Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124581/Gau-10899.inp" -scrdir="/scratch/webmo-13362/124581/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10900. 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 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/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=-5/1,2,3; 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; ------------ Benzaldehyde ------------ 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 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39573 B2 1.39136 B3 1.3897 B4 1.39627 B5 1.38565 B6 1.08302 B7 1.47872 B8 1.20982 B9 1.11026 B10 1.08508 B11 1.08319 B12 1.08369 B13 1.08341 A1 120.34564 A2 119.65157 A3 120.24374 A4 120.04517 A5 121.44214 A6 120.79344 A7 124.97212 A8 114.60596 A9 119.45304 A10 120.21544 A11 119.80242 A12 119.89251 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.395730 3 6 0 1.200737 0.000000 2.098668 4 6 0 2.404217 0.000000 1.403760 5 6 0 2.410089 0.000000 0.007502 6 6 0 1.199462 0.000000 -0.693771 7 1 0 1.225866 0.000000 -1.776465 8 6 0 3.701845 0.000000 -0.712200 9 8 0 3.825108 0.000000 -1.915723 10 1 0 4.596984 0.000000 -0.055384 11 1 0 3.346806 0.000000 1.941273 12 1 0 1.196716 0.000000 3.181853 13 1 0 -0.940364 0.000000 1.934335 14 1 0 -0.939272 0.000000 -0.539942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.417887 1.391363 0.000000 4 C 2.784026 2.404230 1.389698 0.000000 5 C 2.410100 2.781314 2.415679 1.396271 0.000000 6 C 1.385651 2.409300 2.792439 2.418899 1.399071 7 H 2.158373 3.400819 3.875214 3.391511 2.141243 8 C 3.769733 4.259933 3.762515 2.482162 1.478717 9 O 4.278019 5.059365 4.796109 3.610804 2.387693 10 H 4.597317 4.820580 4.021745 2.633881 2.187799 11 H 3.869063 3.390977 2.151833 1.085078 2.148699 12 H 3.399458 2.149968 1.083192 2.149342 3.398349 13 H 2.150799 1.083688 2.147398 3.386404 3.865000 14 H 1.083407 2.151525 3.397337 3.867415 3.393805 6 7 8 9 10 6 C 0.000000 7 H 1.083016 0.000000 8 C 2.502451 2.695020 0.000000 9 O 2.896063 2.602970 1.209819 0.000000 10 H 3.456977 3.785044 1.110261 2.014113 0.000000 11 H 3.399197 4.280182 2.677120 3.886540 2.355755 12 H 3.875625 4.958404 4.630261 5.735305 4.694840 13 H 3.389071 4.296811 5.343618 6.126392 5.883979 14 H 2.144260 2.493353 4.644313 4.959042 5.557421 11 12 13 14 11 H 0.000000 12 H 2.482322 0.000000 13 H 4.287176 2.474554 0.000000 14 H 4.952463 4.291178 2.474277 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756462 -1.717531 0.000000 2 6 0 -0.570093 -2.151484 0.000000 3 6 0 -1.611518 -1.228812 0.000000 4 6 0 -1.325231 0.131078 0.000000 5 6 0 0.000000 0.570776 0.000000 6 6 0 1.042918 -0.361813 0.000000 7 1 0 2.063742 -0.000093 0.000000 8 6 0 0.282406 2.022276 0.000000 9 8 0 1.387956 2.513623 0.000000 10 1 0 -0.620168 2.668836 0.000000 11 1 0 -2.129168 0.859830 0.000000 12 1 0 -2.639768 -1.569411 0.000000 13 1 0 -0.789630 -3.212702 0.000000 14 1 0 1.561677 -2.442375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2718849 1.5653959 1.2069984 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5006257943 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 4.61D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.678067073 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12587 -10.26500 -10.20019 -10.19884 -10.19718 Alpha occ. eigenvalues -- -10.19512 -10.19454 -10.19377 -1.05552 -0.88264 Alpha occ. eigenvalues -- -0.78460 -0.77156 -0.66460 -0.63083 -0.58608 Alpha occ. eigenvalues -- -0.53640 -0.49668 -0.47523 -0.45375 -0.44550 Alpha occ. eigenvalues -- -0.43986 -0.41969 -0.38104 -0.37839 -0.36655 Alpha occ. eigenvalues -- -0.28021 -0.27718 -0.26892 Alpha virt. eigenvalues -- -0.07918 -0.03403 -0.00351 0.01185 0.01376 Alpha virt. eigenvalues -- 0.02276 0.03653 0.04138 0.04831 0.05480 Alpha virt. eigenvalues -- 0.07146 0.07446 0.07579 0.08260 0.10329 Alpha virt. eigenvalues -- 0.11893 0.12669 0.13051 0.13092 0.13555 Alpha virt. eigenvalues -- 0.13789 0.14988 0.15289 0.16030 0.17721 Alpha virt. eigenvalues -- 0.18015 0.18844 0.18913 0.19569 0.20274 Alpha virt. eigenvalues -- 0.20866 0.22053 0.22345 0.22697 0.23062 Alpha virt. eigenvalues -- 0.25024 0.25951 0.26479 0.27110 0.28046 Alpha virt. eigenvalues -- 0.29406 0.30259 0.30668 0.32218 0.33061 Alpha virt. eigenvalues -- 0.34711 0.39201 0.41859 0.44241 0.44980 Alpha virt. eigenvalues -- 0.48147 0.48345 0.50277 0.50609 0.51122 Alpha virt. eigenvalues -- 0.51562 0.51764 0.52101 0.52590 0.55613 Alpha virt. eigenvalues -- 0.57588 0.58479 0.60369 0.60961 0.62600 Alpha virt. eigenvalues -- 0.62657 0.63085 0.64189 0.66376 0.66967 Alpha virt. eigenvalues -- 0.68254 0.69148 0.71376 0.71941 0.74637 Alpha virt. eigenvalues -- 0.75812 0.76451 0.76602 0.78530 0.79202 Alpha virt. eigenvalues -- 0.79900 0.80894 0.82079 0.82498 0.82733 Alpha virt. eigenvalues -- 0.86978 0.89972 0.90843 0.94403 0.99889 Alpha virt. eigenvalues -- 1.02174 1.02358 1.05070 1.07502 1.11497 Alpha virt. eigenvalues -- 1.12536 1.14075 1.16544 1.17161 1.20796 Alpha virt. eigenvalues -- 1.22191 1.24112 1.25335 1.26025 1.29975 Alpha virt. eigenvalues -- 1.30626 1.31466 1.31542 1.32595 1.36541 Alpha virt. eigenvalues -- 1.43636 1.44824 1.47456 1.48978 1.52827 Alpha virt. eigenvalues -- 1.52965 1.54943 1.58725 1.60328 1.62127 Alpha virt. eigenvalues -- 1.65096 1.66488 1.71553 1.74602 1.76440 Alpha virt. eigenvalues -- 1.78378 1.85561 1.90386 1.92962 1.95892 Alpha virt. eigenvalues -- 2.05761 2.06224 2.12367 2.16033 2.21589 Alpha virt. eigenvalues -- 2.31266 2.31657 2.35103 2.47829 2.52530 Alpha virt. eigenvalues -- 2.58399 2.61992 2.64076 2.65560 2.68377 Alpha virt. eigenvalues -- 2.71626 2.71689 2.72552 2.74160 2.75403 Alpha virt. eigenvalues -- 2.81953 2.82352 2.82998 2.86311 2.87121 Alpha virt. eigenvalues -- 2.89479 2.96202 3.06458 3.06555 3.09268 Alpha virt. eigenvalues -- 3.10335 3.11244 3.13150 3.14915 3.24703 Alpha virt. eigenvalues -- 3.26033 3.26921 3.27445 3.28677 3.30711 Alpha virt. eigenvalues -- 3.31199 3.35221 3.37415 3.40673 3.42272 Alpha virt. eigenvalues -- 3.44648 3.45234 3.46704 3.53111 3.54837 Alpha virt. eigenvalues -- 3.55896 3.56695 3.57366 3.60306 3.60498 Alpha virt. eigenvalues -- 3.61077 3.67140 3.70926 3.72938 3.74927 Alpha virt. eigenvalues -- 3.75339 3.82379 3.85275 3.89019 3.89531 Alpha virt. eigenvalues -- 3.91731 3.93485 3.95677 4.01909 4.05837 Alpha virt. eigenvalues -- 4.10225 4.18295 4.51795 4.56075 4.64910 Alpha virt. eigenvalues -- 4.80361 4.89510 5.03522 5.23050 5.28648 Alpha virt. eigenvalues -- 6.04062 6.78831 6.85463 7.00952 7.21338 Alpha virt. eigenvalues -- 7.24562 23.66186 23.94090 23.99102 24.03898 Alpha virt. eigenvalues -- 24.09926 24.12567 24.16201 49.98840 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12587 -10.26500 -10.20019 -10.19884 -10.19718 1 1 C 1S 0.00000 -0.00002 -0.00121 0.03180 0.00482 2 2S -0.00001 0.00001 -0.00081 0.02624 0.00404 3 2PX 0.00004 -0.00011 -0.00005 -0.00069 -0.00005 4 2PY 0.00002 0.00010 0.00011 -0.00032 0.00028 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00009 0.00000 -0.00215 0.00185 -0.00052 7 3PX -0.00019 0.00061 0.00064 0.00238 0.00038 8 3PY -0.00010 -0.00055 -0.00133 0.00130 -0.00196 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00183 0.00359 -0.00539 0.00507 0.00098 11 4PX 0.00035 -0.00061 0.00037 -0.00073 -0.00057 12 4PY 0.00016 0.00041 -0.00094 0.00578 -0.00325 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.01679 0.02762 0.03415 -0.00729 0.00936 15 5PX 0.00365 -0.00099 -0.00496 -0.00096 0.00356 16 5PY -0.00139 0.00434 0.00215 -0.00114 0.00430 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00006 0.00004 -0.00003 0.00014 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00003 0.00009 0.00001 -0.00011 0.00010 22 6D-2 -0.00001 0.00001 -0.00009 0.00000 -0.00007 23 7D 0 -0.00002 -0.00027 0.00030 0.00092 -0.00085 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00007 0.00005 0.00011 -0.00344 0.00211 27 7D-2 -0.00010 0.00224 -0.00101 -0.00312 0.00161 28 2 C 1S 0.00000 0.00000 0.00401 0.56024 0.00582 29 2S -0.00001 0.00000 0.00337 0.46101 0.00494 30 2PX -0.00003 -0.00001 -0.00014 -0.00004 0.00007 31 2PY 0.00000 -0.00004 0.00022 -0.00015 0.00007 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00014 0.00001 -0.00069 0.02230 -0.00146 34 3PX 0.00015 0.00002 0.00086 0.00025 -0.00045 35 3PY -0.00001 0.00021 -0.00164 0.00131 -0.00090 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00186 -0.00618 -0.00085 -0.00756 -0.00500 38 4PX 0.00002 -0.00051 0.00226 -0.00129 -0.00079 39 4PY -0.00148 -0.00277 -0.00251 -0.00586 0.00025 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00791 -0.01774 -0.01661 0.00514 0.01240 42 5PX 0.00272 -0.00195 -0.00697 0.00208 0.00082 43 5PY 0.00123 -0.00405 -0.00305 0.00331 0.00101 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00001 -0.00005 0.00013 -0.00106 -0.00001 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00001 0.00000 -0.00008 0.00001 -0.00005 49 6D-2 -0.00003 -0.00001 0.00004 -0.00001 0.00002 50 7D 0 0.00010 0.00045 -0.00080 0.00011 0.00043 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00020 -0.00142 0.00150 0.00050 -0.00132 54 7D-2 0.00008 0.00064 0.00162 -0.00021 -0.00003 55 3 C 1S 0.00000 -0.00002 0.03258 0.04313 -0.00882 56 2S 0.00000 0.00001 0.02688 0.03557 -0.00717 57 2PX 0.00000 0.00013 0.00010 0.00051 0.00018 58 2PY -0.00005 0.00003 0.00070 -0.00059 0.00009 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00009 -0.00006 0.00191 0.00228 -0.00143 61 3PX 0.00001 -0.00069 -0.00028 -0.00169 -0.00138 62 3PY 0.00028 -0.00018 -0.00239 0.00223 -0.00110 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00675 0.00532 0.00350 0.00439 -0.00029 65 4PX 0.00190 0.00145 0.00487 0.00264 -0.00225 66 4PY 0.00246 0.00103 -0.00227 0.00496 -0.00227 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00644 0.04833 0.00232 -0.00833 0.01826 69 5PX 0.00100 0.00520 -0.00051 0.00126 -0.00123 70 5PY -0.00359 0.00905 0.00464 -0.00426 0.00626 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00002 0.00006 -0.00003 -0.00005 0.00017 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00004 0.00006 0.00006 -0.00008 0.00012 76 6D-2 -0.00003 -0.00007 -0.00013 0.00009 0.00002 77 7D 0 -0.00019 -0.00027 0.00088 0.00095 -0.00099 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00055 -0.00170 0.00426 -0.00011 -0.00066 81 7D-2 -0.00009 -0.00140 -0.00119 0.00464 -0.00236 82 4 C 1S 0.00000 -0.00004 0.55947 -0.00592 -0.05201 83 2S -0.00002 0.00002 0.46024 -0.00479 -0.04275 84 2PX 0.00003 0.00004 -0.00017 0.00002 0.00068 85 2PY 0.00008 0.00013 0.00011 -0.00026 0.00031 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00046 -0.00132 0.02379 -0.00107 -0.00155 88 3PX 0.00006 -0.00081 0.00209 -0.00034 -0.00241 89 3PY -0.00020 -0.00054 -0.00057 0.00183 -0.00105 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.01232 0.00071 -0.01314 -0.00339 0.00431 92 4PX -0.00309 0.00167 -0.00766 -0.00059 0.00049 93 4PY 0.00298 -0.00068 0.00345 0.00474 -0.00438 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.02271 -0.08564 -0.01149 -0.01550 -0.05358 96 5PX -0.00763 -0.00768 0.00157 -0.00761 -0.00414 97 5PY -0.00620 0.00987 0.00499 -0.00136 0.00954 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00001 0.00011 -0.00109 0.00016 0.00016 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00003 -0.00002 0.00009 0.00005 -0.00006 103 6D-2 0.00001 0.00004 0.00008 -0.00011 0.00001 104 7D 0 0.00010 -0.00107 0.00021 -0.00082 0.00036 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00042 0.00060 -0.00001 0.00231 -0.00341 108 7D-2 -0.00078 -0.00483 0.00042 0.00083 -0.00479 109 5 C 1S 0.00000 0.00137 0.05239 -0.00612 0.55751 110 2S 0.00002 0.00098 0.04313 -0.00486 0.45869 111 2PX 0.00001 0.00012 -0.00083 -0.00002 0.00015 112 2PY 0.00007 0.00057 -0.00022 -0.00013 0.00023 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00020 0.00303 0.00381 -0.00202 0.02379 115 3PX -0.00007 -0.00032 0.00295 0.00027 -0.00082 116 3PY -0.00033 -0.00141 0.00075 0.00124 -0.00152 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.00525 -0.01043 -0.00320 -0.00452 -0.01088 119 4PX -0.01180 -0.00195 -0.00648 -0.00082 0.00068 120 4PY -0.00405 0.00516 -0.00986 -0.00369 0.00156 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S 0.00167 0.05299 0.02529 0.02022 0.07405 123 5PX -0.02177 -0.02317 0.00236 -0.00463 -0.00141 124 5PY 0.00744 0.00316 -0.02435 -0.01855 -0.01631 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00003 -0.00023 -0.00019 0.00006 -0.00113 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00003 -0.00037 0.00013 -0.00008 0.00001 130 6D-2 0.00008 0.00011 0.00007 0.00004 0.00003 131 7D 0 0.00027 0.00228 0.00214 0.00027 0.00151 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00015 0.00729 -0.00607 -0.00014 0.00316 135 7D-2 -0.00154 -0.00235 -0.00434 -0.00009 -0.00115 136 6 C 1S 0.00000 -0.00002 0.00194 0.00100 0.05621 137 2S 0.00002 0.00002 0.00167 0.00090 0.04629 138 2PX -0.00001 0.00007 -0.00030 -0.00013 -0.00047 139 2PY -0.00003 0.00014 0.00003 -0.00022 0.00054 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00039 -0.00106 -0.00112 -0.00084 0.00284 142 3PX 0.00026 0.00004 0.00215 0.00112 0.00149 143 3PY -0.00002 -0.00072 -0.00033 0.00145 -0.00195 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S 0.00528 0.00630 0.00479 -0.00401 0.00152 146 4PX -0.00102 -0.00430 0.00397 0.00280 -0.00074 147 4PY 0.00382 0.00049 0.00024 0.00416 -0.00442 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S 0.04382 -0.00562 -0.05253 -0.01797 -0.05210 150 5PX -0.00676 0.00037 0.01046 0.00577 0.00715 151 5PY 0.00562 0.00776 0.00111 -0.00154 0.00271 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 0.00000 0.00012 0.00014 0.00014 -0.00008 154 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 155 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 156 6D+2 -0.00002 -0.00003 0.00010 0.00011 -0.00007 157 6D-2 0.00009 -0.00004 0.00013 0.00005 0.00003 158 7D 0 -0.00004 -0.00119 -0.00115 -0.00078 0.00057 159 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 160 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 161 7D+2 -0.00028 0.00408 -0.00374 0.00077 0.00125 162 7D-2 -0.00031 0.00273 0.00140 -0.00224 0.00556 163 7 H 1S 0.00008 -0.00025 0.00008 0.00006 -0.00033 164 2S -0.00032 -0.00380 -0.00166 -0.00158 -0.00294 165 3S -0.00058 0.00315 -0.00107 -0.00041 0.00294 166 4PX 0.00005 0.00064 0.00056 0.00017 0.00095 167 4PY -0.00010 0.00026 -0.00051 0.00055 -0.00028 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 8 C 1S 0.00001 0.56300 -0.00010 0.00002 -0.00136 170 2S -0.00002 0.46298 -0.00004 0.00002 -0.00124 171 2PX 0.00025 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3PY 0.53057 117 3PZ 0.44096 118 4S 0.29913 119 4PX 0.16350 120 4PY 0.10333 121 4PZ 0.31174 122 5S -0.52449 123 5PX 0.05645 124 5PY -0.15898 125 5PZ -0.02693 126 6D 0 0.00174 127 6D+1 0.00182 128 6D-1 0.00094 129 6D+2 0.00621 130 6D-2 0.00602 131 7D 0 0.00574 132 7D+1 0.02812 133 7D-1 0.01567 134 7D+2 0.03578 135 7D-2 0.01894 136 6 C 1S 1.10330 137 2S 0.88498 138 2PX 0.24139 139 2PY 0.24520 140 2PZ 0.16487 141 3S 0.78437 142 3PX 0.52228 143 3PY 0.53573 144 3PZ 0.40541 145 4S 0.39225 146 4PX 0.24956 147 4PY 0.14192 148 4PZ 0.32936 149 5S -0.02512 150 5PX 0.05272 151 5PY 0.00030 152 5PZ 0.02998 153 6D 0 0.00167 154 6D+1 0.00081 155 6D-1 0.00176 156 6D+2 0.00518 157 6D-2 0.00573 158 7D 0 0.00395 159 7D+1 0.00793 160 7D-1 0.02406 161 7D+2 0.02371 162 7D-2 0.02261 163 7 H 1S 0.27819 164 2S 0.50882 165 3S 0.06196 166 4PX 0.01668 167 4PY 0.00574 168 4PZ 0.00567 169 8 C 1S 1.10365 170 2S 0.88463 171 2PX 0.24787 172 2PY 0.23556 173 2PZ 0.14277 174 3S 0.79786 175 3PX 0.47949 176 3PY 0.52153 177 3PZ 0.34352 178 4S 0.29106 179 4PX 0.06435 180 4PY 0.15193 181 4PZ 0.23842 182 5S 0.20858 183 5PX 0.01054 184 5PY 0.01780 185 5PZ 0.02843 186 6D 0 0.00263 187 6D+1 0.00428 188 6D-1 0.00193 189 6D+2 0.01246 190 6D-2 0.01240 191 7D 0 0.00206 192 7D+1 0.01922 193 7D-1 0.02289 194 7D+2 0.04889 195 7D-2 0.06662 196 9 O 1S 1.08396 197 2S 0.90902 198 2PX 0.32585 199 2PY 0.37840 200 2PZ 0.26341 201 3S 1.01941 202 3PX 0.67595 203 3PY 0.76300 204 3PZ 0.56286 205 4S 0.90478 206 4PX 0.37011 207 4PY 0.55999 208 4PZ 0.47040 209 5S 0.04681 210 5PX 0.00176 211 5PY 0.02248 212 5PZ 0.01261 213 6D 0 0.00050 214 6D+1 0.00062 215 6D-1 0.00013 216 6D+2 0.00102 217 6D-2 0.00114 218 7D 0 0.00179 219 7D+1 0.01108 220 7D-1 0.00235 221 7D+2 0.00648 222 7D-2 0.00703 223 10 H 1S 0.27819 224 2S 0.51571 225 3S 0.10170 226 4PX 0.01212 227 4PY 0.00861 228 4PZ 0.00321 229 11 H 1S 0.27967 230 2S 0.52145 231 3S 0.07745 232 4PX 0.01161 233 4PY 0.01018 234 4PZ 0.00600 235 12 H 1S 0.28055 236 2S 0.52469 237 3S 0.07590 238 4PX 0.01659 239 4PY 0.00483 240 4PZ 0.00622 241 13 H 1S 0.28059 242 2S 0.52313 243 3S 0.07603 244 4PX 0.00404 245 4PY 0.01744 246 4PZ 0.00591 247 14 H 1S 0.28053 248 2S 0.52373 249 3S 0.07520 250 4PX 0.01154 251 4PY 0.00989 252 4PZ 0.00613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.836401 0.111723 0.478963 -0.259023 0.161337 -0.591824 2 C 0.111723 5.112064 0.262835 0.130348 -0.326393 0.381284 3 C 0.478963 0.262835 5.737915 -0.011099 -0.038334 -0.665723 4 C -0.259023 0.130348 -0.011099 6.103950 -0.167191 -0.097706 5 C 0.161337 -0.326393 -0.038334 -0.167191 5.784472 0.389574 6 C -0.591824 0.381284 -0.665723 -0.097706 0.389574 6.628573 7 H -0.077420 0.024667 -0.006327 0.029900 -0.042137 0.424046 8 C -0.003678 0.039008 -0.083679 0.259572 -0.273216 0.037276 9 O 0.057973 -0.015487 0.028242 0.020521 0.044596 -0.201436 10 H 0.003234 -0.002006 0.066791 0.106837 -0.215560 -0.073916 11 H -0.000891 0.023427 -0.006613 0.403928 -0.088978 -0.000254 12 H 0.025174 -0.064912 0.430706 -0.057211 0.015926 -0.012378 13 H -0.072891 0.434107 -0.069722 0.028998 -0.002579 0.018467 14 H 0.444663 -0.079958 0.025567 -0.007089 0.033690 -0.080076 7 8 9 10 11 12 1 C -0.077420 -0.003678 0.057973 0.003234 -0.000891 0.025174 2 C 0.024667 0.039008 -0.015487 -0.002006 0.023427 -0.064912 3 C -0.006327 -0.083679 0.028242 0.066791 -0.006613 0.430706 4 C 0.029900 0.259572 0.020521 0.106837 0.403928 -0.057211 5 C -0.042137 -0.273216 0.044596 -0.215560 -0.088978 0.015926 6 C 0.424046 0.037276 -0.201436 -0.073916 -0.000254 -0.012378 7 H 0.534773 -0.011668 0.006749 0.000315 -0.000334 0.000090 8 C -0.011668 5.164208 0.393222 0.438675 -0.002064 0.001539 9 O 0.006749 0.393222 8.133373 -0.065292 0.000353 -0.000004 10 H 0.000315 0.438675 -0.065292 0.651114 0.009277 0.000034 11 H -0.000334 -0.002064 0.000353 0.009277 0.574453 -0.005642 12 H 0.000090 0.001539 -0.000004 0.000034 -0.005642 0.581412 13 H -0.000337 0.000798 0.000002 -0.000003 -0.000384 -0.005590 14 H -0.005269 0.001371 0.000110 0.000034 0.000097 -0.000373 13 14 1 C -0.072891 0.444663 2 C 0.434107 -0.079958 3 C -0.069722 0.025567 4 C 0.028998 -0.007089 5 C -0.002579 0.033690 6 C 0.018467 -0.080076 7 H -0.000337 -0.005269 8 C 0.000798 0.001371 9 O 0.000002 0.000110 10 H -0.000003 0.000034 11 H -0.000384 0.000097 12 H -0.005590 -0.000373 13 H 0.581776 -0.005497 14 H -0.005497 0.579747 Mulliken charges: 1 1 C -0.113743 2 C -0.030709 3 C -0.149522 4 C -0.484735 5 C 0.724793 6 C -0.155907 7 H 0.122953 8 C 0.038635 9 O -0.402922 10 H 0.080466 11 H 0.093626 12 H 0.091228 13 H 0.092856 14 H 0.092982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020761 2 C 0.062147 3 C -0.058295 4 C -0.391110 5 C 0.724793 6 C -0.032954 8 C 0.119101 9 O -0.402922 Electronic spatial extent (au): = 935.1143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3532 Y= -2.6471 Z= 0.0000 Tot= 3.5418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0747 YY= -47.9280 ZZ= -49.4632 XY= -6.5214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4140 YY= -0.4393 ZZ= -1.9746 XY= -6.5214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2141 YYY= -23.8261 ZZZ= 0.0000 XYY= -17.8163 XXY= -10.6489 XXZ= 0.0000 XZZ= 3.2968 YZZ= 7.1068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.0357 YYYY= -813.7084 ZZZZ= -56.4769 XXXY= -98.7497 XXXZ= 0.0000 YYYX= -132.8187 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -212.2179 XXZZ= -81.5650 YYZZ= -149.6442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -29.2100 N-N= 3.215006257943D+02 E-N=-1.447879779554D+03 KE= 3.442725579341D+02 Symmetry A' KE= 3.341211267039D+02 Symmetry A" KE= 1.015143123023D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.125871 29.127939 2 O -10.265004 15.955179 3 O -10.200191 15.951108 4 O -10.198843 15.952332 5 O -10.197175 15.951544 6 O -10.195119 15.953029 7 O -10.194537 15.950411 8 O -10.193775 15.954701 9 O -1.055518 2.713407 10 O -0.882641 1.513280 11 O -0.784597 1.645726 12 O -0.771555 1.623837 13 O -0.664602 1.624201 14 O -0.630835 1.472684 15 O -0.586079 1.491545 16 O -0.536399 1.165799 17 O -0.496685 1.451742 18 O -0.475226 1.620326 19 O -0.453752 1.391128 20 O -0.445501 1.314329 21 O -0.439861 2.041108 22 O -0.419693 1.333158 23 O -0.381041 1.537332 24 O -0.378389 1.328430 25 O -0.366549 1.445084 26 O -0.280214 1.173689 27 O -0.277182 1.240438 28 O -0.268922 2.212792 29 V -0.079177 1.559781 30 V -0.034033 1.248663 31 V -0.003514 0.306435 32 V 0.011846 0.295295 33 V 0.013756 1.306332 34 V 0.022764 0.269930 35 V 0.036527 0.304785 36 V 0.041378 0.299926 37 V 0.048309 0.435980 38 V 0.054801 0.281429 39 V 0.071464 0.311419 40 V 0.074458 0.351749 41 V 0.075786 0.276014 42 V 0.082600 0.273621 43 V 0.103292 0.271258 44 V 0.118932 0.389919 45 V 0.126687 0.327141 46 V 0.130513 0.674836 47 V 0.130923 0.375586 48 V 0.135552 0.358057 49 V 0.137891 0.743465 50 V 0.149884 0.722228 51 V 0.152885 0.414735 52 V 0.160296 0.591308 53 V 0.177214 0.622244 54 V 0.180146 0.501600 55 V 0.188441 0.696258 56 V 0.189134 0.909932 57 V 0.195686 0.730916 58 V 0.202736 0.629081 59 V 0.208662 0.548903 60 V 0.220534 0.696568 61 V 0.223455 0.879513 62 V 0.226967 0.561208 63 V 0.230616 0.565256 64 V 0.250238 0.610618 65 V 0.259512 0.650005 66 V 0.264791 0.768412 67 V 0.271097 0.664156 68 V 0.280458 1.341063 69 V 0.294065 1.076889 70 V 0.302593 1.226844 71 V 0.306683 1.222415 72 V 0.322182 0.945470 73 V 0.330612 1.001108 74 V 0.347108 1.467763 75 V 0.392006 1.250808 76 V 0.418594 1.236054 77 V 0.442413 1.385190 78 V 0.449801 1.047723 79 V 0.481469 1.639005 80 V 0.483450 1.753227 81 V 0.502773 1.475083 82 V 0.506090 1.559265 83 V 0.511222 1.286167 84 V 0.515619 1.619026 85 V 0.517641 1.372509 86 V 0.521008 1.637641 87 V 0.525901 1.332251 88 V 0.556134 1.324282 89 V 0.575878 1.439490 90 V 0.584788 1.456232 91 V 0.603695 1.544039 92 V 0.609610 1.415986 93 V 0.625999 1.387350 94 V 0.626568 1.909269 95 V 0.630848 1.740914 96 V 0.641891 2.081003 97 V 0.663756 1.547529 98 V 0.669667 1.582604 99 V 0.682541 1.804192 100 V 0.691478 1.868479 101 V 0.713761 2.149890 102 V 0.719411 1.367009 103 V 0.746375 1.405598 104 V 0.758122 2.135853 105 V 0.764511 2.343136 106 V 0.766021 1.460679 107 V 0.785297 1.999514 108 V 0.792024 2.135970 109 V 0.799004 1.628186 110 V 0.808939 1.767452 111 V 0.820786 1.588940 112 V 0.824982 1.551121 113 V 0.827328 1.808982 114 V 0.869776 2.303934 115 V 0.899715 1.657626 116 V 0.908434 1.741429 117 V 0.944031 1.511963 118 V 0.998886 1.913906 119 V 1.021741 1.705141 120 V 1.023578 1.646361 121 V 1.050702 1.725275 122 V 1.075022 1.969119 123 V 1.114968 1.860197 124 V 1.125364 2.367107 125 V 1.140749 2.105424 126 V 1.165443 2.354847 127 V 1.171606 1.804729 128 V 1.207958 2.233793 129 V 1.221906 1.919337 130 V 1.241125 1.962482 131 V 1.253345 2.683650 132 V 1.260252 2.628764 133 V 1.299752 2.708106 134 V 1.306259 2.024862 135 V 1.314655 2.365072 136 V 1.315418 2.416503 137 V 1.325950 2.341975 138 V 1.365414 2.439632 139 V 1.436363 2.701157 140 V 1.448244 3.004191 141 V 1.474563 2.444233 142 V 1.489781 2.535234 143 V 1.528273 2.245732 144 V 1.529651 2.837867 145 V 1.549426 2.567118 146 V 1.587245 2.725106 147 V 1.603279 2.209538 148 V 1.621275 3.148020 149 V 1.650959 2.866341 150 V 1.664877 2.423601 151 V 1.715525 2.965515 152 V 1.746023 3.413429 153 V 1.764401 2.608986 154 V 1.783784 3.082495 155 V 1.855608 2.725333 156 V 1.903863 3.107003 157 V 1.929623 2.666961 158 V 1.958922 2.781991 159 V 2.057613 3.025093 160 V 2.062238 2.956973 161 V 2.123668 3.764302 162 V 2.160334 3.006076 163 V 2.215887 4.175571 164 V 2.312664 4.356897 165 V 2.316571 3.797425 166 V 2.351027 3.893356 167 V 2.478289 3.720642 168 V 2.525297 3.755202 169 V 2.583987 3.874833 170 V 2.619917 6.271989 171 V 2.640764 3.943758 172 V 2.655596 3.616009 173 V 2.683769 4.393490 174 V 2.716258 4.213517 175 V 2.716888 6.141931 176 V 2.725518 4.156824 177 V 2.741600 4.090701 178 V 2.754034 4.078351 179 V 2.819526 6.263691 180 V 2.823521 6.279881 181 V 2.829978 4.647003 182 V 2.863106 4.520502 183 V 2.871206 6.210741 184 V 2.894790 6.249634 185 V 2.962019 5.185543 186 V 3.064576 4.832029 187 V 3.065546 5.493161 188 V 3.092676 5.587981 189 V 3.103350 6.016586 190 V 3.112442 5.626952 191 V 3.131503 5.077620 192 V 3.149145 5.209268 193 V 3.247031 5.198354 194 V 3.260330 4.986774 195 V 3.269205 5.171929 196 V 3.274449 4.943075 197 V 3.286775 4.963212 198 V 3.307114 5.696910 199 V 3.311985 4.971801 200 V 3.352211 5.091510 201 V 3.374154 6.014766 202 V 3.406725 6.506497 203 V 3.422724 6.368018 204 V 3.446484 5.553413 205 V 3.452340 5.211613 206 V 3.467037 6.354904 207 V 3.531109 6.105727 208 V 3.548374 6.548530 209 V 3.558959 5.311561 210 V 3.566951 6.168568 211 V 3.573660 5.307702 212 V 3.603060 5.353234 213 V 3.604982 5.367919 214 V 3.610774 6.207174 215 V 3.671398 5.350661 216 V 3.709259 6.347022 217 V 3.729383 6.230456 218 V 3.749269 5.531935 219 V 3.753386 6.038369 220 V 3.823789 6.051803 221 V 3.852753 6.184282 222 V 3.890188 6.044415 223 V 3.895309 6.450594 224 V 3.917315 6.120006 225 V 3.934853 6.446565 226 V 3.956767 6.002568 227 V 4.019090 6.341030 228 V 4.058365 6.032260 229 V 4.102254 6.351255 230 V 4.182950 6.419670 231 V 4.517953 6.821182 232 V 4.560752 7.047053 233 V 4.649096 7.201755 234 V 4.803605 7.664980 235 V 4.895102 8.191269 236 V 5.035216 11.784384 237 V 5.230502 11.406104 238 V 5.286484 8.590168 239 V 6.040623 12.265412 240 V 6.788310 10.193158 241 V 6.854629 10.262415 242 V 7.009524 10.429838 243 V 7.213379 10.650542 244 V 7.245621 10.643980 245 V 23.661862 60.281187 246 V 23.940898 60.329032 247 V 23.991016 60.357931 248 V 24.038984 60.388129 249 V 24.099264 60.451079 250 V 24.125672 60.417046 251 V 24.162011 60.497304 252 V 49.988401 123.689560 Total kinetic energy from orbitals= 3.442725579341D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124581/Gau-10900.EIn" output file "/scratch/webmo-13362/124581/Gau-10900.EOu" message file "/scratch/webmo-13362/124581/Gau-10900.EMs" fchk file "/scratch/webmo-13362/124581/Gau-10900.EFC" mat. el file "/scratch/webmo-13362/124581/Gau-10900.EUF" Writing Wrt12E file "/scratch/webmo-13362/124581/Gau-10900.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 31878 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: Benzaldehyde NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19384 2 C 1 s Val( 2s) 0.95556 -0.10715 3 C 1 s Ryd( 3s) 0.00092 1.13607 4 C 1 s Ryd( 4s) 0.00002 3.79085 5 C 1 s Ryd( 5s) 0.00001 17.57989 6 C 1 px Val( 2p) 1.12348 -0.05015 7 C 1 px Ryd( 3p) 0.00509 1.00494 8 C 1 px Ryd( 4p) 0.00013 0.46632 9 C 1 px Ryd( 5p) 0.00008 3.52861 10 C 1 py Val( 2p) 1.11360 -0.04452 11 C 1 py Ryd( 3p) 0.00480 0.92739 12 C 1 py Ryd( 4p) 0.00026 0.80165 13 C 1 py Ryd( 5p) 0.00011 3.50520 14 C 1 pz Val( 2p) 0.99221 -0.12605 15 C 1 pz Ryd( 3p) 0.00101 0.54180 16 C 1 pz Ryd( 4p) 0.00031 0.29626 17 C 1 pz Ryd( 5p) 0.00001 2.70009 18 C 1 dxy Ryd( 3d) 0.00088 2.22622 19 C 1 dxy Ryd( 4d) 0.00074 3.81028 20 C 1 dxz Ryd( 3d) 0.00033 1.29691 21 C 1 dxz Ryd( 4d) 0.00004 3.11955 22 C 1 dyz Ryd( 3d) 0.00036 1.30115 23 C 1 dyz Ryd( 4d) 0.00005 3.13689 24 C 1 dx2y2 Ryd( 3d) 0.00105 2.15417 25 C 1 dx2y2 Ryd( 4d) 0.00032 3.77826 26 C 1 dz2 Ryd( 3d) 0.00138 1.82418 27 C 1 dz2 Ryd( 4d) 0.00003 3.45097 28 C 2 s Cor( 1s) 1.99999 -10.19871 29 C 2 s Val( 2s) 0.95946 -0.11268 30 C 2 s Ryd( 3s) 0.00089 1.14667 31 C 2 s Ryd( 4s) 0.00002 3.45996 32 C 2 s Ryd( 5s) 0.00000 19.87744 33 C 2 px Val( 2p) 1.06536 -0.03400 34 C 2 px Ryd( 3p) 0.00340 0.77816 35 C 2 px Ryd( 4p) 0.00023 0.84628 36 C 2 px Ryd( 5p) 0.00013 3.42541 37 C 2 py Val( 2p) 1.16774 -0.06383 38 C 2 py Ryd( 3p) 0.00630 1.12570 39 C 2 py Ryd( 4p) 0.00019 0.32581 40 C 2 py Ryd( 5p) 0.00005 3.63215 41 C 2 pz Val( 2p) 0.96287 -0.12774 42 C 2 pz Ryd( 3p) 0.00097 0.54856 43 C 2 pz Ryd( 4p) 0.00032 0.26609 44 C 2 pz Ryd( 5p) 0.00002 2.70011 45 C 2 dxy Ryd( 3d) 0.00109 2.13277 46 C 2 dxy Ryd( 4d) 0.00038 3.75182 47 C 2 dxz Ryd( 3d) 0.00025 1.26598 48 C 2 dxz Ryd( 4d) 0.00012 3.17931 49 C 2 dyz Ryd( 3d) 0.00040 1.28251 50 C 2 dyz Ryd( 4d) 0.00002 3.07355 51 C 2 dx2y2 Ryd( 3d) 0.00097 2.22959 52 C 2 dx2y2 Ryd( 4d) 0.00068 3.80246 53 C 2 dz2 Ryd( 3d) 0.00143 1.80236 54 C 2 dz2 Ryd( 4d) 0.00003 3.43851 55 C 3 s Cor( 1s) 1.99999 -10.19506 56 C 3 s Val( 2s) 0.95433 -0.10848 57 C 3 s Ryd( 3s) 0.00098 1.19822 58 C 3 s Ryd( 4s) 0.00001 3.62681 59 C 3 s Ryd( 5s) 0.00000 17.03384 60 C 3 px Val( 2p) 1.16586 -0.06332 61 C 3 px Ryd( 3p) 0.00648 1.15616 62 C 3 px Ryd( 4p) 0.00018 0.37298 63 C 3 px Ryd( 5p) 0.00006 3.62663 64 C 3 py Val( 2p) 1.07264 -0.03720 65 C 3 py Ryd( 3p) 0.00374 0.81620 66 C 3 py Ryd( 4p) 0.00022 0.77416 67 C 3 py Ryd( 5p) 0.00012 3.36938 68 C 3 pz Val( 2p) 0.99841 -0.12773 69 C 3 pz Ryd( 3p) 0.00111 0.54279 70 C 3 pz Ryd( 4p) 0.00034 0.29684 71 C 3 pz Ryd( 5p) 0.00002 2.70948 72 C 3 dxy Ryd( 3d) 0.00101 2.14852 73 C 3 dxy Ryd( 4d) 0.00044 3.78208 74 C 3 dxz Ryd( 3d) 0.00040 1.25730 75 C 3 dxz Ryd( 4d) 0.00002 3.10061 76 C 3 dyz Ryd( 3d) 0.00019 1.24895 77 C 3 dyz Ryd( 4d) 0.00013 3.19126 78 C 3 dx2y2 Ryd( 3d) 0.00102 2.20603 79 C 3 dx2y2 Ryd( 4d) 0.00061 3.79819 80 C 3 dz2 Ryd( 3d) 0.00146 1.78451 81 C 3 dz2 Ryd( 4d) 0.00003 3.45610 82 C 4 s Cor( 1s) 1.99999 -10.20005 83 C 4 s Val( 2s) 0.94585 -0.10407 84 C 4 s Ryd( 3s) 0.00090 1.09108 85 C 4 s Ryd( 4s) 0.00004 5.94861 86 C 4 s Ryd( 5s) 0.00000 17.88300 87 C 4 px Val( 2p) 1.11770 -0.04835 88 C 4 px Ryd( 3p) 0.00444 0.93276 89 C 4 px Ryd( 4p) 0.00035 0.75318 90 C 4 px Ryd( 5p) 0.00012 3.52308 91 C 4 py Val( 2p) 1.11641 -0.05061 92 C 4 py Ryd( 3p) 0.00526 0.95935 93 C 4 py Ryd( 4p) 0.00019 0.66731 94 C 4 py Ryd( 5p) 0.00014 3.61206 95 C 4 pz Val( 2p) 0.96514 -0.12958 96 C 4 pz Ryd( 3p) 0.00110 0.51795 97 C 4 pz Ryd( 4p) 0.00031 0.31296 98 C 4 pz Ryd( 5p) 0.00002 2.71184 99 C 4 dxy Ryd( 3d) 0.00089 2.20788 100 C 4 dxy Ryd( 4d) 0.00072 3.87738 101 C 4 dxz Ryd( 3d) 0.00040 1.28056 102 C 4 dxz Ryd( 4d) 0.00004 3.14830 103 C 4 dyz Ryd( 3d) 0.00036 1.27374 104 C 4 dyz Ryd( 4d) 0.00006 3.14288 105 C 4 dx2y2 Ryd( 3d) 0.00109 2.14754 106 C 4 dx2y2 Ryd( 4d) 0.00030 3.80294 107 C 4 dz2 Ryd( 3d) 0.00139 1.85799 108 C 4 dz2 Ryd( 4d) 0.00003 3.48691 109 C 5 s Cor( 1s) 1.99999 -10.19708 110 C 5 s Val( 2s) 0.92164 -0.09106 111 C 5 s Ryd( 3s) 0.00106 1.01287 112 C 5 s Ryd( 4s) 0.00023 3.59175 113 C 5 s Ryd( 5s) 0.00001 17.16845 114 C 5 px Val( 2p) 1.10091 -0.04285 115 C 5 px Ryd( 3p) 0.00441 1.04658 116 C 5 px Ryd( 4p) 0.00034 1.63636 117 C 5 px Ryd( 5p) 0.00008 3.34447 118 C 5 py Val( 2p) 1.09293 -0.05620 119 C 5 py Ryd( 3p) 0.00634 1.11976 120 C 5 py Ryd( 4p) 0.00026 1.86174 121 C 5 py Ryd( 5p) 0.00015 3.46939 122 C 5 pz Val( 2p) 1.03935 -0.12550 123 C 5 pz Ryd( 3p) 0.00078 0.55587 124 C 5 pz Ryd( 4p) 0.00012 0.60408 125 C 5 pz Ryd( 5p) 0.00008 2.48704 126 C 5 dxy Ryd( 3d) 0.00077 2.68656 127 C 5 dxy Ryd( 4d) 0.00075 3.62350 128 C 5 dxz Ryd( 3d) 0.00029 1.17529 129 C 5 dxz Ryd( 4d) 0.00018 3.44378 130 C 5 dyz Ryd( 3d) 0.00025 1.15903 131 C 5 dyz Ryd( 4d) 0.00009 3.45882 132 C 5 dx2y2 Ryd( 3d) 0.00101 2.69406 133 C 5 dx2y2 Ryd( 4d) 0.00082 3.64513 134 C 5 dz2 Ryd( 3d) 0.00106 2.15054 135 C 5 dz2 Ryd( 4d) 0.00005 3.69840 136 C 6 s Cor( 1s) 1.99999 -10.19432 137 C 6 s Val( 2s) 0.94935 -0.09687 138 C 6 s Ryd( 3s) 0.00113 1.56301 139 C 6 s Ryd( 4s) 0.00007 15.76650 140 C 6 s Ryd( 5s) 0.00001 2.35766 141 C 6 px Val( 2p) 1.17041 -0.05613 142 C 6 px Ryd( 3p) 0.00599 1.13997 143 C 6 px Ryd( 4p) 0.00026 0.93600 144 C 6 px Ryd( 5p) 0.00007 3.47432 145 C 6 py Val( 2p) 1.07259 -0.03053 146 C 6 py Ryd( 3p) 0.00441 0.87263 147 C 6 py Ryd( 4p) 0.00018 1.24230 148 C 6 py Ryd( 5p) 0.00017 3.23312 149 C 6 pz Val( 2p) 0.93943 -0.12144 150 C 6 pz Ryd( 3p) 0.00083 0.53792 151 C 6 pz Ryd( 4p) 0.00029 0.39764 152 C 6 pz Ryd( 5p) 0.00003 2.65087 153 C 6 dxy Ryd( 3d) 0.00121 2.17926 154 C 6 dxy Ryd( 4d) 0.00049 3.80133 155 C 6 dxz Ryd( 3d) 0.00046 1.24642 156 C 6 dxz Ryd( 4d) 0.00003 3.14210 157 C 6 dyz Ryd( 3d) 0.00027 1.22604 158 C 6 dyz Ryd( 4d) 0.00013 3.21518 159 C 6 dx2y2 Ryd( 3d) 0.00104 2.18259 160 C 6 dx2y2 Ryd( 4d) 0.00051 3.85781 161 C 6 dz2 Ryd( 3d) 0.00141 1.79915 162 C 6 dz2 Ryd( 4d) 0.00002 3.49332 163 H 7 s Val( 1s) 0.76820 0.06480 164 H 7 s Ryd( 2s) 0.00116 0.91527 165 H 7 s Ryd( 3s) 0.00017 2.27126 166 H 7 px Ryd( 2p) 0.00070 2.53021 167 H 7 py Ryd( 2p) 0.00018 2.34221 168 H 7 pz Ryd( 2p) 0.00012 1.81243 169 C 8 s Cor( 1s) 1.99999 -10.26490 170 C 8 s Val( 2s) 0.91363 -0.13685 171 C 8 s Ryd( 3s) 0.00835 0.90143 172 C 8 s Ryd( 4s) 0.00005 17.68396 173 C 8 s Ryd( 5s) 0.00001 1.06340 174 C 8 px Val( 2p) 0.90218 -0.01571 175 C 8 px Ryd( 3p) 0.01173 1.22333 176 C 8 px Ryd( 4p) 0.00019 1.36280 177 C 8 px Ryd( 5p) 0.00009 2.46386 178 C 8 py Val( 2p) 0.99801 -0.03938 179 C 8 py Ryd( 3p) 0.00489 1.14015 180 C 8 py Ryd( 5p) 0.00012 1.69902 181 C 8 py Ryd( 4p) 0.00015 2.59443 182 C 8 pz Val( 2p) 0.72382 -0.12961 183 C 8 pz Ryd( 3p) 0.00060 0.81348 184 C 8 pz Ryd( 4p) 0.00013 0.62232 185 C 8 pz Ryd( 5p) 0.00001 2.02151 186 C 8 dxy Ryd( 3d) 0.00158 2.67596 187 C 8 dxy Ryd( 4d) 0.00055 3.12187 188 C 8 dxz Ryd( 3d) 0.00101 2.32019 189 C 8 dxz Ryd( 4d) 0.00009 2.03163 190 C 8 dyz Ryd( 3d) 0.00060 2.25877 191 C 8 dyz Ryd( 4d) 0.00006 2.11636 192 C 8 dx2y2 Ryd( 3d) 0.00222 2.64259 193 C 8 dx2y2 Ryd( 4d) 0.00019 3.06403 194 C 8 dz2 Ryd( 3d) 0.00053 2.51949 195 C 8 dz2 Ryd( 4d) 0.00011 2.57885 196 O 9 s Cor( 1s) 2.00000 -19.12515 197 O 9 s Val( 2s) 1.70384 -0.68244 198 O 9 s Ryd( 3s) 0.00055 2.68147 199 O 9 s Ryd( 4s) 0.00005 1.34779 200 O 9 s Ryd( 5s) 0.00000 47.87869 201 O 9 px Val( 2p) 1.62379 -0.28282 202 O 9 px Ryd( 3p) 0.00085 0.71678 203 O 9 px Ryd( 4p) 0.00019 1.36527 204 O 9 px Ryd( 5p) 0.00003 5.51110 205 O 9 py Val( 2p) 1.82859 -0.27466 206 O 9 py Ryd( 3p) 0.00368 0.79784 207 O 9 py Ryd( 4p) 0.00009 1.26710 208 O 9 py Ryd( 5p) 0.00001 5.10619 209 O 9 pz Val( 2p) 1.35750 -0.25857 210 O 9 pz Ryd( 3p) 0.00096 0.48518 211 O 9 pz Ryd( 5p) 0.00001 1.14392 212 O 9 pz Ryd( 4p) 0.00001 4.74760 213 O 9 dxy Ryd( 3d) 0.00515 2.07781 214 O 9 dxy Ryd( 4d) 0.00003 7.06470 215 O 9 dxz Ryd( 3d) 0.00373 1.78985 216 O 9 dxz Ryd( 4d) 0.00001 6.93504 217 O 9 dyz Ryd( 3d) 0.00077 1.64494 218 O 9 dyz Ryd( 4d) 0.00000 6.77157 219 O 9 dx2y2 Ryd( 3d) 0.00528 2.05009 220 O 9 dx2y2 Ryd( 4d) 0.00004 7.10985 221 O 9 dz2 Ryd( 3d) 0.00187 1.84831 222 O 9 dz2 Ryd( 4d) 0.00000 6.90397 223 H 10 s Val( 1s) 0.88864 -0.01979 224 H 10 s Ryd( 2s) 0.00248 0.53459 225 H 10 s Ryd( 3s) 0.00008 2.32928 226 H 10 px Ryd( 2p) 0.00057 2.47967 227 H 10 py Ryd( 2p) 0.00056 2.31799 228 H 10 pz Ryd( 2p) 0.00007 1.74811 229 H 11 s Val( 1s) 0.78700 0.04126 230 H 11 s Ryd( 2s) 0.00108 0.91766 231 H 11 s Ryd( 3s) 0.00019 2.28930 232 H 11 px Ryd( 2p) 0.00046 2.43655 233 H 11 py Ryd( 2p) 0.00035 2.40378 234 H 11 pz Ryd( 2p) 0.00014 1.79945 235 H 12 s Val( 1s) 0.78656 0.04497 236 H 12 s Ryd( 2s) 0.00087 0.82300 237 H 12 s Ryd( 3s) 0.00010 2.34628 238 H 12 px Ryd( 2p) 0.00069 2.51821 239 H 12 py Ryd( 2p) 0.00014 2.31024 240 H 12 pz Ryd( 2p) 0.00014 1.79330 241 H 13 s Val( 1s) 0.78828 0.04461 242 H 13 s Ryd( 2s) 0.00063 0.87925 243 H 13 s Ryd( 3s) 0.00008 2.28978 244 H 13 px Ryd( 2p) 0.00010 2.27728 245 H 13 py Ryd( 2p) 0.00074 2.52372 246 H 13 pz Ryd( 2p) 0.00013 1.78427 247 H 14 s Val( 1s) 0.78578 0.04803 248 H 14 s Ryd( 2s) 0.00084 0.84237 249 H 14 s Ryd( 3s) 0.00010 2.34014 250 H 14 px Ryd( 2p) 0.00044 2.42458 251 H 14 py Ryd( 2p) 0.00035 2.40133 252 H 14 pz Ryd( 2p) 0.00014 1.80053 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 6 Population inversion found on atom C 8 Population inversion found on atom O 9 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20277 1.99999 4.18485 0.01793 6.20277 C 2 -0.17331 1.99999 4.15543 0.01789 6.17331 C 3 -0.20981 1.99999 4.19124 0.01858 6.20981 C 4 -0.16323 1.99999 4.14510 0.01815 6.16323 C 5 -0.17394 1.99999 4.15483 0.01913 6.17394 C 6 -0.15076 1.99999 4.13177 0.01900 6.15076 H 7 0.22946 0.00000 0.76820 0.00234 0.77054 C 8 0.42914 1.99999 3.53763 0.03325 5.57086 O 9 -0.53703 2.00000 6.51372 0.02331 8.53703 H 10 0.10760 0.00000 0.88864 0.00376 0.89240 H 11 0.21077 0.00000 0.78700 0.00223 0.78923 H 12 0.21150 0.00000 0.78656 0.00194 0.78850 H 13 0.21004 0.00000 0.78828 0.00168 0.78996 H 14 0.21234 0.00000 0.78578 0.00188 0.78766 ==================================================================== * Total * 0.00000 15.99990 39.81902 0.18107 56.00000 Natural Population --------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 39.81902 ( 99.5476% of 40) Natural Minimal Basis 55.81893 ( 99.6767% of 56) Natural Rydberg Basis 0.18107 ( 0.3233% of 56) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.20)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.20)3p( 0.01) C 5 [core]2s( 0.92)2p( 3.23)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.18)3p( 0.01) H 7 1s( 0.77) C 8 [core]2s( 0.91)2p( 2.62)3s( 0.01)3p( 0.02)3d( 0.01) O 9 [core]2s( 1.70)2p( 4.81)3p( 0.01)3d( 0.02) H 10 1s( 0.89) H 11 1s( 0.79) H 12 1s( 0.79) H 13 1s( 0.79) H 14 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 50.58658 5.41342 8 13 0 7 6 7 2 2 1.88 52.60659 3.39341 8 15 0 5 3 4 3 2 1.65 53.26825 2.73175 8 16 0 4 2 4 4 2 1.64 53.91860 2.08140 8 17 0 3 1 4 5 2 1.63 54.51385 1.48615 8 18 0 2 0 4 6 2 1.62 54.51385 1.48615 8 18 0 2 0 4 7 2 1.60 54.51385 1.48615 8 18 0 2 0 4 8 2 1.43 54.51385 1.48615 8 18 0 2 0 4 9 2 1.63 54.51385 1.48615 8 18 0 2 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 38.51395 ( 96.285% of 40) ================== ============================= Total Lewis 54.51385 ( 97.346% of 56) ----------------------------------------------------- Valence non-Lewis 1.38151 ( 2.467% of 56) Rydberg non-Lewis 0.10464 ( 0.187% of 56) ================== ============================= Total non-Lewis 1.48615 ( 2.654% of 56) ------------------------------------------------------- (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. (2.00000) CR ( 1) O 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. (1.98501) LP ( 1) O 9 s( 58.77%)p 0.70( 41.15%)d 0.00( 0.08%) 0.0000 0.7666 0.0080 -0.0005 0.0000 0.5806 -0.0016 -0.0002 0.0036 0.2726 0.0028 -0.0035 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0002 0.0162 0.0004 10. (1.88010) LP ( 2) O 9 s( 0.02%)p99.99( 99.74%)d10.42( 0.24%) 0.0000 0.0142 0.0019 0.0047 -0.0001 0.4090 0.0061 -0.0002 0.0002 -0.9109 -0.0172 -0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 0.0306 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0379 0.0018 -0.0009 0.0001 11. (1.97933) BD ( 1) C 1- C 2 ( 49.95%) 0.7068* C 1 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0000 0.5975 -0.0123 -0.0019 0.0006 -0.7503 -0.0037 -0.0096 -0.0025 -0.2767 -0.0435 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0067 0.0000 0.0000 0.0000 0.0000 0.0211 0.0065 -0.0249 0.0017 ( 50.05%) 0.7074* C 2 s( 35.92%)p 1.78( 63.95%)d 0.00( 0.13%) 0.0000 0.5992 -0.0108 -0.0003 0.0002 0.7671 0.0274 0.0055 0.0016 0.2213 -0.0336 0.0079 0.0011 0.0000 0.0000 0.0000 0.0000 0.0179 0.0038 0.0000 0.0000 0.0000 0.0000 0.0155 0.0082 -0.0256 0.0021 12. (1.97860) BD ( 1) C 1- C 6 ( 49.86%) 0.7061* C 1 s( 36.17%)p 1.76( 63.71%)d 0.00( 0.12%) 0.0000 0.6014 -0.0105 0.0015 -0.0005 0.1938 0.0423 -0.0033 0.0001 0.7730 0.0060 0.0097 0.0034 0.0000 0.0000 0.0000 0.0000 0.0030 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.0085 -0.0245 0.0014 ( 50.14%) 0.7081* C 6 s( 36.23%)p 1.76( 63.64%)d 0.00( 0.13%) 0.0000 0.6016 -0.0183 0.0006 0.0007 -0.1327 -0.0385 0.0064 -0.0009 -0.7854 0.0210 0.0006 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0156 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0090 -0.0251 0.0016 13. (1.65478) BD ( 2) C 1- C 6 ( 51.93%) 0.7206* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0192 -0.0114 -0.0025 0.0000 0.0000 -0.0089 0.0005 0.0174 0.0044 0.0000 0.0000 0.0000 0.0000 ( 48.07%) 0.6933* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0129 0.0130 -0.0058 0.0000 0.0000 -0.0169 -0.0005 -0.0127 -0.0064 0.0000 0.0000 0.0000 0.0000 14. (1.98101) BD ( 1) C 1- H 14 ( 60.76%) 0.7795* C 1 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0000 0.5284 0.0194 0.0004 0.0000 0.6298 -0.0087 0.0001 -0.0005 -0.5685 0.0087 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0011 0.0012 -0.0122 -0.0004 ( 39.24%) 0.6265* H 14 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0011 -0.0198 0.0169 0.0000 15. (1.97899) BD ( 1) C 2- C 3 ( 49.91%) 0.7064* C 2 s( 36.06%)p 1.77( 63.81%)d 0.00( 0.13%) 0.0000 0.6004 -0.0116 0.0001 0.0000 -0.6153 -0.0381 -0.0021 -0.0014 0.5074 -0.0195 0.0113 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.0092 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0037 -0.0255 0.0020 ( 50.09%) 0.7078* C 3 s( 35.88%)p 1.78( 63.99%)d 0.00( 0.13%) 0.0000 0.5989 -0.0115 -0.0006 0.0001 0.5765 -0.0148 0.0109 0.0028 -0.5528 -0.0411 0.0006 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.0093 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0011 -0.0257 0.0019 16. (1.64869) BD ( 2) C 2- C 3 ( 48.67%) 0.6976* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0169 -0.0128 -0.0030 0.0000 0.0000 -0.0031 -0.0044 0.0190 0.0034 0.0000 0.0000 0.0000 0.0000 ( 51.33%) 0.7165* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0183 -0.0135 -0.0031 0.0000 0.0000 0.0191 0.0038 0.0011 -0.0035 0.0000 0.0000 0.0000 0.0000 17. (1.98092) BD ( 1) C 2- H 13 ( 60.59%) 0.7784* C 2 s( 27.87%)p 2.59( 72.10%)d 0.00( 0.04%) 0.0000 0.5275 0.0190 0.0002 -0.0002 -0.1717 0.0026 0.0006 0.0002 -0.8315 0.0124 -0.0005 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0046 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0094 -0.0116 -0.0007 ( 39.41%) 0.6277* H 13 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 -0.0009 0.0054 0.0261 0.0000 18. (1.97842) BD ( 1) C 3- C 4 ( 49.81%) 0.7058* C 3 s( 35.93%)p 1.78( 63.93%)d 0.00( 0.13%) 0.0000 0.5993 -0.0120 0.0000 0.0003 0.1323 -0.0377 0.0068 0.0013 0.7873 0.0236 0.0066 0.0024 0.0000 0.0000 0.0000 0.0000 0.0143 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0097 -0.0259 0.0017 ( 50.19%) 0.7085* C 4 s( 36.21%)p 1.76( 63.67%)d 0.00( 0.12%) 0.0000 0.6015 -0.0162 -0.0003 0.0004 -0.1958 -0.0421 0.0065 -0.0010 -0.7723 -0.0046 -0.0066 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0019 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0080 -0.0245 0.0016 19. (1.98111) BD ( 1) C 3- H 12 ( 60.71%) 0.7792* C 3 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0000 0.5291 0.0200 0.0007 -0.0004 -0.8049 0.0120 -0.0019 -0.0001 -0.2669 0.0033 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0064 0.0060 0.0000 0.0000 0.0000 0.0000 0.0088 0.0081 -0.0120 -0.0005 ( 39.29%) 0.6268* H 12 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0003 -0.0011 0.0253 0.0080 0.0000 20. (1.97544) BD ( 1) C 4- C 5 ( 48.93%) 0.6995* C 4 s( 35.80%)p 1.79( 64.07%)d 0.00( 0.12%) 0.0000 0.5983 -0.0044 -0.0007 -0.0002 0.7507 0.0015 0.0138 0.0014 0.2759 0.0288 -0.0018 0.0017 0.0000 0.0000 0.0000 0.0000 0.0093 0.0067 0.0000 0.0000 0.0000 0.0000 0.0205 0.0069 -0.0249 0.0013 ( 51.07%) 0.7146* C 5 s( 34.81%)p 1.87( 65.12%)d 0.00( 0.08%) 0.0000 0.5899 -0.0077 0.0006 0.0001 -0.7709 0.0109 -0.0015 0.0024 -0.2376 0.0176 0.0004 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0066 0.0083 0.0000 0.0000 0.0000 0.0000 0.0076 0.0128 -0.0202 -0.0032 21. (1.63589) BD ( 2) C 4- C 5 ( 47.09%) 0.6862* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0142 -0.0113 -0.0022 0.0000 0.0000 0.0200 0.0039 -0.0012 -0.0010 0.0000 0.0000 0.0000 0.0000 ( 52.91%) 0.7274* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0094 -0.0005 -0.0085 0.0000 0.0000 -0.0112 -0.0058 -0.0022 -0.0040 0.0000 0.0000 0.0000 0.0000 22. (1.97964) BD ( 1) C 4- H 11 ( 60.71%) 0.7791* C 4 s( 27.83%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0000 0.5272 0.0175 0.0010 -0.0001 -0.6294 0.0009 0.0002 0.0014 0.5702 -0.0121 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0002 0.0011 -0.0134 0.0000 ( 39.29%) 0.6268* H 11 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0018 -0.0013 0.0204 -0.0178 0.0000 23. (1.97295) BD ( 1) C 5- C 6 ( 51.28%) 0.7161* C 5 s( 34.99%)p 1.86( 64.94%)d 0.00( 0.07%) 0.0000 0.5915 -0.0055 0.0009 -0.0003 0.6138 -0.0165 0.0010 -0.0026 -0.5218 0.0092 0.0035 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0149 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0031 -0.0184 -0.0036 ( 48.72%) 0.6980* C 6 s( 35.24%)p 1.83( 64.63%)d 0.00( 0.13%) 0.0000 0.5936 -0.0051 0.0018 -0.0010 -0.5822 -0.0146 0.0105 -0.0033 0.5535 -0.0255 0.0002 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0097 -0.0011 -0.0248 0.0009 24. (1.98170) BD ( 1) C 5- C 8 ( 52.81%) 0.7267* C 5 s( 30.09%)p 2.32( 69.85%)d 0.00( 0.06%) 0.0000 0.5485 0.0068 -0.0002 0.0003 0.1675 0.0053 0.0023 0.0009 0.8188 -0.0046 0.0004 0.0025 0.0000 0.0000 0.0000 0.0000 0.0046 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0137 -0.0149 -0.0025 ( 47.19%) 0.6870* C 8 s( 37.39%)p 1.67( 62.52%)d 0.00( 0.09%) 0.0000 0.6115 0.0012 -0.0019 -0.0011 -0.1182 -0.0059 0.0030 0.0016 -0.7817 0.0066 -0.0066 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0030 -0.0114 -0.0035 25. (1.97927) BD ( 1) C 6- H 7 ( 61.63%) 0.7851* C 6 s( 28.38%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0000 0.5324 0.0190 -0.0026 0.0003 0.8011 0.0091 -0.0025 -0.0001 0.2720 0.0048 -0.0008 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0066 0.0064 0.0000 0.0000 0.0000 0.0000 0.0076 0.0072 -0.0132 -0.0002 ( 38.37%) 0.6194* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0019 -0.0012 -0.0252 -0.0107 0.0000 26. (1.99528) BD ( 1) C 8- O 9 ( 34.66%) 0.5887* C 8 s( 32.73%)p 2.05( 67.13%)d 0.00( 0.14%) 0.0000 0.5676 -0.0712 0.0033 0.0000 0.7451 0.0575 -0.0008 -0.0019 0.3310 0.0573 -0.0008 0.0011 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0215 -0.0083 -0.0186 0.0029 ( 65.34%) 0.8083* O 9 s( 41.18%)p 1.42( 58.35%)d 0.01( 0.47%) 0.0000 0.6415 -0.0148 0.0006 0.0000 -0.7004 0.0155 0.0023 -0.0005 -0.3045 0.0009 0.0027 0.0003 0.0000 0.0000 0.0000 0.0000 0.0454 0.0011 0.0000 0.0000 0.0000 0.0000 0.0400 0.0013 -0.0319 -0.0006 27. (1.97987) BD ( 2) C 8- O 9 ( 32.98%) 0.5743* C 8 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0277 0.0136 0.0006 0.0000 0.0000 0.0355 -0.0019 0.0139 -0.0007 0.0000 0.0000 0.0000 0.0000 ( 67.02%) 0.8186* O 9 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0177 0.0023 -0.0031 0.0000 0.0000 -0.0522 -0.0008 -0.0241 -0.0002 0.0000 0.0000 0.0000 0.0000 28. (1.98696) BD ( 1) C 8- H 10 ( 57.19%) 0.7562* C 8 s( 30.12%)p 2.32( 69.79%)d 0.00( 0.08%) 0.0000 0.5473 0.0409 -0.0003 0.0008 -0.6487 0.0276 0.0033 -0.0016 0.5257 0.0010 0.0006 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0246 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0104 0.0026 -0.0097 -0.0041 ( 42.81%) 0.6543* H 10 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0097 -0.0008 0.0234 -0.0192 0.0000 ---------------- non-Lewis ---------------------------------------------------- 29. (0.01594) BD*( 1) C 1- C 2 ( 50.05%) 0.7074* C 1 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0000 -0.5975 0.0123 0.0019 -0.0006 0.7503 0.0037 0.0096 0.0025 0.2767 0.0435 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.0065 0.0249 -0.0017 ( 49.95%) -0.7068* C 2 s( 35.92%)p 1.78( 63.95%)d 0.00( 0.13%) 0.0000 -0.5992 0.0108 0.0003 -0.0002 -0.7671 -0.0274 -0.0055 -0.0016 -0.2213 0.0336 -0.0079 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0082 0.0256 -0.0021 30. (0.01408) BD*( 1) C 1- C 6 ( 50.14%) 0.7081* C 1 s( 36.17%)p 1.76( 63.71%)d 0.00( 0.12%) 0.0000 0.6014 -0.0105 0.0015 -0.0005 0.1938 0.0423 -0.0033 0.0001 0.7730 0.0060 0.0097 0.0034 0.0000 0.0000 0.0000 0.0000 0.0030 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.0085 -0.0245 0.0014 ( 49.86%) -0.7061* C 6 s( 36.23%)p 1.76( 63.64%)d 0.00( 0.13%) 0.0000 0.6016 -0.0183 0.0006 0.0007 -0.1327 -0.0385 0.0064 -0.0009 -0.7854 0.0210 0.0006 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0156 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0090 -0.0251 0.0016 31. (0.27829) BD*( 2) C 1- C 6 ( 48.07%) 0.6933* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0192 0.0114 0.0025 0.0000 0.0000 0.0089 -0.0005 -0.0174 -0.0044 0.0000 0.0000 0.0000 0.0000 ( 51.93%) -0.7206* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0129 -0.0130 0.0058 0.0000 0.0000 0.0169 0.0005 0.0127 0.0064 0.0000 0.0000 0.0000 0.0000 32. (0.01467) BD*( 1) C 1- H 14 ( 39.24%) 0.6265* C 1 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0000 -0.5284 -0.0194 -0.0004 0.0000 -0.6298 0.0087 -0.0001 0.0005 0.5685 -0.0087 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0110 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0012 0.0122 0.0004 ( 60.76%) -0.7795* H 14 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0011 0.0198 -0.0169 0.0000 33. (0.01560) BD*( 1) C 2- C 3 ( 50.09%) 0.7078* C 2 s( 36.06%)p 1.77( 63.81%)d 0.00( 0.13%) 0.0000 0.6004 -0.0116 0.0001 0.0000 -0.6153 -0.0381 -0.0021 -0.0014 0.5074 -0.0195 0.0113 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.0092 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0037 -0.0255 0.0020 ( 49.91%) -0.7064* C 3 s( 35.88%)p 1.78( 63.99%)d 0.00( 0.13%) 0.0000 0.5989 -0.0115 -0.0006 0.0001 0.5765 -0.0148 0.0109 0.0028 -0.5528 -0.0411 0.0006 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.0093 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0011 -0.0257 0.0019 34. (0.31426) BD*( 2) C 2- C 3 ( 51.33%) 0.7165* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0169 -0.0128 -0.0030 0.0000 0.0000 -0.0031 -0.0044 0.0190 0.0034 0.0000 0.0000 0.0000 0.0000 ( 48.67%) -0.6976* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0183 -0.0135 -0.0031 0.0000 0.0000 0.0191 0.0038 0.0011 -0.0035 0.0000 0.0000 0.0000 0.0000 35. (0.01369) BD*( 1) C 2- H 13 ( 39.41%) 0.6277* C 2 s( 27.87%)p 2.59( 72.10%)d 0.00( 0.04%) 0.0000 -0.5275 -0.0190 -0.0002 0.0002 0.1717 -0.0026 -0.0006 -0.0002 0.8315 -0.0124 0.0005 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0103 0.0094 0.0116 0.0007 ( 60.59%) -0.7784* H 13 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0000 0.0009 -0.0054 -0.0261 0.0000 36. (0.01437) BD*( 1) C 3- C 4 ( 50.19%) 0.7085* C 3 s( 35.93%)p 1.78( 63.93%)d 0.00( 0.13%) 0.0000 0.5993 -0.0120 0.0000 0.0003 0.1323 -0.0377 0.0068 0.0013 0.7873 0.0236 0.0066 0.0024 0.0000 0.0000 0.0000 0.0000 0.0143 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0097 -0.0259 0.0017 ( 49.81%) -0.7058* C 4 s( 36.21%)p 1.76( 63.67%)d 0.00( 0.12%) 0.0000 0.6015 -0.0162 -0.0003 0.0004 -0.1958 -0.0421 0.0065 -0.0010 -0.7723 -0.0046 -0.0066 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0019 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0080 -0.0245 0.0016 37. (0.01444) BD*( 1) C 3- H 12 ( 39.29%) 0.6268* C 3 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0000 -0.5291 -0.0200 -0.0007 0.0004 0.8049 -0.0120 0.0019 0.0001 0.2669 -0.0033 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0081 0.0120 0.0005 ( 60.71%) -0.7792* H 12 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0003 0.0011 -0.0253 -0.0080 0.0000 38. (0.02170) BD*( 1) C 4- C 5 ( 51.07%) 0.7146* C 4 s( 35.80%)p 1.79( 64.07%)d 0.00( 0.12%) 0.0000 0.5983 -0.0044 -0.0007 -0.0002 0.7507 0.0015 0.0138 0.0014 0.2759 0.0288 -0.0018 0.0017 0.0000 0.0000 0.0000 0.0000 0.0093 0.0067 0.0000 0.0000 0.0000 0.0000 0.0205 0.0069 -0.0249 0.0013 ( 48.93%) -0.6995* C 5 s( 34.81%)p 1.87( 65.12%)d 0.00( 0.08%) 0.0000 0.5899 -0.0077 0.0006 0.0001 -0.7709 0.0109 -0.0015 0.0024 -0.2376 0.0176 0.0004 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0066 0.0083 0.0000 0.0000 0.0000 0.0000 0.0076 0.0128 -0.0202 -0.0032 39. (0.36944) BD*( 2) C 4- C 5 ( 52.91%) 0.7274* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0142 -0.0113 -0.0022 0.0000 0.0000 0.0200 0.0039 -0.0012 -0.0010 0.0000 0.0000 0.0000 0.0000 ( 47.09%) -0.6862* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0094 -0.0005 -0.0085 0.0000 0.0000 -0.0112 -0.0058 -0.0022 -0.0040 0.0000 0.0000 0.0000 0.0000 40. (0.01607) BD*( 1) C 4- H 11 ( 39.29%) 0.6268* C 4 s( 27.83%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0000 -0.5272 -0.0175 -0.0010 0.0001 0.6294 -0.0009 -0.0002 -0.0014 -0.5702 0.0121 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0097 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0011 0.0134 0.0000 ( 60.71%) -0.7791* H 11 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0018 0.0013 -0.0204 0.0178 0.0000 41. (0.02456) BD*( 1) C 5- C 6 ( 48.72%) 0.6980* C 5 s( 34.99%)p 1.86( 64.94%)d 0.00( 0.07%) 0.0000 -0.5915 0.0055 -0.0009 0.0003 -0.6138 0.0165 -0.0010 0.0026 0.5218 -0.0092 -0.0035 0.0065 0.0000 0.0000 0.0000 0.0000 0.0090 0.0149 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0031 0.0184 0.0036 ( 51.28%) -0.7161* C 6 s( 35.24%)p 1.83( 64.63%)d 0.00( 0.13%) 0.0000 -0.5936 0.0051 -0.0018 0.0010 0.5822 0.0146 -0.0105 0.0033 -0.5535 0.0255 -0.0002 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0223 0.0099 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0011 0.0248 -0.0009 42. (0.06089) BD*( 1) C 5- C 8 ( 47.19%) 0.6870* C 5 s( 30.09%)p 2.32( 69.85%)d 0.00( 0.06%) 0.0000 -0.5485 -0.0068 0.0002 -0.0003 -0.1675 -0.0053 -0.0023 -0.0009 -0.8188 0.0046 -0.0004 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0099 0.0137 0.0149 0.0025 ( 52.81%) -0.7267* C 8 s( 37.39%)p 1.67( 62.52%)d 0.00( 0.09%) 0.0000 -0.6115 -0.0012 0.0019 0.0011 0.1182 0.0059 -0.0030 -0.0016 0.7817 -0.0066 0.0066 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0023 0.0000 0.0000 0.0000 0.0000 0.0258 0.0030 0.0114 0.0035 43. (0.01528) BD*( 1) C 6- H 7 ( 38.37%) 0.6194* C 6 s( 28.38%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0000 -0.5324 -0.0190 0.0026 -0.0003 -0.8011 -0.0091 0.0025 0.0001 -0.2720 -0.0048 0.0008 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0072 0.0132 0.0002 ( 61.63%) -0.7851* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0019 0.0012 0.0252 0.0107 0.0000 44. (0.00318) BD*( 1) C 8- O 9 ( 65.34%) 0.8083* C 8 s( 32.73%)p 2.05( 67.13%)d 0.00( 0.14%) 0.0000 0.5676 -0.0712 0.0033 0.0000 0.7451 0.0575 -0.0008 -0.0019 0.3310 0.0573 -0.0008 0.0011 0.0000 0.0000 0.0000 0.0000 0.0194 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0215 -0.0083 -0.0186 0.0029 ( 34.66%) -0.5887* O 9 s( 41.18%)p 1.42( 58.35%)d 0.01( 0.47%) 0.0000 0.6415 -0.0148 0.0006 0.0000 -0.7004 0.0155 0.0023 -0.0005 -0.3045 0.0009 0.0027 0.0003 0.0000 0.0000 0.0000 0.0000 0.0454 0.0011 0.0000 0.0000 0.0000 0.0000 0.0400 0.0013 -0.0319 -0.0006 45. (0.10725) BD*( 2) C 8- O 9 ( 67.02%) 0.8186* C 8 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0277 0.0136 0.0006 0.0000 0.0000 0.0355 -0.0019 0.0139 -0.0007 0.0000 0.0000 0.0000 0.0000 ( 32.98%) -0.5743* O 9 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0177 0.0023 -0.0031 0.0000 0.0000 -0.0522 -0.0008 -0.0241 -0.0002 0.0000 0.0000 0.0000 0.0000 46. (0.06782) BD*( 1) C 8- H 10 ( 42.81%) 0.6543* C 8 s( 30.12%)p 2.32( 69.79%)d 0.00( 0.08%) 0.0000 -0.5473 -0.0409 0.0003 -0.0008 0.6487 -0.0276 -0.0033 0.0016 -0.5257 -0.0010 -0.0006 0.0034 0.0000 0.0000 0.0000 0.0000 0.0246 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0026 0.0097 0.0041 ( 57.19%) -0.7562* H 10 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0097 0.0008 -0.0234 0.0192 0.0000 47. (0.00622) RY ( 1) C 1 s( 0.07%)p99.99( 85.19%)d99.99( 14.73%) 0.0000 0.0220 0.0111 0.0030 -0.0113 -0.0206 -0.6846 -0.0141 0.0369 0.0202 0.6143 -0.0380 -0.0460 0.0000 0.0000 0.0000 0.0000 0.2234 -0.2969 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0376 -0.0750 0.0379 48. (0.00150) RY ( 2) C 1 s( 0.02%)p99.99( 98.60%)d92.34( 1.39%) 0.0000 -0.0013 0.0002 0.0082 0.0090 0.0297 -0.6359 0.1139 -0.1484 0.0318 -0.6849 0.2166 -0.1693 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.0139 0.0000 0.0000 0.0000 0.0000 0.0222 -0.1112 0.0008 0.0016 49. (0.00086) RY ( 3) C 1 s( 0.00%)p 1.00( 82.01%)d 0.22( 17.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.8177 0.3761 -0.0993 0.0000 0.0000 -0.3160 0.0543 0.2640 -0.0859 0.0000 0.0000 0.0000 0.0000 50. (0.00054) RY ( 4) C 1 s( 35.31%)p 0.21( 7.41%)d 1.62( 57.27%) 0.0000 0.0022 0.5931 -0.0359 -0.0078 -0.0009 0.1523 0.0086 0.0706 0.0029 -0.1947 -0.0685 -0.0570 0.0000 0.0000 0.0000 0.0000 0.6945 -0.2216 0.0000 0.0000 0.0000 0.0000 -0.0891 0.0285 0.1532 -0.0949 51. (0.00040) RY ( 5) C 1 s( 0.00%)p 1.00( 3.05%)d31.80( 96.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0662 0.1594 0.0254 0.0000 0.0000 0.5378 0.3293 0.6748 0.3413 0.0000 0.0000 0.0000 0.0000 52. (0.00033) RY ( 6) C 1 s( 2.30%)p13.32( 30.63%)d29.15( 67.07%) 0.0000 -0.0018 0.1386 -0.0603 0.0130 -0.0067 0.0430 0.1395 0.2696 -0.0021 0.0994 0.3504 0.2823 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0858 0.0000 0.0000 0.0000 0.0000 0.3236 -0.7466 -0.0228 0.0128 53. (0.00010) RY ( 7) C 1 s( 8.02%)p 2.39( 19.15%)d 9.08( 72.83%) 0.0000 -0.0283 0.2591 -0.0747 -0.0820 0.0003 0.0319 -0.0625 0.1963 -0.0087 0.0422 0.2822 -0.2579 0.0000 0.0000 0.0000 0.0000 0.0442 0.3276 0.0000 0.0000 0.0000 0.0000 -0.1499 0.0771 -0.7197 0.2694 54. (0.00005) RY ( 8) C 1 s( 43.44%)p 0.11( 4.87%)d 1.19( 51.69%) 55. (0.00003) RY ( 9) C 1 s( 3.05%)p27.33( 83.36%)d 4.45( 13.59%) 56. (0.00002) RY (10) C 1 s( 2.74%)p18.23( 49.99%)d17.24( 47.27%) 57. (0.00001) RY (11) C 1 s( 26.35%)p 1.40( 36.87%)d 1.40( 36.78%) 58. (0.00001) RY (12) C 1 s( 24.08%)p 0.22( 5.30%)d 2.93( 70.62%) 59. (0.00001) RY (13) C 1 s( 0.00%)p 1.00( 27.21%)d 2.67( 72.79%) 60. (0.00000) RY (14) C 1 s( 42.77%)p 0.83( 35.51%)d 0.51( 21.73%) 61. (0.00000) RY (15) C 1 s( 28.66%)p 1.61( 46.15%)d 0.88( 25.19%) 62. (0.00000) RY (16) C 1 s( 3.19%)p 9.53( 30.36%)d20.85( 66.45%) 63. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 97.86%)d 0.02( 2.14%) 64. (0.00000) RY (18) C 1 s( 31.42%)p 1.29( 40.67%)d 0.89( 27.91%) 65. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 4.32%)d22.13( 95.68%) 66. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 5.20%)d18.21( 94.80%) 67. (0.00000) RY (21) C 1 s( 48.72%)p 0.54( 26.08%)d 0.52( 25.19%) 68. (0.00000) RY (22) C 1 s( 0.00%)p 1.00( 80.38%)d 0.24( 19.62%) 69. (0.00605) RY ( 1) C 2 s( 0.20%)p99.99( 85.83%)d68.64( 13.97%) 0.0000 -0.0214 0.0364 -0.0124 0.0098 -0.0054 -0.1816 -0.0166 0.0112 -0.0277 -0.9061 0.0206 0.0521 0.0000 0.0000 0.0000 0.0000 0.0687 -0.1151 0.0000 0.0000 0.0000 0.0000 -0.1972 0.2730 0.0815 -0.0411 70. (0.00139) RY ( 2) C 2 s( 0.04%)p99.99( 97.76%)d52.00( 2.20%) 0.0000 0.0000 0.0092 0.0184 0.0007 0.0429 -0.9046 0.2554 -0.2331 -0.0087 0.1851 -0.0356 0.0487 0.0000 0.0000 0.0000 0.0000 -0.0542 0.1158 0.0000 0.0000 0.0000 0.0000 -0.0353 0.0659 0.0041 -0.0020 71. (0.00088) RY ( 3) C 2 s( 0.00%)p 1.00( 80.43%)d 0.24( 19.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.8155 0.3593 -0.1004 0.0000 0.0000 -0.0014 -0.0585 0.4276 -0.0970 0.0000 0.0000 0.0000 0.0000 72. (0.00058) RY ( 4) C 2 s( 31.37%)p 0.19( 5.93%)d 2.00( 62.70%) 0.0000 0.0027 0.5600 -0.0002 0.0093 -0.0007 -0.0456 -0.0096 -0.0252 0.0028 -0.2086 -0.0761 -0.0846 0.0000 0.0000 0.0000 0.0000 -0.2925 0.1090 0.0000 0.0000 0.0000 0.0000 0.6635 -0.2369 0.1560 -0.0945 73. (0.00043) RY ( 5) C 2 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.0799 0.0043 -0.0112 0.0000 0.0000 0.8100 0.5587 -0.1063 -0.1174 0.0000 0.0000 0.0000 0.0000 74. (0.00039) RY ( 6) C 2 s( 0.09%)p99.99( 35.73%)d99.99( 64.18%) 0.0000 0.0002 0.0110 0.0279 -0.0065 -0.0069 0.1792 0.4683 0.3004 0.0024 -0.0317 -0.0984 -0.0696 0.0000 0.0000 0.0000 0.0000 -0.3302 0.6491 0.0000 0.0000 0.0000 0.0000 -0.1556 0.2953 0.0001 0.0000 75. (0.00009) RY ( 7) C 2 s( 7.52%)p 2.08( 15.63%)d10.21( 76.85%) 76. (0.00003) RY ( 8) C 2 s( 47.53%)p 0.44( 20.72%)d 0.67( 31.75%) 77. (0.00003) RY ( 9) C 2 s( 2.48%)p34.27( 84.86%)d 5.12( 12.67%) 78. (0.00002) RY (10) C 2 s( 21.95%)p 2.15( 47.24%)d 1.40( 30.82%) 79. (0.00001) RY (11) C 2 s( 1.62%)p13.40( 21.65%)d47.49( 76.73%) 80. (0.00001) RY (12) C 2 s( 70.71%)p 0.10( 6.98%)d 0.32( 22.31%) 81. (0.00000) RY (13) C 2 s( 4.16%)p12.86( 53.54%)d10.16( 42.30%) 82. (0.00000) RY (14) C 2 s( 0.00%)p 1.00( 92.84%)d 0.08( 7.16%) 83. (0.00000) RY (15) C 2 s( 23.68%)p 0.58( 13.72%)d 2.64( 62.60%) 84. (0.00000) RY (16) C 2 s( 0.94%)p73.07( 68.61%)d32.44( 30.46%) 85. (0.00000) RY (17) C 2 s( 83.81%)p 0.02( 1.67%)d 0.17( 14.53%) 86. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 87. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 22.82%)d 3.38( 77.18%) 88. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 3.10%)d31.28( 96.90%) 89. (0.00000) RY (21) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 90. (0.00000) RY (22) C 2 s( 4.05%)p 9.94( 40.29%)d13.73( 55.66%) 91. (0.00629) RY ( 1) C 3 s( 0.09%)p99.99( 86.48%)d99.99( 13.44%) 0.0000 0.0232 0.0103 0.0025 -0.0144 0.0277 0.8917 -0.0055 -0.0471 0.0115 0.2564 -0.0153 -0.0243 0.0000 0.0000 0.0000 0.0000 -0.1160 0.1685 0.0000 0.0000 0.0000 0.0000 -0.1789 0.2357 -0.0628 0.0312 92. (0.00156) RY ( 2) C 3 s( 0.36%)p99.99( 96.87%)d 7.79( 2.78%) 0.0000 -0.0009 0.0436 0.0377 0.0154 -0.0129 0.2785 -0.0477 0.0661 0.0429 -0.8813 0.2619 -0.1928 0.0000 0.0000 0.0000 0.0000 -0.0151 0.1011 0.0000 0.0000 0.0000 0.0000 0.0778 -0.1057 0.0095 -0.0010 93. (0.00097) RY ( 3) C 3 s( 0.00%)p 1.00( 83.53%)d 0.20( 16.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 0.8335 0.3623 -0.0955 0.0000 0.0000 0.3805 -0.0843 0.1114 -0.0209 0.0000 0.0000 0.0000 0.0000 94. (0.00054) RY ( 4) C 3 s( 35.85%)p 0.20( 7.22%)d 1.59( 56.94%) 0.0000 0.0016 0.5958 -0.0506 0.0307 0.0035 -0.2069 -0.0588 -0.0801 0.0015 -0.1198 -0.0579 -0.0417 0.0000 0.0000 0.0000 0.0000 -0.3411 0.0408 0.0000 0.0000 0.0000 0.0000 -0.6072 0.2484 0.1232 -0.0761 95. (0.00037) RY ( 5) C 3 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.0692 0.0111 -0.0280 0.0000 0.0000 -0.3599 -0.1189 0.6778 0.6254 0.0000 0.0000 0.0000 0.0000 96. (0.00034) RY ( 6) C 3 s( 1.70%)p16.29( 27.72%)d41.48( 70.58%) 0.0000 0.0023 0.1188 -0.0426 0.0329 0.0038 -0.0431 -0.0868 -0.1499 -0.0029 0.1448 0.3212 0.3481 0.0000 0.0000 0.0000 0.0000 -0.3791 0.5888 0.0000 0.0000 0.0000 0.0000 0.1808 -0.4202 0.0676 -0.0391 97. (0.00013) RY ( 7) C 3 s( 20.25%)p 0.75( 15.25%)d 3.18( 64.50%) 0.0000 -0.0251 0.4277 -0.1361 -0.0222 0.0054 0.0378 0.1723 -0.2687 -0.0073 0.0429 0.2127 0.0449 0.0000 0.0000 0.0000 0.0000 0.2625 -0.1684 0.0000 0.0000 0.0000 0.0000 -0.0031 -0.2005 -0.6710 0.2391 98. (0.00006) RY ( 8) C 3 s( 26.78%)p 0.35( 9.43%)d 2.38( 63.79%) 99. (0.00003) RY ( 9) C 3 s( 2.93%)p28.12( 82.50%)d 4.97( 14.57%) 100. (0.00002) RY (10) C 3 s( 8.82%)p 7.33( 64.62%)d 3.01( 26.55%) 101. (0.00001) RY (11) C 3 s( 9.49%)p 3.83( 36.36%)d 5.71( 54.15%) 102. (0.00001) RY (12) C 3 s( 7.08%)p 1.20( 8.50%)d11.93( 84.42%) 103. (0.00000) RY (13) C 3 s( 84.30%)p 0.14( 12.14%)d 0.04( 3.57%) 104. (0.00000) RY (14) C 3 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 105. (0.00000) RY (15) C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 106. (0.00000) RY (16) C 3 s( 0.00%)p 1.00( 25.05%)d 2.99( 74.95%) 107. (0.00000) RY (17) C 3 s( 3.28%)p10.44( 34.22%)d19.07( 62.50%) 108. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 4.82%)d19.73( 95.18%) 109. (0.00000) RY (19) C 3 s( 56.08%)p 0.48( 26.64%)d 0.31( 17.28%) 110. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 111. (0.00000) RY (21) C 3 s( 22.66%)p 2.04( 46.11%)d 1.38( 31.24%) 112. (0.00000) RY (22) C 3 s( 20.50%)p 2.25( 46.10%)d 1.63( 33.40%) 113. (0.00659) RY ( 1) C 4 s( 0.11%)p99.99( 88.05%)d99.99( 11.85%) 0.0000 0.0186 0.0065 0.0252 -0.0052 0.0197 0.5364 -0.0495 -0.0143 -0.0152 -0.7671 -0.0176 0.0257 0.0000 0.0000 0.0000 0.0000 0.1890 -0.2794 0.0000 0.0000 0.0000 0.0000 -0.0421 0.0340 -0.0375 0.0192 114. (0.00180) RY ( 2) C 4 s( 0.42%)p99.99( 89.60%)d24.02( 9.98%) 0.0000 0.0111 -0.0174 0.0589 -0.0160 -0.0251 0.7165 -0.2104 0.0227 -0.0276 0.5695 -0.0081 0.1102 0.0000 0.0000 0.0000 0.0000 0.1367 -0.0707 0.0000 0.0000 0.0000 0.0000 0.1344 -0.2088 -0.1113 0.0460 115. (0.00102) RY ( 3) C 4 s( 0.00%)p 1.00( 84.06%)d 0.19( 15.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.8573 0.3064 -0.1080 0.0000 0.0000 0.3542 -0.0101 -0.1519 0.1038 0.0000 0.0000 0.0000 0.0000 116. (0.00068) RY ( 4) C 4 s( 34.77%)p 0.23( 8.07%)d 1.64( 57.16%) 0.0000 -0.0003 0.5838 -0.0832 0.0048 0.0012 -0.2277 -0.1076 -0.0529 -0.0030 0.1115 -0.0118 0.0432 0.0000 0.0000 0.0000 0.0000 0.7050 -0.2382 0.0000 0.0000 0.0000 0.0000 -0.0741 0.0087 0.0897 -0.0653 117. (0.00056) RY ( 5) C 4 s( 0.00%)p 1.00( 4.52%)d21.13( 95.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.1439 0.1355 0.0776 0.0000 0.0000 0.4996 0.2901 0.7388 0.2742 0.0000 0.0000 0.0000 0.0000 118. (0.00030) RY ( 6) C 4 s( 7.78%)p 6.89( 53.64%)d 4.96( 38.58%) 0.0000 0.0079 0.2611 0.0942 0.0261 0.0014 0.1680 0.1392 0.4568 -0.0113 0.0512 0.1079 0.5155 0.0000 0.0000 0.0000 0.0000 -0.1327 0.1821 0.0000 0.0000 0.0000 0.0000 -0.3115 0.4662 0.1291 -0.0635 119. (0.00021) RY ( 7) C 4 s( 1.83%)p44.85( 81.97%)d 8.86( 16.20%) 0.0000 0.0136 0.0489 0.1234 0.0219 -0.0054 0.1147 0.0402 -0.3543 -0.0144 0.0352 0.8023 -0.1851 0.0000 0.0000 0.0000 0.0000 0.0075 0.0587 0.0000 0.0000 0.0000 0.0000 0.1691 0.2756 0.1995 -0.1190 120. (0.00012) RY ( 8) C 4 s( 7.89%)p 3.98( 31.43%)d 7.70( 60.69%) 0.0000 0.0279 0.0497 0.2591 0.0921 0.0184 -0.0420 -0.4315 0.3059 -0.0007 -0.0318 0.0401 -0.1725 0.0000 0.0000 0.0000 0.0000 -0.2202 -0.1921 0.0000 0.0000 0.0000 0.0000 -0.1022 -0.3099 0.6094 -0.2090 121. (0.00007) RY ( 9) C 4 s( 17.55%)p 0.76( 13.38%)d 3.94( 69.07%) 122. (0.00005) RY (10) C 4 s( 0.00%)p 1.00( 22.28%)d 3.49( 77.72%) 123. (0.00005) RY (11) C 4 s( 27.14%)p 1.33( 36.10%)d 1.35( 36.76%) 124. (0.00002) RY (12) C 4 s( 8.18%)p 5.40( 44.17%)d 5.83( 47.65%) 125. (0.00001) RY (13) C 4 s( 20.45%)p 1.05( 21.43%)d 2.84( 58.12%) 126. (0.00000) RY (14) C 4 s( 18.74%)p 2.60( 48.80%)d 1.73( 32.45%) 127. (0.00000) RY (15) C 4 s( 24.66%)p 0.66( 16.21%)d 2.40( 59.13%) 128. (0.00000) RY (16) C 4 s( 39.61%)p 0.51( 20.33%)d 1.01( 40.06%) 129. (0.00000) RY (17) C 4 s( 75.80%)p 0.11( 8.49%)d 0.21( 15.71%) 130. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 131. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 2.22%)d44.05( 97.78%) 132. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 89.09%)d 0.12( 10.91%) 133. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 97.67%)d 0.02( 2.33%) 134. (0.00000) RY (22) C 4 s( 15.25%)p 2.52( 38.45%)d 3.04( 46.30%) 135. (0.00837) RY ( 1) C 5 s( 2.69%)p32.94( 88.59%)d 3.24( 8.72%) 0.0000 -0.0083 0.1626 -0.0183 0.0074 -0.0018 -0.4828 -0.0076 0.0005 0.0154 0.8042 -0.0737 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.0412 0.0083 0.0000 0.0000 0.0000 0.0000 -0.1792 0.2131 0.0859 -0.0237 136. (0.00357) RY ( 2) C 5 s( 2.33%)p34.02( 79.33%)d 7.86( 18.34%) 0.0000 -0.0040 0.0415 0.1468 0.0041 0.0155 0.7414 -0.1704 0.0075 -0.0002 0.4300 0.1643 -0.0485 0.0000 0.0000 0.0000 0.0000 0.2906 -0.2872 0.0000 0.0000 0.0000 0.0000 -0.0492 0.0717 0.0907 -0.0258 137. (0.00095) RY ( 3) C 5 s( 62.55%)p 0.19( 12.16%)d 0.40( 25.28%) 0.0000 0.0086 0.7907 0.0057 -0.0172 -0.0002 0.2490 0.0391 -0.0012 -0.0102 -0.0086 -0.1964 0.1391 0.0000 0.0000 0.0000 0.0000 -0.4471 0.1251 0.0000 0.0000 0.0000 0.0000 0.1502 -0.0683 0.0997 -0.0094 138. (0.00080) RY ( 4) C 5 s( 0.00%)p 1.00( 85.05%)d 0.18( 14.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.8592 0.3344 0.0197 0.0000 0.0000 -0.0482 -0.0453 -0.3713 0.0855 0.0000 0.0000 0.0000 0.0000 139. (0.00061) RY ( 5) C 5 s( 4.04%)p 4.19( 16.93%)d19.54( 79.02%) 0.0000 0.0005 0.1791 -0.0908 0.0117 -0.0073 0.0949 0.2935 -0.0255 -0.0077 -0.2412 -0.0461 -0.1145 0.0000 0.0000 0.0000 0.0000 0.0306 -0.0832 0.0000 0.0000 0.0000 0.0000 -0.8337 0.2893 -0.0167 0.0570 140. (0.00052) RY ( 6) C 5 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 0.0064 0.0862 0.0268 0.0000 0.0000 0.7648 0.6283 -0.0946 -0.0552 0.0000 0.0000 0.0000 0.0000 141. (0.00045) RY ( 7) C 5 s( 20.02%)p 2.16( 43.18%)d 1.84( 36.79%) 0.0000 0.0065 0.2539 0.3683 -0.0080 -0.0087 -0.2149 0.5095 -0.3131 0.0012 -0.0963 0.0405 -0.1304 0.0000 0.0000 0.0000 0.0000 0.3557 -0.3690 0.0000 0.0000 0.0000 0.0000 0.2429 -0.0597 0.1943 -0.0705 142. (0.00029) RY ( 8) C 5 s( 0.00%)p 1.00( 23.97%)d 3.17( 76.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.3753 -0.2802 -0.1421 0.0000 0.0000 0.2450 -0.1132 0.6951 0.4521 0.0000 0.0000 0.0000 0.0000 143. (0.00024) RY ( 9) C 5 s( 23.40%)p 1.49( 34.96%)d 1.78( 41.63%) 0.0000 0.0032 -0.1849 0.4438 0.0542 0.0113 0.1174 0.3825 0.3250 0.0035 0.0322 0.2856 0.0343 0.0000 0.0000 0.0000 0.0000 -0.1987 0.4375 0.0000 0.0000 0.0000 0.0000 0.0846 0.3605 0.1985 -0.0945 144. (0.00015) RY (10) C 5 s( 8.67%)p 6.59( 57.16%)d 3.94( 34.17%) 0.0000 -0.0119 0.2107 -0.2031 -0.0312 0.0041 -0.0470 0.0960 -0.1407 0.0001 0.0028 0.5317 0.5076 0.0000 0.0000 0.0000 0.0000 0.1822 0.0381 0.0000 0.0000 0.0000 0.0000 0.1100 0.2528 -0.4549 0.1550 145. (0.00009) RY (11) C 5 s( 11.09%)p 1.55( 17.20%)d 6.46( 71.70%) 146. (0.00006) RY (12) C 5 s( 24.68%)p 2.45( 60.48%)d 0.60( 14.84%) 147. (0.00003) RY (13) C 5 s( 24.00%)p 1.78( 42.84%)d 1.38( 33.17%) 148. (0.00002) RY (14) C 5 s( 7.43%)p 3.19( 23.73%)d 9.26( 68.84%) 149. (0.00001) RY (15) C 5 s( 12.15%)p 3.30( 40.12%)d 3.93( 47.74%) 150. (0.00000) RY (16) C 5 s( 2.74%)p28.88( 79.02%)d 6.67( 18.24%) 151. (0.00000) RY (17) C 5 s( 4.42%)p 0.06( 0.28%)d21.55( 95.29%) 152. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 2.67%)d36.51( 97.33%) 153. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 79.91%)d 0.25( 20.09%) 154. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 9.34%)d 9.70( 90.66%) 155. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 98.25%)d 0.02( 1.75%) 156. (0.00000) RY (22) C 5 s( 89.88%)p 0.05( 4.10%)d 0.07( 6.02%) 157. (0.00632) RY ( 1) C 6 s( 0.39%)p99.99( 88.79%)d28.09( 10.82%) 0.0000 0.0208 0.0424 -0.0386 0.0118 -0.0268 0.7972 0.0019 0.0404 -0.0051 0.4979 0.0442 0.0139 0.0000 0.0000 0.0000 0.0000 -0.0864 0.1593 0.0000 0.0000 0.0000 0.0000 -0.1607 0.2176 -0.0417 0.0216 158. (0.00271) RY ( 2) C 6 s( 1.45%)p62.62( 90.86%)d 5.30( 7.69%) 0.0000 -0.0098 0.1025 0.0608 0.0150 -0.0064 -0.4391 0.1363 -0.0251 0.0342 0.8291 -0.0652 -0.0618 0.0000 0.0000 0.0000 0.0000 0.1579 -0.1891 0.0000 0.0000 0.0000 0.0000 0.0882 0.0092 0.0847 -0.0338 159. (0.00103) RY ( 3) C 6 s( 0.00%)p 1.00( 79.43%)d 0.26( 20.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.7963 0.3995 0.0236 0.0000 0.0000 0.3952 -0.0208 -0.0894 -0.2026 0.0000 0.0000 0.0000 0.0000 160. (0.00062) RY ( 4) C 6 s( 43.91%)p 0.17( 7.65%)d 1.10( 48.44%) 0.0000 0.0021 0.6515 0.1212 0.0006 -0.0034 -0.2215 -0.0893 0.0754 -0.0078 -0.0213 0.0859 0.0764 0.0000 0.0000 0.0000 0.0000 -0.4717 0.1532 0.0000 0.0000 0.0000 0.0000 -0.4509 0.1174 0.1221 -0.0805 161. (0.00038) RY ( 5) C 6 s( 0.00%)p 1.00( 4.58%)d20.84( 95.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.1970 -0.0567 0.0598 0.0000 0.0000 0.0784 -0.2347 0.8084 0.4894 0.0000 0.0000 0.0000 0.0000 162. (0.00037) RY ( 6) C 6 s( 5.79%)p 3.47( 20.09%)d12.80( 74.12%) 0.0000 -0.0009 0.1777 0.1505 -0.0604 -0.0006 0.0690 0.0966 0.0734 -0.0161 0.0923 0.4149 -0.0224 0.0000 0.0000 0.0000 0.0000 -0.3069 0.2698 0.0000 0.0000 0.0000 0.0000 0.5971 -0.4607 -0.0700 0.0239 163. (0.00029) RY ( 7) C 6 s( 10.70%)p 5.88( 62.93%)d 2.46( 26.37%) 0.0000 0.0096 0.3239 0.0263 0.0364 -0.0100 0.1361 0.0380 -0.2386 -0.0098 -0.0758 0.3173 0.6677 0.0000 0.0000 0.0000 0.0000 0.3734 -0.3124 0.0000 0.0000 0.0000 0.0000 0.0898 0.0208 0.1248 -0.0509 164. (0.00015) RY ( 8) C 6 s( 7.54%)p 5.34( 40.25%)d 6.93( 52.21%) 0.0000 0.0287 0.2256 -0.0394 -0.1486 -0.0154 0.1531 -0.3919 0.0474 -0.0218 -0.0386 -0.4647 -0.0708 0.0000 0.0000 0.0000 0.0000 -0.0437 -0.0958 0.0000 0.0000 0.0000 0.0000 0.4368 0.0689 0.5225 -0.2061 165. (0.00013) RY ( 9) C 6 s( 16.24%)p 2.62( 42.48%)d 2.54( 41.29%) 0.0000 -0.0122 0.1914 0.3527 0.0348 0.0072 0.1364 0.3148 0.3915 -0.0170 -0.0913 -0.3736 0.0746 0.0000 0.0000 0.0000 0.0000 -0.1410 -0.4662 0.0000 0.0000 0.0000 0.0000 0.1289 0.0271 -0.3881 0.0878 166. (0.00005) RY (10) C 6 s( 15.27%)p 1.96( 29.86%)d 3.59( 54.88%) 167. (0.00004) RY (11) C 6 s( 0.00%)p 1.00( 29.84%)d 2.35( 70.16%) 168. (0.00001) RY (12) C 6 s( 1.36%)p34.51( 46.77%)d38.27( 51.87%) 169. (0.00000) RY (13) C 6 s( 13.25%)p 2.46( 32.62%)d 4.09( 54.13%) 170. (0.00000) RY (14) C 6 s( 39.42%)p 0.86( 34.04%)d 0.67( 26.55%) 171. (0.00000) RY (15) C 6 s( 15.47%)p 0.64( 9.88%)d 4.83( 74.66%) 172. (0.00000) RY (16) C 6 s( 25.76%)p 1.49( 38.32%)d 1.39( 35.92%) 173. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 5.17%)d18.34( 94.83%) 174. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 4.93%)d19.27( 95.07%) 175. (0.00000) RY (19) C 6 s( 61.34%)p 0.34( 20.70%)d 0.29( 17.96%) 176. (0.00000) RY (20) C 6 s( 42.28%)p 0.83( 34.91%)d 0.54( 22.81%) 177. (0.00000) RY (21) C 6 s( 0.00%)p 1.00( 76.22%)d 0.31( 23.78%) 178. (0.00000) RY (22) C 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 179. (0.00118) RY ( 1) H 7 s( 98.68%)p 0.01( 1.32%) 0.0040 0.9933 -0.0071 0.0391 0.1080 0.0000 180. (0.00032) RY ( 2) H 7 s( 51.70%)p 0.93( 48.30%) -0.0175 0.0434 0.7175 -0.6874 -0.1027 0.0000 181. (0.00012) RY ( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 182. (0.00008) RY ( 4) H 7 s( 2.53%)p38.51( 97.47%) 183. (0.00002) RY ( 5) H 7 s( 47.17%)p 1.12( 52.83%) 184. (0.01139) RY ( 1) C 8 s( 16.47%)p 5.04( 83.03%)d 0.03( 0.50%) 0.0000 0.0576 0.4012 0.0186 -0.0051 0.0679 -0.8275 -0.0228 -0.0250 0.0384 -0.3714 0.0039 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0544 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0147 0.0373 -0.0141 -0.0134 185. (0.00404) RY ( 2) C 8 s( 35.95%)p 0.44( 15.66%)d 1.35( 48.40%) 0.0000 0.0035 0.5963 0.0625 -0.0029 0.0498 0.3150 -0.1596 -0.0814 -0.0302 -0.0834 0.0745 0.0968 0.0000 0.0000 0.0000 0.0000 -0.3936 0.2693 0.0000 0.0000 0.0000 0.0000 0.5014 -0.0149 0.0541 0.0440 186. (0.00199) RY ( 3) C 8 s( 3.77%)p18.64( 70.34%)d 6.86( 25.89%) 0.0000 0.0120 0.1818 -0.0672 -0.0056 0.0347 0.4110 0.1535 -0.1275 0.0123 -0.6933 -0.0996 -0.0516 0.0000 0.0000 0.0000 0.0000 0.2055 0.1333 0.0000 0.0000 0.0000 0.0000 -0.4388 0.0788 0.0044 -0.0084 187. (0.00128) RY ( 4) C 8 s( 0.00%)p 1.00( 2.78%)d35.01( 97.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0367 -0.1357 0.0875 0.0187 0.0000 0.0000 0.6293 0.1867 0.7074 0.2023 0.0000 0.0000 0.0000 0.0000 188. (0.00031) RY ( 5) C 8 s( 0.54%)p27.45( 14.82%)d99.99( 84.64%) 0.0000 -0.0071 0.0647 0.0258 -0.0223 -0.0149 -0.0290 -0.1047 0.1503 0.0042 0.1939 -0.1707 0.2165 0.0000 0.0000 0.0000 0.0000 0.5012 0.6541 0.0000 0.0000 0.0000 0.0000 0.0412 -0.0892 -0.2848 -0.2767 189. (0.00027) RY ( 6) C 8 s( 3.65%)p 7.02( 25.63%)d19.38( 70.72%) 0.0000 -0.0092 0.1881 0.0275 0.0168 0.0182 -0.0065 0.0164 -0.0736 0.0078 0.1018 -0.2803 0.4015 0.0000 0.0000 0.0000 0.0000 -0.3419 -0.2198 0.0000 0.0000 0.0000 0.0000 -0.3720 -0.5484 -0.2361 -0.2172 190. (0.00017) RY ( 7) C 8 s( 27.04%)p 1.15( 30.99%)d 1.55( 41.97%) 0.0000 -0.0025 0.5096 0.0306 0.0988 0.0192 0.0195 0.1723 -0.0180 0.0087 0.5017 -0.0620 -0.1534 0.0000 0.0000 0.0000 0.0000 0.2158 0.0277 0.0000 0.0000 0.0000 0.0000 -0.3615 0.0128 0.3375 0.3572 191. (0.00014) RY ( 8) C 8 s( 0.00%)p 1.00( 62.09%)d 0.61( 37.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.7275 -0.2503 -0.1694 0.0000 0.0000 0.3483 0.4451 -0.2229 -0.1000 0.0000 0.0000 0.0000 0.0000 192. (0.00003) RY ( 9) C 8 s( 0.00%)p 1.00( 46.37%)d 1.16( 53.63%) 193. (0.00002) RY (10) C 8 s( 36.08%)p 0.55( 19.79%)d 1.22( 44.13%) 194. (0.00002) RY (11) C 8 s( 50.21%)p 0.71( 35.54%)d 0.28( 14.25%) 195. (0.00001) RY (12) C 8 s( 0.67%)p99.99( 92.26%)d10.57( 7.07%) 196. (0.00001) RY (13) C 8 s( 7.77%)p 5.17( 40.18%)d 6.70( 52.05%) 197. (0.00000) RY (14) C 8 s( 3.17%)p 8.93( 28.32%)d21.60( 68.51%) 198. (0.00000) RY (15) C 8 s( 18.42%)p 3.38( 62.28%)d 1.05( 19.30%) 199. (0.00000) RY (16) C 8 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 200. (0.00000) RY (17) C 8 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 201. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 2.86%)d33.99( 97.14%) 202. (0.00000) RY (19) C 8 s( 21.45%)p 2.19( 46.88%)d 1.48( 31.67%) 203. (0.00000) RY (20) C 8 s( 39.60%)p 0.64( 25.46%)d 0.88( 34.94%) 204. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) 205. (0.00000) RY (22) C 8 s( 34.97%)p 0.27( 9.37%)d 1.59( 55.66%) 206. (0.00357) RY ( 1) O 9 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 0.0000 0.0001 -0.0019 0.0026 0.0014 -0.0053 0.3317 0.0764 0.0022 0.0185 -0.9311 -0.0140 0.0074 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0796 0.0000 0.0000 0.0000 0.0000 -0.0280 0.0913 0.0319 -0.0067 207. (0.00074) RY ( 2) O 9 s( 0.00%)p 1.00( 96.24%)d 0.04( 3.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.9783 -0.0703 0.0068 0.0000 0.0000 -0.0384 0.0982 0.1617 0.0194 0.0000 0.0000 0.0000 0.0000 208. (0.00040) RY ( 3) O 9 s( 31.49%)p 2.13( 67.01%)d 0.05( 1.50%) 0.0000 0.0005 0.5612 -0.0028 0.0008 -0.0114 0.3997 -0.6283 -0.0453 -0.0028 0.1024 -0.3202 -0.0215 0.0000 0.0000 0.0000 0.0000 -0.0688 -0.0791 0.0000 0.0000 0.0000 0.0000 -0.0510 -0.0022 -0.0119 0.0350 209. (0.00009) RY ( 4) O 9 s( 12.47%)p 1.36( 16.94%)d 5.66( 70.59%) 210. (0.00002) RY ( 5) O 9 s( 2.21%)p17.65( 38.97%)d26.64( 58.82%) 211. (0.00001) RY ( 6) O 9 s( 46.30%)p 0.72( 33.32%)d 0.44( 20.38%) 212. (0.00001) RY ( 7) O 9 s( 0.00%)p 1.00( 27.94%)d 2.58( 72.06%) 213. (0.00001) RY ( 8) O 9 s( 24.54%)p 1.22( 29.83%)d 1.86( 45.62%) 214. (0.00000) RY ( 9) O 9 s( 5.29%)p17.86( 94.47%)d 0.05( 0.24%) 215. (0.00000) RY (10) O 9 s( 65.37%)p 0.34( 22.14%)d 0.19( 12.49%) 216. (0.00000) RY (11) O 9 s( 12.28%)p 6.08( 74.65%)d 1.06( 13.07%) 217. (0.00000) RY (12) O 9 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 218. (0.00000) RY (13) O 9 s( 10.99%)p 3.33( 36.55%)d 4.77( 52.46%) 219. (0.00000) RY (14) O 9 s( 27.51%)p 0.16( 4.52%)d 2.47( 67.96%) 220. (0.00000) RY (15) O 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 221. (0.00000) RY (16) O 9 s( 46.29%)p 0.30( 13.88%)d 0.86( 39.83%) 222. (0.00000) RY (17) O 9 s( 0.00%)p 1.00( 1.63%)d60.52( 98.37%) 223. (0.00000) RY (18) O 9 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 224. (0.00000) RY (19) O 9 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 225. (0.00000) RY (20) O 9 s( 10.14%)p 1.10( 11.17%)d 7.76( 78.69%) 226. (0.00000) RY (21) O 9 s( 0.72%)p78.95( 56.83%)d58.97( 42.45%) 227. (0.00000) RY (22) O 9 s( 4.43%)p 0.48( 2.13%)d21.10( 93.44%) 228. (0.00260) RY ( 1) H 10 s( 98.44%)p 0.02( 1.56%) 0.0077 0.9921 0.0046 -0.0170 -0.1236 0.0000 229. (0.00017) RY ( 2) H 10 s( 23.87%)p 3.19( 76.13%) -0.0243 -0.0946 0.4787 0.3633 -0.7933 0.0000 230. (0.00007) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 231. (0.00006) RY ( 4) H 10 s( 43.43%)p 1.30( 56.57%) 232. (0.00004) RY ( 5) H 10 s( 34.34%)p 1.91( 65.66%) 233. (0.00109) RY ( 1) H 11 s( 99.11%)p 0.01( 0.89%) 0.0043 0.9955 -0.0116 -0.0737 0.0588 0.0000 234. (0.00029) RY ( 2) H 11 s( 61.93%)p 0.61( 38.07%) -0.0156 0.0674 0.7839 0.4535 -0.4183 0.0000 235. (0.00014) RY ( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 236. (0.00006) RY ( 4) H 11 s( 3.38%)p28.61( 96.62%) 237. (0.00002) RY ( 5) H 11 s( 35.65%)p 1.80( 64.35%) 238. (0.00095) RY ( 1) H 12 s( 90.99%)p 0.10( 9.01%) 0.0082 0.9535 -0.0254 -0.2780 -0.1130 0.0000 239. (0.00016) RY ( 2) H 12 s( 59.42%)p 0.68( 40.58%) -0.0159 0.2169 0.7395 0.6242 0.1270 0.0000 240. (0.00014) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 241. (0.00008) RY ( 4) H 12 s( 0.31%)p99.99( 99.69%) 242. (0.00002) RY ( 5) H 12 s( 49.34%)p 1.03( 50.66%) 243. (0.00074) RY ( 1) H 13 s( 84.90%)p 0.18( 15.10%) 0.0103 0.9208 -0.0315 -0.0654 -0.3831 0.0000 244. (0.00013) RY ( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 245. (0.00012) RY ( 3) H 13 s( 64.78%)p 0.54( 35.22%) -0.0151 0.2752 0.7562 0.1598 0.5715 0.0000 246. (0.00007) RY ( 4) H 13 s( 0.21%)p99.99( 99.79%) 247. (0.00002) RY ( 5) H 13 s( 50.18%)p 0.99( 49.82%) 248. (0.00091) RY ( 1) H 14 s( 91.85%)p 0.09( 8.15%) 0.0076 0.9581 -0.0238 0.1808 -0.2209 0.0000 249. (0.00016) RY ( 2) H 14 s( 60.85%)p 0.64( 39.15%) -0.0150 0.1920 0.7559 -0.5477 0.3027 0.0000 250. (0.00014) RY ( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 251. (0.00007) RY ( 4) H 14 s( 1.52%)p64.59( 98.48%) 252. (0.00002) RY ( 5) H 14 s( 45.84%)p 1.18( 54.16%) 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 =============================================================================== 9. LP ( 1) O 9 -- -- 90.0 25.4 -- -- -- -- 10. LP ( 2) O 9 -- -- 90.0 293.2 -- -- -- -- 11. BD ( 1) C 1- C 2 90.0 198.1 90.0 200.5 2.4 90.0 15.8 2.4 12. BD ( 1) C 1- C 6 90.0 78.1 90.0 75.8 2.3 90.0 260.3 2.2 13. BD ( 2) C 1- C 6 90.0 78.1 1.1 103.4 89.0 1.2 238.9 88.8 15. BD ( 1) C 2- C 3 90.0 138.5 90.0 140.7 2.3 90.0 316.1 2.3 16. BD ( 2) C 2- C 3 90.0 138.5 1.2 118.0 88.9 1.1 344.0 89.0 18. BD ( 1) C 3- C 4 90.0 78.1 90.0 80.6 2.5 90.0 255.5 2.6 20. BD ( 1) C 4- C 5 90.0 18.4 90.0 19.6 1.2 90.0 197.2 1.2 21. BD ( 2) C 4- C 5 90.0 18.4 1.1 357.4 88.9 0.9 207.9 89.1 23. BD ( 1) C 5- C 6 90.0 318.2 90.0 320.0 1.8 -- -- -- 24. BD ( 1) C 5- C 8 90.0 79.0 -- -- -- 90.0 261.2 2.2 27. BD ( 2) C 8- O 9 90.0 24.0 2.8 23.6 87.2 1.2 204.7 88.8 28. BD ( 1) C 8- H 10 90.0 144.4 90.0 141.9 2.5 -- -- -- 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 9. LP ( 1) O 9 42. BD*( 1) C 5- C 8 1.03 1.00 0.029 9. LP ( 1) O 9 184. RY ( 1) C 8 9.85 1.67 0.114 9. LP ( 1) O 9 195. RY (12) C 8 0.89 3.56 0.050 10. LP ( 2) O 9 42. BD*( 1) C 5- C 8 19.13 0.71 0.104 10. LP ( 2) O 9 46. BD*( 1) C 8- H 10 24.43 0.62 0.109 10. LP ( 2) O 9 185. RY ( 2) C 8 2.22 2.13 0.061 10. LP ( 2) O 9 228. RY ( 1) H 10 0.50 0.84 0.018 11. BD ( 1) C 1- C 2 30. BD*( 1) C 1- C 6 2.01 1.18 0.043 11. BD ( 1) C 1- C 2 32. BD*( 1) C 1- H 14 0.78 1.02 0.025 11. BD ( 1) C 1- C 2 33. BD*( 1) C 2- C 3 1.89 1.16 0.042 11. BD ( 1) C 1- C 2 35. BD*( 1) C 2- H 13 0.76 1.02 0.025 11. BD ( 1) C 1- C 2 37. BD*( 1) C 3- H 12 2.20 1.02 0.042 11. BD ( 1) C 1- C 2 43. BD*( 1) C 6- H 7 2.29 1.04 0.044 11. BD ( 1) C 1- C 2 91. RY ( 1) C 3 1.72 1.96 0.052 11. BD ( 1) C 1- C 2 92. RY ( 2) C 3 0.96 1.92 0.038 11. BD ( 1) C 1- C 2 157. RY ( 1) C 6 1.53 1.99 0.049 11. BD ( 1) C 1- C 2 158. RY ( 2) C 6 1.64 1.59 0.046 12. BD ( 1) C 1- C 6 29. BD*( 1) C 1- C 2 1.97 1.16 0.043 12. BD ( 1) C 1- C 6 32. BD*( 1) C 1- H 14 0.89 1.03 0.027 12. BD ( 1) C 1- C 6 35. BD*( 1) C 2- H 13 2.09 1.02 0.041 12. BD ( 1) C 1- C 6 41. BD*( 1) C 5- C 6 2.32 1.16 0.046 12. BD ( 1) C 1- C 6 42. BD*( 1) C 5- C 8 2.86 1.04 0.049 12. BD ( 1) C 1- C 6 43. BD*( 1) C 6- H 7 0.97 1.04 0.028 12. BD ( 1) C 1- C 6 69. RY ( 1) C 2 1.81 1.96 0.053 12. BD ( 1) C 1- C 6 70. RY ( 2) C 2 0.89 1.95 0.037 12. BD ( 1) C 1- C 6 135. RY ( 1) C 5 3.03 1.83 0.066 12. BD ( 1) C 1- C 6 143. RY ( 9) C 5 0.52 4.39 0.043 13. BD ( 2) C 1- C 6 34. BD*( 2) C 2- C 3 21.94 0.28 0.070 13. BD ( 2) C 1- C 6 39. BD*( 2) C 4- C 5 19.45 0.28 0.066 13. BD ( 2) C 1- C 6 71. RY ( 3) C 2 1.09 0.68 0.024 13. BD ( 2) C 1- C 6 138. RY ( 4) C 5 0.78 0.75 0.022 14. BD ( 1) C 1- H 14 33. BD*( 1) C 2- C 3 3.27 1.05 0.052 14. BD ( 1) C 1- H 14 35. BD*( 1) C 2- H 13 0.72 0.91 0.023 14. BD ( 1) C 1- H 14 41. BD*( 1) C 5- C 6 3.18 1.05 0.051 14. BD ( 1) C 1- H 14 43. BD*( 1) C 6- H 7 0.67 0.93 0.022 14. BD ( 1) C 1- H 14 69. RY ( 1) C 2 1.12 1.84 0.041 14. BD ( 1) C 1- H 14 157. RY ( 1) C 6 0.99 1.87 0.038 15. BD ( 1) C 2- C 3 29. BD*( 1) C 1- C 2 1.89 1.16 0.042 15. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 14 2.13 1.03 0.042 15. BD ( 1) C 2- C 3 35. BD*( 1) C 2- H 13 0.76 1.03 0.025 15. BD ( 1) C 2- C 3 36. BD*( 1) C 3- C 4 2.10 1.17 0.044 15. BD ( 1) C 2- C 3 37. BD*( 1) C 3- H 12 0.82 1.02 0.026 15. BD ( 1) C 2- C 3 40. BD*( 1) C 4- H 11 2.39 1.02 0.044 15. BD ( 1) C 2- C 3 47. RY ( 1) C 1 1.86 1.96 0.054 15. BD ( 1) C 2- C 3 48. RY ( 2) C 1 0.86 1.96 0.037 15. BD ( 1) C 2- C 3 113. RY ( 1) C 4 1.59 1.98 0.050 15. BD ( 1) C 2- C 3 114. RY ( 2) C 4 1.43 1.59 0.043 16. BD ( 2) C 2- C 3 31. BD*( 2) C 1- C 6 18.09 0.29 0.064 16. BD ( 2) C 2- C 3 39. BD*( 2) C 4- C 5 22.33 0.28 0.071 16. BD ( 2) C 2- C 3 49. RY ( 3) C 1 1.42 0.65 0.027 16. BD ( 2) C 2- C 3 115. RY ( 3) C 4 0.98 0.68 0.023 16. BD ( 2) C 2- C 3 117. RY ( 5) C 4 0.63 2.33 0.034 17. BD ( 1) C 2- H 13 30. BD*( 1) C 1- C 6 3.26 1.07 0.053 17. BD ( 1) C 2- H 13 32. BD*( 1) C 1- H 14 0.73 0.92 0.023 17. BD ( 1) C 2- H 13 36. BD*( 1) C 3- C 4 3.33 1.06 0.053 17. BD ( 1) C 2- H 13 37. BD*( 1) C 3- H 12 0.74 0.91 0.023 17. BD ( 1) C 2- H 13 47. RY ( 1) C 1 1.21 1.85 0.042 17. BD ( 1) C 2- H 13 91. RY ( 1) C 3 1.20 1.86 0.042 18. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 2.05 1.17 0.044 18. BD ( 1) C 3- C 4 35. BD*( 1) C 2- H 13 2.12 1.03 0.042 18. BD ( 1) C 3- C 4 37. BD*( 1) C 3- H 12 0.87 1.02 0.027 18. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 2.28 1.16 0.046 18. BD ( 1) C 3- C 4 40. BD*( 1) C 4- H 11 0.92 1.02 0.027 18. BD ( 1) C 3- C 4 42. BD*( 1) C 5- C 8 2.85 1.04 0.049 18. BD ( 1) C 3- C 4 69. RY ( 1) C 2 1.80 1.96 0.053 18. BD ( 1) C 3- C 4 70. RY ( 2) C 2 0.82 1.95 0.036 18. BD ( 1) C 3- C 4 135. RY ( 1) C 5 1.36 1.83 0.045 18. BD ( 1) C 3- C 4 136. RY ( 2) C 5 2.07 2.17 0.060 19. BD ( 1) C 3- H 12 29. BD*( 1) C 1- C 2 3.25 1.05 0.052 19. BD ( 1) C 3- H 12 35. BD*( 1) C 2- H 13 0.72 0.91 0.023 19. BD ( 1) C 3- H 12 38. BD*( 1) C 4- C 5 3.16 1.05 0.051 19. BD ( 1) C 3- H 12 40. BD*( 1) C 4- H 11 0.68 0.91 0.022 19. BD ( 1) C 3- H 12 69. RY ( 1) C 2 1.18 1.85 0.042 19. BD ( 1) C 3- H 12 113. RY ( 1) C 4 1.01 1.87 0.039 20. BD ( 1) C 4- C 5 36. BD*( 1) C 3- C 4 2.11 1.17 0.044 20. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 12 2.14 1.02 0.042 20. BD ( 1) C 4- C 5 40. BD*( 1) C 4- H 11 0.85 1.02 0.026 20. BD ( 1) C 4- C 5 41. BD*( 1) C 5- C 6 2.84 1.16 0.051 20. BD ( 1) C 4- C 5 42. BD*( 1) C 5- C 8 1.09 1.04 0.030 20. BD ( 1) C 4- C 5 43. BD*( 1) C 6- H 7 2.04 1.04 0.041 20. BD ( 1) C 4- C 5 44. BD*( 1) C 8- O 9 1.20 1.21 0.034 20. BD ( 1) C 4- C 5 91. RY ( 1) C 3 1.91 1.97 0.055 20. BD ( 1) C 4- C 5 92. RY ( 2) C 3 0.88 1.92 0.037 20. BD ( 1) C 4- C 5 157. RY ( 1) C 6 1.67 1.99 0.051 21. BD ( 2) C 4- C 5 31. BD*( 2) C 1- C 6 20.41 0.29 0.068 21. BD ( 2) C 4- C 5 34. BD*( 2) C 2- C 3 18.59 0.28 0.065 21. BD ( 2) C 4- C 5 45. BD*( 2) C 8- O 9 23.70 0.27 0.071 21. BD ( 2) C 4- C 5 93. RY ( 3) C 3 1.38 0.65 0.027 21. BD ( 2) C 4- C 5 159. RY ( 3) C 6 2.03 0.82 0.037 21. BD ( 2) C 4- C 5 187. RY ( 4) C 8 0.61 1.97 0.031 22. BD ( 1) C 4- H 11 33. BD*( 1) C 2- C 3 3.21 1.06 0.052 22. BD ( 1) C 4- H 11 37. BD*( 1) C 3- H 12 0.69 0.92 0.022 22. BD ( 1) C 4- H 11 41. BD*( 1) C 5- C 6 4.02 1.05 0.058 22. BD ( 1) C 4- H 11 42. BD*( 1) C 5- C 8 0.60 0.93 0.021 22. BD ( 1) C 4- H 11 91. RY ( 1) C 3 1.16 1.86 0.041 22. BD ( 1) C 4- H 11 135. RY ( 1) C 5 0.92 1.72 0.036 23. BD ( 1) C 5- C 6 30. BD*( 1) C 1- C 6 2.12 1.17 0.044 23. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 14 2.20 1.02 0.042 23. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 2.82 1.16 0.051 23. BD ( 1) C 5- C 6 40. BD*( 1) C 4- H 11 2.22 1.02 0.042 23. BD ( 1) C 5- C 6 42. BD*( 1) C 5- C 8 1.45 1.03 0.035 23. BD ( 1) C 5- C 6 43. BD*( 1) C 6- H 7 0.82 1.03 0.026 23. BD ( 1) C 5- C 6 46. BD*( 1) C 8- H 10 1.01 0.94 0.028 23. BD ( 1) C 5- C 6 47. RY ( 1) C 1 1.90 1.96 0.054 23. BD ( 1) C 5- C 6 48. RY ( 2) C 1 0.87 1.95 0.037 23. BD ( 1) C 5- C 6 113. RY ( 1) C 4 1.43 1.97 0.047 23. BD ( 1) C 5- C 6 184. RY ( 1) C 8 1.03 1.70 0.037 23. BD ( 1) C 5- C 6 186. RY ( 3) C 8 0.72 1.98 0.034 24. BD ( 1) C 5- C 8 30. BD*( 1) C 1- C 6 2.03 1.16 0.043 24. BD ( 1) C 5- C 8 36. BD*( 1) C 3- C 4 2.02 1.15 0.043 24. BD ( 1) C 5- C 8 38. BD*( 1) C 4- C 5 1.30 1.15 0.034 24. BD ( 1) C 5- C 8 41. BD*( 1) C 5- C 6 1.17 1.14 0.033 24. BD ( 1) C 5- C 8 44. BD*( 1) C 8- O 9 0.61 1.20 0.024 24. BD ( 1) C 5- C 8 113. RY ( 1) C 4 1.86 1.96 0.054 24. BD ( 1) C 5- C 8 157. RY ( 1) C 6 1.62 1.97 0.050 24. BD ( 1) C 5- C 8 206. RY ( 1) O 9 1.28 1.43 0.038 25. BD ( 1) C 6- H 7 29. BD*( 1) C 1- C 2 3.33 1.04 0.052 25. BD ( 1) C 6- H 7 32. BD*( 1) C 1- H 14 0.78 0.91 0.024 25. BD ( 1) C 6- H 7 38. BD*( 1) C 4- C 5 4.11 1.04 0.058 25. BD ( 1) C 6- H 7 42. BD*( 1) C 5- C 8 0.57 0.92 0.021 25. BD ( 1) C 6- H 7 47. RY ( 1) C 1 1.12 1.84 0.041 25. BD ( 1) C 6- H 7 135. RY ( 1) C 5 1.25 1.71 0.041 26. BD ( 1) C 8- O 9 38. BD*( 1) C 4- C 5 0.95 1.47 0.033 26. BD ( 1) C 8- O 9 42. BD*( 1) C 5- C 8 0.89 1.35 0.031 26. BD ( 1) C 8- O 9 135. RY ( 1) C 5 0.82 2.14 0.037 26. BD ( 1) C 8- O 9 136. RY ( 2) C 5 1.50 2.48 0.054 27. BD ( 2) C 8- O 9 39. BD*( 2) C 4- C 5 5.93 0.40 0.044 28. BD ( 1) C 8- H 10 41. BD*( 1) C 5- C 6 3.60 1.06 0.055 28. BD ( 1) C 8- H 10 135. RY ( 1) C 5 0.58 1.74 0.028 28. BD ( 1) C 8- H 10 136. RY ( 2) C 5 0.60 2.07 0.031 28. BD ( 1) C 8- H 10 206. RY ( 1) O 9 1.05 1.34 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H6O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19384 2. CR ( 1) C 2 1.99999 -10.19871 3. CR ( 1) C 3 1.99999 -10.19506 4. CR ( 1) C 4 1.99999 -10.20005 5. CR ( 1) C 5 1.99999 -10.19708 6. CR ( 1) C 6 1.99999 -10.19432 7. CR ( 1) C 8 1.99999 -10.26490 8. CR ( 1) O 9 2.00000 -19.12515 9. LP ( 1) O 9 1.98501 -0.57140 184(v),42(v),195(v) 10. LP ( 2) O 9 1.88010 -0.27617 46(v),42(v),185(v),228(r) 11. BD ( 1) C 1- C 2 1.97933 -0.60939 43(v),37(v),30(g),33(g) 91(v),158(v),157(v),92(v) 32(g),35(g) 12. BD ( 1) C 1- C 6 1.97860 -0.61016 135(v),42(v),41(g),35(v) 29(g),69(v),43(g),32(g) 70(v),143(v) 13. BD ( 2) C 1- C 6 1.65478 -0.26755 34(v),39(v),71(v),138(v) 14. BD ( 1) C 1- H 14 1.98101 -0.49729 33(v),41(v),69(v),157(v) 35(v),43(v) 15. BD ( 1) C 2- C 3 1.97899 -0.61155 40(v),32(v),36(g),29(g) 47(v),113(v),114(v),48(v) 37(g),35(g) 16. BD ( 2) C 2- C 3 1.64869 -0.26960 39(v),31(v),49(v),115(v) 117(v) 17. BD ( 1) C 2- H 13 1.98092 -0.50057 36(v),30(v),47(v),91(v) 37(v),32(v) 18. BD ( 1) C 3- C 4 1.97842 -0.61216 42(v),38(g),35(v),136(v) 33(g),69(v),135(v),40(g) 37(g),70(v) 19. BD ( 1) C 3- H 12 1.98111 -0.49957 29(v),38(v),69(v),113(v) 35(v),40(v) 20. BD ( 1) C 4- C 5 1.97544 -0.61084 41(g),37(v),36(g),43(v) 91(v),157(v),44(v),42(g) 92(v),40(g) 21. BD ( 2) C 4- C 5 1.63589 -0.26901 45(v),31(v),34(v),159(v) 93(v),187(v) 22. BD ( 1) C 4- H 11 1.97964 -0.50284 41(v),33(v),91(v),135(v) 37(v),42(v) 23. BD ( 1) C 5- C 6 1.97295 -0.60482 38(g),40(v),32(v),30(g) 47(v),42(g),113(v),184(v) 46(v),48(v),43(g),186(v) 24. BD ( 1) C 5- C 8 1.98170 -0.59416 30(v),36(v),113(v),157(v) 38(g),206(v),41(g),44(g) 25. BD ( 1) C 6- H 7 1.97927 -0.49122 38(v),29(v),135(v),47(v) 32(v),42(v) 26. BD ( 1) C 8- O 9 1.99528 -0.92000 136(v),38(v),42(g),135(v) 27. BD ( 2) C 8- O 9 1.97987 -0.38987 39(v) 28. BD ( 1) C 8- H 10 1.98696 -0.51332 41(v),206(v),136(v),135(v) ------ non-Lewis ---------------------------------- 29. BD*( 1) C 1- C 2 0.01594 0.54803 30. BD*( 1) C 1- C 6 0.01408 0.56575 31. BD*( 2) C 1- C 6 0.27829 0.01828 32. BD*( 1) C 1- H 14 0.01467 0.41501 33. BD*( 1) C 2- C 3 0.01560 0.55296 34. BD*( 2) C 2- C 3 0.31426 0.01196 35. BD*( 1) C 2- H 13 0.01369 0.41422 36. BD*( 1) C 3- C 4 0.01437 0.55444 37. BD*( 1) C 3- H 12 0.01444 0.41244 38. BD*( 1) C 4- C 5 0.02170 0.55161 39. BD*( 2) C 4- C 5 0.36944 0.01261 40. BD*( 1) C 4- H 11 0.01607 0.41029 41. BD*( 1) C 5- C 6 0.02456 0.54963 42. BD*( 1) C 5- C 8 0.06089 0.42918 43. BD*( 1) C 6- H 7 0.01528 0.42832 44. BD*( 1) C 8- O 9 0.00318 0.60366 45. BD*( 2) C 8- O 9 0.10725 0.00060 46. BD*( 1) C 8- H 10 0.06782 0.33883 47. RY ( 1) C 1 0.00622 1.35275 48. RY ( 2) C 1 0.00150 1.34621 49. RY ( 3) C 1 0.00086 0.38158 50. RY ( 4) C 1 0.00054 1.94148 51. RY ( 5) C 1 0.00040 2.30548 52. RY ( 6) C 1 0.00033 2.66274 53. RY ( 7) C 1 0.00010 2.39508 54. RY ( 8) C 1 0.00005 2.13802 55. RY ( 9) C 1 0.00003 1.48965 56. RY (10) C 1 0.00002 3.74487 57. RY (11) C 1 0.00001 2.91073 58. RY (12) C 1 0.00001 2.97258 59. RY (13) C 1 0.00001 0.87861 60. RY (14) C 1 0.00000 4.74533 61. RY (15) C 1 0.00000 3.19787 62. RY (16) C 1 0.00000 2.91252 63. RY (17) C 1 0.00000 2.70462 64. RY (18) C 1 0.00000 6.61861 65. RY (19) C 1 0.00000 2.44982 66. RY (20) C 1 0.00000 2.70510 67. RY (21) C 1 0.00000 9.53845 68. RY (22) C 1 0.00000 0.96865 69. RY ( 1) C 2 0.00605 1.34668 70. RY ( 2) C 2 0.00139 1.34041 71. RY ( 3) C 2 0.00088 0.41216 72. RY ( 4) C 2 0.00058 1.96567 73. RY ( 5) C 2 0.00043 2.50889 74. RY ( 6) C 2 0.00039 2.27918 75. RY ( 7) C 2 0.00009 3.18899 76. RY ( 8) C 2 0.00003 1.88691 77. RY ( 9) C 2 0.00003 2.01207 78. RY (10) C 2 0.00002 3.34936 79. RY (11) C 2 0.00001 2.99018 80. RY (12) C 2 0.00001 3.52819 81. RY (13) C 2 0.00000 1.62073 82. RY (14) C 2 0.00000 0.51340 83. RY (15) C 2 0.00000 3.33891 84. RY (16) C 2 0.00000 2.59573 85. RY (17) C 2 0.00000 17.40176 86. RY (18) C 2 0.00000 1.93152 87. RY (19) C 2 0.00000 1.16664 88. RY (20) C 2 0.00000 3.09431 89. RY (21) C 2 0.00000 2.69016 90. RY (22) C 2 0.00000 2.91204 91. RY ( 1) C 3 0.00629 1.35551 92. RY ( 2) C 3 0.00156 1.30674 93. RY ( 3) C 3 0.00097 0.38442 94. RY ( 4) C 3 0.00054 2.10905 95. RY ( 5) C 3 0.00037 2.65745 96. RY ( 6) C 3 0.00034 2.63553 97. RY ( 7) C 3 0.00013 1.75300 98. RY ( 8) C 3 0.00006 2.13621 99. RY ( 9) C 3 0.00003 1.90208 100. RY (10) C 3 0.00002 2.88485 101. RY (11) C 3 0.00001 2.47046 102. RY (12) C 3 0.00001 4.00244 103. RY (13) C 3 0.00000 3.95682 104. RY (14) C 3 0.00000 0.70870 105. RY (15) C 3 0.00000 2.74789 106. RY (16) C 3 0.00000 0.92801 107. RY (17) C 3 0.00000 2.31746 108. RY (18) C 3 0.00000 3.01090 109. RY (19) C 3 0.00000 10.96462 110. RY (20) C 3 0.00000 1.91106 111. RY (21) C 3 0.00000 4.15004 112. RY (22) C 3 0.00000 5.18641 113. RY ( 1) C 4 0.00659 1.36574 114. RY ( 2) C 4 0.00180 0.97398 115. RY ( 3) C 4 0.00102 0.41396 116. RY ( 4) C 4 0.00068 1.81915 117. RY ( 5) C 4 0.00056 2.06217 118. RY ( 6) C 4 0.00030 3.12288 119. RY ( 7) C 4 0.00021 1.66829 120. RY ( 8) C 4 0.00012 1.98114 121. RY ( 9) C 4 0.00007 1.85766 122. RY (10) C 4 0.00005 0.97772 123. RY (11) C 4 0.00005 3.35406 124. RY (12) C 4 0.00002 2.70666 125. RY (13) C 4 0.00001 2.95348 126. RY (14) C 4 0.00000 3.13421 127. RY (15) C 4 0.00000 4.38953 128. RY (16) C 4 0.00000 7.69207 129. RY (17) C 4 0.00000 12.63854 130. RY (18) C 4 0.00000 2.90910 131. RY (19) C 4 0.00000 2.76860 132. RY (20) C 4 0.00000 0.45078 133. RY (21) C 4 0.00000 2.80656 134. RY (22) C 4 0.00000 3.07651 135. RY ( 1) C 5 0.00837 1.22188 136. RY ( 2) C 5 0.00357 1.55893 137. RY ( 3) C 5 0.00095 1.18428 138. RY ( 4) C 5 0.00080 0.48283 139. RY ( 5) C 5 0.00061 2.56640 140. RY ( 6) C 5 0.00052 2.29243 141. RY ( 7) C 5 0.00045 3.61316 142. RY ( 8) C 5 0.00029 1.67967 143. RY ( 9) C 5 0.00024 3.78037 144. RY (10) C 5 0.00015 3.48495 145. RY (11) C 5 0.00009 2.96092 146. RY (12) C 5 0.00006 1.55698 147. RY (13) C 5 0.00003 1.77283 148. RY (14) C 5 0.00002 3.29840 149. RY (15) C 5 0.00001 3.04681 150. RY (16) C 5 0.00000 3.18915 151. RY (17) C 5 0.00000 3.51603 152. RY (18) C 5 0.00000 2.28150 153. RY (19) C 5 0.00000 0.78311 154. RY (20) C 5 0.00000 2.78781 155. RY (21) C 5 0.00000 2.57725 156. RY (22) C 5 0.00000 15.98718 157. RY ( 1) C 6 0.00632 1.37649 158. RY ( 2) C 6 0.00271 0.98481 159. RY ( 3) C 6 0.00103 0.55574 160. RY ( 4) C 6 0.00062 2.66946 161. RY ( 5) C 6 0.00038 2.23385 162. RY ( 6) C 6 0.00037 2.51036 163. RY ( 7) C 6 0.00029 3.10900 164. RY ( 8) C 6 0.00015 1.56643 165. RY ( 9) C 6 0.00013 3.45458 166. RY (10) C 6 0.00005 3.78065 167. RY (11) C 6 0.00004 1.33766 168. RY (12) C 6 0.00001 2.71550 169. RY (13) C 6 0.00000 3.68458 170. RY (14) C 6 0.00000 4.73089 171. RY (15) C 6 0.00000 3.33125 172. RY (16) C 6 0.00000 5.23895 173. RY (17) C 6 0.00000 1.74342 174. RY (18) C 6 0.00000 2.86025 175. RY (19) C 6 0.00000 5.71529 176. RY (20) C 6 0.00000 3.01317 177. RY (21) C 6 0.00000 0.91094 178. RY (22) C 6 0.00000 2.77486 179. RY ( 1) H 7 0.00118 0.93944 180. RY ( 2) H 7 0.00032 2.72695 181. RY ( 3) H 7 0.00012 1.81243 182. RY ( 4) H 7 0.00008 2.30105 183. RY ( 5) H 7 0.00002 2.08950 184. RY ( 1) C 8 0.01139 1.09448 185. RY ( 2) C 8 0.00404 1.85304 186. RY ( 3) C 8 0.00199 1.37898 187. RY ( 4) C 8 0.00128 1.69727 188. RY ( 5) C 8 0.00031 2.29189 189. RY ( 6) C 8 0.00027 2.57594 190. RY ( 7) C 8 0.00017 1.33809 191. RY ( 8) C 8 0.00014 0.60948 192. RY ( 9) C 8 0.00003 0.90075 193. RY (10) C 8 0.00002 3.42002 194. RY (11) C 8 0.00002 13.53198 195. RY (12) C 8 0.00001 2.98942 196. RY (13) C 8 0.00001 2.69579 197. RY (14) C 8 0.00000 2.82669 198. RY (15) C 8 0.00000 2.19569 199. RY (16) C 8 0.00000 2.29242 200. RY (17) C 8 0.00000 3.04837 201. RY (18) C 8 0.00000 2.74644 202. RY (19) C 8 0.00000 3.63146 203. RY (20) C 8 0.00000 2.34452 204. RY (21) C 8 0.00000 0.88900 205. RY (22) C 8 0.00000 2.52837 206. RY ( 1) O 9 0.00357 0.83092 207. RY ( 2) O 9 0.00074 0.52433 208. RY ( 3) O 9 0.00040 1.11449 209. RY ( 4) O 9 0.00009 2.64197 210. RY ( 5) O 9 0.00002 1.91926 211. RY ( 6) O 9 0.00001 2.59715 212. RY ( 7) O 9 0.00001 1.47485 213. RY ( 8) O 9 0.00001 1.84267 214. RY ( 9) O 9 0.00000 4.23654 215. RY (10) O 9 0.00000 2.30348 216. RY (11) O 9 0.00000 7.69208 217. RY (12) O 9 0.00000 1.15257 218. RY (13) O 9 0.00000 4.57706 219. RY (14) O 9 0.00000 17.15813 220. RY (15) O 9 0.00000 4.97979 221. RY (16) O 9 0.00000 25.70508 222. RY (17) O 9 0.00000 1.83407 223. RY (18) O 9 0.00000 6.76047 224. RY (19) O 9 0.00000 6.79364 225. RY (20) O 9 0.00000 9.21871 226. RY (21) O 9 0.00000 3.28661 227. RY (22) O 9 0.00000 8.60102 228. RY ( 1) H 10 0.00260 0.56541 229. RY ( 2) H 10 0.00017 2.60336 230. RY ( 3) H 10 0.00007 1.74811 231. RY ( 4) H 10 0.00006 2.23988 232. RY ( 5) H 10 0.00004 2.24762 233. RY ( 1) H 11 0.00109 0.93725 234. RY ( 2) H 11 0.00029 2.70128 235. RY ( 3) H 11 0.00014 1.79945 236. RY ( 4) H 11 0.00006 2.24509 237. RY ( 5) H 11 0.00002 2.16158 238. RY ( 1) H 12 0.00095 1.08081 239. RY ( 2) H 12 0.00016 2.48819 240. RY ( 3) H 12 0.00014 1.79330 241. RY ( 4) H 12 0.00008 2.27378 242. RY ( 5) H 12 0.00002 2.15361 243. RY ( 1) H 13 0.00074 1.28154 244. RY ( 2) H 13 0.00013 1.78427 245. RY ( 3) H 13 0.00012 2.30728 246. RY ( 4) H 13 0.00007 2.26155 247. RY ( 5) H 13 0.00002 2.11855 248. RY ( 1) H 14 0.00091 1.08202 249. RY ( 2) H 14 0.00016 2.49341 250. RY ( 3) H 14 0.00014 1.80053 251. RY ( 4) H 14 0.00007 2.24570 252. RY ( 5) H 14 0.00002 2.18594 ------------------------------- Total Lewis 54.51385 ( 97.3462%) Valence non-Lewis 1.38151 ( 2.4670%) Rydberg non-Lewis 0.10464 ( 0.1869%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 9 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 10 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3437859 words of 99797000 available 51 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 58 bonding pattern(s); 2 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 Reference 1: rho*=1.48615, f(w)=0.96685 converged after 121 iterations Reference 2: rho*=1.54330, f(w)=0.96847 converged after 119 iterations Multi-ref( 2): D(W)=0.04308, F(W)=0.30586 converged after 205 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50951 1.48615 0.05389 0.96685 0.97916 0.97916 2 0.49049 1.54330 0.05667 0.96847 0.98017 0.98017 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 1 0 0 0 0 9. O 0 0 0 0 0 0 0 2 2 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 33.99 2* 31.42 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 3.74 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 4 (2) 2.98 ( C 4- C 5), C 5- C 8, ( C 8- O 9), O 9 5 2.73 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- O 9), O 9 6 2.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 7 1.94 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 8 1.82 C 8- O 9, ( C 8- H 10), ( O 9), H 10 9 1.75 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- O 9, ( C 8- H 10), ( O 9), H 10 10 (2) 1.49 ( C 5- C 8), C 8- O 9, C 5, ( O 9) 11 (2) 1.44 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 5- C 8), C 8- O 9, C 5, ( O 9) 12 1.43 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 13 1.04 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 14 0.45 ( C 4- C 5), C 5- C 8, ( C 8- O 9), C 4 15 0.43 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- O 9), C 6 16 0.41 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 17 0.39 C 1- C 2, ( C 1- C 6), ( C 2- H 13), ( C 4- C 5), C 5- C 6, H 13 18 0.31 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 19 0.30 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 20 0.29 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 21 0.28 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 22 0.27 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 23 0.26 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 24 0.25 C 1- C 6, ( C 1- H 14), ( C 5- C 6), H 14 25 0.25 ( C 1- C 2), ( C 1- C 6), C 1, C 2 26 0.24 ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 1, C 2 27 0.24 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 28 0.24 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3- C 4, ( C 4- C 5), H 14 29 0.24 ( C 5- C 6), C 5- C 8, ( C 8- H 10), C 6 30 0.23 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 31 0.23 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 11), C 5- C 6, C 2 32 0.23 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- H 10), C 6 33 0.23 ( C 1- C 2), C 2- C 3, ( C 3- H 12), H 12 34 0.22 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 35 0.22 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, H 12 36 0.22 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 37 0.22 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4 38 0.21 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 14), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 39 0.21 C 1- C 2, ( C 1- H 14), ( C 2- C 3), H 14 40 0.21 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 41 0.21 C 1- C 2, ( C 1- C 6), ( C 2- H 13), C 6 42 0.21 C 1- C 2, ( C 1- C 6), ( C 2- H 13), ( C 4- C 5), C 5- C 6, C 4 43 0.20 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 14), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, H 14 44 0.20 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 45 0.20 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 13), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 46 0.20 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 11), C 5- C 6, H 11 47 0.19 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), H 7 48 0.19 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 49 0.19 C 1- C 6, ( C 1- H 14), ( C 5- C 6), C 5 50 0.19 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 6 51 0.19 C 3- C 4, ( C 3- H 12), ( C 4- C 5), H 12 52 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, H 12 53 0.18 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 54 0.17 ( C 3- C 4), C 4- C 5, ( C 5- C 8), C 3 55 0.16 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- C 8), C 3 56 0.16 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 1 57 0.15 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- C 8), C 1 58 0.15 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 8, ( C 8- O 9), O 9 59 0.13 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 8 60 0.12 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 61 0.12 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- C 8), C 8 62 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 63 0.12 ( C 1- C 2), C 2- C 3, ( C 3- H 12), C 1 64 0.11 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, C 1 65-101 0.68 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0310 1.4596 0.0000 0.0000 0.0000 1.4989 0.0000 0.0000 0.0000 c --- 1.4098 0.0000 0.0000 0.0000 1.4424 0.0000 0.0000 0.0000 i --- 0.0498 0.0000 0.0000 0.0000 0.0565 0.0000 0.0000 0.0000 2. C t 1.4596 0.0127 1.4975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4098 --- 1.4441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0498 --- 0.0534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4975 0.0315 1.4704 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4441 --- 1.4132 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0534 --- 0.0572 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4704 0.0313 1.4525 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4132 --- 1.3878 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0572 --- 0.0647 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4525 0.0788 1.4250 0.0000 1.0323 0.0000 c 0.0000 0.0000 0.0000 1.3878 --- 1.3467 0.0000 0.9109 0.0000 i 0.0000 0.0000 0.0000 0.0647 --- 0.0783 0.0000 0.1213 0.0000 6. C t 1.4989 0.0000 0.0000 0.0000 1.4250 0.0299 0.9830 0.0000 0.0000 c 1.4424 0.0000 0.0000 0.0000 1.3467 --- 0.7543 0.0000 0.0000 i 0.0565 0.0000 0.0000 0.0000 0.0783 --- 0.2287 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9830 0.0085 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7543 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 1.0323 0.0000 0.0000 0.0030 1.9976 c 0.0000 0.0000 0.0000 0.0000 0.9109 0.0000 0.0000 --- 1.3098 i 0.0000 0.0000 0.0000 0.0000 0.1213 0.0000 0.0000 --- 0.6878 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9976 1.9937 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3098 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6878 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9595 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8216 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1379 0.0000 11. H t 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2102 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9830 c 0.0000 0.0000 0.0000 0.0000 0.7715 i 0.0000 0.0000 0.0000 0.0000 0.2114 2. C t 0.0000 0.0000 0.0000 0.9832 0.0000 c 0.0000 0.0000 0.0000 0.7748 0.0000 i 0.0000 0.0000 0.0000 0.2083 0.0000 3. C t 0.0000 0.0000 0.9843 0.0000 0.0000 c 0.0000 0.0000 0.7735 0.0000 0.0000 i 0.0000 0.0000 0.2108 0.0000 0.0000 4. C t 0.0000 0.9817 0.0000 0.0000 0.0000 c 0.0000 0.7715 0.0000 0.0000 0.0000 i 0.0000 0.2102 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9595 0.0000 0.0000 0.0000 0.0000 c 0.8216 0.0000 0.0000 0.0000 0.0000 i 0.1379 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0358 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. H t 0.0000 0.0098 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. H t 0.0000 0.0000 0.0081 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0085 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 0.0091 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9415 3.6238 0.3177 2. C 3.9402 3.6287 0.3115 3. C 3.9522 3.6308 0.3214 4. C 3.9046 3.5725 0.3321 5. C 3.9098 3.6455 0.2643 6. C 3.9069 3.5435 0.3634 7. H 0.9830 0.7543 0.2287 8. C 3.9893 3.0423 0.9470 9. O 1.9976 1.3098 0.6878 10. H 0.9595 0.8216 0.1379 11. H 0.9817 0.7715 0.2102 12. H 0.9843 0.7735 0.2108 13. H 0.9832 0.7748 0.2083 14. H 0.9830 0.7715 0.2114 $NRTSTR STR ! Wgt = 33.99% LONE 9 2 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 10 END END STR ! Wgt = 31.42% LONE 9 2 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 10 END END $END Maximum scratch memory used by NBO was 3649514 words Maximum scratch memory used by G09NBO was 352680 words Read Unf file /scratch/webmo-13362/124581/Gau-10900.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Benzaldehyde NAtoms= 14 NBasis= 252 NBsUse= 252 ICharg= 0 Multip= 1 NE= 56 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= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -345.678067073 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C7H6O1\ZDANOVSKAIA\24-May -2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Co nnectivity\\Benzaldehyde\\0,1\C\C,1,1.395730409\C,2,1.391362516,1,120. 3456397\C,3,1.38969819,2,119.6515706,1,0.,0\C,4,1.396270581,3,120.2437 437,2,0.,0\C,1,1.385650871,2,120.0451659,3,0.,0\H,6,1.083015696,1,121. 4421405,2,180.,0\C,5,1.478717484,6,120.7934378,1,180.,0\O,8,1.20981927 4,5,124.9721212,6,0.,0\H,8,1.110261077,5,114.6059628,6,180.,0\H,4,1.08 5077959,5,119.4530409,6,180.,0\H,3,1.083192384,4,120.2154405,5,180.,0\ H,2,1.083688211,1,119.8024158,6,180.,0\H,1,1.083406674,2,119.8925127,3 ,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-345.6780671\RMSD=7.90 6e-09\Dipole=-0.7019736,0.,1.2037365\Quadrupole=2.7439284,-1.4680845,- 1.275844,0.,4.5379772,0.\PG=CS [SG(C7H6O1)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 6 minutes 55.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 10:24:16 2017.