Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261956/Gau-343532.inp" -scrdir="/scratch/webmo-1704971/261956/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 343533. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-May-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- C6H6 ---- 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 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39187 B2 1.39187 B3 1.39187 B4 1.39187 B5 1.39187 B6 1.08371 B7 1.08371 B8 1.08372 B9 1.08371 B10 1.08371 B11 1.08372 A1 119.99998 A2 119.99998 A3 120.00004 A4 120.00004 A5 120.00005 A6 119.99997 A7 119.99998 A8 120.00005 A9 120.00005 A10 119.99998 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 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 1.391869 3 6 0 1.205395 0.000000 2.087803 4 6 0 2.410788 0.000000 1.391868 5 6 0 2.410788 0.000000 -0.000001 6 6 0 1.205393 0.000000 -0.695935 7 1 0 1.205393 0.000000 -1.779650 8 1 0 3.349313 0.000000 -0.541859 9 1 0 3.349314 0.000000 1.933726 10 1 0 1.205395 0.000000 3.171518 11 1 0 -0.938524 0.000000 1.933727 12 1 0 -0.938526 0.000000 -0.541858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391869 0.000000 3 C 2.410788 1.391870 0.000000 4 C 2.783738 2.410788 1.391869 0.000000 5 C 2.410788 2.783739 2.410788 1.391869 0.000000 6 C 1.391869 2.410788 2.783739 2.410788 1.391870 7 H 2.149448 3.392861 3.867454 3.392861 2.149449 8 H 3.392861 3.867454 3.392861 2.149448 1.083715 9 H 3.867454 3.392862 2.149448 1.083716 2.149448 10 H 3.392861 2.149449 1.083715 2.149448 3.392861 11 H 2.149448 1.083715 2.149449 3.392861 3.867454 12 H 1.083716 2.149448 3.392862 3.867454 3.392862 6 7 8 9 10 6 C 0.000000 7 H 1.083715 0.000000 8 H 2.149449 2.475584 0.000000 9 H 3.392862 4.287838 2.475585 0.000000 10 H 3.867454 4.951169 4.287838 2.475585 0.000000 11 H 3.392861 4.287838 4.951169 4.287838 2.475584 12 H 2.149448 2.475585 4.287838 4.951170 4.287838 11 12 11 H 0.000000 12 H 2.475585 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.391869 -0.000000 2 6 0 -1.205394 0.695935 -0.000000 3 6 0 -1.205394 -0.695935 -0.000000 4 6 0 -0.000000 -1.391869 -0.000000 5 6 0 1.205394 -0.695935 -0.000000 6 6 0 1.205394 0.695935 -0.000000 7 1 0 2.143919 1.237792 0.000000 8 1 0 2.143919 -1.237792 -0.000000 9 1 0 -0.000000 -2.475584 0.000000 10 1 0 -2.143919 -1.237792 0.000000 11 1 0 -2.143919 1.237792 -0.000000 12 1 0 0.000000 2.475584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7252343 5.7252343 2.8626172 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 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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 33 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 45 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 31 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 16 symmetry adapted basis functions of B1U symmetry. There are 41 symmetry adapted basis functions of B2U symmetry. There are 31 symmetry adapted basis functions of B3U symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8683977277 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.94D-06 NBF= 41 31 11 16 11 16 41 31 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 41 31 11 16 11 16 41 31 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A1G) (A2U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (A1G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (A1G) (A2U) (B2U) (B1U) (A2G) (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (E1G) (E1G) (E2U) (E2U) (B1G) (E2G) (E2G) (E1U) (E1U) (B1U) (B2G) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (A1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (E1G) (E1G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2G) (E1U) (E1U) (B1U) (E2G) (E2G) (E1U) (E1U) (A2G) (E2G) (E2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (B1U) (B2U) (E2G) (E2G) (B1G) (B2G) (A1G) (A2U) (B2U) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B1U) (E2G) (E2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E1U) (E1U) (A1U) (E2G) (E2G) (A1G) (B1U) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state of the initial guess is 1-A1G. 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) = -232.317422197 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (A2U) (A1G) (B1U) (E1G) (E1G) (B2U) (B2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (A2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (A1G) (A2G) (E2U) (E2U) (E2G) (E2G) (B1G) (E1U) (E1U) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (A1G) (E2U) (E2U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B1U) (E1G) (E1G) (B2G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E2G) (E2G) (E1U) (E1U) (A2G) (E2G) (E2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (A2U) (E1U) (E1U) (A2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2U) (E2U) (E1G) (E1G) (B2U) (E2G) (E2G) (B1G) (A1G) (A2U) (B2G) (B2U) (E1U) (E1U) (B1U) (E2U) (E2U) (E1G) (E1G) (E2G) (E2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (E1G) (E1G) (B2G) (E1U) (E1U) (A1U) (E2G) (E2G) (A1G) (A2G) (B1U) (B1U) (E2G) (E2G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17685 -10.17661 -10.17661 -10.17601 -10.17601 Alpha occ. eigenvalues -- -10.17574 -0.86036 -0.75154 -0.75154 -0.60815 Alpha occ. eigenvalues -- -0.60815 -0.52990 -0.46567 -0.45379 -0.42761 Alpha occ. eigenvalues -- -0.42761 -0.37333 -0.35057 -0.35057 -0.25978 Alpha occ. eigenvalues -- -0.25978 Alpha virt. eigenvalues -- -0.01692 -0.01692 0.00458 0.02338 0.02338 Alpha virt. eigenvalues -- 0.04533 0.04533 0.06224 0.07218 0.07794 Alpha virt. eigenvalues -- 0.08918 0.08918 0.09841 0.12517 0.13973 Alpha virt. eigenvalues -- 0.13973 0.14163 0.14163 0.14558 0.14558 Alpha virt. eigenvalues -- 0.16976 0.19547 0.19547 0.20055 0.20624 Alpha virt. eigenvalues -- 0.20624 0.20714 0.20714 0.22491 0.23296 Alpha virt. eigenvalues -- 0.23296 0.26535 0.27888 0.32018 0.32018 Alpha virt. eigenvalues -- 0.32289 0.32289 0.39776 0.44687 0.45458 Alpha virt. eigenvalues -- 0.49184 0.51288 0.51288 0.52320 0.52320 Alpha virt. eigenvalues -- 0.53043 0.53522 0.53522 0.53714 0.54599 Alpha virt. eigenvalues -- 0.60791 0.60791 0.64138 0.64138 0.64425 Alpha virt. eigenvalues -- 0.64923 0.64923 0.66050 0.66673 0.71130 Alpha virt. eigenvalues -- 0.76534 0.76534 0.77385 0.77385 0.80302 Alpha virt. eigenvalues -- 0.81494 0.81494 0.81815 0.81815 0.83320 Alpha virt. eigenvalues -- 0.84122 0.84122 0.85372 1.00072 1.00072 Alpha virt. eigenvalues -- 1.10107 1.12355 1.12355 1.18490 1.21576 Alpha virt. eigenvalues -- 1.22928 1.22928 1.28514 1.30754 1.30754 Alpha virt. eigenvalues -- 1.32880 1.32880 1.34120 1.34120 1.47168 Alpha virt. eigenvalues -- 1.50344 1.50344 1.52939 1.52939 1.56064 Alpha virt. eigenvalues -- 1.56642 1.56642 1.58941 1.62054 1.77965 Alpha virt. eigenvalues -- 1.77965 1.88341 1.92913 1.99292 1.99292 Alpha virt. eigenvalues -- 2.15511 2.21708 2.32108 2.32108 2.33691 Alpha virt. eigenvalues -- 2.33691 2.56635 2.62596 2.65865 2.65865 Alpha virt. eigenvalues -- 2.67549 2.74070 2.74070 2.75344 2.75344 Alpha virt. eigenvalues -- 2.78156 2.83866 2.83866 2.84209 2.84209 Alpha virt. eigenvalues -- 2.99103 2.99315 2.99315 3.04747 3.09687 Alpha virt. eigenvalues -- 3.11106 3.11611 3.14823 3.22844 3.22844 Alpha virt. eigenvalues -- 3.27347 3.29443 3.29443 3.29849 3.29849 Alpha virt. eigenvalues -- 3.37038 3.37038 3.40427 3.43366 3.43366 Alpha virt. eigenvalues -- 3.55814 3.55814 3.57082 3.57082 3.60158 Alpha virt. eigenvalues -- 3.60158 3.65202 3.72852 3.72852 3.74587 Alpha virt. eigenvalues -- 3.78062 3.78062 3.82982 3.87565 3.87915 Alpha virt. eigenvalues -- 3.93070 3.93438 3.93438 4.00034 4.00034 Alpha virt. eigenvalues -- 4.52744 4.52744 4.63203 4.82995 4.82995 Alpha virt. eigenvalues -- 5.29049 23.60937 23.98939 23.98939 24.06166 Alpha virt. eigenvalues -- 24.06166 24.12430 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.17685 -10.17661 -10.17661 -10.17601 -10.17601 1 1 C 1S 0.22974 0.00000 0.32496 0.32500 0.00000 2 2S 0.18924 0.00000 0.26730 0.26744 0.00000 3 2PX 0.00000 -0.00082 0.00000 0.00000 -0.00057 4 2PY -0.00035 0.00000 0.00010 0.00034 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00810 0.00000 0.01479 0.01192 0.00000 7 3PX 0.00000 0.00342 0.00000 0.00000 0.00163 8 3PY 0.00176 0.00000 -0.00171 -0.00156 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00292 0.00000 0.00044 -0.00649 0.00000 11 4PX 0.00000 0.00547 0.00000 0.00000 0.00121 12 4PY 0.00063 0.00000 -0.00013 0.00362 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00030 0.00000 -0.00925 0.02856 0.00000 15 5PX 0.00000 -0.00685 0.00000 0.00000 0.00182 16 5PY -0.00097 0.00000 -0.00211 -0.00607 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00028 0.00000 -0.00070 -0.00069 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00012 0.00000 0.00012 0.00000 0.00000 22 6D-2 0.00000 -0.00014 0.00000 0.00000 -0.00009 23 7D 0 0.00020 0.00000 0.00094 -0.00000 0.00000 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 -0.00132 0.00000 -0.00136 0.00147 0.00000 27 7D-2 0.00000 -0.00563 0.00000 0.00000 -0.00155 28 2 C 1S 0.22974 0.28143 0.16248 -0.16250 0.28146 29 2S 0.18924 0.23149 0.13365 -0.13372 0.23161 30 2PX 0.00030 -0.00028 0.00031 0.00039 -0.00011 31 2PY -0.00018 -0.00031 0.00064 0.00034 0.00039 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00810 0.01281 0.00740 -0.00596 0.01032 34 3PX -0.00152 0.00214 -0.00074 -0.00138 0.00076 35 3PY 0.00088 0.00074 -0.00299 -0.00083 -0.00138 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00292 0.00038 0.00022 0.00325 -0.00562 38 4PX -0.00054 0.00147 -0.00231 0.00104 -0.00302 39 4PY 0.00031 0.00231 -0.00414 -0.00181 0.00104 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00030 -0.00801 -0.00462 -0.01428 0.02474 42 5PX 0.00084 -0.00013 0.00388 -0.00342 0.00410 43 5PY -0.00049 -0.00388 0.00461 0.00015 -0.00342 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00028 -0.00061 -0.00035 0.00034 -0.00059 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00006 0.00001 -0.00014 -0.00007 -0.00004 49 6D-2 -0.00010 0.00012 -0.00001 -0.00004 -0.00002 50 7D 0 0.00020 0.00082 0.00047 0.00000 -0.00000 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 0.00066 0.00303 -0.00389 -0.00079 -0.00131 54 7D-2 -0.00114 0.00039 -0.00303 -0.00131 0.00071 55 3 C 1S 0.22974 0.28143 -0.16248 -0.16250 -0.28146 56 2S 0.18924 0.23149 -0.13365 -0.13372 -0.23161 57 2PX 0.00030 -0.00028 -0.00031 0.00039 0.00011 58 2PY 0.00018 0.00031 0.00064 -0.00034 0.00039 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00810 0.01281 -0.00740 -0.00596 -0.01032 61 3PX -0.00152 0.00214 0.00074 -0.00138 -0.00076 62 3PY -0.00088 -0.00074 -0.00299 0.00083 -0.00138 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00292 0.00038 -0.00022 0.00325 0.00562 65 4PX -0.00054 0.00147 0.00231 0.00104 0.00302 66 4PY -0.00031 -0.00231 -0.00414 0.00181 0.00104 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00030 -0.00801 0.00462 -0.01428 -0.02474 69 5PX 0.00084 -0.00013 -0.00388 -0.00342 -0.00410 70 5PY 0.00049 0.00388 0.00461 -0.00015 -0.00342 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00028 -0.00061 0.00035 0.00034 0.00059 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 0.00006 0.00001 0.00014 -0.00007 0.00004 76 6D-2 0.00010 -0.00012 -0.00001 0.00004 -0.00002 77 7D 0 0.00020 0.00082 -0.00047 0.00000 0.00000 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 0.00066 0.00303 0.00389 -0.00079 0.00131 81 7D-2 0.00114 -0.00039 -0.00303 0.00131 0.00071 82 4 C 1S 0.22974 0.00000 -0.32496 0.32500 0.00000 83 2S 0.18924 0.00000 -0.26730 0.26744 0.00000 84 2PX 0.00000 -0.00082 0.00000 0.00000 0.00057 85 2PY 0.00035 0.00000 0.00010 -0.00034 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00810 0.00000 -0.01479 0.01192 0.00000 88 3PX 0.00000 0.00342 0.00000 0.00000 -0.00163 89 3PY -0.00176 0.00000 -0.00171 0.00156 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.00292 0.00000 -0.00044 -0.00649 0.00000 92 4PX 0.00000 0.00547 0.00000 0.00000 -0.00121 93 4PY -0.00063 0.00000 -0.00013 -0.00362 0.00000 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.00030 0.00000 0.00925 0.02856 0.00000 96 5PX 0.00000 -0.00685 0.00000 0.00000 -0.00182 97 5PY 0.00097 0.00000 -0.00211 0.00607 0.00000 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 -0.00028 0.00000 0.00070 -0.00069 0.00000 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 -0.00012 0.00000 -0.00012 0.00000 0.00000 103 6D-2 0.00000 0.00014 0.00000 0.00000 -0.00009 104 7D 0 0.00020 0.00000 -0.00094 -0.00000 0.00000 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 -0.00132 0.00000 0.00136 0.00147 0.00000 108 7D-2 0.00000 0.00563 0.00000 0.00000 -0.00155 109 5 C 1S 0.22974 -0.28143 -0.16248 -0.16250 0.28146 110 2S 0.18924 -0.23149 -0.13365 -0.13372 0.23161 111 2PX -0.00030 -0.00028 0.00031 -0.00039 0.00011 112 2PY 0.00018 -0.00031 0.00064 -0.00034 -0.00039 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00810 -0.01281 -0.00740 -0.00596 0.01032 115 3PX 0.00152 0.00214 -0.00074 0.00138 -0.00076 116 3PY -0.00088 0.00074 -0.00299 0.00083 0.00138 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.00292 -0.00038 -0.00022 0.00325 -0.00562 119 4PX 0.00054 0.00147 -0.00231 -0.00104 0.00302 120 4PY -0.00031 0.00231 -0.00414 0.00181 -0.00104 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.00030 0.00801 0.00462 -0.01428 0.02474 123 5PX -0.00084 -0.00013 0.00388 0.00342 -0.00410 124 5PY 0.00049 -0.00388 0.00461 -0.00015 0.00342 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 -0.00028 0.00061 0.00035 0.00034 -0.00059 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 0.00006 -0.00001 0.00014 -0.00007 -0.00004 130 6D-2 -0.00010 -0.00012 0.00001 -0.00004 -0.00002 131 7D 0 0.00020 -0.00082 -0.00047 0.00000 -0.00000 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 0.00066 -0.00303 0.00389 -0.00079 -0.00131 135 7D-2 -0.00114 -0.00039 0.00303 -0.00131 0.00071 136 6 C 1S 0.22974 -0.28143 0.16248 -0.16250 -0.28146 137 2S 0.18924 -0.23149 0.13365 -0.13372 -0.23161 138 2PX -0.00030 -0.00028 -0.00031 -0.00039 -0.00011 139 2PY -0.00018 0.00031 0.00064 0.00034 -0.00039 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00810 -0.01281 0.00740 -0.00596 -0.01032 142 3PX 0.00152 0.00214 0.00074 0.00138 0.00076 143 3PY 0.00088 -0.00074 -0.00299 -0.00083 0.00138 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S -0.00292 -0.00038 0.00022 0.00325 0.00562 146 4PX 0.00054 0.00147 0.00231 -0.00104 -0.00302 147 4PY 0.00031 -0.00231 -0.00414 -0.00181 -0.00104 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S -0.00030 0.00801 -0.00462 -0.01428 -0.02474 150 5PX -0.00084 -0.00013 -0.00388 0.00342 0.00410 151 5PY -0.00049 0.00388 0.00461 0.00015 0.00342 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 -0.00028 0.00061 -0.00035 0.00034 0.00059 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 0.00006 -0.00001 -0.00014 -0.00007 0.00004 157 6D-2 0.00010 0.00012 0.00001 0.00004 -0.00002 158 7D 0 0.00020 -0.00082 0.00047 0.00000 0.00000 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 0.00066 -0.00303 -0.00389 -0.00079 0.00131 162 7D-2 0.00114 0.00039 0.00303 0.00131 0.00071 163 7 H 1S -0.00008 -0.00007 0.00004 -0.00020 -0.00034 164 2S -0.00292 0.00146 -0.00084 0.00039 0.00067 165 3S 0.00217 -0.00151 0.00087 0.00027 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-0.00000 194 2S -0.00003 0.00000 0.00000 -0.00000 -0.00000 195 3S -0.00008 -0.00002 0.00000 -0.00001 -0.00005 196 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 197 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 198 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 3S 0.02684 172 4PX 0.00000 0.00145 173 4PY 0.00000 -0.00000 0.00061 174 4PZ 0.00000 0.00000 -0.00000 0.00049 175 9 H 1S -0.00028 -0.00000 0.00000 0.00000 0.08345 176 2S -0.00137 -0.00003 0.00000 0.00000 0.08744 177 3S -0.00168 -0.00008 -0.00002 0.00000 0.01457 178 4PX -0.00007 0.00000 0.00000 0.00000 0.00000 179 4PY -0.00003 -0.00000 0.00000 0.00000 0.00000 180 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 10 H 1S -0.00001 0.00000 0.00000 -0.00000 -0.00000 182 2S -0.00005 0.00000 0.00000 -0.00000 -0.00003 183 3S -0.00030 0.00000 0.00000 -0.00000 -0.00028 184 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 185 4PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 186 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 187 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 188 2S 0.00001 0.00000 0.00000 0.00000 -0.00000 189 3S 0.00009 0.00000 0.00000 0.00000 -0.00001 190 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 191 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 192 4PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 193 12 H 1S -0.00001 -0.00000 0.00000 0.00000 0.00000 194 2S -0.00005 -0.00000 0.00000 0.00000 0.00000 195 3S -0.00030 -0.00000 0.00000 0.00000 0.00000 196 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 197 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 198 4PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 176 177 178 179 180 176 2S 0.18417 177 3S 0.04694 0.02684 178 4PX 0.00000 0.00000 0.00018 179 4PY 0.00000 0.00000 0.00000 0.00187 180 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00049 181 10 H 1S -0.00003 -0.00028 -0.00000 -0.00000 -0.00000 182 2S -0.00062 -0.00137 -0.00001 -0.00002 -0.00000 183 3S -0.00137 -0.00168 -0.00007 -0.00003 -0.00000 184 4PX -0.00003 -0.00008 0.00000 -0.00000 -0.00000 185 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 186 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 11 H 1S -0.00000 -0.00001 0.00000 0.00000 -0.00000 188 2S -0.00000 -0.00005 0.00000 0.00000 -0.00000 189 3S -0.00005 -0.00030 0.00000 -0.00000 -0.00000 190 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 191 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 192 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 193 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00001 0.00000 0.00000 0.00000 195 3S 0.00001 0.00009 0.00000 0.00000 0.00000 196 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 197 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 198 4PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 181 182 183 184 185 181 10 H 1S 0.08345 182 2S 0.08744 0.18417 183 3S 0.01457 0.04694 0.02684 184 4PX 0.00000 0.00000 0.00000 0.00145 185 4PY 0.00000 0.00000 0.00000 -0.00000 0.00061 186 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 187 11 H 1S -0.00000 -0.00003 -0.00028 -0.00000 -0.00000 188 2S -0.00003 -0.00062 -0.00137 -0.00000 -0.00003 189 3S -0.00028 -0.00137 -0.00168 -0.00000 -0.00010 190 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 191 4PY -0.00000 -0.00003 -0.00010 0.00000 0.00000 192 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 193 12 H 1S -0.00000 -0.00000 -0.00001 -0.00000 0.00000 194 2S -0.00000 -0.00000 -0.00005 -0.00000 0.00000 195 3S -0.00001 -0.00005 -0.00030 -0.00000 0.00000 196 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 197 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 198 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 186 187 188 189 190 186 4PZ 0.00049 187 11 H 1S -0.00000 0.08345 188 2S -0.00000 0.08744 0.18417 189 3S -0.00000 0.01457 0.04694 0.02684 190 4PX -0.00000 0.00000 0.00000 0.00000 0.00145 191 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 192 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 193 12 H 1S 0.00000 -0.00000 -0.00003 -0.00028 -0.00000 194 2S 0.00000 -0.00003 -0.00062 -0.00137 -0.00003 195 3S 0.00000 -0.00028 -0.00137 -0.00168 -0.00008 196 4PX 0.00000 -0.00000 -0.00001 -0.00007 0.00000 197 4PY -0.00000 -0.00000 -0.00002 -0.00003 -0.00000 198 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 191 192 193 194 195 191 4PY 0.00061 192 4PZ -0.00000 0.00049 193 12 H 1S 0.00000 -0.00000 0.08345 194 2S 0.00000 -0.00000 0.08744 0.18417 195 3S -0.00002 -0.00000 0.01457 0.04694 0.02684 196 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 197 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 198 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 196 4PX 0.00018 197 4PY 0.00000 0.00187 198 4PZ -0.00000 -0.00000 0.00049 Gross orbital populations: 1 1 1 C 1S 1.10326 2 2S 0.88524 3 2PX 0.24498 4 2PY 0.23632 5 2PZ 0.17146 6 3S 0.77950 7 3PX 0.53320 8 3PY 0.50944 9 3PZ 0.42091 10 4S 0.36915 11 4PX 0.15773 12 4PY 0.21113 13 4PZ 0.34529 14 5S 0.00784 15 5PX -0.01620 16 5PY 0.01474 17 5PZ 0.02275 18 6D 0 0.00168 19 6D+1 0.00188 20 6D-1 0.00072 21 6D+2 0.00548 22 6D-2 0.00560 23 7D 0 0.00361 24 7D+1 0.02613 25 7D-1 0.00463 26 7D+2 0.02378 27 7D-2 0.01273 28 2 C 1S 1.10326 29 2S 0.88524 30 2PX 0.23849 31 2PY 0.24281 32 2PZ 0.17146 33 3S 0.77950 34 3PX 0.51538 35 3PY 0.52726 36 3PZ 0.42091 37 4S 0.36915 38 4PX 0.19778 39 4PY 0.17108 40 4PZ 0.34529 41 5S 0.00784 42 5PX 0.00701 43 5PY -0.00847 44 5PZ 0.02275 45 6D 0 0.00168 46 6D+1 0.00101 47 6D-1 0.00159 48 6D+2 0.00557 49 6D-2 0.00551 50 7D 0 0.00361 51 7D+1 0.01001 52 7D-1 0.02075 53 7D+2 0.01550 54 7D-2 0.02102 55 3 C 1S 1.10326 56 2S 0.88524 57 2PX 0.23849 58 2PY 0.24281 59 2PZ 0.17146 60 3S 0.77950 61 3PX 0.51538 62 3PY 0.52726 63 3PZ 0.42091 64 4S 0.36915 65 4PX 0.19778 66 4PY 0.17108 67 4PZ 0.34529 68 5S 0.00784 69 5PX 0.00701 70 5PY -0.00847 71 5PZ 0.02275 72 6D 0 0.00168 73 6D+1 0.00101 74 6D-1 0.00159 75 6D+2 0.00557 76 6D-2 0.00551 77 7D 0 0.00361 78 7D+1 0.01001 79 7D-1 0.02075 80 7D+2 0.01550 81 7D-2 0.02102 82 4 C 1S 1.10326 83 2S 0.88524 84 2PX 0.24498 85 2PY 0.23632 86 2PZ 0.17146 87 3S 0.77950 88 3PX 0.53320 89 3PY 0.50944 90 3PZ 0.42091 91 4S 0.36915 92 4PX 0.15773 93 4PY 0.21113 94 4PZ 0.34529 95 5S 0.00784 96 5PX -0.01620 97 5PY 0.01474 98 5PZ 0.02275 99 6D 0 0.00168 100 6D+1 0.00188 101 6D-1 0.00072 102 6D+2 0.00548 103 6D-2 0.00560 104 7D 0 0.00361 105 7D+1 0.02613 106 7D-1 0.00463 107 7D+2 0.02378 108 7D-2 0.01273 109 5 C 1S 1.10326 110 2S 0.88524 111 2PX 0.23849 112 2PY 0.24281 113 2PZ 0.17146 114 3S 0.77950 115 3PX 0.51538 116 3PY 0.52726 117 3PZ 0.42091 118 4S 0.36915 119 4PX 0.19778 120 4PY 0.17108 121 4PZ 0.34529 122 5S 0.00784 123 5PX 0.00701 124 5PY -0.00847 125 5PZ 0.02275 126 6D 0 0.00168 127 6D+1 0.00101 128 6D-1 0.00159 129 6D+2 0.00557 130 6D-2 0.00551 131 7D 0 0.00361 132 7D+1 0.01001 133 7D-1 0.02075 134 7D+2 0.01550 135 7D-2 0.02102 136 6 C 1S 1.10326 137 2S 0.88524 138 2PX 0.23849 139 2PY 0.24281 140 2PZ 0.17146 141 3S 0.77950 142 3PX 0.51538 143 3PY 0.52726 144 3PZ 0.42091 145 4S 0.36915 146 4PX 0.19778 147 4PY 0.17108 148 4PZ 0.34529 149 5S 0.00784 150 5PX 0.00701 151 5PY -0.00847 152 5PZ 0.02275 153 6D 0 0.00168 154 6D+1 0.00101 155 6D-1 0.00159 156 6D+2 0.00557 157 6D-2 0.00551 158 7D 0 0.00361 159 7D+1 0.01001 160 7D-1 0.02075 161 7D+2 0.01550 162 7D-2 0.02102 163 7 H 1S 0.28097 164 2S 0.52658 165 3S 0.08201 166 4PX 0.01422 167 4PY 0.00702 168 4PZ 0.00623 169 8 H 1S 0.28097 170 2S 0.52658 171 3S 0.08201 172 4PX 0.01422 173 4PY 0.00702 174 4PZ 0.00623 175 9 H 1S 0.28097 176 2S 0.52658 177 3S 0.08201 178 4PX 0.00342 179 4PY 0.01781 180 4PZ 0.00623 181 10 H 1S 0.28097 182 2S 0.52658 183 3S 0.08201 184 4PX 0.01422 185 4PY 0.00702 186 4PZ 0.00623 187 11 H 1S 0.28097 188 2S 0.52658 189 3S 0.08201 190 4PX 0.01422 191 4PY 0.00702 192 4PZ 0.00623 193 12 H 1S 0.28097 194 2S 0.52658 195 3S 0.08201 196 4PX 0.00342 197 4PY 0.01781 198 4PZ 0.00623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976993 0.390601 0.100628 -0.211190 0.100628 0.390601 2 C 0.390601 4.976993 0.390601 0.100628 -0.211190 0.100628 3 C 0.100628 0.390601 4.976993 0.390601 0.100628 -0.211190 4 C -0.211190 0.100628 0.390601 4.976993 0.390601 0.100628 5 C 0.100628 -0.211190 0.100628 0.390601 4.976993 0.390601 6 C 0.390601 0.100628 -0.211190 0.100628 0.390601 4.976993 7 H -0.073138 0.026995 -0.008439 0.026995 -0.073138 0.435436 8 H 0.026995 -0.008439 0.026995 -0.073138 0.435436 -0.073138 9 H -0.008439 0.026995 -0.073138 0.435436 -0.073138 0.026995 10 H 0.026995 -0.073138 0.435436 -0.073138 0.026995 -0.008439 11 H -0.073138 0.435436 -0.073138 0.026995 -0.008439 0.026995 12 H 0.435436 -0.073138 0.026995 -0.008439 0.026995 -0.073138 7 8 9 10 11 12 1 C -0.073138 0.026995 -0.008439 0.026995 -0.073138 0.435436 2 C 0.026995 -0.008439 0.026995 -0.073138 0.435436 -0.073138 3 C -0.008439 0.026995 -0.073138 0.435436 -0.073138 0.026995 4 C 0.026995 -0.073138 0.435436 -0.073138 0.026995 -0.008439 5 C -0.073138 0.435436 -0.073138 0.026995 -0.008439 0.026995 6 C 0.435436 -0.073138 0.026995 -0.008439 0.026995 -0.073138 7 H 0.594889 -0.005931 -0.000410 0.000109 -0.000410 -0.005931 8 H -0.005931 0.594889 -0.005931 -0.000410 0.000109 -0.000410 9 H -0.000410 -0.005931 0.594889 -0.005931 -0.000410 0.000109 10 H 0.000109 -0.000410 -0.005931 0.594889 -0.005931 -0.000410 11 H -0.000410 0.000109 -0.000410 -0.005931 0.594889 -0.005931 12 H -0.005931 -0.000410 0.000109 -0.000410 -0.005931 0.594889 Mulliken charges: 1 1 C -0.082974 2 C -0.082974 3 C -0.082974 4 C -0.082974 5 C -0.082974 6 C -0.082974 7 H 0.082974 8 H 0.082974 9 H 0.082974 10 H 0.082974 11 H 0.082974 12 H 0.082974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 Electronic spatial extent (au): = 458.0488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1556 YY= -32.1556 ZZ= -40.1723 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6722 YY= 2.6722 ZZ= -5.3445 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -276.2536 YYYY= -276.2536 ZZZZ= -50.0211 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -92.0845 XXZZ= -64.8608 YYZZ= -64.8608 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.038683977277D+02 E-N=-9.463066018291D+02 KE= 2.312844985555D+02 Symmetry AG KE= 7.452164308220D+01 Symmetry B1G KE= 3.771537651639D+01 Symmetry B2G KE= 2.231773267447D+00 Symmetry B3G KE= 2.231773267447D+00 Symmetry AU KE= 1.575224814833D-16 Symmetry B1U KE= 1.875963061050D+00 Symmetry B2U KE= 7.212390065053D+01 Symmetry B3U KE= 4.058406871040D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.176846 15.950813 2 (E1U)--O -10.176610 15.948594 3 (E1U)--O -10.176610 15.948594 4 (E2G)--O -10.176007 15.955994 5 (E2G)--O -10.176007 15.955994 6 (B1U)--O -10.175735 15.956775 7 (A1G)--O -0.860362 1.493742 8 (E1U)--O -0.751541 1.614166 9 (E1U)--O -0.751541 1.614166 10 (E2G)--O -0.608148 1.482253 11 (E2G)--O -0.608148 1.482253 12 (A1G)--O -0.529895 0.958578 13 (B1U)--O -0.465667 1.309021 14 (B2U)--O -0.453795 1.495880 15 (E1U)--O -0.427608 1.233394 16 (E1U)--O -0.427608 1.233394 17 (A2U)--O -0.373326 0.937982 18 (E2G)--O -0.350572 1.419442 19 (E2G)--O -0.350572 1.419442 20 (E1G)--O -0.259784 1.115887 21 (E1G)--O -0.259784 1.115887 22 (E2U)--V -0.016917 1.231052 23 (E2U)--V -0.016917 1.231052 24 (A1G)--V 0.004585 0.309517 25 (E1U)--V 0.023382 0.256294 26 (E1U)--V 0.023382 0.256294 27 (E2G)--V 0.045333 0.272182 28 (E2G)--V 0.045333 0.272182 29 (A2U)--V 0.062244 0.238858 30 (A1G)--V 0.072176 0.321571 31 (B1U)--V 0.077939 0.285780 32 (E1G)--V 0.089180 0.261809 33 (E1G)--V 0.089180 0.261809 34 (B2U)--V 0.098407 0.242574 35 (B2G)--V 0.125175 0.991601 36 (E2U)--V 0.139727 0.418593 37 (E2U)--V 0.139727 0.418593 38 (E2G)--V 0.141629 0.298230 39 (E2G)--V 0.141629 0.298230 40 (E1U)--V 0.145580 0.341075 41 (E1U)--V 0.145580 0.341075 42 (A1G)--V 0.169756 0.731987 43 (E1U)--V 0.195468 0.557642 44 (E1U)--V 0.195468 0.557642 45 (B2G)--V 0.200554 0.965039 46 (E2G)--V 0.206241 0.513950 47 (E2G)--V 0.206241 0.513950 48 (E1U)--V 0.207144 0.572026 49 (E1U)--V 0.207144 0.572026 50 (B1U)--V 0.224906 0.885551 51 (E2G)--V 0.232956 0.823770 52 (E2G)--V 0.232956 0.823770 53 (A2G)--V 0.265350 0.312801 54 (B1U)--V 0.278884 0.509669 55 (E2G)--V 0.320184 1.399683 56 (E2G)--V 0.320184 1.399683 57 (E1U)--V 0.322894 1.371947 58 (E1U)--V 0.322894 1.371947 59 (A1G)--V 0.397760 0.998682 60 (B2U)--V 0.446865 1.045575 61 (A2U)--V 0.454576 0.952015 62 (B1U)--V 0.491843 1.989894 63 (E1U)--V 0.512883 1.368039 64 (E1U)--V 0.512883 1.368039 65 (E2G)--V 0.523200 1.616812 66 (E2G)--V 0.523200 1.616812 67 (A2U)--V 0.530432 1.423357 68 (E1G)--V 0.535224 1.257607 69 (E1G)--V 0.535224 1.257607 70 (A1G)--V 0.537141 1.276989 71 (A2G)--V 0.545986 1.730940 72 (E2U)--V 0.607908 1.495407 73 (E2U)--V 0.607908 1.495407 74 (E2G)--V 0.641383 1.878668 75 (E2G)--V 0.641383 1.878668 76 (B1G)--V 0.644248 1.247552 77 (E1U)--V 0.649232 1.547639 78 (E1U)--V 0.649232 1.547639 79 (A1G)--V 0.660496 1.465770 80 (B2G)--V 0.666734 1.621254 81 (B1U)--V 0.711302 2.334665 82 (E1G)--V 0.765343 1.404656 83 (E1G)--V 0.765343 1.404656 84 (E1U)--V 0.773847 2.319121 85 (E1U)--V 0.773847 2.319121 86 (A2G)--V 0.803016 2.327957 87 (E1U)--V 0.814940 1.244070 88 (E1U)--V 0.814940 1.244070 89 (E2G)--V 0.818152 1.866981 90 (E2G)--V 0.818152 1.866981 91 (A1G)--V 0.833204 1.797455 92 (E2U)--V 0.841222 1.555085 93 (E2U)--V 0.841222 1.555085 94 (B1U)--V 0.853721 2.208828 95 (E2G)--V 1.000715 1.646405 96 (E2G)--V 1.000715 1.646405 97 (B2U)--V 1.101068 1.699848 98 (E2U)--V 1.123549 1.665927 99 (E2U)--V 1.123549 1.665927 100 (A1G)--V 1.184897 2.522073 101 (B1U)--V 1.215758 2.195564 102 (E1G)--V 1.229276 1.872083 103 (E1G)--V 1.229276 1.872083 104 (B2G)--V 1.285139 1.909570 105 (E2G)--V 1.307536 2.785770 106 (E2G)--V 1.307536 2.785770 107 (E1U)--V 1.328795 2.481995 108 (E1U)--V 1.328795 2.481995 109 (E1U)--V 1.341195 2.107645 110 (E1U)--V 1.341195 2.107645 111 (B1U)--V 1.471680 2.453132 112 (E2G)--V 1.503444 2.499268 113 (E2G)--V 1.503444 2.499268 114 (E1U)--V 1.529390 3.001413 115 (E1U)--V 1.529390 3.001413 116 (A2G)--V 1.560645 2.796230 117 (E2G)--V 1.566416 2.326689 118 (E2G)--V 1.566416 2.326689 119 (A1U)--V 1.589410 2.065965 120 (A2U)--V 1.620543 2.259782 121 (E1G)--V 1.779648 2.606395 122 (E1G)--V 1.779648 2.606395 123 (B1U)--V 1.883407 2.837543 124 (B2U)--V 1.929131 2.676450 125 (E2U)--V 1.992918 2.670050 126 (E2U)--V 1.992918 2.670050 127 (A1G)--V 2.155113 3.996694 128 (B2G)--V 2.217082 3.035758 129 (E2G)--V 2.321083 3.503392 130 (E2G)--V 2.321083 3.503392 131 (E1U)--V 2.336910 4.649119 132 (E1U)--V 2.336910 4.649119 133 (A1G)--V 2.566346 3.952911 134 (A2U)--V 2.625965 6.252671 135 (E1U)--V 2.658653 3.861777 136 (E1U)--V 2.658653 3.861777 137 (A2G)--V 2.675491 3.442194 138 (E1U)--V 2.740697 4.120067 139 (E1U)--V 2.740697 4.120067 140 (E2G)--V 2.753440 4.056762 141 (E2G)--V 2.753440 4.056762 142 (B1U)--V 2.781562 4.077998 143 (E2U)--V 2.838664 6.250079 144 (E2U)--V 2.838664 6.250079 145 (E1G)--V 2.842092 6.307169 146 (E1G)--V 2.842092 6.307169 147 (B2U)--V 2.991025 5.367798 148 (E2G)--V 2.993148 5.183643 149 (E2G)--V 2.993148 5.183643 150 (B1G)--V 3.047471 4.617125 151 (A1G)--V 3.096868 4.712462 152 (A2U)--V 3.111062 4.838236 153 (B2G)--V 3.116113 6.439885 154 (B2U)--V 3.148231 6.303406 155 (E1U)--V 3.228437 4.805054 156 (E1U)--V 3.228437 4.805054 157 (B1U)--V 3.273468 5.003822 158 (E2U)--V 3.294428 4.936421 159 (E2U)--V 3.294428 4.936421 160 (E1G)--V 3.298490 4.908575 161 (E1G)--V 3.298490 4.908575 162 (E2G)--V 3.370378 6.165865 163 (E2G)--V 3.370378 6.165865 164 (A1G)--V 3.404274 6.200254 165 (E2G)--V 3.433656 5.616057 166 (E2G)--V 3.433656 5.616057 167 (E1U)--V 3.558139 6.833307 168 (E1U)--V 3.558139 6.833307 169 (E2U)--V 3.570819 5.305869 170 (E2U)--V 3.570819 5.305869 171 (E1G)--V 3.601584 5.349752 172 (E1G)--V 3.601584 5.349752 173 (B2G)--V 3.652016 5.298313 174 (E1U)--V 3.728518 6.237577 175 (E1U)--V 3.728518 6.237577 176 (A1U)--V 3.745867 5.514235 177 (E2G)--V 3.780624 6.016939 178 (E2G)--V 3.780624 6.016939 179 (A1G)--V 3.829820 6.276777 180 (A2G)--V 3.875651 6.391281 181 (B1U)--V 3.879146 6.341376 182 (B1U)--V 3.930700 6.092587 183 (E2G)--V 3.934376 6.140562 184 (E2G)--V 3.934376 6.140562 185 (E1U)--V 4.000341 5.684065 186 (E1U)--V 4.000341 5.684065 187 (E2G)--V 4.527439 6.774539 188 (E2G)--V 4.527439 6.774539 189 (B1U)--V 4.632026 6.977692 190 (E1U)--V 4.829952 7.650616 191 (E1U)--V 4.829952 7.650616 192 (A2G)--V 5.290485 8.274521 193 (A1G)--V 23.609373 60.258790 194 (E2G)--V 23.989387 60.344282 195 (E2G)--V 23.989387 60.344282 196 (E1U)--V 24.061663 60.422353 197 (E1U)--V 24.061663 60.422353 198 (B1U)--V 24.124296 60.372073 Total kinetic energy from orbitals= 2.312844985555D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H6 Storage needed: 118524 in NPA, 157581 in NBO ( 104856784 available) GSVD: LWork= 17580 too small for GESVD, short by 24750 words or 24750 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.02948 2 C 1 S Val( 2S) 0.95131 -0.16623 3 C 1 S Ryd( 3S) 0.00131 1.04377 4 C 1 S Ryd( 4S) 0.00009 1.19278 5 C 1 S Ryd( 5S) 0.00001 21.25265 6 C 1 px Val( 2p) 1.06499 -0.05081 7 C 1 px Ryd( 4p) 0.00450 0.78790 8 C 1 px Ryd( 3p) 0.00044 0.49821 9 C 1 px Ryd( 5p) 0.00021 3.37442 10 C 1 py Val( 2p) 1.17098 -0.05524 11 C 1 py Ryd( 4p) 0.00703 1.08785 12 C 1 py Ryd( 3p) 0.00026 0.34562 13 C 1 py Ryd( 5p) 0.00006 3.43372 14 C 1 pz Val( 2p) 0.99753 -0.10927 15 C 1 pz Ryd( 4p) 0.00123 0.50855 16 C 1 pz Ryd( 3p) 0.00035 0.31678 17 C 1 pz Ryd( 5p) 0.00002 2.74825 18 C 1 dxy Ryd( 3d) 0.00078 2.07811 19 C 1 dxy Ryd( 4d) 0.00040 3.45830 20 C 1 dxz Ryd( 3d) 0.00017 1.49826 21 C 1 dxz Ryd( 4d) 0.00014 2.98889 22 C 1 dyz Ryd( 3d) 0.00032 1.39187 23 C 1 dyz Ryd( 4d) 0.00005 2.88517 24 C 1 dx2y2 Ryd( 3d) 0.00076 2.28812 25 C 1 dx2y2 Ryd( 4d) 0.00087 3.54952 26 C 1 dz2 Ryd( 3d) 0.00135 1.87282 27 C 1 dz2 Ryd( 4d) 0.00009 3.22538 28 C 2 S Cor( 1S) 1.99915 -10.02948 29 C 2 S Val( 2S) 0.95131 -0.16623 30 C 2 S Ryd( 3S) 0.00131 1.04377 31 C 2 S Ryd( 4S) 0.00009 1.19278 32 C 2 S Ryd( 5S) 0.00001 21.25265 33 C 2 px Val( 2p) 1.14448 -0.05413 34 C 2 px Ryd( 4p) 0.00640 1.01286 35 C 2 px Ryd( 3p) 0.00030 0.38377 36 C 2 px Ryd( 5p) 0.00010 3.41890 37 C 2 py Val( 2p) 1.09149 -0.05192 38 C 2 py Ryd( 4p) 0.00513 0.86289 39 C 2 py Ryd( 3p) 0.00039 0.46007 40 C 2 py Ryd( 5p) 0.00017 3.38925 41 C 2 pz Val( 2p) 0.99753 -0.10927 42 C 2 pz Ryd( 4p) 0.00123 0.50855 43 C 2 pz Ryd( 3p) 0.00035 0.31678 44 C 2 pz Ryd( 5p) 0.00002 2.74825 45 C 2 dxy Ryd( 3d) 0.00076 2.23562 46 C 2 dxy Ryd( 4d) 0.00076 3.52672 47 C 2 dxz Ryd( 3d) 0.00028 1.41847 48 C 2 dxz Ryd( 4d) 0.00007 2.91110 49 C 2 dyz Ryd( 3d) 0.00021 1.47167 50 C 2 dyz Ryd( 4d) 0.00012 2.96296 51 C 2 dx2y2 Ryd( 3d) 0.00077 2.13061 52 C 2 dx2y2 Ryd( 4d) 0.00052 3.48111 53 C 2 dz2 Ryd( 3d) 0.00135 1.87282 54 C 2 dz2 Ryd( 4d) 0.00009 3.22538 55 C 3 S Cor( 1S) 1.99915 -10.02948 56 C 3 S Val( 2S) 0.95131 -0.16623 57 C 3 S Ryd( 3S) 0.00131 1.04377 58 C 3 S Ryd( 4S) 0.00009 1.19278 59 C 3 S Ryd( 5S) 0.00001 21.25265 60 C 3 px Val( 2p) 1.14448 -0.05413 61 C 3 px Ryd( 4p) 0.00640 1.01286 62 C 3 px Ryd( 3p) 0.00030 0.38377 63 C 3 px Ryd( 5p) 0.00010 3.41890 64 C 3 py Val( 2p) 1.09149 -0.05192 65 C 3 py Ryd( 4p) 0.00513 0.86289 66 C 3 py Ryd( 3p) 0.00039 0.46007 67 C 3 py Ryd( 5p) 0.00017 3.38925 68 C 3 pz Val( 2p) 0.99753 -0.10927 69 C 3 pz Ryd( 4p) 0.00123 0.50855 70 C 3 pz Ryd( 3p) 0.00035 0.31678 71 C 3 pz Ryd( 5p) 0.00002 2.74825 72 C 3 dxy Ryd( 3d) 0.00076 2.23562 73 C 3 dxy Ryd( 4d) 0.00076 3.52672 74 C 3 dxz Ryd( 3d) 0.00028 1.41847 75 C 3 dxz Ryd( 4d) 0.00007 2.91110 76 C 3 dyz Ryd( 3d) 0.00021 1.47167 77 C 3 dyz Ryd( 4d) 0.00012 2.96296 78 C 3 dx2y2 Ryd( 3d) 0.00077 2.13061 79 C 3 dx2y2 Ryd( 4d) 0.00052 3.48111 80 C 3 dz2 Ryd( 3d) 0.00135 1.87282 81 C 3 dz2 Ryd( 4d) 0.00009 3.22538 82 C 4 S Cor( 1S) 1.99915 -10.02948 83 C 4 S Val( 2S) 0.95131 -0.16623 84 C 4 S Ryd( 3S) 0.00131 1.04377 85 C 4 S Ryd( 4S) 0.00009 1.19278 86 C 4 S Ryd( 5S) 0.00001 21.25265 87 C 4 px Val( 2p) 1.06499 -0.05081 88 C 4 px Ryd( 4p) 0.00450 0.78790 89 C 4 px Ryd( 3p) 0.00044 0.49821 90 C 4 px Ryd( 5p) 0.00021 3.37442 91 C 4 py Val( 2p) 1.17098 -0.05524 92 C 4 py Ryd( 4p) 0.00703 1.08785 93 C 4 py Ryd( 3p) 0.00026 0.34562 94 C 4 py Ryd( 5p) 0.00006 3.43372 95 C 4 pz Val( 2p) 0.99753 -0.10927 96 C 4 pz Ryd( 4p) 0.00123 0.50855 97 C 4 pz Ryd( 3p) 0.00035 0.31678 98 C 4 pz Ryd( 5p) 0.00002 2.74825 99 C 4 dxy Ryd( 3d) 0.00078 2.07811 100 C 4 dxy Ryd( 4d) 0.00040 3.45830 101 C 4 dxz Ryd( 3d) 0.00017 1.49826 102 C 4 dxz Ryd( 4d) 0.00014 2.98889 103 C 4 dyz Ryd( 3d) 0.00032 1.39187 104 C 4 dyz Ryd( 4d) 0.00005 2.88517 105 C 4 dx2y2 Ryd( 3d) 0.00076 2.28812 106 C 4 dx2y2 Ryd( 4d) 0.00087 3.54952 107 C 4 dz2 Ryd( 3d) 0.00135 1.87282 108 C 4 dz2 Ryd( 4d) 0.00009 3.22538 109 C 5 S Cor( 1S) 1.99915 -10.02948 110 C 5 S Val( 2S) 0.95131 -0.16623 111 C 5 S Ryd( 3S) 0.00131 1.04377 112 C 5 S Ryd( 4S) 0.00009 1.19278 113 C 5 S Ryd( 5S) 0.00001 21.25265 114 C 5 px Val( 2p) 1.14448 -0.05413 115 C 5 px Ryd( 4p) 0.00640 1.01286 116 C 5 px Ryd( 3p) 0.00030 0.38377 117 C 5 px Ryd( 5p) 0.00010 3.41890 118 C 5 py Val( 2p) 1.09149 -0.05192 119 C 5 py Ryd( 4p) 0.00513 0.86289 120 C 5 py Ryd( 3p) 0.00039 0.46007 121 C 5 py Ryd( 5p) 0.00017 3.38925 122 C 5 pz Val( 2p) 0.99753 -0.10927 123 C 5 pz Ryd( 4p) 0.00123 0.50855 124 C 5 pz Ryd( 3p) 0.00035 0.31678 125 C 5 pz Ryd( 5p) 0.00002 2.74825 126 C 5 dxy Ryd( 3d) 0.00076 2.23562 127 C 5 dxy Ryd( 4d) 0.00076 3.52672 128 C 5 dxz Ryd( 3d) 0.00028 1.41847 129 C 5 dxz Ryd( 4d) 0.00007 2.91110 130 C 5 dyz Ryd( 3d) 0.00021 1.47167 131 C 5 dyz Ryd( 4d) 0.00012 2.96296 132 C 5 dx2y2 Ryd( 3d) 0.00077 2.13061 133 C 5 dx2y2 Ryd( 4d) 0.00052 3.48111 134 C 5 dz2 Ryd( 3d) 0.00135 1.87282 135 C 5 dz2 Ryd( 4d) 0.00009 3.22538 136 C 6 S Cor( 1S) 1.99915 -10.02948 137 C 6 S Val( 2S) 0.95131 -0.16623 138 C 6 S Ryd( 3S) 0.00131 1.04377 139 C 6 S Ryd( 4S) 0.00009 1.19278 140 C 6 S Ryd( 5S) 0.00001 21.25265 141 C 6 px Val( 2p) 1.14448 -0.05413 142 C 6 px Ryd( 4p) 0.00640 1.01286 143 C 6 px Ryd( 3p) 0.00030 0.38377 144 C 6 px Ryd( 5p) 0.00010 3.41890 145 C 6 py Val( 2p) 1.09149 -0.05192 146 C 6 py Ryd( 4p) 0.00513 0.86289 147 C 6 py Ryd( 3p) 0.00039 0.46007 148 C 6 py Ryd( 5p) 0.00017 3.38925 149 C 6 pz Val( 2p) 0.99753 -0.10927 150 C 6 pz Ryd( 4p) 0.00123 0.50855 151 C 6 pz Ryd( 3p) 0.00035 0.31678 152 C 6 pz Ryd( 5p) 0.00002 2.74825 153 C 6 dxy Ryd( 3d) 0.00076 2.23562 154 C 6 dxy Ryd( 4d) 0.00076 3.52672 155 C 6 dxz Ryd( 3d) 0.00028 1.41847 156 C 6 dxz Ryd( 4d) 0.00007 2.91110 157 C 6 dyz Ryd( 3d) 0.00021 1.47167 158 C 6 dyz Ryd( 4d) 0.00012 2.96296 159 C 6 dx2y2 Ryd( 3d) 0.00077 2.13061 160 C 6 dx2y2 Ryd( 4d) 0.00052 3.48111 161 C 6 dz2 Ryd( 3d) 0.00135 1.87282 162 C 6 dz2 Ryd( 4d) 0.00009 3.22538 163 H 7 S Val( 1S) 0.79429 0.04754 164 H 7 S Ryd( 2S) 0.00051 1.01370 165 H 7 S Ryd( 3S) 0.00014 2.03153 166 H 7 px Ryd( 2p) 0.00033 2.79747 167 H 7 py Ryd( 2p) 0.00015 2.62868 168 H 7 pz Ryd( 2p) 0.00020 1.91618 169 H 8 S Val( 1S) 0.79429 0.04754 170 H 8 S Ryd( 2S) 0.00051 1.01370 171 H 8 S Ryd( 3S) 0.00014 2.03153 172 H 8 px Ryd( 2p) 0.00033 2.79747 173 H 8 py Ryd( 2p) 0.00015 2.62868 174 H 8 pz Ryd( 2p) 0.00020 1.91618 175 H 9 S Val( 1S) 0.79429 0.04754 176 H 9 S Ryd( 2S) 0.00051 1.01370 177 H 9 S Ryd( 3S) 0.00014 2.03153 178 H 9 px Ryd( 2p) 0.00006 2.54428 179 H 9 py Ryd( 2p) 0.00042 2.88187 180 H 9 pz Ryd( 2p) 0.00020 1.91618 181 H 10 S Val( 1S) 0.79429 0.04754 182 H 10 S Ryd( 2S) 0.00051 1.01370 183 H 10 S Ryd( 3S) 0.00014 2.03153 184 H 10 px Ryd( 2p) 0.00033 2.79747 185 H 10 py Ryd( 2p) 0.00015 2.62868 186 H 10 pz Ryd( 2p) 0.00020 1.91618 187 H 11 S Val( 1S) 0.79429 0.04754 188 H 11 S Ryd( 2S) 0.00051 1.01370 189 H 11 S Ryd( 3S) 0.00014 2.03153 190 H 11 px Ryd( 2p) 0.00033 2.79747 191 H 11 py Ryd( 2p) 0.00015 2.62868 192 H 11 pz Ryd( 2p) 0.00020 1.91618 193 H 12 S Val( 1S) 0.79429 0.04754 194 H 12 S Ryd( 2S) 0.00051 1.01370 195 H 12 S Ryd( 3S) 0.00014 2.03153 196 H 12 px Ryd( 2p) 0.00006 2.54428 197 H 12 py Ryd( 2p) 0.00042 2.88187 198 H 12 pz Ryd( 2p) 0.00020 1.91618 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20438 1.99915 4.18481 0.02043 6.20438 C 2 -0.20438 1.99915 4.18481 0.02043 6.20438 C 3 -0.20438 1.99915 4.18481 0.02043 6.20438 C 4 -0.20438 1.99915 4.18481 0.02043 6.20438 C 5 -0.20438 1.99915 4.18481 0.02043 6.20438 C 6 -0.20438 1.99915 4.18481 0.02043 6.20438 H 7 0.20438 0.00000 0.79429 0.00133 0.79562 H 8 0.20438 0.00000 0.79429 0.00133 0.79562 H 9 0.20438 0.00000 0.79429 0.00133 0.79562 H 10 0.20438 0.00000 0.79429 0.00133 0.79562 H 11 0.20438 0.00000 0.79429 0.00133 0.79562 H 12 0.20438 0.00000 0.79429 0.00133 0.79562 ======================================================================= * Total * -0.00000 11.99488 29.87457 0.13054 42.00000 Natural Population -------------------------------------------------------- Core 11.99488 ( 99.9574% of 12) Valence 29.87457 ( 99.5819% of 30) Natural Minimal Basis 41.86946 ( 99.6892% of 42) Natural Rydberg Basis 0.13054 ( 0.3108% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) H 7 1S( 0.79) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.74290 3.25710 6 12 0 3 3 3 0.44 2(2) 1.90 38.74290 3.25710 6 12 0 3 3 3 0.44 3(1) 1.80 38.74290 3.25710 6 12 0 3 3 3 0.44 4(2) 1.80 38.74290 3.25710 6 12 0 3 3 3 0.44 5(1) 1.70 38.74290 3.25710 6 12 0 3 3 3 0.44 6(2) 1.70 38.74290 3.25710 6 12 0 3 3 3 0.44 7(1) 1.60 40.73999 1.26001 6 15 0 0 0 3 0.44 8(2) 1.60 40.73999 1.26001 6 15 0 0 0 3 0.44 9(1) 1.50 40.73999 1.26001 6 15 0 0 0 3 0.44 10(2) 1.50 40.73999 1.26001 6 15 0 0 0 3 0.44 11(1) 1.60 40.73999 1.26001 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99490 ( 99.957% of 12) Valence Lewis 28.74509 ( 95.817% of 30) ================== ============================ Total Lewis 40.73999 ( 97.000% of 42) ----------------------------------------------------- Valence non-Lewis 1.18142 ( 2.813% of 42) Rydberg non-Lewis 0.07858 ( 0.187% of 42) ================== ============================ Total non-Lewis 1.26001 ( 3.000% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97921) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.7058 0.0371 0.0073 -0.0003 -0.3753 -0.0249 0.0103 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0173 0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 ( 50.00%) 0.7071* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.6779 0.0030 -0.0126 0.0018 0.4236 -0.0445 -0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0128 0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 2. (1.97921) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.7058 -0.0371 -0.0073 0.0003 -0.3753 -0.0249 0.0103 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 ( 50.00%) 0.7071* C 6 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.6779 -0.0030 0.0126 -0.0018 0.4236 -0.0445 -0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 3. (1.66422) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0055 0.0050 -0.0145 -0.0038 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 -0.0153 -0.0058 -0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 4. (1.97953) BD ( 1) C 1 - H 12 ( 60.29%) 0.7765* C 1 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5320 0.0201 -0.0003 -0.0005 -0.0000 -0.0000 -0.0000 0.0000 0.8461 0.0159 0.0011 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0101 -0.0067 -0.0045 ( 39.71%) 0.6302* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0000 -0.0208 0.0000 5. (1.97921) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.0279 0.0401 -0.0053 0.0016 -0.7989 0.0197 0.0115 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 ( 50.00%) 0.7071* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.0279 0.0401 -0.0053 0.0016 0.7989 -0.0197 -0.0115 0.0012 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 6. (1.66422) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0098 0.0008 -0.0120 -0.0063 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0098 0.0008 0.0120 0.0063 0.0000 0.0000 0.0000 0.0000 7. (1.97953) BD ( 1) C 2 - H 11 ( 60.29%) 0.7765* C 2 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5320 -0.0201 0.0003 0.0005 0.7327 0.0137 0.0010 -0.0018 -0.4230 -0.0079 -0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 0.0147 0.0088 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0051 0.0067 0.0045 ( 39.71%) 0.6302* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 -0.0180 0.0104 0.0000 8. (1.97921) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.6779 0.0030 -0.0126 0.0018 -0.4236 0.0445 0.0012 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 ( 50.00%) 0.7071* C 4 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.7058 0.0371 0.0073 -0.0003 0.3753 0.0249 -0.0103 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 9. (1.97953) BD ( 1) C 3 - H 10 ( 60.29%) 0.7765* C 3 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5320 -0.0201 0.0003 0.0005 0.7327 0.0137 0.0010 -0.0018 0.4230 0.0079 0.0006 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0051 0.0067 0.0045 ( 39.71%) 0.6302* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 -0.0180 -0.0104 0.0000 10. (1.97921) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.7058 -0.0371 -0.0073 0.0003 0.3753 0.0249 -0.0103 0.0020 0.0000 0.0000 0.0000 0.0000 0.0173 0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 ( 50.00%) 0.7071* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.6779 -0.0030 0.0126 -0.0018 -0.4236 0.0445 0.0012 0.0008 0.0000 0.0000 0.0000 0.0000 0.0128 0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 11. (1.66422) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0055 0.0050 0.0145 0.0038 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 -0.0153 -0.0058 0.0024 -0.0024 0.0000 0.0000 0.0000 0.0000 12. (1.97953) BD ( 1) C 4 - H 9 ( 60.29%) 0.7765* C 4 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5320 -0.0201 0.0003 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.8461 0.0159 0.0011 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0101 0.0067 0.0045 ( 39.71%) 0.6302* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0000 -0.0208 0.0000 13. (1.97921) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.0279 -0.0401 0.0053 -0.0016 0.7989 -0.0197 -0.0115 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 ( 50.00%) 0.7071* C 6 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.0279 -0.0401 0.0053 -0.0016 -0.7989 0.0197 0.0115 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 14. (1.97953) BD ( 1) C 5 - H 8 ( 60.29%) 0.7765* C 5 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5320 0.0201 -0.0003 -0.0005 0.7327 0.0137 0.0010 -0.0018 -0.4230 -0.0079 -0.0006 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0085 0.0051 -0.0067 -0.0045 ( 39.71%) 0.6302* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0180 0.0104 0.0000 15. (1.97953) BD ( 1) C 6 - H 7 ( 60.29%) 0.7765* C 6 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5320 0.0201 -0.0003 -0.0005 0.7327 0.0137 0.0010 -0.0018 0.4230 0.0079 0.0006 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0147 0.0088 0.0000 0.0000 0.0000 0.0000 0.0085 0.0051 -0.0067 -0.0045 ( 39.71%) 0.6302* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0180 -0.0104 0.0000 16. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 17. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 18. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 19. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 20. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 22. (0.00668) RY*( 1) C 1 s( 1.00%)p89.87( 89.74%)d 9.27( 9.26%) -0.0000 -0.0204 0.0959 -0.0134 0.0138 -0.0000 -0.0000 -0.0000 -0.0000 0.0303 -0.9430 0.0726 -0.0439 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0728 0.2925 0.0390 -0.0140 23. (0.00218) RY*( 2) C 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0481 0.9553 -0.1344 -0.2495 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0518 0.0462 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 24. (0.00099) RY*( 3) C 1 s( 0.00%)p 1.00( 80.49%)d 0.24( 19.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8533 0.2551 0.1070 0.0000 0.0000 -0.0387 -0.0352 0.4056 -0.1668 0.0000 0.0000 0.0000 0.0000 25. (0.00083) RY*( 4) C 1 s( 51.65%)p 0.08( 4.33%)d 0.85( 44.02%) 0.0000 0.0098 0.7181 0.0002 0.0270 0.0000 0.0000 -0.0000 0.0000 -0.0146 -0.0909 -0.1021 0.1564 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5257 -0.3692 0.1175 -0.1170 26. (0.00066) RY*( 5) C 1 s( 0.00%)p 1.00( 49.26%)d 1.03( 50.74%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0046 -0.0281 0.6475 -0.2693 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3346 0.6288 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 27. (0.00036) RY*( 6) C 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0445 0.0132 0.0056 0.0000 0.0000 0.7391 0.6715 0.0213 -0.0087 0.0000 0.0000 0.0000 0.0000 28. (0.00017) RY*( 7) C 1 s( 53.92%)p 0.26( 13.77%)d 0.60( 32.31%) -0.0000 -0.0034 0.4362 0.5879 -0.0574 0.0000 0.0000 0.0000 0.0000 -0.0109 0.1988 0.1705 0.2627 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.2115 0.4972 -0.1757 0.0190 29. (0.00011) RY*( 8) C 1 s( 28.56%)p 0.12( 3.38%)d 2.38( 68.06%) -0.0000 -0.0202 -0.3418 0.4092 0.0303 0.0000 0.0000 0.0000 0.0000 0.0324 -0.0991 0.0733 -0.1326 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6464 0.0008 -0.4899 0.1508 30. (0.00005) RY*( 9) C 1 s( 0.00%)p 1.00( 76.07%)d 0.31( 23.93%) 31. (0.00005) RY*(10) C 1 s( 25.20%)p 1.92( 48.41%)d 1.05( 26.39%) 32. (0.00001) RY*(11) C 1 s( 0.00%)p 1.00( 31.30%)d 2.19( 68.70%) 33. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 34. (0.00001) RY*(13) C 1 s( 0.00%)p 1.00( 43.92%)d 1.28( 56.08%) 35. (0.00000) RY*(14) C 1 s( 95.11%)p 0.02( 1.78%)d 0.03( 3.12%) 36. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 17.19%)d 4.82( 82.81%) 39. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 2.34%)d41.75( 97.66%) 40. (0.00000) RY*(19) C 1 s( 20.31%)p 1.93( 39.27%)d 1.99( 40.42%) 41. (0.00001) RY*(20) C 1 s( 11.00%)p 7.84( 86.26%)d 0.25( 2.74%) 42. (0.00001) RY*(21) C 1 s( 12.44%)p 0.77( 9.61%)d 6.27( 77.95%) 43. (0.00000) RY*(22) C 1 s( 0.94%)p 3.73( 3.52%)d99.99( 95.54%) 44. (0.00668) RY*( 1) C 2 s( 1.00%)p89.87( 89.74%)d 9.27( 9.26%) 0.0000 -0.0204 0.0959 -0.0134 0.0138 -0.0263 0.8167 -0.0629 0.0380 0.0152 -0.4715 0.0363 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0631 0.2533 0.0000 0.0000 0.0000 0.0000 0.0364 -0.1463 0.0390 -0.0140 45. (0.00218) RY*( 2) C 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0241 0.4776 -0.0672 -0.1248 0.0417 0.8273 -0.1164 -0.2161 0.0000 0.0000 0.0000 0.0000 0.0259 -0.0231 0.0000 0.0000 0.0000 0.0000 0.0449 -0.0400 -0.0000 0.0000 46. (0.00099) RY*( 3) C 2 s( 0.00%)p 1.00( 80.49%)d 0.24( 19.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8533 0.2551 0.1070 0.0000 0.0000 -0.3319 0.1620 0.2363 -0.0530 0.0000 0.0000 0.0000 0.0000 47. (0.00083) RY*( 4) C 2 s( 51.65%)p 0.08( 4.33%)d 0.85( 44.02%) -0.0000 0.0098 0.7181 0.0002 0.0270 0.0126 0.0787 0.0884 -0.1354 -0.0073 -0.0455 -0.0510 0.0782 0.0000 0.0000 0.0000 0.0000 0.4553 -0.3197 0.0000 0.0000 0.0000 0.0000 -0.2629 0.1846 0.1175 -0.1170 48. (0.00066) RY*( 5) C 2 s( 0.00%)p 1.00( 49.26%)d 1.03( 50.74%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0023 0.0140 -0.3238 0.1347 -0.0040 0.0243 -0.5608 0.2332 0.0000 0.0000 0.0000 0.0000 -0.1673 0.3144 0.0000 0.0000 0.0000 0.0000 -0.2897 0.5446 0.0000 -0.0000 49. (0.00036) RY*( 6) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0445 -0.0132 -0.0056 0.0000 0.0000 0.3880 0.3282 0.6294 0.5859 0.0000 0.0000 0.0000 0.0000 50. (0.00017) RY*( 7) C 2 s( 53.92%)p 0.26( 13.77%)d 0.60( 32.31%) -0.0000 -0.0034 0.4362 0.5879 -0.0574 0.0095 -0.1722 -0.1476 -0.2275 -0.0055 0.0994 0.0852 0.1313 0.0000 0.0000 0.0000 0.0000 -0.1831 0.4306 0.0000 0.0000 0.0000 0.0000 0.1057 -0.2486 -0.1757 0.0190 51. (0.00011) RY*( 8) C 2 s( 28.56%)p 0.12( 3.38%)d 2.38( 68.06%) 0.0000 -0.0202 -0.3418 0.4092 0.0303 -0.0281 0.0858 -0.0634 0.1148 0.0162 -0.0495 0.0366 -0.0663 0.0000 0.0000 0.0000 0.0000 0.5598 0.0007 0.0000 0.0000 0.0000 0.0000 -0.3232 -0.0004 -0.4899 0.1508 52. (0.00005) RY*( 9) C 2 s( 0.72%)p99.99( 75.29%)d33.46( 24.00%) 53. (0.00005) RY*(10) C 2 s( 24.48%)p 2.01( 49.20%)d 1.07( 26.32%) 54. (0.00001) RY*(11) C 2 s( 13.18%)p 4.46( 58.80%)d 2.13( 28.02%) 55. (0.00001) RY*(12) C 2 s( 1.22%)p23.42( 28.59%)d57.51( 70.19%) 56. (0.00000) RY*(13) C 2 s( 95.22%)p 0.04( 3.40%)d 0.01( 1.39%) 57. (0.00001) RY*(14) C 2 s( 23.25%)p 0.30( 7.01%)d 3.00( 69.74%) 58. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 12.96%)d 6.72( 87.04%) 59. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 3.25%)d29.77( 96.75%) 60. (0.00000) RY*(17) C 2 s( 3.05%)p15.16( 46.17%)d16.67( 50.78%) 61. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 3.33%)d28.99( 96.67%) 62. (0.00000) RY*(19) C 2 s( 3.24%)p19.35( 62.74%)d10.49( 34.01%) 63. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 64. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 65. (0.00000) RY*(22) C 2 s( 0.64%)p14.05( 8.95%)d99.99( 90.41%) 66. (0.00668) RY*( 1) C 3 s( 1.00%)p89.87( 89.74%)d 9.27( 9.26%) 0.0000 -0.0204 0.0959 -0.0134 0.0138 -0.0263 0.8167 -0.0629 0.0380 -0.0152 0.4715 -0.0363 0.0219 0.0000 0.0000 0.0000 0.0000 0.0631 -0.2533 0.0000 0.0000 0.0000 0.0000 0.0364 -0.1463 0.0390 -0.0140 67. (0.00218) RY*( 2) C 3 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0241 -0.4776 0.0672 0.1248 0.0417 0.8273 -0.1164 -0.2161 0.0000 0.0000 0.0000 0.0000 0.0259 -0.0231 0.0000 0.0000 0.0000 0.0000 -0.0449 0.0400 0.0000 -0.0000 68. (0.00099) RY*( 3) C 3 s( 0.00%)p 1.00( 80.49%)d 0.24( 19.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8533 0.2551 0.1070 0.0000 0.0000 -0.3319 0.1620 -0.2363 0.0530 0.0000 0.0000 0.0000 0.0000 69. (0.00083) RY*( 4) C 3 s( 51.65%)p 0.08( 4.33%)d 0.85( 44.02%) -0.0000 0.0098 0.7181 0.0002 0.0270 0.0126 0.0787 0.0884 -0.1354 0.0073 0.0455 0.0510 -0.0782 0.0000 0.0000 0.0000 0.0000 -0.4553 0.3197 0.0000 0.0000 0.0000 0.0000 -0.2629 0.1846 0.1175 -0.1170 70. (0.00066) RY*( 5) C 3 s( 0.00%)p 1.00( 49.26%)d 1.03( 50.74%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0023 0.0140 -0.3238 0.1347 0.0040 -0.0243 0.5608 -0.2332 0.0000 0.0000 0.0000 0.0000 0.1673 -0.3144 0.0000 0.0000 0.0000 0.0000 -0.2897 0.5446 0.0000 -0.0000 71. (0.00036) RY*( 6) C 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0445 0.0132 0.0056 0.0000 0.0000 -0.3880 -0.3282 0.6294 0.5859 0.0000 0.0000 0.0000 0.0000 72. (0.00017) RY*( 7) C 3 s( 53.92%)p 0.26( 13.77%)d 0.60( 32.31%) -0.0000 -0.0034 0.4362 0.5879 -0.0574 0.0095 -0.1722 -0.1476 -0.2275 0.0055 -0.0994 -0.0852 -0.1313 0.0000 0.0000 0.0000 0.0000 0.1831 -0.4306 0.0000 0.0000 0.0000 0.0000 0.1057 -0.2486 -0.1757 0.0190 73. (0.00011) RY*( 8) C 3 s( 28.56%)p 0.12( 3.38%)d 2.38( 68.06%) 0.0000 -0.0202 -0.3418 0.4092 0.0303 -0.0281 0.0858 -0.0634 0.1148 -0.0162 0.0495 -0.0366 0.0663 -0.0000 -0.0000 -0.0000 -0.0000 -0.5598 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.3232 -0.0004 -0.4899 0.1508 74. (0.00005) RY*( 9) C 3 s( 0.72%)p99.99( 75.29%)d33.46( 24.00%) 75. (0.00005) RY*(10) C 3 s( 24.48%)p 2.01( 49.20%)d 1.07( 26.32%) 76. (0.00001) RY*(11) C 3 s( 13.18%)p 4.46( 58.80%)d 2.13( 28.02%) 77. (0.00001) RY*(12) C 3 s( 1.22%)p23.42( 28.59%)d57.51( 70.19%) 78. (0.00000) RY*(13) C 3 s( 95.22%)p 0.04( 3.40%)d 0.01( 1.39%) 79. (0.00001) RY*(14) C 3 s( 23.25%)p 0.30( 7.01%)d 3.00( 69.74%) 80. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 12.96%)d 6.72( 87.04%) 81. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 3.25%)d29.77( 96.75%) 82. (0.00000) RY*(17) C 3 s( 3.05%)p15.16( 46.17%)d16.67( 50.78%) 83. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 3.33%)d28.99( 96.67%) 84. (0.00000) RY*(19) C 3 s( 3.24%)p19.35( 62.74%)d10.49( 34.01%) 85. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 86. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 87. (0.00000) RY*(22) C 3 s( 0.64%)p14.05( 8.95%)d99.99( 90.41%) 88. (0.00668) RY*( 1) C 4 s( 1.00%)p89.87( 89.74%)d 9.27( 9.26%) 0.0000 -0.0204 0.0959 -0.0134 0.0138 0.0000 0.0000 -0.0000 -0.0000 -0.0303 0.9430 -0.0726 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0728 0.2925 0.0390 -0.0140 89. (0.00218) RY*( 2) C 4 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0481 0.9553 -0.1344 -0.2495 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0518 -0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 90. (0.00099) RY*( 3) C 4 s( 0.00%)p 1.00( 80.49%)d 0.24( 19.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8533 0.2551 0.1070 0.0000 0.0000 -0.0387 -0.0352 -0.4056 0.1668 0.0000 0.0000 0.0000 0.0000 91. (0.00083) RY*( 4) C 4 s( 51.65%)p 0.08( 4.33%)d 0.85( 44.02%) -0.0000 0.0098 0.7181 0.0002 0.0270 -0.0000 -0.0000 -0.0000 0.0000 0.0146 0.0909 0.1021 -0.1564 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5257 -0.3692 0.1175 -0.1170 92. (0.00066) RY*( 5) C 4 s( 0.00%)p 1.00( 49.26%)d 1.03( 50.74%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0046 -0.0281 0.6475 -0.2693 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.3346 -0.6288 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 93. (0.00036) RY*( 6) C 4 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0445 0.0132 0.0056 0.0000 0.0000 0.7391 0.6715 -0.0213 0.0087 0.0000 0.0000 0.0000 0.0000 94. (0.00017) RY*( 7) C 4 s( 53.92%)p 0.26( 13.77%)d 0.60( 32.31%) -0.0000 -0.0034 0.4362 0.5879 -0.0574 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 -0.1988 -0.1705 -0.2627 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.2115 0.4972 -0.1757 0.0190 95. (0.00011) RY*( 8) C 4 s( 28.56%)p 0.12( 3.38%)d 2.38( 68.06%) 0.0000 -0.0202 -0.3418 0.4092 0.0303 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0991 -0.0733 0.1326 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6464 0.0008 -0.4899 0.1508 96. (0.00005) RY*( 9) C 4 s( 0.00%)p 1.00( 76.07%)d 0.31( 23.93%) 97. (0.00005) RY*(10) C 4 s( 25.20%)p 1.92( 48.41%)d 1.05( 26.39%) 98. (0.00001) RY*(11) C 4 s( 0.00%)p 1.00( 31.30%)d 2.19( 68.70%) 99. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 100. (0.00001) RY*(13) C 4 s( 0.00%)p 1.00( 43.92%)d 1.28( 56.08%) 101. (0.00000) RY*(14) C 4 s( 95.11%)p 0.02( 1.78%)d 0.03( 3.12%) 102. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 103. (0.00000) RY*(16) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 17.19%)d 4.82( 82.81%) 105. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 2.34%)d41.75( 97.66%) 106. (0.00000) RY*(19) C 4 s( 20.31%)p 1.93( 39.27%)d 1.99( 40.42%) 107. (0.00001) RY*(20) C 4 s( 11.00%)p 7.84( 86.26%)d 0.25( 2.74%) 108. (0.00001) RY*(21) C 4 s( 12.44%)p 0.77( 9.61%)d 6.27( 77.95%) 109. (0.00000) RY*(22) C 4 s( 0.94%)p 3.73( 3.52%)d99.99( 95.54%) 110. (0.00668) RY*( 1) C 5 s( 1.00%)p89.87( 89.74%)d 9.27( 9.26%) -0.0000 -0.0204 0.0959 -0.0134 0.0138 0.0263 -0.8167 0.0629 -0.0380 -0.0152 0.4715 -0.0363 0.0219 -0.0000 -0.0000 -0.0000 -0.0000 -0.0631 0.2533 -0.0000 -0.0000 -0.0000 -0.0000 0.0364 -0.1463 0.0390 -0.0140 111. (0.00218) RY*( 2) C 5 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0241 0.4776 -0.0672 -0.1248 0.0417 0.8273 -0.1164 -0.2161 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0231 0.0000 0.0000 0.0000 0.0000 -0.0449 0.0400 -0.0000 0.0000 112. (0.00099) RY*( 3) C 5 s( 0.00%)p 1.00( 80.49%)d 0.24( 19.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8533 0.2551 0.1070 0.0000 0.0000 0.3706 -0.1269 -0.1693 0.1139 0.0000 0.0000 0.0000 0.0000 113. (0.00083) RY*( 4) C 5 s( 51.65%)p 0.08( 4.33%)d 0.85( 44.02%) 0.0000 0.0098 0.7181 0.0002 0.0270 -0.0126 -0.0787 -0.0884 0.1354 0.0073 0.0455 0.0510 -0.0782 0.0000 0.0000 0.0000 0.0000 0.4553 -0.3197 0.0000 0.0000 0.0000 0.0000 -0.2629 0.1846 0.1175 -0.1170 114. (0.00066) RY*( 5) C 5 s( 0.00%)p 1.00( 49.26%)d 1.03( 50.74%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0023 -0.0140 0.3238 -0.1347 0.0040 -0.0243 0.5608 -0.2332 0.0000 0.0000 0.0000 0.0000 -0.1673 0.3144 0.0000 0.0000 0.0000 0.0000 -0.2897 0.5446 -0.0000 0.0000 115. (0.00036) RY*( 6) C 5 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0445 -0.0132 -0.0056 0.0000 0.0000 0.3511 0.3433 0.6507 0.5772 0.0000 0.0000 0.0000 0.0000 116. (0.00017) RY*( 7) C 5 s( 53.92%)p 0.26( 13.77%)d 0.60( 32.31%) -0.0000 -0.0034 0.4362 0.5879 -0.0574 -0.0095 0.1722 0.1476 0.2275 0.0055 -0.0994 -0.0852 -0.1313 0.0000 0.0000 0.0000 0.0000 -0.1831 0.4306 0.0000 0.0000 0.0000 0.0000 0.1057 -0.2486 -0.1757 0.0190 117. (0.00011) RY*( 8) C 5 s( 28.56%)p 0.12( 3.38%)d 2.38( 68.06%) -0.0000 -0.0202 -0.3418 0.4092 0.0303 0.0281 -0.0858 0.0634 -0.1148 -0.0162 0.0495 -0.0366 0.0663 0.0000 0.0000 0.0000 0.0000 0.5598 0.0007 0.0000 0.0000 0.0000 0.0000 -0.3232 -0.0004 -0.4899 0.1508 118. (0.00005) RY*( 9) C 5 s( 0.72%)p99.99( 75.29%)d33.45( 24.00%) 119. (0.00005) RY*(10) C 5 s( 24.48%)p 2.01( 49.20%)d 1.07( 26.32%) 120. (0.00001) RY*(11) C 5 s( 13.18%)p 4.46( 58.80%)d 2.13( 28.02%) 121. (0.00001) RY*(12) C 5 s( 1.22%)p23.42( 28.59%)d57.51( 70.19%) 122. (0.00000) RY*(13) C 5 s( 95.22%)p 0.04( 3.40%)d 0.01( 1.39%) 123. (0.00001) RY*(14) C 5 s( 23.25%)p 0.30( 7.01%)d 3.00( 69.74%) 124. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 3.74%)d25.77( 96.26%) 125. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 12.42%)d 7.05( 87.58%) 126. (0.00000) RY*(17) C 5 s( 3.04%)p15.17( 46.18%)d16.68( 50.78%) 127. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 3.37%)d28.67( 96.63%) 128. (0.00000) RY*(19) C 5 s( 3.24%)p19.35( 62.74%)d10.49( 34.01%) 129. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 130. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 131. (0.00000) RY*(22) C 5 s( 0.64%)p14.04( 8.95%)d99.99( 90.41%) 132. (0.00668) RY*( 1) C 6 s( 1.00%)p89.87( 89.74%)d 9.27( 9.26%) -0.0000 -0.0204 0.0959 -0.0134 0.0138 0.0263 -0.8167 0.0629 -0.0380 0.0152 -0.4715 0.0363 -0.0219 -0.0000 -0.0000 -0.0000 -0.0000 0.0631 -0.2533 -0.0000 -0.0000 -0.0000 -0.0000 0.0364 -0.1463 0.0390 -0.0140 133. (0.00218) RY*( 2) C 6 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0241 -0.4776 0.0672 0.1248 0.0417 0.8273 -0.1164 -0.2161 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0231 0.0000 0.0000 0.0000 0.0000 0.0449 -0.0400 -0.0000 0.0000 134. (0.00099) RY*( 3) C 6 s( 0.00%)p 1.00( 80.49%)d 0.24( 19.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.8533 0.2551 0.1070 0.0000 0.0000 0.3706 -0.1269 0.1693 -0.1139 0.0000 0.0000 0.0000 0.0000 135. (0.00083) RY*( 4) C 6 s( 51.65%)p 0.08( 4.33%)d 0.85( 44.02%) 0.0000 0.0098 0.7181 0.0002 0.0270 -0.0126 -0.0787 -0.0884 0.1354 -0.0073 -0.0455 -0.0510 0.0782 0.0000 0.0000 0.0000 0.0000 -0.4553 0.3197 0.0000 0.0000 0.0000 0.0000 -0.2629 0.1846 0.1175 -0.1170 136. (0.00066) RY*( 5) C 6 s( 0.00%)p 1.00( 49.26%)d 1.03( 50.74%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0023 -0.0140 0.3238 -0.1347 -0.0040 0.0243 -0.5608 0.2332 0.0000 0.0000 0.0000 0.0000 0.1673 -0.3144 0.0000 0.0000 0.0000 0.0000 -0.2897 0.5446 0.0000 -0.0000 137. (0.00036) RY*( 6) C 6 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0445 0.0132 0.0056 0.0000 0.0000 -0.3511 -0.3433 0.6507 0.5772 0.0000 0.0000 0.0000 0.0000 138. (0.00017) RY*( 7) C 6 s( 53.92%)p 0.26( 13.77%)d 0.60( 32.31%) -0.0000 -0.0034 0.4362 0.5879 -0.0574 -0.0095 0.1722 0.1476 0.2275 -0.0055 0.0994 0.0852 0.1313 0.0000 0.0000 0.0000 0.0000 0.1831 -0.4306 0.0000 0.0000 0.0000 0.0000 0.1057 -0.2486 -0.1757 0.0190 139. (0.00011) RY*( 8) C 6 s( 28.56%)p 0.12( 3.38%)d 2.38( 68.06%) -0.0000 -0.0202 -0.3418 0.4092 0.0303 0.0281 -0.0858 0.0634 -0.1148 0.0162 -0.0495 0.0366 -0.0663 -0.0000 -0.0000 -0.0000 -0.0000 -0.5598 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.3232 -0.0004 -0.4899 0.1508 140. (0.00005) RY*( 9) C 6 s( 0.72%)p99.99( 75.29%)d33.45( 24.00%) 141. (0.00005) RY*(10) C 6 s( 24.48%)p 2.01( 49.20%)d 1.07( 26.32%) 142. (0.00001) RY*(11) C 6 s( 13.18%)p 4.46( 58.80%)d 2.13( 28.02%) 143. (0.00001) RY*(12) C 6 s( 1.22%)p23.42( 28.59%)d57.51( 70.19%) 144. (0.00000) RY*(13) C 6 s( 95.22%)p 0.04( 3.40%)d 0.01( 1.39%) 145. (0.00001) RY*(14) C 6 s( 23.25%)p 0.30( 7.01%)d 3.00( 69.74%) 146. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 3.74%)d25.77( 96.26%) 147. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 12.42%)d 7.05( 87.58%) 148. (0.00000) RY*(17) C 6 s( 3.04%)p15.17( 46.18%)d16.68( 50.78%) 149. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 3.37%)d28.67( 96.63%) 150. (0.00000) RY*(19) C 6 s( 3.24%)p19.35( 62.74%)d10.49( 34.01%) 151. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 152. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 153. (0.00000) RY*(22) C 6 s( 0.64%)p14.04( 8.95%)d99.99( 90.41%) 154. (0.00052) RY*( 1) H 7 s( 98.54%)p 0.01( 1.46%) 0.0029 0.9926 0.0082 0.1047 0.0605 0.0000 155. (0.00020) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 156. (0.00015) RY*( 3) H 7 s( 93.95%)p 0.06( 6.05%) 0.0042 -0.0379 0.9685 0.2130 0.1230 0.0000 157. (0.00006) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 158. (0.00004) RY*( 5) H 7 s( 7.55%)p12.24( 92.45%) 159. (0.00052) RY*( 1) H 8 s( 98.54%)p 0.01( 1.46%) 0.0029 0.9926 0.0082 0.1047 -0.0605 0.0000 160. (0.00020) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 161. (0.00015) RY*( 3) H 8 s( 93.95%)p 0.06( 6.05%) 0.0042 -0.0379 0.9685 0.2130 -0.1230 0.0000 162. (0.00006) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 163. (0.00004) RY*( 5) H 8 s( 7.55%)p12.24( 92.45%) 164. (0.00052) RY*( 1) H 9 s( 98.54%)p 0.01( 1.46%) 0.0029 0.9926 0.0082 -0.0000 -0.1209 0.0000 165. (0.00020) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 166. (0.00015) RY*( 3) H 9 s( 93.95%)p 0.06( 6.05%) 0.0042 -0.0379 0.9685 0.0000 -0.2460 0.0000 167. (0.00006) RY*( 4) H 9 s( 0.00%)p 1.00(100.00%) 168. (0.00004) RY*( 5) H 9 s( 7.55%)p12.24( 92.45%) 169. (0.00052) RY*( 1) H 10 s( 98.54%)p 0.01( 1.46%) 0.0029 0.9926 0.0082 -0.1047 -0.0605 0.0000 170. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 171. (0.00015) RY*( 3) H 10 s( 93.95%)p 0.06( 6.05%) 0.0042 -0.0379 0.9685 -0.2130 -0.1230 0.0000 172. (0.00006) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 173. (0.00004) RY*( 5) H 10 s( 7.55%)p12.24( 92.45%) 174. (0.00052) RY*( 1) H 11 s( 98.54%)p 0.01( 1.46%) 0.0029 0.9926 0.0082 -0.1047 0.0605 0.0000 175. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 176. (0.00015) RY*( 3) H 11 s( 93.95%)p 0.06( 6.05%) 0.0042 -0.0379 0.9685 -0.2130 0.1230 0.0000 177. (0.00006) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 178. (0.00004) RY*( 5) H 11 s( 7.55%)p12.24( 92.45%) 179. (0.00052) RY*( 1) H 12 s( 98.54%)p 0.01( 1.46%) 0.0029 0.9926 0.0082 -0.0000 0.1209 0.0000 180. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 181. (0.00015) RY*( 3) H 12 s( 93.95%)p 0.06( 6.05%) 0.0042 -0.0379 0.9685 0.0000 0.2460 0.0000 182. (0.00006) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 183. (0.00004) RY*( 5) H 12 s( 7.55%)p12.24( 92.45%) 184. (0.01641) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.7058 0.0371 0.0073 -0.0003 -0.3753 -0.0249 0.0103 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0173 0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 ( 50.00%) -0.7071* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.6779 0.0030 -0.0126 0.0018 0.4236 -0.0445 -0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0128 0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 185. (0.01641) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.7058 -0.0371 -0.0073 0.0003 -0.3753 -0.0249 0.0103 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 ( 50.00%) -0.7071* C 6 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.6779 -0.0030 0.0126 -0.0018 0.4236 -0.0445 -0.0012 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 186. (0.33267) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0055 0.0050 -0.0145 -0.0038 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 -0.0153 -0.0058 -0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 187. (0.01416) BD*( 1) C 1 - H 12 ( 39.71%) 0.6302* C 1 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5320 -0.0201 0.0003 0.0005 0.0000 0.0000 0.0000 -0.0000 -0.8461 -0.0159 -0.0011 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0170 0.0101 0.0067 0.0045 ( 60.29%) -0.7765* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0000 0.0208 -0.0000 188. (0.01641) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.0279 0.0401 -0.0053 0.0016 -0.7989 0.0197 0.0115 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 ( 50.00%) -0.7071* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.0279 0.0401 -0.0053 0.0016 0.7989 -0.0197 -0.0115 0.0012 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 189. (0.33267) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0098 0.0008 -0.0120 -0.0063 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0098 0.0008 0.0120 0.0063 0.0000 0.0000 0.0000 0.0000 190. (0.01416) BD*( 1) C 2 - H 11 ( 39.71%) 0.6302* C 2 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5320 0.0201 -0.0003 -0.0005 -0.7327 -0.0137 -0.0010 0.0018 0.4230 0.0079 0.0006 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 -0.0088 -0.0000 -0.0000 -0.0000 -0.0000 0.0085 0.0051 -0.0067 -0.0045 ( 60.29%) -0.7765* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 0.0180 -0.0104 -0.0000 191. (0.01641) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.6779 0.0030 -0.0126 0.0018 -0.4236 0.0445 0.0012 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 ( 50.00%) -0.7071* C 4 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.7058 0.0371 0.0073 -0.0003 0.3753 0.0249 -0.0103 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 192. (0.01416) BD*( 1) C 3 - H 10 ( 39.71%) 0.6302* C 3 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5320 0.0201 -0.0003 -0.0005 -0.7327 -0.0137 -0.0010 0.0018 -0.4230 -0.0079 -0.0006 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 0.0085 0.0051 -0.0067 -0.0045 ( 60.29%) -0.7765* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 0.0180 0.0104 -0.0000 193. (0.01641) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.7058 -0.0371 -0.0073 0.0003 0.3753 0.0249 -0.0103 0.0020 0.0000 0.0000 0.0000 0.0000 0.0173 0.0084 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0261 0.0050 ( 50.00%) -0.7071* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 -0.6779 -0.0030 0.0126 -0.0018 -0.4236 0.0445 0.0012 0.0008 0.0000 0.0000 0.0000 0.0000 0.0128 0.0099 0.0000 0.0000 0.0000 0.0000 0.0127 0.0040 -0.0261 0.0050 194. (0.33267) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 0.0055 0.0050 0.0145 0.0038 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0190 0.0158 0.0018 0.0000 0.0000 -0.0153 -0.0058 0.0024 -0.0024 0.0000 0.0000 0.0000 0.0000 195. (0.01416) BD*( 1) C 4 - H 9 ( 39.71%) 0.6302* C 4 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5320 0.0201 -0.0003 -0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.8461 -0.0159 -0.0011 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0170 -0.0101 -0.0067 -0.0045 ( 60.29%) -0.7765* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0000 0.0208 -0.0000 196. (0.01641) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.0279 -0.0401 0.0053 -0.0016 0.7989 -0.0197 -0.0115 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 ( 50.00%) -0.7071* C 6 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0121 0.0000 0.0003 0.0279 -0.0401 0.0053 -0.0016 -0.7989 0.0197 0.0115 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0105 -0.0261 0.0050 197. (0.01416) BD*( 1) C 5 - H 8 ( 39.71%) 0.6302* C 5 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5320 -0.0201 0.0003 0.0005 -0.7327 -0.0137 -0.0010 0.0018 0.4230 0.0079 0.0006 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 -0.0051 0.0067 0.0045 ( 60.29%) -0.7765* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0180 -0.0104 -0.0000 198. (0.01416) BD*( 1) C 6 - H 7 ( 39.71%) 0.6302* C 6 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5320 -0.0201 0.0003 0.0005 -0.7327 -0.0137 -0.0010 0.0018 -0.4230 -0.0079 -0.0006 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 -0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 -0.0051 0.0067 0.0045 ( 60.29%) -0.7765* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0180 0.0104 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 2) C 1 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 2) C 4 - C 5 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 186. BD*( 2) C 1 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 189. BD*( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 194. BD*( 2) C 4 - C 5 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) C 3 1.37 1.96 0.046 1. BD ( 1) C 1 - C 2 / 67. RY*( 2) C 3 1.29 2.08 0.047 1. BD ( 1) C 1 - C 2 /132. RY*( 1) C 6 1.37 1.96 0.046 1. BD ( 1) C 1 - C 2 /133. RY*( 2) C 6 1.29 2.08 0.047 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 1 - C 6 2.77 1.27 0.053 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - H 12 0.97 1.13 0.030 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 2 - C 3 2.77 1.27 0.053 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 2 - H 11 0.97 1.13 0.030 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 3 - H 10 2.49 1.13 0.048 1. BD ( 1) C 1 - C 2 /198. BD*( 1) C 6 - H 7 2.49 1.13 0.048 2. BD ( 1) C 1 - C 6 / 44. RY*( 1) C 2 1.37 1.96 0.046 2. BD ( 1) C 1 - C 6 / 45. RY*( 2) C 2 1.29 2.08 0.047 2. BD ( 1) C 1 - C 6 /110. RY*( 1) C 5 1.37 1.96 0.046 2. BD ( 1) C 1 - C 6 /111. RY*( 2) C 5 1.29 2.08 0.047 2. BD ( 1) C 1 - C 6 /184. BD*( 1) C 1 - C 2 2.77 1.27 0.053 2. BD ( 1) C 1 - C 6 /187. BD*( 1) C 1 - H 12 0.97 1.13 0.030 2. BD ( 1) C 1 - C 6 /190. BD*( 1) C 2 - H 11 2.49 1.13 0.048 2. BD ( 1) C 1 - C 6 /196. BD*( 1) C 5 - C 6 2.77 1.27 0.053 2. BD ( 1) C 1 - C 6 /197. BD*( 1) C 5 - H 8 2.49 1.13 0.048 2. BD ( 1) C 1 - C 6 /198. BD*( 1) C 6 - H 7 0.97 1.13 0.030 3. BD ( 2) C 1 - C 6 / 46. RY*( 3) C 2 1.12 0.67 0.027 3. BD ( 2) C 1 - C 6 /112. RY*( 3) C 5 1.12 0.67 0.027 3. BD ( 2) C 1 - C 6 /189. BD*( 2) C 2 - C 3 20.48 0.28 0.068 3. BD ( 2) C 1 - C 6 /194. BD*( 2) C 4 - C 5 20.48 0.28 0.068 4. BD ( 1) C 1 - H 12 / 44. RY*( 1) C 2 1.48 1.78 0.046 4. BD ( 1) C 1 - H 12 /132. RY*( 1) C 6 1.48 1.78 0.046 4. BD ( 1) C 1 - H 12 /184. BD*( 1) C 1 - C 2 0.58 1.09 0.023 4. BD ( 1) C 1 - H 12 /185. BD*( 1) C 1 - C 6 0.58 1.09 0.023 4. BD ( 1) C 1 - H 12 /188. BD*( 1) C 2 - C 3 3.82 1.09 0.058 4. BD ( 1) C 1 - H 12 /196. BD*( 1) C 5 - C 6 3.82 1.09 0.058 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.37 1.96 0.046 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.29 2.08 0.047 5. BD ( 1) C 2 - C 3 / 88. RY*( 1) C 4 1.37 1.96 0.046 5. BD ( 1) C 2 - C 3 / 89. RY*( 2) C 4 1.29 2.08 0.047 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 1 - C 2 2.77 1.27 0.053 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - H 12 2.49 1.13 0.048 5. BD ( 1) C 2 - C 3 /190. BD*( 1) C 2 - H 11 0.97 1.13 0.030 5. BD ( 1) C 2 - C 3 /191. BD*( 1) C 3 - C 4 2.77 1.27 0.053 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 3 - H 10 0.97 1.13 0.030 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 4 - H 9 2.49 1.13 0.048 6. BD ( 2) C 2 - C 3 / 24. RY*( 3) C 1 1.12 0.67 0.027 6. BD ( 2) C 2 - C 3 / 90. RY*( 3) C 4 1.12 0.67 0.027 6. BD ( 2) C 2 - C 3 /186. BD*( 2) C 1 - C 6 20.48 0.28 0.068 6. BD ( 2) C 2 - C 3 /194. BD*( 2) C 4 - C 5 20.48 0.28 0.068 7. BD ( 1) C 2 - H 11 / 22. RY*( 1) C 1 1.48 1.78 0.046 7. BD ( 1) C 2 - H 11 / 66. RY*( 1) C 3 1.48 1.78 0.046 7. BD ( 1) C 2 - H 11 /184. BD*( 1) C 1 - C 2 0.58 1.09 0.023 7. BD ( 1) C 2 - H 11 /185. BD*( 1) C 1 - C 6 3.82 1.09 0.058 7. BD ( 1) C 2 - H 11 /188. BD*( 1) C 2 - C 3 0.58 1.09 0.023 7. BD ( 1) C 2 - H 11 /191. BD*( 1) C 3 - C 4 3.82 1.09 0.058 8. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 1.37 1.96 0.046 8. BD ( 1) C 3 - C 4 / 45. RY*( 2) C 2 1.29 2.08 0.047 8. BD ( 1) C 3 - C 4 /110. RY*( 1) C 5 1.37 1.96 0.046 8. BD ( 1) C 3 - C 4 /111. RY*( 2) C 5 1.29 2.08 0.047 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 2 - C 3 2.77 1.27 0.053 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 2 - H 11 2.49 1.13 0.048 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 3 - H 10 0.97 1.13 0.030 8. BD ( 1) C 3 - C 4 /193. BD*( 1) C 4 - C 5 2.77 1.27 0.053 8. BD ( 1) C 3 - C 4 /195. BD*( 1) C 4 - H 9 0.97 1.13 0.030 8. BD ( 1) C 3 - C 4 /197. BD*( 1) C 5 - H 8 2.49 1.13 0.048 9. BD ( 1) C 3 - H 10 / 44. RY*( 1) C 2 1.48 1.78 0.046 9. BD ( 1) C 3 - H 10 / 88. RY*( 1) C 4 1.48 1.78 0.046 9. BD ( 1) C 3 - H 10 /184. BD*( 1) C 1 - C 2 3.82 1.09 0.058 9. BD ( 1) C 3 - H 10 /188. BD*( 1) C 2 - C 3 0.58 1.09 0.023 9. BD ( 1) C 3 - H 10 /191. BD*( 1) C 3 - C 4 0.58 1.09 0.023 9. BD ( 1) C 3 - H 10 /193. BD*( 1) C 4 - C 5 3.82 1.09 0.058 10. BD ( 1) C 4 - C 5 / 66. RY*( 1) C 3 1.37 1.96 0.046 10. BD ( 1) C 4 - C 5 / 67. RY*( 2) C 3 1.29 2.08 0.047 10. BD ( 1) C 4 - C 5 /132. RY*( 1) C 6 1.37 1.96 0.046 10. BD ( 1) C 4 - C 5 /133. RY*( 2) C 6 1.29 2.08 0.047 10. BD ( 1) C 4 - C 5 /191. BD*( 1) C 3 - C 4 2.77 1.27 0.053 10. BD ( 1) C 4 - C 5 /192. BD*( 1) C 3 - H 10 2.49 1.13 0.048 10. BD ( 1) C 4 - C 5 /195. BD*( 1) C 4 - H 9 0.97 1.13 0.030 10. BD ( 1) C 4 - C 5 /196. BD*( 1) C 5 - C 6 2.77 1.27 0.053 10. BD ( 1) C 4 - C 5 /197. BD*( 1) C 5 - H 8 0.97 1.13 0.030 10. BD ( 1) C 4 - C 5 /198. BD*( 1) C 6 - H 7 2.49 1.13 0.048 11. BD ( 2) C 4 - C 5 / 68. RY*( 3) C 3 1.12 0.67 0.027 11. BD ( 2) C 4 - C 5 /134. RY*( 3) C 6 1.12 0.67 0.027 11. BD ( 2) C 4 - C 5 /186. BD*( 2) C 1 - C 6 20.48 0.28 0.068 11. BD ( 2) C 4 - C 5 /189. BD*( 2) C 2 - C 3 20.48 0.28 0.068 12. BD ( 1) C 4 - H 9 / 66. RY*( 1) C 3 1.48 1.78 0.046 12. BD ( 1) C 4 - H 9 /110. RY*( 1) C 5 1.48 1.78 0.046 12. BD ( 1) C 4 - H 9 /188. BD*( 1) C 2 - C 3 3.82 1.09 0.058 12. BD ( 1) C 4 - H 9 /191. BD*( 1) C 3 - C 4 0.58 1.09 0.023 12. BD ( 1) C 4 - H 9 /193. BD*( 1) C 4 - C 5 0.58 1.09 0.023 12. BD ( 1) C 4 - H 9 /196. BD*( 1) C 5 - C 6 3.82 1.09 0.058 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 1.37 1.96 0.046 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.29 2.08 0.047 13. BD ( 1) C 5 - C 6 / 88. RY*( 1) C 4 1.37 1.96 0.046 13. BD ( 1) C 5 - C 6 / 89. RY*( 2) C 4 1.29 2.08 0.047 13. BD ( 1) C 5 - C 6 /185. BD*( 1) C 1 - C 6 2.77 1.27 0.053 13. BD ( 1) C 5 - C 6 /187. BD*( 1) C 1 - H 12 2.49 1.13 0.048 13. BD ( 1) C 5 - C 6 /193. BD*( 1) C 4 - C 5 2.77 1.27 0.053 13. BD ( 1) C 5 - C 6 /195. BD*( 1) C 4 - H 9 2.49 1.13 0.048 13. BD ( 1) C 5 - C 6 /197. BD*( 1) C 5 - H 8 0.97 1.13 0.030 13. BD ( 1) C 5 - C 6 /198. BD*( 1) C 6 - H 7 0.97 1.13 0.030 14. BD ( 1) C 5 - H 8 / 88. RY*( 1) C 4 1.48 1.78 0.046 14. BD ( 1) C 5 - H 8 /132. RY*( 1) C 6 1.48 1.78 0.046 14. BD ( 1) C 5 - H 8 /185. BD*( 1) C 1 - C 6 3.82 1.09 0.058 14. BD ( 1) C 5 - H 8 /191. BD*( 1) C 3 - C 4 3.82 1.09 0.058 14. BD ( 1) C 5 - H 8 /193. BD*( 1) C 4 - C 5 0.58 1.09 0.023 14. BD ( 1) C 5 - H 8 /196. BD*( 1) C 5 - C 6 0.58 1.09 0.023 15. BD ( 1) C 6 - H 7 / 22. RY*( 1) C 1 1.48 1.78 0.046 15. BD ( 1) C 6 - H 7 /110. RY*( 1) C 5 1.48 1.78 0.046 15. BD ( 1) C 6 - H 7 /184. BD*( 1) C 1 - C 2 3.82 1.09 0.058 15. BD ( 1) C 6 - H 7 /185. BD*( 1) C 1 - C 6 0.58 1.09 0.023 15. BD ( 1) C 6 - H 7 /193. BD*( 1) C 4 - C 5 3.82 1.09 0.058 15. BD ( 1) C 6 - H 7 /196. BD*( 1) C 5 - C 6 0.58 1.09 0.023 16. CR ( 1) C 1 / 45. RY*( 2) C 2 1.50 11.41 0.117 16. CR ( 1) C 1 /133. RY*( 2) C 6 1.50 11.41 0.117 16. CR ( 1) C 1 /188. BD*( 1) C 2 - C 3 0.72 10.60 0.078 16. CR ( 1) C 1 /196. BD*( 1) C 5 - C 6 0.72 10.60 0.078 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.50 11.41 0.117 17. CR ( 1) C 2 / 67. RY*( 2) C 3 1.50 11.41 0.117 17. CR ( 1) C 2 /185. BD*( 1) C 1 - C 6 0.72 10.60 0.078 17. CR ( 1) C 2 /191. BD*( 1) C 3 - C 4 0.72 10.60 0.078 18. CR ( 1) C 3 / 45. RY*( 2) C 2 1.50 11.41 0.117 18. CR ( 1) C 3 / 89. RY*( 2) C 4 1.50 11.41 0.117 18. CR ( 1) C 3 /184. BD*( 1) C 1 - C 2 0.72 10.60 0.078 18. CR ( 1) C 3 /193. BD*( 1) C 4 - C 5 0.72 10.60 0.078 19. CR ( 1) C 4 / 67. RY*( 2) C 3 1.50 11.41 0.117 19. CR ( 1) C 4 /111. RY*( 2) C 5 1.50 11.41 0.117 19. CR ( 1) C 4 /188. BD*( 1) C 2 - C 3 0.72 10.60 0.078 19. CR ( 1) C 4 /196. BD*( 1) C 5 - C 6 0.72 10.60 0.078 20. CR ( 1) C 5 / 89. RY*( 2) C 4 1.50 11.41 0.117 20. CR ( 1) C 5 /133. RY*( 2) C 6 1.50 11.41 0.117 20. CR ( 1) C 5 /185. BD*( 1) C 1 - C 6 0.72 10.60 0.078 20. CR ( 1) C 5 /191. BD*( 1) C 3 - C 4 0.72 10.60 0.078 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.50 11.41 0.117 21. CR ( 1) C 6 /111. RY*( 2) C 5 1.50 11.41 0.117 21. CR ( 1) C 6 /184. BD*( 1) C 1 - C 2 0.72 10.60 0.078 21. CR ( 1) C 6 /193. BD*( 1) C 4 - C 5 0.72 10.60 0.078 186. BD*( 2) C 1 - C 6 / 24. RY*( 3) C 1 2.51 0.38 0.068 186. BD*( 2) C 1 - C 6 / 36. RY*( 15) C 1 0.75 0.41 0.038 186. BD*( 2) C 1 - C 6 /134. RY*( 3) C 6 2.51 0.38 0.068 186. BD*( 2) C 1 - C 6 /151. RY*( 20) C 6 0.75 0.41 0.038 189. BD*( 2) C 2 - C 3 / 46. RY*( 3) C 2 2.51 0.38 0.068 189. BD*( 2) C 2 - C 3 / 63. RY*( 20) C 2 0.75 0.41 0.038 189. BD*( 2) C 2 - C 3 / 68. RY*( 3) C 3 2.51 0.38 0.068 189. BD*( 2) C 2 - C 3 / 85. RY*( 20) C 3 0.75 0.41 0.038 194. BD*( 2) C 4 - C 5 / 90. RY*( 3) C 4 2.51 0.38 0.068 194. BD*( 2) C 4 - C 5 /102. RY*( 15) C 4 0.75 0.41 0.038 194. BD*( 2) C 4 - C 5 /112. RY*( 3) C 5 2.51 0.38 0.068 194. BD*( 2) C 4 - C 5 /129. RY*( 20) C 5 0.75 0.41 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.97921 -0.69747 185(g),188(g),192(v),198(v) 66(v),132(v),67(v),133(v) 187(g),190(g) 2. BD ( 1) C 1 - C 6 1.97921 -0.69747 184(g),196(g),190(v),197(v) 44(v),110(v),45(v),111(v) 187(g),198(g) 3. BD ( 2) C 1 - C 6 1.66422 -0.25070 189(v),194(v),46(v),112(v) 4. BD ( 1) C 1 - H 12 1.97953 -0.51521 188(v),196(v),44(v),132(v) 184(g),185(g) 5. BD ( 1) C 2 - C 3 1.97921 -0.69747 184(g),191(g),187(v),195(v) 22(v),88(v),23(v),89(v) 190(g),192(g) 6. BD ( 2) C 2 - C 3 1.66422 -0.25070 186(v),194(v),24(v),90(v) 7. BD ( 1) C 2 - H 11 1.97953 -0.51521 185(v),191(v),22(v),66(v) 184(g),188(g) 8. BD ( 1) C 3 - C 4 1.97921 -0.69747 188(g),193(g),190(v),197(v) 44(v),110(v),45(v),111(v) 192(g),195(g) 9. BD ( 1) C 3 - H 10 1.97953 -0.51521 184(v),193(v),44(v),88(v) 188(g),191(g) 10. BD ( 1) C 4 - C 5 1.97921 -0.69747 191(g),196(g),192(v),198(v) 66(v),132(v),67(v),133(v) 195(g),197(g) 11. BD ( 2) C 4 - C 5 1.66422 -0.25070 186(v),189(v),68(v),134(v) 12. BD ( 1) C 4 - H 9 1.97953 -0.51521 188(v),196(v),66(v),110(v) 191(g),193(g) 13. BD ( 1) C 5 - C 6 1.97921 -0.69747 185(g),193(g),187(v),195(v) 22(v),88(v),23(v),89(v) 197(g),198(g) 14. BD ( 1) C 5 - H 8 1.97953 -0.51521 185(v),191(v),88(v),132(v) 193(g),196(g) 15. BD ( 1) C 6 - H 7 1.97953 -0.51521 184(v),193(v),22(v),110(v) 185(g),196(g) 16. CR ( 1) C 1 1.99915 -10.02975 45(v),133(v),188(v),196(v) 17. CR ( 1) C 2 1.99915 -10.02975 23(v),67(v),185(v),191(v) 18. CR ( 1) C 3 1.99915 -10.02975 45(v),89(v),184(v),193(v) 19. CR ( 1) C 4 1.99915 -10.02975 67(v),111(v),188(v),196(v) 20. CR ( 1) C 5 1.99915 -10.02975 89(v),133(v),185(v),191(v) 21. CR ( 1) C 6 1.99915 -10.02975 23(v),111(v),184(v),193(v) 22. RY*( 1) C 1 0.00668 1.26350 23. RY*( 2) C 1 0.00218 1.38455 24. RY*( 3) C 1 0.00099 0.41433 25. RY*( 4) C 1 0.00083 1.61066 26. RY*( 5) C 1 0.00066 1.45745 27. RY*( 6) C 1 0.00036 3.05993 28. RY*( 7) C 1 0.00017 2.26563 29. RY*( 8) C 1 0.00011 1.56933 30. RY*( 9) C 1 0.00005 2.73377 31. RY*( 10) C 1 0.00005 1.91996 32. RY*( 11) C 1 0.00001 2.81528 33. RY*( 12) C 1 0.00000 2.78688 34. RY*( 13) C 1 0.00001 1.78963 35. RY*( 14) C 1 0.00000 20.20515 36. RY*( 15) C 1 0.00000 0.44078 37. RY*( 16) C 1 0.00000 1.41982 38. RY*( 17) C 1 0.00000 1.25851 39. RY*( 18) C 1 0.00000 2.95845 40. RY*( 19) C 1 0.00000 1.17203 41. RY*( 20) C 1 0.00001 3.11458 42. RY*( 21) C 1 0.00001 2.82467 43. RY*( 22) C 1 0.00000 3.34470 44. RY*( 1) C 2 0.00668 1.26350 45. RY*( 2) C 2 0.00218 1.38455 46. RY*( 3) C 2 0.00099 0.41433 47. RY*( 4) C 2 0.00083 1.61066 48. RY*( 5) C 2 0.00066 1.45745 49. RY*( 6) C 2 0.00036 3.05993 50. RY*( 7) C 2 0.00017 2.26563 51. RY*( 8) C 2 0.00011 1.56933 52. RY*( 9) C 2 0.00005 2.71061 53. RY*( 10) C 2 0.00005 1.94312 54. RY*( 11) C 2 0.00001 2.65492 55. RY*( 12) C 2 0.00001 2.20766 56. RY*( 13) C 2 0.00000 20.28329 57. RY*( 14) C 2 0.00001 2.89196 58. RY*( 15) C 2 0.00000 1.18553 59. RY*( 16) C 2 0.00000 3.06778 60. RY*( 17) C 2 0.00000 2.26082 61. RY*( 18) C 2 0.00000 1.38384 62. RY*( 19) C 2 0.00000 1.49461 63. RY*( 20) C 2 0.00000 0.44078 64. RY*( 21) C 2 0.00000 2.78650 65. RY*( 22) C 2 0.00000 3.47276 66. RY*( 1) C 3 0.00668 1.26350 67. RY*( 2) C 3 0.00218 1.38455 68. RY*( 3) C 3 0.00099 0.41433 69. RY*( 4) C 3 0.00083 1.61066 70. RY*( 5) C 3 0.00066 1.45745 71. RY*( 6) C 3 0.00036 3.05993 72. RY*( 7) C 3 0.00017 2.26563 73. RY*( 8) C 3 0.00011 1.56933 74. RY*( 9) C 3 0.00005 2.71061 75. RY*( 10) C 3 0.00005 1.94312 76. RY*( 11) C 3 0.00001 2.65492 77. RY*( 12) C 3 0.00001 2.20766 78. RY*( 13) C 3 0.00000 20.28329 79. RY*( 14) C 3 0.00001 2.89196 80. RY*( 15) C 3 0.00000 1.18553 81. RY*( 16) C 3 0.00000 3.06778 82. RY*( 17) C 3 0.00000 2.26082 83. RY*( 18) C 3 0.00000 1.38384 84. RY*( 19) C 3 0.00000 1.49461 85. RY*( 20) C 3 0.00000 0.44078 86. RY*( 21) C 3 0.00000 2.78650 87. RY*( 22) C 3 0.00000 3.47276 88. RY*( 1) C 4 0.00668 1.26350 89. RY*( 2) C 4 0.00218 1.38455 90. RY*( 3) C 4 0.00099 0.41433 91. RY*( 4) C 4 0.00083 1.61066 92. RY*( 5) C 4 0.00066 1.45745 93. RY*( 6) C 4 0.00036 3.05993 94. RY*( 7) C 4 0.00017 2.26563 95. RY*( 8) C 4 0.00011 1.56933 96. RY*( 9) C 4 0.00005 2.73377 97. RY*( 10) C 4 0.00005 1.91996 98. RY*( 11) C 4 0.00001 2.81528 99. RY*( 12) C 4 0.00000 2.78688 100. RY*( 13) C 4 0.00001 1.78963 101. RY*( 14) C 4 0.00000 20.20515 102. RY*( 15) C 4 0.00000 0.44078 103. RY*( 16) C 4 0.00000 1.41982 104. RY*( 17) C 4 0.00000 1.25851 105. RY*( 18) C 4 0.00000 2.95845 106. RY*( 19) C 4 0.00000 1.17203 107. RY*( 20) C 4 0.00001 3.11458 108. RY*( 21) C 4 0.00001 2.82467 109. RY*( 22) C 4 0.00000 3.34469 110. RY*( 1) C 5 0.00668 1.26350 111. RY*( 2) C 5 0.00218 1.38455 112. RY*( 3) C 5 0.00099 0.41433 113. RY*( 4) C 5 0.00083 1.61066 114. RY*( 5) C 5 0.00066 1.45745 115. RY*( 6) C 5 0.00036 3.05993 116. RY*( 7) C 5 0.00017 2.26563 117. RY*( 8) C 5 0.00011 1.56933 118. RY*( 9) C 5 0.00005 2.71061 119. RY*( 10) C 5 0.00005 1.94312 120. RY*( 11) C 5 0.00001 2.65464 121. RY*( 12) C 5 0.00001 2.20764 122. RY*( 13) C 5 0.00000 20.28314 123. RY*( 14) C 5 0.00001 2.89197 124. RY*( 15) C 5 0.00000 3.01988 125. RY*( 16) C 5 0.00000 1.22267 126. RY*( 17) C 5 0.00000 2.26116 127. RY*( 18) C 5 0.00000 1.39156 128. RY*( 19) C 5 0.00000 1.49457 129. RY*( 20) C 5 0.00000 0.44078 130. RY*( 21) C 5 0.00000 2.78955 131. RY*( 22) C 5 0.00000 3.47290 132. RY*( 1) C 6 0.00668 1.26350 133. RY*( 2) C 6 0.00218 1.38455 134. RY*( 3) C 6 0.00099 0.41433 135. RY*( 4) C 6 0.00083 1.61066 136. RY*( 5) C 6 0.00066 1.45745 137. RY*( 6) C 6 0.00036 3.05993 138. RY*( 7) C 6 0.00017 2.26563 139. RY*( 8) C 6 0.00011 1.56933 140. RY*( 9) C 6 0.00005 2.71061 141. RY*( 10) C 6 0.00005 1.94312 142. RY*( 11) C 6 0.00001 2.65464 143. RY*( 12) C 6 0.00001 2.20764 144. RY*( 13) C 6 0.00000 20.28314 145. RY*( 14) C 6 0.00001 2.89197 146. RY*( 15) C 6 0.00000 3.01988 147. RY*( 16) C 6 0.00000 1.22267 148. RY*( 17) C 6 0.00000 2.26116 149. RY*( 18) C 6 0.00000 1.39156 150. RY*( 19) C 6 0.00000 1.49457 151. RY*( 20) C 6 0.00000 0.44078 152. RY*( 21) C 6 0.00000 2.78955 153. RY*( 22) C 6 0.00000 3.47290 154. RY*( 1) H 7 0.00052 1.11038 155. RY*( 2) H 7 0.00020 1.91618 156. RY*( 3) H 7 0.00015 2.15645 157. RY*( 4) H 7 0.00006 2.54428 158. RY*( 5) H 7 0.00004 2.65828 159. RY*( 1) H 8 0.00052 1.11038 160. RY*( 2) H 8 0.00020 1.91618 161. RY*( 3) H 8 0.00015 2.15645 162. RY*( 4) H 8 0.00006 2.54428 163. RY*( 5) H 8 0.00004 2.65828 164. RY*( 1) H 9 0.00052 1.11038 165. RY*( 2) H 9 0.00020 1.91618 166. RY*( 3) H 9 0.00015 2.15645 167. RY*( 4) H 9 0.00006 2.54428 168. RY*( 5) H 9 0.00004 2.65828 169. RY*( 1) H 10 0.00052 1.11038 170. RY*( 2) H 10 0.00020 1.91618 171. RY*( 3) H 10 0.00015 2.15645 172. RY*( 4) H 10 0.00006 2.54428 173. RY*( 5) H 10 0.00004 2.65828 174. RY*( 1) H 11 0.00052 1.11038 175. RY*( 2) H 11 0.00020 1.91618 176. RY*( 3) H 11 0.00015 2.15645 177. RY*( 4) H 11 0.00006 2.54428 178. RY*( 5) H 11 0.00004 2.65828 179. RY*( 1) H 12 0.00052 1.11038 180. RY*( 2) H 12 0.00020 1.91618 181. RY*( 3) H 12 0.00015 2.15645 182. RY*( 4) H 12 0.00006 2.54428 183. RY*( 5) H 12 0.00004 2.65828 184. BD*( 1) C 1 - C 2 0.01641 0.57321 185. BD*( 1) C 1 - C 6 0.01641 0.57321 186. BD*( 2) C 1 - C 6 0.33267 0.03031 194(v),189(v),24(g),134(g) 36(g),151(g) 187. BD*( 1) C 1 - H 12 0.01416 0.43532 188. BD*( 1) C 2 - C 3 0.01641 0.57321 189. BD*( 2) C 2 - C 3 0.33267 0.03031 194(v),186(v),46(g),68(g) 63(g),85(g) 190. BD*( 1) C 2 - H 11 0.01416 0.43532 191. BD*( 1) C 3 - C 4 0.01641 0.57321 192. BD*( 1) C 3 - H 10 0.01416 0.43532 193. BD*( 1) C 4 - C 5 0.01641 0.57321 194. BD*( 2) C 4 - C 5 0.33267 0.03031 186(v),189(v),90(g),112(g) 102(g),129(g) 195. BD*( 1) C 4 - H 9 0.01416 0.43532 196. BD*( 1) C 5 - C 6 0.01641 0.57321 197. BD*( 1) C 5 - H 8 0.01416 0.43532 198. BD*( 1) C 6 - H 7 0.01416 0.43532 ------------------------------- Total Lewis 40.73999 ( 97.0000%) Valence non-Lewis 1.18142 ( 2.8129%) Rydberg non-Lewis 0.07858 ( 0.1871%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C6H6\ESSELMAN\14-May-2025 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H6\\0,1\C\ C,1,1.391868826\C,2,1.39187,1,119.9999804\C,3,1.391868826,2,119.999980 4,1,0.,0\C,4,1.391868826,3,120.0000392,2,0.,0\C,1,1.391868826,2,120.00 00392,3,0.,0\H,6,1.083714992,1,120.0000499,2,180.,0\H,5,1.083714992,6, 119.9999697,1,180.,0\H,4,1.083716,5,119.9999804,6,180.,0\H,3,1.0837149 92,4,120.0000499,5,180.,0\H,2,1.083714992,1,120.0000499,6,180.,0\H,1,1 .083716,2,119.9999804,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1G\H F=-232.3174222\RMSD=2.929e-09\Dipole=0.,0.,0.\Quadrupole=1.9867397,-3. 9734794,1.9867397,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ The archive entry for this job was punched. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed May 14 08:10:08 2025.