD ( 2) C 5- C 6 49. BD*( 2) C 3- C 4 28.02 0.35 0.089 25. BD ( 2) C 5- C 6 57. BD*( 1) C 8- C 9 1.67 0.92 0.035 25. BD ( 2) C 5- C 6 58. BD*( 1) C 8- C 13 1.18 0.92 0.029 25. BD ( 2) C 5- C 6 59. BD*( 2) C 8- C 13 10.16 0.36 0.054 25. BD ( 2) C 5- C 6 73. RY ( 3) C 1 1.85 0.73 0.033 25. BD ( 2) C 5- C 6 139. RY ( 3) C 4 2.43 0.87 0.041 26. BD ( 1) C 5- C 8 44. BD*( 1) C 1- C 6 2.06 1.26 0.046 26. BD ( 1) C 5- C 8 48. BD*( 1) C 3- C 4 2.06 1.26 0.046 26. BD ( 1) C 5- C 8 51. BD*( 1) C 4- C 5 2.21 1.26 0.047 26. BD ( 1) C 5- C 8 53. BD*( 1) C 5- C 6 2.21 1.26 0.047 26. BD ( 1) C 5- C 8 57. BD*( 1) C 8- C 9 2.21 1.26 0.047 26. BD ( 1) C 5- C 8 58. BD*( 1) C 8- C 13 2.21 1.26 0.047 26. BD ( 1) C 5- C 8 60. BD*( 1) C 9- C 10 2.06 1.26 0.046 26. BD ( 1) C 5- C 8 68. BD*( 1) C 12- C 13 2.06 1.26 0.046 26. BD ( 1) C 5- C 8 137. RY ( 1) C 4 1.82 2.00 0.054 26. BD ( 1) C 5- C 8 181. RY ( 1) C 6 1.82 2.00 0.054 26. BD ( 1) C 5- C 8 230. RY ( 1) C 9 1.82 2.00 0.054 26. BD ( 1) C 5- C 8 318. RY ( 1) C 13 1.82 2.00 0.054 27. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 2 3.64 1.19 0.059 27. BD ( 1) C 6- H 7 44. BD*( 1) C 1- C 6 0.63 1.19 0.024 27. BD ( 1) C 6- H 7 45. BD*( 1) C 1- H 22 0.86 1.05 0.027 27. BD ( 1) C 6- H 7 51. BD*( 1) C 4- C 5 4.40 1.18 0.064 27. BD ( 1) C 6- H 7 53. BD*( 1) C 5- C 6 0.58 1.18 0.023 27. BD ( 1) C 6- H 7 71. RY ( 1) C 1 1.20 1.93 0.043 27. BD ( 1) C 6- H 7 159. RY ( 1) C 5 1.20 1.95 0.043 28. BD ( 1) C 8- C 9 53. BD*( 1) C 5- C 6 1.68 1.29 0.042 28. BD ( 1) C 8- C 9 54. BD*( 2) C 5- C 6 0.75 0.73 0.021 28. BD ( 1) C 8- C 9 55. BD*( 1) C 5- C 8 2.48 1.20 0.049 28. BD ( 1) C 8- C 9 58. BD*( 1) C 8- C 13 3.05 1.29 0.056 28. BD ( 1) C 8- C 9 60. BD*( 1) C 9- C 10 2.89 1.30 0.055 28. BD ( 1) C 8- C 9 62. BD*( 1) C 9- H 18 1.05 1.17 0.031 28. BD ( 1) C 8- C 9 64. BD*( 1) C 10- H 17 2.28 1.16 0.046 28. BD ( 1) C 8- C 9 70. BD*( 1) C 13- H 14 2.66 1.17 0.050 28. BD ( 1) C 8- C 9 160. RY ( 2) C 5 1.88 1.71 0.051 28. BD ( 1) C 8- C 9 252. RY ( 1) C 10 1.75 2.04 0.053 28. BD ( 1) C 8- C 9 253. RY ( 2) C 10 1.16 2.02 0.043 28. BD ( 1) C 8- C 9 318. RY ( 1) C 13 1.29 2.04 0.046 29. BD ( 1) C 8- C 13 51. BD*( 1) C 4- C 5 1.69 1.29 0.042 29. BD ( 1) C 8- C 13 54. BD*( 2) C 5- C 6 0.78 0.73 0.021 29. BD ( 1) C 8- C 13 55. BD*( 1) C 5- C 8 2.48 1.20 0.049 29. BD ( 1) C 8- C 13 57. BD*( 1) C 8- C 9 3.07 1.29 0.056 29. BD ( 1) C 8- C 13 62. BD*( 1) C 9- H 18 2.65 1.16 0.050 29. BD ( 1) C 8- C 13 68. BD*( 1) C 12- C 13 2.89 1.30 0.055 29. BD ( 1) C 8- C 13 69. BD*( 1) C 12- H 15 2.28 1.16 0.046 29. BD ( 1) C 8- C 13 70. BD*( 1) C 13- H 14 1.05 1.16 0.031 29. BD ( 1) C 8- C 13 160. RY ( 2) C 5 1.87 1.71 0.051 29. BD ( 1) C 8- C 13 230. RY ( 1) C 9 1.29 2.04 0.046 29. BD ( 1) C 8- C 13 296. RY ( 1) C 12 1.74 2.04 0.053 29. BD ( 1) C 8- C 13 297. RY ( 2) C 12 1.16 2.02 0.043 30. BD ( 2) C 8- C 13 51. BD*( 1) C 4- C 5 1.67 0.92 0.035 30. BD ( 2) C 8- C 13 53. BD*( 1) C 5- C 6 1.18 0.92 0.029 30. BD ( 2) C 8- C 13 54. BD*( 2) C 5- C 6 10.16 0.36 0.054 30. BD ( 2) C 8- C 13 61. BD*( 2) C 9- C 10 28.02 0.35 0.089 30. BD ( 2) C 8- C 13 66. BD*( 2) C 11- C 12 30.26 0.35 0.092 30. BD ( 2) C 8- C 13 232. RY ( 3) C 9 2.43 0.87 0.041 30. BD ( 2) C 8- C 13 298. RY ( 3) C 12 1.85 0.73 0.033 31. BD ( 1) C 9- C 10 55. BD*( 1) C 5- C 8 3.35 1.21 0.057 31. BD ( 1) C 9- C 10 57. BD*( 1) C 8- C 9 3.02 1.30 0.056 31. BD ( 1) C 9- C 10 62. BD*( 1) C 9- H 18 1.13 1.17 0.032 31. BD ( 1) C 9- C 10 63. BD*( 1) C 10- C 11 2.53 1.31 0.051 31. BD ( 1) C 9- C 10 64. BD*( 1) C 10- H 17 1.06 1.17 0.031 31. BD ( 1) C 9- C 10 67. BD*( 1) C 11- H 16 2.41 1.17 0.047 31. BD ( 1) C 9- C 10 208. RY ( 1) C 8 2.71 2.07 0.067 31. BD ( 1) C 9- C 10 210. RY ( 3) C 8 0.70 2.23 0.035 31. BD ( 1) C 9- C 10 274. RY ( 1) C 11 1.49 2.01 0.049 31. BD ( 1) C 9- C 10 275. RY ( 2) C 11 0.96 2.10 0.040 31. BD ( 1) C 9- C 10 355. RY ( 1) H 17 0.51 1.75 0.027 32. BD ( 2) C 9- C 10 59. BD*( 2) C 8- C 13 29.53 0.36 0.092 32. BD ( 2) C 9- C 10 66. BD*( 2) C 11- C 12 28.43 0.36 0.090 32. BD ( 2) C 9- C 10 276. RY ( 3) C 11 1.40 0.78 0.030 33. BD ( 1) C 9- H 18 57. BD*( 1) C 8- C 9 0.58 1.18 0.023 33. BD ( 1) C 9- H 18 58. BD*( 1) C 8- C 13 4.40 1.18 0.064 33. BD ( 1) C 9- H 18 60. BD*( 1) C 9- C 10 0.63 1.19 0.024 33. BD ( 1) C 9- H 18 63. BD*( 1) C 10- C 11 3.64 1.19 0.059 33. BD ( 1) C 9- H 18 64. BD*( 1) C 10- H 17 0.86 1.05 0.027 33. BD ( 1) C 9- H 18 208. RY ( 1) C 8 1.20 1.95 0.043 33. BD ( 1) C 9- H 18 252. RY ( 1) C 10 1.20 1.93 0.043 34. BD ( 1) C 10- C 11 60. BD*( 1) C 9- C 10 2.53 1.31 0.051 34. BD ( 1) C 10- C 11 62. BD*( 1) C 9- H 18 2.58 1.17 0.049 34. BD ( 1) C 10- C 11 64. BD*( 1) C 10- H 17 0.94 1.17 0.030 34. BD ( 1) C 10- C 11 65. BD*( 1) C 11- C 12 2.31 1.31 0.049 34. BD ( 1) C 10- C 11 67. BD*( 1) C 11- H 16 1.01 1.17 0.031 34. BD ( 1) C 10- C 11 69. BD*( 1) C 12- H 15 2.54 1.17 0.049 34. BD ( 1) C 10- C 11 230. RY ( 1) C 9 1.65 2.05 0.052 34. BD ( 1) C 10- C 11 231. RY ( 2) C 9 1.34 1.90 0.045 34. BD ( 1) C 10- C 11 296. RY ( 1) C 12 1.68 2.04 0.052 34. BD ( 1) C 10- C 11 297. RY ( 2) C 12 0.99 2.02 0.040 35. BD ( 1) C 10- H 17 57. BD*( 1) C 8- C 9 3.79 1.18 0.060 35. BD ( 1) C 10- H 17 60. BD*( 1) C 9- C 10 0.55 1.19 0.023 35. BD ( 1) C 10- H 17 62. BD*( 1) C 9- H 18 0.85 1.06 0.027 35. BD ( 1) C 10- H 17 65. BD*( 1) C 11- C 12 3.54 1.19 0.058 35. BD ( 1) C 10- H 17 67. BD*( 1) C 11- H 16 0.84 1.06 0.027 35. BD ( 1) C 10- H 17 230. RY ( 1) C 9 1.02 1.93 0.040 35. BD ( 1) C 10- H 17 274. RY ( 1) C 11 1.13 1.89 0.041 36. BD ( 1) C 11- C 12 63. BD*( 1) C 10- C 11 2.31 1.31 0.049 36. BD ( 1) C 11- C 12 64. BD*( 1) C 10- H 17 2.54 1.17 0.049 36. BD ( 1) C 11- C 12 67. BD*( 1) C 11- H 16 1.01 1.17 0.031 36. BD ( 1) C 11- C 12 68. BD*( 1) C 12- C 13 2.53 1.31 0.051 36. BD ( 1) C 11- C 12 69. BD*( 1) C 12- H 15 0.94 1.17 0.030 36. BD ( 1) C 11- C 12 70. BD*( 1) C 13- H 14 2.58 1.17 0.049 36. BD ( 1) C 11- C 12 252. RY ( 1) C 10 1.68 2.04 0.052 36. BD ( 1) C 11- C 12 253. RY ( 2) C 10 0.99 2.02 0.040 36. BD ( 1) C 11- C 12 318. RY ( 1) C 13 1.65 2.05 0.052 36. BD ( 1) C 11- C 12 319. RY ( 2) C 13 1.34 1.90 0.045 37. BD ( 2) C 11- C 12 59. BD*( 2) C 8- C 13 28.49 0.36 0.090 37. BD ( 2) C 11- C 12 61. BD*( 2) C 9- C 10 29.29 0.36 0.091 37. BD ( 2) C 11- C 12 254. RY ( 3) C 10 1.19 0.77 0.027 37. BD ( 2) C 11- C 12 322. RY ( 5) C 13 0.85 2.28 0.039 38. BD ( 1) C 11- H 16 60. BD*( 1) C 9- C 10 3.61 1.19 0.059 38. BD ( 1) C 11- H 16 63. BD*( 1) C 10- C 11 0.50 1.19 0.022 38. BD ( 1) C 11- H 16 64. BD*( 1) C 10- H 17 0.85 1.06 0.027 38. BD ( 1) C 11- H 16 65. BD*( 1) C 11- C 12 0.50 1.19 0.022 38. BD ( 1) C 11- H 16 68. BD*( 1) C 12- C 13 3.61 1.19 0.059 38. BD ( 1) C 11- H 16 69. BD*( 1) C 12- H 15 0.85 1.06 0.027 38. BD ( 1) C 11- H 16 252. RY ( 1) C 10 1.18 1.93 0.043 38. BD ( 1) C 11- H 16 296. RY ( 1) C 12 1.18 1.93 0.043 39. BD ( 1) C 12- C 13 55. BD*( 1) C 5- C 8 3.35 1.21 0.057 39. BD ( 1) C 12- C 13 58. BD*( 1) C 8- C 13 3.02 1.30 0.056 39. BD ( 1) C 12- C 13 65. BD*( 1) C 11- C 12 2.53 1.31 0.051 39. BD ( 1) C 12- C 13 67. BD*( 1) C 11- H 16 2.41 1.17 0.047 39. BD ( 1) C 12- C 13 69. BD*( 1) C 12- H 15 1.06 1.17 0.031 39. BD ( 1) C 12- C 13 70. BD*( 1) C 13- H 14 1.12 1.17 0.032 39. BD ( 1) C 12- C 13 208. RY ( 1) C 8 2.71 2.07 0.067 39. BD ( 1) C 12- C 13 210. RY ( 3) C 8 0.70 2.23 0.035 39. BD ( 1) C 12- C 13 274. RY ( 1) C 11 1.49 2.01 0.049 39. BD ( 1) C 12- C 13 275. RY ( 2) C 11 0.95 2.10 0.040 39. BD ( 1) C 12- C 13 345. RY ( 1) H 15 0.51 1.75 0.027 40. BD ( 1) C 12- H 15 58. BD*( 1) C 8- C 13 3.79 1.18 0.060 40. BD ( 1) C 12- H 15 63. BD*( 1) C 10- C 11 3.54 1.19 0.058 40. BD ( 1) C 12- H 15 67. BD*( 1) C 11- H 16 0.84 1.06 0.027 40. BD ( 1) C 12- H 15 68. BD*( 1) C 12- C 13 0.55 1.19 0.023 40. BD ( 1) C 12- H 15 70. BD*( 1) C 13- H 14 0.85 1.06 0.027 40. BD ( 1) C 12- H 15 274. RY ( 1) C 11 1.13 1.89 0.041 40. BD ( 1) C 12- H 15 318. RY ( 1) C 13 1.02 1.93 0.040 41. BD ( 1) C 13- H 14 57. BD*( 1) C 8- C 9 4.40 1.18 0.064 41. BD ( 1) C 13- H 14 58. BD*( 1) C 8- C 13 0.58 1.18 0.023 41. BD ( 1) C 13- H 14 65. BD*( 1) C 11- C 12 3.64 1.19 0.059 41. BD ( 1) C 13- H 14 68. BD*( 1) C 12- C 13 0.63 1.19 0.024 41. BD ( 1) C 13- H 14 69. BD*( 1) C 12- H 15 0.86 1.05 0.027 41. BD ( 1) C 13- H 14 208. RY ( 1) C 8 1.20 1.95 0.043 41. BD ( 1) C 13- H 14 296. RY ( 1) C 12 1.20 1.93 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C12H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.54393 2. CR ( 1) C 2 1.99999 -10.54290 3. CR ( 1) C 3 1.99999 -10.54393 4. CR ( 1) C 4 1.99999 -10.54357 5. CR ( 1) C 5 1.99999 -10.55426 6. CR ( 1) C 6 1.99999 -10.54357 7. CR ( 1) C 8 1.99999 -10.55426 8. CR ( 1) C 9 1.99999 -10.54357 9. CR ( 1) C 10 1.99999 -10.54393 10. CR ( 1) C 11 1.99999 -10.54290 11. CR ( 1) C 12 1.99999 -10.54393 12. CR ( 1) C 13 1.99999 -10.54357 13. BD ( 1) C 1- C 2 1.97860 -0.66851 56(v),50(v),44(g),46(g) 115(v),181(v),182(v),47(g) 116(v),45(g) 14. BD ( 2) C 1- C 2 1.66060 -0.29167 49(v),54(v),117(v),185(v) 15. BD ( 1) C 1- C 6 1.97762 -0.66837 55(v),53(g),159(v),42(g) 47(v),93(v),56(g),45(g) 94(v),161(v),380(v) 16. BD ( 1) C 1- H 22 1.98107 -0.55245 53(v),46(v),93(v),181(v) 56(v),47(v),44(g) 17. BD ( 1) C 2- C 3 1.97859 -0.66851 52(v),45(v),48(g),42(g) 71(v),137(v),138(v),47(g) 72(v),50(g) 18. BD ( 1) C 2- H 21 1.98129 -0.55283 44(v),48(v),71(v),115(v) 45(v),50(v),42(g),46(g) 19. BD ( 1) C 3- C 4 1.97763 -0.66837 55(v),51(g),159(v),46(g) 47(v),93(v),52(g),50(g) 94(v),161(v),370(v) 20. BD ( 2) C 3- C 4 1.66799 -0.29259 54(v),43(v),95(v) 21. BD ( 1) C 3- H 20 1.98106 -0.55245 51(v),42(v),93(v),137(v) 52(v),47(v),48(g) 22. BD ( 1) C 4- C 5 1.97053 -0.66140 53(g),48(g),56(v),55(g) 50(v),209(v),115(v),58(v) 181(v),116(v),52(g),59(v) 23. BD ( 1) C 4- H 19 1.98005 -0.55085 53(v),46(v),159(v),115(v) 50(v),48(g),51(g) 24. BD ( 1) C 5- C 6 1.97056 -0.66132 51(g),44(g),52(v),55(g) 45(v),209(v),71(v),57(v) 137(v),72(v),56(g),59(v) 25. BD ( 2) C 5- C 6 1.64208 -0.28817 43(v),49(v),59(v),139(v) 73(v),57(v),58(v) 26. BD ( 1) C 5- C 8 1.96988 -0.62447 53(g),58(g),51(g),57(g) 48(v),60(v),44(v),68(v) 137(v),230(v),181(v),318(v) 27. BD ( 1) C 6- H 7 1.98005 -0.55085 51(v),42(v),159(v),71(v) 45(v),44(g),53(g) 28. BD ( 1) C 8- C 9 1.97053 -0.66140 58(g),60(g),70(v),55(g) 64(v),160(v),252(v),53(v) 318(v),253(v),62(g),54(v) 29. BD ( 1) C 8- C 13 1.97056 -0.66132 57(g),68(g),62(v),55(g) 69(v),160(v),296(v),51(v) 230(v),297(v),70(g),54(v) 30. BD ( 2) C 8- C 13 1.64208 -0.28817 66(v),61(v),54(v),232(v) 298(v),51(v),53(v) 31. BD ( 1) C 9- C 10 1.97763 -0.66837 55(v),57(g),208(v),63(g) 67(v),274(v),62(g),64(g) 275(v),210(v),355(v) 32. BD ( 2) C 9- C 10 1.66799 -0.29259 59(v),66(v),276(v) 33. BD ( 1) C 9- H 18 1.98005 -0.55085 58(v),63(v),208(v),252(v) 64(v),60(g),57(g) 34. BD ( 1) C 10- C 11 1.97859 -0.66851 62(v),69(v),60(g),65(g) 296(v),230(v),231(v),67(g) 297(v),64(g) 35. BD ( 1) C 10- H 17 1.98106 -0.55245 57(v),65(v),274(v),230(v) 62(v),67(v),60(g) 36. BD ( 1) C 11- C 12 1.97860 -0.66851 70(v),64(v),68(g),63(g) 252(v),318(v),319(v),67(g) 253(v),69(g) 37. BD ( 2) C 11- C 12 1.66060 -0.29167 61(v),59(v),254(v),322(v) 38. BD ( 1) C 11- H 16 1.98129 -0.55283 60(v),68(v),252(v),296(v) 64(v),69(v),63(g),65(g) 39. BD ( 1) C 12- C 13 1.97762 -0.66837 55(v),58(g),208(v),65(g) 67(v),274(v),70(g),69(g) 275(v),210(v),345(v) 40. BD ( 1) C 12- H 15 1.98107 -0.55245 58(v),63(v),274(v),318(v) 70(v),67(v),68(g) 41. BD ( 1) C 13- H 14 1.98005 -0.55085 57(v),65(v),208(v),296(v) 69(v),68(g),58(g) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.01588 0.63754 43. BD*( 2) C 1- C 2 0.33591 0.06383 44. BD*( 1) C 1- C 6 0.01521 0.63957 45. BD*( 1) C 1- H 22 0.01392 0.50234 46. BD*( 1) C 2- C 3 0.01588 0.63754 47. BD*( 1) C 2- H 21 0.01385 0.50327 48. BD*( 1) C 3- C 4 0.01521 0.63957 49. BD*( 2) C 3- C 4 0.32569 0.06534 50. BD*( 1) C 3- H 20 0.01392 0.50235 51. BD*( 1) C 4- C 5 0.02403 0.63129 52. BD*( 1) C 4- H 19 0.01430 0.50366 53. BD*( 1) C 5- C 6 0.02400 0.63109 54. BD*( 2) C 5- C 6 0.35814 0.06804 55. BD*( 1) C 5- C 8 0.03111 0.53696 56. BD*( 1) C 6- H 7 0.01430 0.50366 57. BD*( 1) C 8- C 9 0.02403 0.63129 58. BD*( 1) C 8- C 13 0.02400 0.63109 59. BD*( 2) C 8- C 13 0.35814 0.06804 60. BD*( 1) C 9- C 10 0.01521 0.63957 61. BD*( 2) C 9- C 10 0.32569 0.06534 62. BD*( 1) C 9- H 18 0.01430 0.50366 63. BD*( 1) C 10- C 11 0.01588 0.63754 64. BD*( 1) C 10- H 17 0.01392 0.50235 65. BD*( 1) C 11- C 12 0.01588 0.63754 66. BD*( 2) C 11- C 12 0.33591 0.06383 67. BD*( 1) C 11- H 16 0.01385 0.50327 68. BD*( 1) C 12- C 13 0.01521 0.63957 69. BD*( 1) C 12- H 15 0.01392 0.50234 70. BD*( 1) C 13- H 14 0.01430 0.50366 71. RY ( 1) C 1 0.00581 1.37433 72. RY ( 2) C 1 0.00165 1.35574 73. RY ( 3) C 1 0.00098 0.44321 74. RY ( 4) C 1 0.00049 2.26308 75. RY ( 5) C 1 0.00046 2.22583 76. RY ( 6) C 1 0.00028 2.99520 77. RY ( 7) C 1 0.00010 2.42052 78. RY ( 8) C 1 0.00004 1.62077 79. RY ( 9) C 1 0.00003 1.87143 80. RY (10) C 1 0.00001 2.80137 81. RY (11) C 1 0.00001 2.54534 82. RY (12) C 1 0.00001 4.53430 83. RY (13) C 1 0.00001 1.76199 84. RY (14) C 1 0.00001 4.92300 85. RY (15) C 1 0.00000 7.15850 86. RY (16) C 1 0.00000 3.66335 87. RY (17) C 1 0.00000 2.74256 88. RY (18) C 1 0.00000 3.29557 89. RY (19) C 1 0.00000 3.88159 90. RY (20) C 1 0.00000 3.78158 91. RY (21) C 1 0.00000 3.23741 92. RY (22) C 1 0.00000 2.24467 93. RY ( 1) C 2 0.00546 1.34220 94. RY ( 2) C 2 0.00144 1.43368 95. RY ( 3) C 2 0.00117 0.48639 96. RY ( 4) C 2 0.00050 2.15542 97. RY ( 5) C 2 0.00043 2.42027 98. RY ( 6) C 2 0.00030 2.14176 99. RY ( 7) C 2 0.00009 2.65616 100. RY ( 8) C 2 0.00004 1.86952 101. RY ( 9) C 2 0.00004 1.73313 102. RY (10) C 2 0.00001 3.42473 103. RY (11) C 2 0.00001 2.73617 104. RY (12) C 2 0.00000 2.80854 105. RY (13) C 2 0.00000 2.34618 106. RY (14) C 2 0.00000 0.77585 107. RY (15) C 2 0.00000 14.87155 108. RY (16) C 2 0.00000 3.58056 109. RY (17) C 2 0.00000 1.10389 110. RY (18) C 2 0.00000 3.37939 111. RY (19) C 2 0.00000 2.39130 112. RY (20) C 2 0.00000 4.75576 113. RY (21) C 2 0.00000 4.37452 114. RY (22) C 2 0.00000 2.84912 115. RY ( 1) C 3 0.00581 1.37431 116. RY ( 2) C 3 0.00165 1.35609 117. RY ( 3) C 3 0.00100 0.47910 118. RY ( 4) C 3 0.00049 2.20137 119. RY ( 5) C 3 0.00045 2.25155 120. RY ( 6) C 3 0.00028 2.99514 121. RY ( 7) C 3 0.00010 2.42046 122. RY ( 8) C 3 0.00004 1.62070 123. RY ( 9) C 3 0.00003 1.87139 124. RY (10) C 3 0.00001 2.80220 125. RY (11) C 3 0.00001 2.54595 126. RY (12) C 3 0.00001 4.53304 127. RY (13) C 3 0.00001 1.76198 128. RY (14) C 3 0.00001 4.92328 129. RY (15) C 3 0.00000 7.15913 130. RY (16) C 3 0.00000 2.74266 131. RY (17) C 3 0.00000 3.66341 132. RY (18) C 3 0.00000 3.78172 133. RY (19) C 3 0.00000 3.88142 134. RY (20) C 3 0.00000 3.29532 135. RY (21) C 3 0.00000 3.23743 136. RY (22) C 3 0.00000 2.24361 137. RY ( 1) C 4 0.00548 1.37690 138. RY ( 2) C 4 0.00165 1.23557 139. RY ( 3) C 4 0.00106 0.58003 140. RY ( 4) C 4 0.00053 2.02560 141. RY ( 5) C 4 0.00048 2.05347 142. RY ( 6) C 4 0.00029 3.22695 143. RY ( 7) C 4 0.00020 1.65070 144. RY ( 8) C 4 0.00013 2.91714 145. RY ( 9) C 4 0.00006 1.85474 146. RY (10) C 4 0.00005 1.58616 147. RY (11) C 4 0.00003 3.55884 148. RY (12) C 4 0.00002 4.25093 149. RY (13) C 4 0.00001 3.55670 150. RY (14) C 4 0.00001 4.11723 151. RY (15) C 4 0.00000 6.21003 152. RY (16) C 4 0.00000 4.15385 153. RY (17) C 4 0.00000 3.47842 154. RY (18) C 4 0.00000 2.85003 155. RY (19) C 4 0.00000 4.05166 156. RY (20) C 4 0.00000 2.95387 157. RY (21) C 4 0.00000 3.08442 158. RY (22) C 4 0.00000 3.29342 159. RY ( 1) C 5 0.00731 1.40075 160. RY ( 2) C 5 0.00511 1.05168 161. RY ( 3) C 5 0.00117 1.56125 162. RY ( 4) C 5 0.00073 2.80179 163. RY ( 5) C 5 0.00059 2.81959 164. RY ( 6) C 5 0.00054 2.81722 165. RY ( 7) C 5 0.00030 2.47217 166. RY ( 8) C 5 0.00026 4.11725 167. RY ( 9) C 5 0.00023 1.85640 168. RY (10) C 5 0.00016 3.42585 169. RY (11) C 5 0.00015 2.33033 170. RY (12) C 5 0.00008 1.31460 171. RY (13) C 5 0.00008 6.13935 172. RY (14) C 5 0.00003 3.09735 173. RY (15) C 5 0.00001 7.78609 174. RY (16) C 5 0.00001 2.54664 175. RY (17) C 5 0.00000 0.70806 176. RY (18) C 5 0.00000 3.19095 177. RY (19) C 5 0.00000 3.30546 178. RY (20) C 5 0.00000 2.63554 179. RY (21) C 5 0.00000 3.49165 180. RY (22) C 5 0.00000 2.87600 181. RY ( 1) C 6 0.00548 1.37680 182. RY ( 2) C 6 0.00165 1.23508 183. RY ( 3) C 6 0.00117 0.65236 184. RY ( 4) C 6 0.00052 2.02964 185. RY ( 5) C 6 0.00045 1.98449 186. RY ( 6) C 6 0.00029 3.21654 187. RY ( 7) C 6 0.00020 1.65093 188. RY ( 8) C 6 0.00013 2.91773 189. RY ( 9) C 6 0.00006 1.85542 190. RY (10) C 6 0.00005 1.58576 191. RY (11) C 6 0.00003 3.56198 192. RY (12) C 6 0.00002 4.25029 193. RY (13) C 6 0.00001 3.55576 194. RY (14) C 6 0.00001 4.11729 195. RY (15) C 6 0.00000 6.21279 196. RY (16) C 6 0.00000 4.15270 197. RY (17) C 6 0.00000 3.47768 198. RY (18) C 6 0.00000 2.85012 199. RY (19) C 6 0.00000 4.05153 200. RY (20) C 6 0.00000 3.29345 201. RY (21) C 6 0.00000 3.08413 202. RY (22) C 6 0.00000 2.95375 203. RY ( 1) H 7 0.00069 0.93264 204. RY ( 2) H 7 0.00023 2.71313 205. RY ( 3) H 7 0.00010 1.90796 206. RY ( 4) H 7 0.00005 2.24730 207. RY ( 5) H 7 0.00002 2.21697 208. RY ( 1) C 8 0.00731 1.40075 209. RY ( 2) C 8 0.00511 1.05168 210. RY ( 3) C 8 0.00117 1.56125 211. RY ( 4) C 8 0.00073 2.80179 212. RY ( 5) C 8 0.00059 2.81959 213. RY ( 6) C 8 0.00054 2.81722 214. RY ( 7) C 8 0.00030 2.47217 215. RY ( 8) C 8 0.00026 4.11725 216. RY ( 9) C 8 0.00023 1.85640 217. RY (10) C 8 0.00016 3.42585 218. RY (11) C 8 0.00015 2.33033 219. RY (12) C 8 0.00008 1.31460 220. RY (13) C 8 0.00008 6.13934 221. RY (14) C 8 0.00003 3.09735 222. RY (15) C 8 0.00001 7.78610 223. RY (16) C 8 0.00001 2.54664 224. RY (17) C 8 0.00000 0.70806 225. RY (18) C 8 0.00000 3.19095 226. RY (19) C 8 0.00000 3.30546 227. RY (20) C 8 0.00000 2.63546 228. RY (21) C 8 0.00000 3.49174 229. RY (22) C 8 0.00000 2.87600 230. RY ( 1) C 9 0.00548 1.37690 231. RY ( 2) C 9 0.00165 1.23557 232. RY ( 3) C 9 0.00106 0.58003 233. RY ( 4) C 9 0.00053 2.02560 234. RY ( 5) C 9 0.00048 2.05347 235. RY ( 6) C 9 0.00029 3.22695 236. RY ( 7) C 9 0.00020 1.65070 237. RY ( 8) C 9 0.00013 2.91714 238. RY ( 9) C 9 0.00006 1.85474 239. RY (10) C 9 0.00005 1.58616 240. RY (11) C 9 0.00003 3.55884 241. RY (12) C 9 0.00002 4.25093 242. RY (13) C 9 0.00001 3.55670 243. RY (14) C 9 0.00001 4.11728 244. RY (15) C 9 0.00000 6.21012 245. RY (16) C 9 0.00000 4.15370 246. RY (17) C 9 0.00000 3.47839 247. RY (18) C 9 0.00000 2.85003 248. RY (19) C 9 0.00000 4.05153 249. RY (20) C 9 0.00000 2.95396 250. RY (21) C 9 0.00000 3.08447 251. RY (22) C 9 0.00000 3.29343 252. RY ( 1) C 10 0.00581 1.37431 253. RY ( 2) C 10 0.00165 1.35609 254. RY ( 3) C 10 0.00100 0.47910 255. RY ( 4) C 10 0.00049 2.20137 256. RY ( 5) C 10 0.00045 2.25155 257. RY ( 6) C 10 0.00028 2.99514 258. RY ( 7) C 10 0.00010 2.42046 259. RY ( 8) C 10 0.00004 1.62070 260. RY ( 9) C 10 0.00003 1.87139 261. RY (10) C 10 0.00001 2.80221 262. RY (11) C 10 0.00001 2.54596 263. RY (12) C 10 0.00001 4.53324 264. RY (13) C 10 0.00001 1.76197 265. RY (14) C 10 0.00001 4.92309 266. RY (15) C 10 0.00000 7.15915 267. RY (16) C 10 0.00000 2.74257 268. RY (17) C 10 0.00000 3.66337 269. RY (18) C 10 0.00000 3.78168 270. RY (19) C 10 0.00000 3.88163 271. RY (20) C 10 0.00000 3.29524 272. RY (21) C 10 0.00000 3.23738 273. RY (22) C 10 0.00000 2.24367 274. RY ( 1) C 11 0.00546 1.34220 275. RY ( 2) C 11 0.00144 1.43368 276. RY ( 3) C 11 0.00117 0.48639 277. RY ( 4) C 11 0.00050 2.15542 278. RY ( 5) C 11 0.00043 2.42027 279. RY ( 6) C 11 0.00030 2.14176 280. RY ( 7) C 11 0.00009 2.65616 281. RY ( 8) C 11 0.00004 1.86952 282. RY ( 9) C 11 0.00004 1.73313 283. RY (10) C 11 0.00001 3.42473 284. RY (11) C 11 0.00001 2.73617 285. RY (12) C 11 0.00000 2.80855 286. RY (13) C 11 0.00000 2.34618 287. RY (14) C 11 0.00000 0.77585 288. RY (15) C 11 0.00000 14.87178 289. RY (16) C 11 0.00000 3.58053 290. RY (17) C 11 0.00000 1.10389 291. RY (18) C 11 0.00000 3.37939 292. RY (19) C 11 0.00000 2.39130 293. RY (20) C 11 0.00000 4.75562 294. RY (21) C 11 0.00000 4.37445 295. RY (22) C 11 0.00000 2.84913 296. RY ( 1) C 12 0.00581 1.37433 297. RY ( 2) C 12 0.00165 1.35574 298. RY ( 3) C 12 0.00098 0.44321 299. RY ( 4) C 12 0.00049 2.26308 300. RY ( 5) C 12 0.00046 2.22583 301. RY ( 6) C 12 0.00028 2.99520 302. RY ( 7) C 12 0.00010 2.42052 303. RY ( 8) C 12 0.00004 1.62077 304. RY ( 9) C 12 0.00003 1.87143 305. RY (10) C 12 0.00001 2.80139 306. RY (11) C 12 0.00001 2.54534 307. RY (12) C 12 0.00001 4.53432 308. RY (13) C 12 0.00001 1.76201 309. RY (14) C 12 0.00001 4.92294 310. RY (15) C 12 0.00000 7.15854 311. RY (16) C 12 0.00000 3.66339 312. RY (17) C 12 0.00000 2.74261 313. RY (18) C 12 0.00000 3.29536 314. RY (19) C 12 0.00000 3.88169 315. RY (20) C 12 0.00000 3.78159 316. RY (21) C 12 0.00000 3.23739 317. RY (22) C 12 0.00000 2.24467 318. RY ( 1) C 13 0.00548 1.37680 319. RY ( 2) C 13 0.00165 1.23508 320. RY ( 3) C 13 0.00117 0.65236 321. RY ( 4) C 13 0.00052 2.02964 322. RY ( 5) C 13 0.00045 1.98449 323. RY ( 6) C 13 0.00029 3.21654 324. RY ( 7) C 13 0.00020 1.65093 325. RY ( 8) C 13 0.00013 2.91773 326. RY ( 9) C 13 0.00006 1.85542 327. RY (10) C 13 0.00005 1.58576 328. RY (11) C 13 0.00003 3.56197 329. RY (12) C 13 0.00002 4.25029 330. RY (13) C 13 0.00001 3.55576 331. RY (14) C 13 0.00001 4.11745 332. RY (15) C 13 0.00000 6.21272 333. RY (16) C 13 0.00000 4.15246 334. RY (17) C 13 0.00000 3.47768 335. RY (18) C 13 0.00000 2.85011 336. RY (19) C 13 0.00000 4.05129 337. RY (20) C 13 0.00000 3.29349 338. RY (21) C 13 0.00000 3.08430 339. RY (22) C 13 0.00000 2.95396 340. RY ( 1) H 14 0.00069 0.93264 341. RY ( 2) H 14 0.00023 2.71313 342. RY ( 3) H 14 0.00010 1.90796 343. RY ( 4) H 14 0.00005 2.24730 344. RY ( 5) H 14 0.00002 2.21697 345. RY ( 1) H 15 0.00082 1.08070 346. RY ( 2) H 15 0.00017 2.54046 347. RY ( 3) H 15 0.00008 1.85586 348. RY ( 4) H 15 0.00005 2.26090 349. RY ( 5) H 15 0.00002 2.24788 350. RY ( 1) H 16 0.00077 1.20748 351. RY ( 2) H 16 0.00015 2.41108 352. RY ( 3) H 16 0.00008 1.83433 353. RY ( 4) H 16 0.00004 2.24681 354. RY ( 5) H 16 0.00002 2.15453 355. RY ( 1) H 17 0.00082 1.08070 356. RY ( 2) H 17 0.00017 2.54046 357. RY ( 3) H 17 0.00008 1.85586 358. RY ( 4) H 17 0.00005 2.26090 359. RY ( 5) H 17 0.00002 2.24788 360. RY ( 1) H 18 0.00069 0.93264 361. RY ( 2) H 18 0.00023 2.71313 362. RY ( 3) H 18 0.00010 1.90796 363. RY ( 4) H 18 0.00005 2.24730 364. RY ( 5) H 18 0.00002 2.21697 365. RY ( 1) H 19 0.00069 0.93264 366. RY ( 2) H 19 0.00023 2.71313 367. RY ( 3) H 19 0.00010 1.90796 368. RY ( 4) H 19 0.00005 2.24730 369. RY ( 5) H 19 0.00002 2.21697 370. RY ( 1) H 20 0.00082 1.08070 371. RY ( 2) H 20 0.00017 2.54046 372. RY ( 3) H 20 0.00008 1.85586 373. RY ( 4) H 20 0.00005 2.26090 374. RY ( 5) H 20 0.00002 2.24788 375. RY ( 1) H 21 0.00077 1.20748 376. RY ( 2) H 21 0.00015 2.41108 377. RY ( 3) H 21 0.00008 1.83433 378. RY ( 4) H 21 0.00004 2.24681 379. RY ( 5) H 21 0.00002 2.15453 380. RY ( 1) H 22 0.00082 1.08070 381. RY ( 2) H 22 0.00017 2.54046 382. RY ( 3) H 22 0.00008 1.85586 383. RY ( 4) H 22 0.00005 2.26090 384. RY ( 5) H 22 0.00002 2.24788 ------------------------------- Total Lewis 79.42524 ( 96.8601%) Valence non-Lewis 2.43158 ( 2.9653%) Rydberg non-Lewis 0.14318 ( 0.1746%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 D 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 6178005 words of 99544724 available 206 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 76 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.41 above minimum (rhomin=2.57476) Initial loops searched 206 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Reference 1: rho*=2.57476, f(w)=0.97480 converged after 71 iterations Reference 2: rho*=2.57476, f(w)=0.97480 converged after 72 iterations Reference 3: rho*=2.57476, f(w)=0.97480 converged after 72 iterations Reference 4: rho*=2.57476, f(w)=0.97480 converged after 71 iterations Multi-ref( 4): D(W)=0.03349, F(W)=0.37861 converged after 213 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.25000 2.57476 0.06083 0.97480 0.98379 0.98379 2 0.25000 2.57476 0.06083 0.97480 0.98380 0.98380 3 0.24999 2.57476 0.06083 0.97480 0.98380 0.98380 4 0.25000 2.57476 0.06083 0.97480 0.98379 0.98379 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 1 0 0 0 2 0 0 0 0 9. C 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 1 11. C 0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 1 0 12. C 0 0 0 0 0 0 0 0 0 0 2 0 1 0 1 0 0 13. C 0 0 0 0 0 0 0 2 0 0 0 1 0 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 19. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 ---- --- --- --- --- --- 1. C 0 0 0 0 1 2. C 0 0 0 1 0 3. C 0 0 1 0 0 4. C 0 1 0 0 0 5. C 0 0 0 0 0 6. C 0 0 0 0 0 7. H 0 0 0 0 0 8. C 0 0 0 0 0 9. C 1 0 0 0 0 10. C 0 0 0 0 0 11. C 0 0 0 0 0 12. C 0 0 0 0 0 13. C 0 0 0 0 0 14. H 0 0 0 0 0 15. H 0 0 0 0 0 16. H 0 0 0 0 0 17. H 0 0 0 0 0 18. H 0 0 0 0 0 19. H 0 0 0 0 0 20. H 0 0 0 0 0 21. H 0 0 0 0 0 22. H 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 17.15 2* 17.15 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13 3* 17.14 C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13 4* 17.14 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 5 0.47 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 2 6 0.47 ( C 8- C 13), ( C 11- C 12), C 12- C 13, C 11 7 0.47 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 8 0.47 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 13), ( C 11- C 12), C 12- C 13, C 11 9 0.44 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 5 10 0.44 ( C 8- C 13), ( C 11- C 12), C 12- C 13, C 8 11 0.44 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 12 0.44 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 13), ( C 11- C 12), C 12- C 13, C 8 13 0.26 ( C 4- C 5), C 5- C 8, ( C 8- C 13), C 13 14 0.26 ( C 4- C 5), C 5- C 8, ( C 8- C 13), C 4 15 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 9 16 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 6 17 0.24 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 1 18 0.24 ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12 19 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 20 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10 21 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 3 22 0.24 C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10 23 0.24 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 24 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12 25 0.22 ( C 4- C 5), C 5- C 8, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 9 26 0.22 ( C 4- C 5), C 5- C 8, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 4 27 0.22 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 13), C 13 28 0.22 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- C 13), C 6 29 0.17 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 4 30 0.17 ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 9 31 0.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 32 0.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 13 33 0.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 6 34 0.17 C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 13 35 0.17 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 36 0.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 9 37 0.11 ( C 2- C 3), C 3- C 4, ( C 4- H 19), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 2 38 0.11 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 2 39 0.11 C 8- C 9, ( C 8- C 13), ( C 9- H 18), ( C 11- C 12), C 12- C 13, C 11 40 0.11 C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), ( C 11- C 12), C 12- C 13, C 12- C 13, ( C 13- H 14), C 11 41 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 19), C 5- C 6, C 2 42 0.11 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 43 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 9- C 10, ( C 9- H 18), ( C 10- C 11), C 11 44 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 45 0.11 ( C 2- C 3), C 3- C 4, ( C 4- H 19), C 2 46 0.11 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 47 0.11 C 9- C 10, ( C 9- H 18), ( C 10- C 11), C 11 48 0.11 ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 49 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 19), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 2 50 0.11 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 2 51 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- H 18), ( C 11- C 12), C 12- C 13, C 11 52 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), ( C 11- C 12), C 12- C 13, C 12- C 13, ( C 13- H 14), C 11 53 0.11 C 1- C 2, ( C 1- H 22), ( C 2- C 3), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 3 54 0.11 ( C 1- C 2), C 2- C 3, ( C 3- H 20), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 1 55 0.11 C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, C 10- C 11, ( C 10- H 17), ( C 11- C 12), ( C 11- C 12), C 12- C 13, C 12 56 0.11 C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 12- C 13, ( C 12- H 15), C 10 57 0.11 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 22), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 58 0.11 ( C 1- C 6), C 3- C 4, ( C 3- H 20), ( C 4- C 5), C 5- C 6, C 1 59 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 10- C 11, ( C 10- H 17), ( C 11- C 12), C 12 60 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 10- C 11), C 11- C 12, ( C 12- H 15), C 10 61 0.11 C 1- C 2, ( C 1- H 22), ( C 2- C 3), C 3 62 0.11 ( C 1- C 2), C 2- C 3, ( C 3- H 20), C 1 63 0.11 C 10- C 11, ( C 10- H 17), ( C 11- C 12), C 12 64 0.11 ( C 10- C 11), C 11- C 12, ( C 12- H 15), C 10 65 0.11 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 22), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 3 66 0.11 ( C 1- C 6), C 3- C 4, ( C 3- H 20), ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 1 67 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, C 10- C 11, ( C 10- H 17), ( C 11- C 12), ( C 11- C 12), C 12- C 13, C 12 68 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 12- C 13, ( C 12- H 15), C 10 69 0.10 C 4- C 5, ( C 4- H 19), ( C 5- C 6), C 6 70 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 71 0.10 C 8- C 9, ( C 8- C 13), ( C 9- H 18), C 13 72 0.10 ( C 8- C 9), C 8- C 13, ( C 13- H 14), C 9 73 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 19), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 6 74 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 4 75 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, C 8- C 9, ( C 8- C 13), ( C 8- C 13), ( C 9- C 10), ( C 9- H 18), C 10- C 11, ( C 11- C 12), C 12- C 13, C 13 76 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 9 77 0.10 C 4- C 5, ( C 4- H 19), ( C 5- C 6), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 6 78 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 8- C 9, ( C 8- C 13), ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, C 4 79 0.10 C 8- C 9, C 8- C 9, ( C 8- C 13), ( C 8- C 13), ( C 9- C 10), ( C 9- H 18), C 10- C 11, ( C 11- C 12), C 12- C 13, C 13 80 0.10 ( C 9- C 10), C 10- C 11, ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 9 81 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 19), C 6 82 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 83 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 8- C 9, ( C 8- C 13), ( C 9- H 18), C 13 84 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 8- C 9), C 8- C 13, ( C 13- H 14), C 9 85-436 17.33 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0175 1.4865 0.0000 0.0000 0.0000 1.4950 0.0000 0.0000 0.0000 c --- 1.4649 0.0000 0.0000 0.0000 1.4676 0.0000 0.0000 0.0000 i --- 0.0216 0.0000 0.0000 0.0000 0.0274 0.0000 0.0000 0.0000 2. C t 1.4865 0.0230 1.4865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4649 --- 1.4649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0216 --- 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4865 0.0175 1.4950 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4649 --- 1.4676 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0216 --- 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4950 0.0278 1.4655 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4676 --- 1.4262 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0274 --- 0.0393 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4655 0.0367 1.4655 0.0000 0.9946 0.0000 c 0.0000 0.0000 0.0000 1.4262 --- 1.4262 0.0000 0.9702 0.0000 i 0.0000 0.0000 0.0000 0.0393 --- 0.0393 0.0000 0.0244 0.0000 6. C t 1.4950 0.0000 0.0000 0.0000 1.4655 0.0278 0.9828 0.0000 0.0000 c 1.4676 0.0000 0.0000 0.0000 1.4262 --- 0.7697 0.0000 0.0000 i 0.0274 0.0000 0.0000 0.0000 0.0393 --- 0.2131 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9828 0.0086 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7697 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2131 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.9946 0.0000 0.0000 0.0367 1.4655 c 0.0000 0.0000 0.0000 0.0000 0.9702 0.0000 0.0000 --- 1.4262 i 0.0000 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 --- 0.0393 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4655 0.0278 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4262 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4950 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4676 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4655 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4263 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9828 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7697 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2131 19. H t 0.0000 0.0000 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2131 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 1.4655 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4263 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.4950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9828 c 1.4676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7697 i 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2131 10. C t 0.0175 1.4865 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 c --- 1.4649 0.0000 0.0000 0.0000 0.0000 0.0000 0.7725 0.0000 i --- 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.2110 0.0000 11. C t 1.4865 0.0230 1.4865 0.0000 0.0000 0.0000 0.9838 0.0000 0.0000 c 1.4649 --- 1.4649 0.0000 0.0000 0.0000 0.7731 0.0000 0.0000 i 0.0216 --- 0.0216 0.0000 0.0000 0.0000 0.2107 0.0000 0.0000 12. C t 0.0000 1.4865 0.0175 1.4950 0.0000 0.9834 0.0000 0.0000 0.0000 c 0.0000 1.4649 --- 1.4676 0.0000 0.7725 0.0000 0.0000 0.0000 i 0.0000 0.0216 --- 0.0274 0.0000 0.2110 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.4950 0.0278 0.9828 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4676 --- 0.7697 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0274 --- 0.2131 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9828 0.0086 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7697 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2131 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9834 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7725 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2110 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0083 0.0000 0.0000 c 0.0000 0.7731 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2107 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 c 0.7725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9834 c 0.0000 0.0000 0.0000 0.7725 i 0.0000 0.0000 0.0000 0.2110 2. C t 0.0000 0.0000 0.9838 0.0000 c 0.0000 0.0000 0.7731 0.0000 i 0.0000 0.0000 0.2107 0.0000 3. C t 0.0000 0.9834 0.0000 0.0000 c 0.0000 0.7725 0.0000 0.0000 i 0.0000 0.2110 0.0000 0.0000 4. C t 0.9828 0.0000 0.0000 0.0000 c 0.7697 0.0000 0.0000 0.0000 i 0.2131 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 19. H t 0.0086 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 20. H t 0.0000 0.0084 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 21. H t 0.0000 0.0000 0.0083 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 22. H t 0.0000 0.0000 0.0000 0.0084 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9649 3.7049 0.2600 2. C 3.9568 3.7028 0.2540 3. C 3.9649 3.7049 0.2600 4. C 3.9434 3.6635 0.2798 5. C 3.9257 3.8227 0.1030 6. C 3.9434 3.6635 0.2798 7. H 0.9828 0.7697 0.2131 8. C 3.9257 3.8227 0.1030 9. C 3.9434 3.6635 0.2798 10. C 3.9649 3.7049 0.2600 11. C 3.9568 3.7028 0.2540 12. C 3.9649 3.7049 0.2600 13. C 3.9434 3.6635 0.2798 14. H 0.9828 0.7697 0.2131 15. H 0.9834 0.7725 0.2110 16. H 0.9838 0.7731 0.2107 17. H 0.9834 0.7725 0.2110 18. H 0.9828 0.7697 0.2131 19. H 0.9828 0.7697 0.2131 20. H 0.9834 0.7725 0.2110 21. H 0.9838 0.7731 0.2107 22. H 0.9834 0.7725 0.2110 $NRTSTR STR ! Wgt = 17.15% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt = 17.15% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 D 5 6 S 5 8 S 6 7 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt = 17.14% BOND S 1 2 D 1 6 S 1 22 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 8 S 6 7 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt = 17.14% BOND D 1 2 S 1 6 S 1 22 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 D 5 6 S 5 8 S 6 7 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END $END Maximum scratch memory used by NBO was 6392704 words Maximum scratch memory used by G09NBO was 816226 words Read Unf file /scratch/webmo-13362/125030/Gau-7838.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Biphenyl NAtoms= 22 NBasis= 384 NBsUse= 382 ICharg= 0 Multip= 1 NE= 82 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 22 LenBuf= 4000 N= 22 0 0 0 0 Recovered energy= -463.231304204 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\31-May -2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Biphenyl\\0,1\C\C,1,1.38868186\C,2,1.38868186,1,119.572565 2\C,3,1.387197141,2,120.1943152,1,-0.01967831,0\C,4,1.395600533,3,120. 7551155,2,0.03969073,0\C,1,1.387197141,2,120.1943152,3,-0.01967831,0\H ,6,1.083673244,1,119.8414712,2,178.5775522,0\C,5,1.482772,6,120.735722 2,1,179.9802003,0\C,8,1.395600533,5,120.7357222,6,-139.5076561,0\C,9,1 .387197141,8,120.7551155,5,179.9802003,0\C,10,1.38868186,9,120.1943152 ,8,0.03969073,0\C,11,1.38868186,10,119.5725652,9,-0.01967831,0\C,12,1. 387197141,11,120.1943152,10,-0.01967831,0\H,13,1.083673244,12,119.8414 712,11,178.5775522,0\H,12,1.083029087,11,120.0494419,10,179.5327787,0\ H,11,1.082592,10,120.2137174,9,179.9803217,0\H,10,1.083029087,9,119.75 47366,8,-179.5140882,0\H,9,1.083673244,8,119.3874525,13,-178.5642336,0 \H,4,1.083673244,5,119.3874525,6,-178.5642336,0\H,3,1.083029087,4,119. 7547366,5,-179.5140882,0\H,2,1.082592,1,120.2137174,6,179.9803217,0\H, 1,1.083029087,2,120.0494419,3,179.5327787,0\\Version=EM64L-G09RevD.01\ State=1-A\HF=-463.2313042\RMSD=6.299e-09\Dipole=0.,0.,0.\Quadrupole=3. 3010968,-5.3993559,2.0982592,-1.4802452,-1.0598699,-2.5419159\PG=D02 [ C2(H1C1C1.C1C1H1),X(C8H8)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 26 minutes 3.2 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:29:51 2017.