Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124692/Gau-3715.inp" -scrdir="/scratch/webmo-13362/124692/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------- Benzene ------- 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 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 3 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.3891 B2 1.3891 B3 1.3891 B4 1.3891 B5 1.3891 B6 1.08258 B7 1.08258 B8 1.08258 B9 1.08258 B10 1.08258 B11 1.08258 A1 120. A2 120. A3 119.99999 A4 119.99999 A5 119.99998 A6 119.99998 A7 120. A8 119.99998 A9 120.00001 A10 120. 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 1.389098 3 6 0 1.202994 0.000000 2.083647 4 6 0 2.405988 0.000000 1.389098 5 6 0 2.405988 0.000000 0.000000 6 6 0 1.202994 0.000000 -0.694549 7 1 0 1.202994 0.000000 -1.777130 8 1 0 3.343532 0.000000 -0.541290 9 1 0 3.343531 0.000000 1.930389 10 1 0 1.202994 0.000000 3.166228 11 1 0 -0.937543 0.000000 1.930388 12 1 0 -0.937543 0.000000 -0.541291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389098 0.000000 3 C 2.405988 1.389098 0.000000 4 C 2.778196 2.405988 1.389098 0.000000 5 C 2.405988 2.778196 2.405988 1.389098 0.000000 6 C 1.389098 2.405988 2.778196 2.405988 1.389098 7 H 2.146016 3.387063 3.860777 3.387063 2.146017 8 H 3.387063 3.860777 3.387063 2.146016 1.082582 9 H 3.860777 3.387063 2.146016 1.082581 2.146016 10 H 3.387063 2.146017 1.082582 2.146016 3.387063 11 H 2.146016 1.082582 2.146017 3.387063 3.860777 12 H 1.082581 2.146016 3.387063 3.860777 3.387063 6 7 8 9 10 6 C 0.000000 7 H 1.082582 0.000000 8 H 2.146017 2.471680 0.000000 9 H 3.387063 4.281074 2.471679 0.000000 10 H 3.860777 4.943359 4.281074 2.471679 0.000000 11 H 3.387063 4.281074 4.943359 4.281074 2.471680 12 H 2.146016 2.471679 4.281074 4.943358 4.281074 11 12 11 H 0.000000 12 H 2.471679 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 1.389098 0.000000 2 6 0 -1.202994 0.694549 0.000000 3 6 0 -1.202994 -0.694549 0.000000 4 6 0 0.000000 -1.389098 0.000000 5 6 0 1.202994 -0.694549 0.000000 6 6 0 1.202994 0.694549 0.000000 7 1 0 2.140537 1.235840 0.000000 8 1 0 2.140537 -1.235840 0.000000 9 1 0 0.000000 -2.471679 0.000000 10 1 0 -2.140537 -1.235840 0.000000 11 1 0 -2.140537 1.235840 0.000000 12 1 0 0.000000 2.471679 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7470989 5.7470989 2.8735494 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 204.2459483620 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= 3.26D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) (A1G) (A2U) (E1G) (E1G) (B1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (A1G) (B1U) (B2G) (E1G) (E1G) (E1U) (E1U) (A1G) (A2G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B1U) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (E1G) (E1G) (B1U) (E2G) (E2G) (B2G) (E1U) (E1U) (E1U) (E1U) (B1U) (E1U) (E1U) (E2G) (E2G) (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) (A2U) (A1G) (B2G) (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) (A2G) (B1U) (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. Keep R1 ints in memory in symmetry-blocked form, NReq=219645432. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -232.206188815 A.U. after 9 cycles NFock= 9 Conv=0.65D-09 -V/T= 2.0040 ********************************************************************** 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 (A1G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (A2U) (B1U) (A1G) (E1G) (E1G) (B2U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B2G) (E1U) (E1U) (B1U) (A2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (B2U) (A2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) (A1G) (A2G) (E2U) (E2U) (E1U) (E1U) (B1G) (E2G) (E2G) (A1G) (B2G) (B1U) (E1G) (E1G) (E1U) (E1U) (E1U) (E1U) (E2G) (E2G) (A2G) (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) (E2G) (E2G) (A2G) (A1U) (A2U) (E1G) (E1G) (B1U) (B2U) (E2U) (E2U) (A1G) (B2G) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (A2U) (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) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (A1U) (E1U) (E1U) (E2G) (E2G) (A1G) (A2G) (B1U) (E2G) (E2G) (B1U) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.54290 -10.54253 -10.54253 -10.54170 -10.54170 Alpha occ. eigenvalues -- -10.54130 -0.96303 -0.84526 -0.84526 -0.68795 Alpha occ. eigenvalues -- -0.68795 -0.60346 -0.53425 -0.51652 -0.49046 Alpha occ. eigenvalues -- -0.49046 -0.44086 -0.40469 -0.40469 -0.30892 Alpha occ. eigenvalues -- -0.30892 Alpha virt. eigenvalues -- 0.01710 0.01870 0.01870 0.02902 0.02902 Alpha virt. eigenvalues -- 0.04887 0.04887 0.07243 0.08058 0.09387 Alpha virt. eigenvalues -- 0.09765 0.09765 0.10414 0.14228 0.14228 Alpha virt. eigenvalues -- 0.14484 0.14484 0.14905 0.16468 0.16468 Alpha virt. eigenvalues -- 0.19081 0.19499 0.19499 0.21723 0.21723 Alpha virt. eigenvalues -- 0.23100 0.23228 0.23228 0.24823 0.25438 Alpha virt. eigenvalues -- 0.26070 0.26070 0.28537 0.35625 0.35625 Alpha virt. eigenvalues -- 0.36022 0.36022 0.43465 0.47486 0.49265 Alpha virt. eigenvalues -- 0.53493 0.55503 0.55503 0.56233 0.56298 Alpha virt. eigenvalues -- 0.56298 0.56726 0.56726 0.56923 0.59866 Alpha virt. eigenvalues -- 0.64522 0.64522 0.68761 0.68761 0.68978 Alpha virt. eigenvalues -- 0.69053 0.69053 0.69606 0.70862 0.76388 Alpha virt. eigenvalues -- 0.81007 0.81007 0.82977 0.82977 0.84711 Alpha virt. eigenvalues -- 0.84711 0.85560 0.85560 0.86102 0.88699 Alpha virt. eigenvalues -- 0.89169 0.89169 0.89817 1.03907 1.03907 Alpha virt. eigenvalues -- 1.14163 1.16365 1.16365 1.22807 1.24737 Alpha virt. eigenvalues -- 1.26801 1.26801 1.33111 1.35642 1.35642 Alpha virt. eigenvalues -- 1.36695 1.36695 1.38843 1.38843 1.51079 Alpha virt. eigenvalues -- 1.53571 1.53571 1.57843 1.57843 1.60665 Alpha virt. eigenvalues -- 1.60665 1.60882 1.61518 1.66463 1.82104 Alpha virt. eigenvalues -- 1.82104 1.90330 1.96854 2.02627 2.02627 Alpha virt. eigenvalues -- 2.19919 2.24390 2.35327 2.35327 2.39114 Alpha virt. eigenvalues -- 2.39114 2.60257 2.67963 2.67963 2.68725 Alpha virt. eigenvalues -- 2.69947 2.77054 2.77054 2.77421 2.77421 Alpha virt. eigenvalues -- 2.80169 2.90679 2.90679 2.90926 2.90926 Alpha virt. eigenvalues -- 3.02149 3.03670 3.03670 3.06070 3.11970 Alpha virt. eigenvalues -- 3.13389 3.18358 3.20385 3.24219 3.24219 Alpha virt. eigenvalues -- 3.26961 3.30187 3.30187 3.31471 3.31471 Alpha virt. eigenvalues -- 3.39280 3.39280 3.44438 3.46191 3.46191 Alpha virt. eigenvalues -- 3.58432 3.58432 3.60453 3.60453 3.60675 Alpha virt. eigenvalues -- 3.60675 3.65844 3.74585 3.75716 3.75716 Alpha virt. eigenvalues -- 3.80819 3.80819 3.85738 3.90126 3.91088 Alpha virt. eigenvalues -- 3.94074 3.94074 3.95921 4.00098 4.00098 Alpha virt. eigenvalues -- 4.52329 4.52329 4.63025 4.83031 4.83031 Alpha virt. eigenvalues -- 5.29293 23.69854 24.07706 24.07706 24.14548 Alpha virt. eigenvalues -- 24.14548 24.21069 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.54290 -10.54253 -10.54253 -10.54170 -10.54170 1 1 C 1S 0.23022 0.00000 0.32564 0.00000 0.32570 2 2S 0.18937 0.00000 0.26760 0.00000 0.26777 3 2PX 0.00000 -0.00070 0.00000 -0.00052 0.00000 4 2PY -0.00029 0.00000 0.00006 0.00000 0.00031 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00563 0.00000 0.01031 0.00000 0.00800 7 3PX 0.00000 0.00250 0.00000 0.00112 0.00000 8 3PY 0.00129 0.00000 -0.00126 0.00000 -0.00117 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00174 0.00000 0.00158 0.00000 -0.00342 11 4PX 0.00000 0.00446 0.00000 0.00104 0.00000 12 4PY 0.00050 0.00000 -0.00019 0.00000 0.00239 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00023 0.00000 -0.00792 0.00000 0.01803 15 5PX 0.00000 -0.00540 0.00000 0.00108 0.00000 16 5PY -0.00065 0.00000 -0.00131 0.00000 -0.00387 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00015 0.00000 -0.00043 0.00000 -0.00041 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 -0.00007 0.00000 0.00011 0.00000 0.00001 22 6D-2 0.00000 -0.00008 0.00000 -0.00004 0.00000 23 7D 0 0.00012 0.00000 0.00060 0.00000 -0.00004 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00097 0.00000 -0.00106 0.00000 0.00104 27 7D-2 0.00000 -0.00421 0.00000 -0.00116 0.00000 28 2 C 1S 0.23022 0.28201 0.16282 0.28206 -0.16285 29 2S 0.18937 0.23175 0.13380 0.23189 -0.13388 30 2PX 0.00025 -0.00022 0.00028 -0.00010 0.00036 31 2PY -0.00014 -0.00028 0.00054 0.00036 0.00031 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00563 0.00893 0.00516 0.00693 -0.00400 34 3PX -0.00112 0.00157 -0.00054 0.00059 -0.00099 35 3PY 0.00064 0.00054 -0.00219 -0.00099 -0.00055 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00174 0.00137 0.00079 -0.00296 0.00171 38 4PX -0.00043 0.00126 -0.00185 -0.00205 0.00059 39 4PY 0.00025 0.00185 -0.00340 0.00059 -0.00137 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00023 -0.00686 -0.00396 0.01561 -0.00901 42 5PX 0.00057 -0.00037 0.00290 0.00263 -0.00214 43 5PY -0.00033 -0.00290 0.00372 -0.00214 0.00016 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00015 -0.00037 -0.00022 -0.00036 0.00021 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 0.00004 -0.00001 -0.00009 -0.00002 -0.00003 49 6D-2 -0.00006 0.00011 0.00001 0.00000 -0.00002 50 7D 0 0.00012 0.00052 0.00030 -0.00003 0.00002 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 0.00048 0.00228 -0.00290 -0.00095 -0.00061 54 7D-2 -0.00084 0.00026 -0.00228 0.00049 -0.00095 55 3 C 1S 0.23022 0.28201 -0.16282 -0.28206 -0.16285 56 2S 0.18937 0.23175 -0.13380 -0.23189 -0.13388 57 2PX 0.00025 -0.00022 -0.00028 0.00010 0.00036 58 2PY 0.00014 0.00028 0.00054 0.00036 -0.00031 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00563 0.00893 -0.00516 -0.00693 -0.00400 61 3PX -0.00112 0.00157 0.00054 -0.00059 -0.00099 62 3PY -0.00064 -0.00054 -0.00219 -0.00099 0.00055 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00174 0.00137 -0.00079 0.00296 0.00171 65 4PX -0.00043 0.00126 0.00185 0.00205 0.00059 66 4PY -0.00025 -0.00185 -0.00340 0.00059 0.00137 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00023 -0.00686 0.00396 -0.01561 -0.00901 69 5PX 0.00057 -0.00037 -0.00290 -0.00263 -0.00214 70 5PY 0.00033 0.00290 0.00372 -0.00214 -0.00016 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00015 -0.00037 0.00022 0.00036 0.00021 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00004 -0.00001 0.00009 0.00002 -0.00003 76 6D-2 0.00006 -0.00011 0.00001 0.00000 0.00002 77 7D 0 0.00012 0.00052 -0.00030 0.00003 0.00002 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 0.00048 0.00228 0.00290 0.00095 -0.00061 81 7D-2 0.00084 -0.00026 -0.00228 0.00049 0.00095 82 4 C 1S 0.23022 0.00000 -0.32564 0.00000 0.32570 83 2S 0.18937 0.00000 -0.26760 0.00000 0.26777 84 2PX 0.00000 -0.00070 0.00000 0.00052 0.00000 85 2PY 0.00029 0.00000 0.00006 0.00000 -0.00031 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00563 0.00000 -0.01031 0.00000 0.00800 88 3PX 0.00000 0.00250 0.00000 -0.00112 0.00000 89 3PY -0.00129 0.00000 -0.00126 0.00000 0.00117 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.00174 0.00000 -0.00158 0.00000 -0.00342 92 4PX 0.00000 0.00446 0.00000 -0.00104 0.00000 93 4PY -0.00050 0.00000 -0.00019 0.00000 -0.00239 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.00023 0.00000 0.00792 0.00000 0.01803 96 5PX 0.00000 -0.00540 0.00000 -0.00108 0.00000 97 5PY 0.00065 0.00000 -0.00131 0.00000 0.00387 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 -0.00015 0.00000 0.00043 0.00000 -0.00041 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 -0.00007 0.00000 -0.00011 0.00000 0.00001 103 6D-2 0.00000 0.00008 0.00000 -0.00004 0.00000 104 7D 0 0.00012 0.00000 -0.00060 0.00000 -0.00004 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 -0.00097 0.00000 0.00106 0.00000 0.00104 108 7D-2 0.00000 0.00421 0.00000 -0.00116 0.00000 109 5 C 1S 0.23022 -0.28201 -0.16282 0.28206 -0.16285 110 2S 0.18937 -0.23175 -0.13380 0.23189 -0.13388 111 2PX -0.00025 -0.00022 0.00028 0.00010 -0.00036 112 2PY 0.00014 -0.00028 0.00054 -0.00036 -0.00031 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00563 -0.00893 -0.00516 0.00693 -0.00400 115 3PX 0.00112 0.00157 -0.00054 -0.00059 0.00099 116 3PY -0.00064 0.00054 -0.00219 0.00099 0.00055 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.00174 -0.00137 -0.00079 -0.00296 0.00171 119 4PX 0.00043 0.00126 -0.00185 0.00205 -0.00059 120 4PY -0.00025 0.00185 -0.00340 -0.00059 0.00137 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.00023 0.00686 0.00396 0.01561 -0.00901 123 5PX -0.00057 -0.00037 0.00290 -0.00263 0.00214 124 5PY 0.00033 -0.00290 0.00372 0.00214 -0.00016 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 -0.00015 0.00037 0.00022 -0.00036 0.00021 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 0.00004 0.00001 0.00009 -0.00002 -0.00003 130 6D-2 -0.00006 -0.00011 -0.00001 0.00000 -0.00002 131 7D 0 0.00012 -0.00052 -0.00030 -0.00003 0.00002 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 0.00048 -0.00228 0.00290 -0.00095 -0.00061 135 7D-2 -0.00084 -0.00026 0.00228 0.00049 -0.00095 136 6 C 1S 0.23022 -0.28201 0.16282 -0.28206 -0.16285 137 2S 0.18937 -0.23175 0.13380 -0.23189 -0.13388 138 2PX -0.00025 -0.00022 -0.00028 -0.00010 -0.00036 139 2PY -0.00014 0.00028 0.00054 -0.00036 0.00031 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00563 -0.00893 0.00516 -0.00693 -0.00400 142 3PX 0.00112 0.00157 0.00054 0.00059 0.00099 143 3PY 0.00064 -0.00054 -0.00219 0.00099 -0.00055 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4S -0.00174 -0.00137 0.00079 0.00296 0.00171 146 4PX 0.00043 0.00126 0.00185 -0.00205 -0.00059 147 4PY 0.00025 -0.00185 -0.00340 -0.00059 -0.00137 148 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 5S -0.00023 0.00686 -0.00396 -0.01561 -0.00901 150 5PX -0.00057 -0.00037 -0.00290 0.00263 0.00214 151 5PY -0.00033 0.00290 0.00372 0.00214 0.00016 152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 6D 0 -0.00015 0.00037 -0.00022 0.00036 0.00021 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 0.00004 0.00001 -0.00009 0.00002 -0.00003 157 6D-2 0.00006 0.00011 -0.00001 0.00000 0.00002 158 7D 0 0.00012 -0.00052 0.00030 0.00003 0.00002 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 0.00048 -0.00228 -0.00290 0.00095 -0.00061 162 7D-2 0.00084 0.00026 0.00228 0.00049 0.00095 163 7 H 1S 0.00002 -0.00015 0.00009 -0.00035 -0.00020 164 2S -0.00220 0.00122 -0.00070 0.00049 0.00028 165 3S 0.00147 -0.00107 0.00062 0.00035 0.00020 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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 -0.00025 0.00000 194 2S 0.00000 -0.00003 -0.00055 -0.00113 -0.00003 195 3S 0.00000 -0.00025 -0.00113 -0.00125 -0.00006 196 4PX 0.00000 0.00000 -0.00001 -0.00004 0.00000 197 4PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 198 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 195 191 4PY 0.00047 192 4PZ 0.00000 0.00036 193 12 H 1S 0.00000 0.00000 0.08292 194 2S 0.00000 0.00000 0.08364 0.16998 195 3S -0.00001 0.00000 0.01244 0.03894 0.01937 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 0.00009 197 4PY 0.00000 0.00159 198 4PZ 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 C 1S 1.10522 2 2S 0.88552 3 2PX 0.23953 4 2PY 0.23065 5 2PZ 0.16460 6 3S 0.76219 7 3PX 0.53779 8 3PY 0.51797 9 3PZ 0.42403 10 4S 0.42483 11 4PX 0.14488 12 4PY 0.23490 13 4PZ 0.35319 14 5S -0.02059 15 5PX -0.01491 16 5PY 0.03369 17 5PZ 0.01891 18 6D 0 0.00158 19 6D+1 0.00186 20 6D-1 0.00073 21 6D+2 0.00526 22 6D-2 0.00543 23 7D 0 0.00410 24 7D+1 0.02661 25 7D-1 0.00478 26 7D+2 0.02071 27 7D-2 0.00954 28 2 C 1S 1.10522 29 2S 0.88552 30 2PX 0.23287 31 2PY 0.23731 32 2PZ 0.16460 33 3S 0.76219 34 3PX 0.52292 35 3PY 0.53283 36 3PZ 0.42403 37 4S 0.42483 38 4PX 0.21240 39 4PY 0.16738 40 4PZ 0.35319 41 5S -0.02059 42 5PX 0.02154 43 5PY -0.00276 44 5PZ 0.01891 45 6D 0 0.00158 46 6D+1 0.00101 47 6D-1 0.00158 48 6D+2 0.00539 49 6D-2 0.00531 50 7D 0 0.00410 51 7D+1 0.01024 52 7D-1 0.02115 53 7D+2 0.01233 54 7D-2 0.01792 55 3 C 1S 1.10522 56 2S 0.88552 57 2PX 0.23287 58 2PY 0.23731 59 2PZ 0.16460 60 3S 0.76219 61 3PX 0.52292 62 3PY 0.53283 63 3PZ 0.42403 64 4S 0.42483 65 4PX 0.21240 66 4PY 0.16738 67 4PZ 0.35319 68 5S -0.02059 69 5PX 0.02154 70 5PY -0.00276 71 5PZ 0.01891 72 6D 0 0.00158 73 6D+1 0.00101 74 6D-1 0.00158 75 6D+2 0.00539 76 6D-2 0.00531 77 7D 0 0.00410 78 7D+1 0.01024 79 7D-1 0.02115 80 7D+2 0.01233 81 7D-2 0.01792 82 4 C 1S 1.10522 83 2S 0.88552 84 2PX 0.23953 85 2PY 0.23065 86 2PZ 0.16460 87 3S 0.76219 88 3PX 0.53779 89 3PY 0.51797 90 3PZ 0.42403 91 4S 0.42483 92 4PX 0.14488 93 4PY 0.23490 94 4PZ 0.35319 95 5S -0.02059 96 5PX -0.01491 97 5PY 0.03369 98 5PZ 0.01891 99 6D 0 0.00158 100 6D+1 0.00186 101 6D-1 0.00073 102 6D+2 0.00526 103 6D-2 0.00543 104 7D 0 0.00410 105 7D+1 0.02661 106 7D-1 0.00478 107 7D+2 0.02071 108 7D-2 0.00954 109 5 C 1S 1.10522 110 2S 0.88552 111 2PX 0.23287 112 2PY 0.23731 113 2PZ 0.16460 114 3S 0.76219 115 3PX 0.52292 116 3PY 0.53283 117 3PZ 0.42403 118 4S 0.42483 119 4PX 0.21240 120 4PY 0.16738 121 4PZ 0.35319 122 5S -0.02059 123 5PX 0.02154 124 5PY -0.00276 125 5PZ 0.01891 126 6D 0 0.00158 127 6D+1 0.00101 128 6D-1 0.00158 129 6D+2 0.00539 130 6D-2 0.00531 131 7D 0 0.00410 132 7D+1 0.01024 133 7D-1 0.02115 134 7D+2 0.01233 135 7D-2 0.01792 136 6 C 1S 1.10522 137 2S 0.88552 138 2PX 0.23287 139 2PY 0.23731 140 2PZ 0.16460 141 3S 0.76219 142 3PX 0.52292 143 3PY 0.53283 144 3PZ 0.42403 145 4S 0.42483 146 4PX 0.21240 147 4PY 0.16738 148 4PZ 0.35319 149 5S -0.02059 150 5PX 0.02154 151 5PY -0.00276 152 5PZ 0.01891 153 6D 0 0.00158 154 6D+1 0.00101 155 6D-1 0.00158 156 6D+2 0.00539 157 6D-2 0.00531 158 7D 0 0.00410 159 7D+1 0.01024 160 7D-1 0.02115 161 7D+2 0.01233 162 7D-2 0.01792 163 7 H 1S 0.27997 164 2S 0.50309 165 3S 0.06993 166 4PX 0.01279 167 4PY 0.00591 168 4PZ 0.00527 169 8 H 1S 0.27997 170 2S 0.50309 171 3S 0.06993 172 4PX 0.01279 173 4PY 0.00591 174 4PZ 0.00527 175 9 H 1S 0.27997 176 2S 0.50309 177 3S 0.06993 178 4PX 0.00246 179 4PY 0.01624 180 4PZ 0.00527 181 10 H 1S 0.27997 182 2S 0.50309 183 3S 0.06993 184 4PX 0.01279 185 4PY 0.00591 186 4PZ 0.00527 187 11 H 1S 0.27997 188 2S 0.50309 189 3S 0.06993 190 4PX 0.01279 191 4PY 0.00591 192 4PZ 0.00527 193 12 H 1S 0.27997 194 2S 0.50309 195 3S 0.06993 196 4PX 0.00246 197 4PY 0.01624 198 4PZ 0.00527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.774935 0.584766 -0.048816 -0.066518 -0.048816 0.584766 2 C 0.584766 4.774935 0.584766 -0.048816 -0.066518 -0.048816 3 C -0.048816 0.584766 4.774935 0.584766 -0.048816 -0.066518 4 C -0.066518 -0.048816 0.584766 4.774935 0.584766 -0.048816 5 C -0.048816 -0.066518 -0.048816 0.584766 4.774935 0.584766 6 C 0.584766 -0.048816 -0.066518 -0.048816 0.584766 4.774935 7 H -0.030275 0.012638 -0.004519 0.012638 -0.030275 0.382519 8 H 0.012638 -0.004519 0.012638 -0.030275 0.382519 -0.030275 9 H -0.004519 0.012638 -0.030275 0.382519 -0.030275 0.012638 10 H 0.012638 -0.030275 0.382519 -0.030275 0.012638 -0.004519 11 H -0.030275 0.382519 -0.030275 0.012638 -0.004519 0.012638 12 H 0.382519 -0.030275 0.012638 -0.004519 0.012638 -0.030275 7 8 9 10 11 12 1 C -0.030275 0.012638 -0.004519 0.012638 -0.030275 0.382519 2 C 0.012638 -0.004519 0.012638 -0.030275 0.382519 -0.030275 3 C -0.004519 0.012638 -0.030275 0.382519 -0.030275 0.012638 4 C 0.012638 -0.030275 0.382519 -0.030275 0.012638 -0.004519 5 C -0.030275 0.382519 -0.030275 0.012638 -0.004519 0.012638 6 C 0.382519 -0.030275 0.012638 -0.004519 0.012638 -0.030275 7 H 0.544344 -0.004811 -0.000285 0.000080 -0.000285 -0.004811 8 H -0.004811 0.544344 -0.004811 -0.000285 0.000080 -0.000285 9 H -0.000285 -0.004811 0.544344 -0.004811 -0.000285 0.000080 10 H 0.000080 -0.000285 -0.004811 0.544344 -0.004811 -0.000285 11 H -0.000285 0.000080 -0.000285 -0.004811 0.544344 -0.004811 12 H -0.004811 -0.000285 0.000080 -0.000285 -0.004811 0.544344 Mulliken charges: 1 1 C -0.123042 2 C -0.123042 3 C -0.123042 4 C -0.123042 5 C -0.123042 6 C -0.123042 7 H 0.123042 8 H 0.123042 9 H 0.123042 10 H 0.123042 11 H 0.123042 12 H 0.123042 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): = 456.1354 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= -31.7287 YY= -31.7287 ZZ= -40.3416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8710 YY= 2.8710 ZZ= -5.7420 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= -270.5004 YYYY= -270.5004 ZZZZ= -49.2528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.1668 XXZZ= -64.3498 YYZZ= -64.3498 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.042459483620D+02 E-N=-9.468312117601D+02 KE= 2.312850448853D+02 Symmetry AG KE= 7.455292968615D+01 Symmetry B1G KE= 3.775226754316D+01 Symmetry B2G KE= 2.186704919817D+00 Symmetry B3G KE= 2.186704919817D+00 Symmetry AU KE=-1.131188426430D-16 Symmetry B1U KE= 1.844011020551D+00 Symmetry B2U KE= 7.220506236803D+01 Symmetry B3U KE= 4.055736442772D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.542895 16.000005 2 (E1U)--O -10.542534 16.000251 3 (E1U)--O -10.542534 16.000251 4 (E2G)--O -10.541697 16.009963 5 (E2G)--O -10.541697 16.009963 6 (B1U)--O -10.541300 16.012913 7 (A1G)--O -0.963030 1.454790 8 (E1U)--O -0.845262 1.573543 9 (E1U)--O -0.845262 1.573543 10 (E2G)--O -0.687950 1.450424 11 (E2G)--O -0.687950 1.450424 12 (A1G)--O -0.603458 0.945535 13 (B1U)--O -0.534246 1.289270 14 (B2U)--O -0.516516 1.478334 15 (E1U)--O -0.490456 1.226555 16 (E1U)--O -0.490456 1.226555 17 (A2U)--O -0.440858 0.922006 18 (E2G)--O -0.404690 1.415747 19 (E2G)--O -0.404690 1.415747 20 (E1G)--O -0.308918 1.093352 21 (E1G)--O -0.308918 1.093352 22 (A1G)--V 0.017101 0.212281 23 (E2U)--V 0.018697 1.107859 24 (E2U)--V 0.018697 1.107859 25 (E1U)--V 0.029016 0.179074 26 (E1U)--V 0.029016 0.179074 27 (E2G)--V 0.048866 0.192172 28 (E2G)--V 0.048866 0.192172 29 (A2U)--V 0.072426 0.212896 30 (B1U)--V 0.080582 0.202425 31 (A1G)--V 0.093869 0.281081 32 (E1G)--V 0.097650 0.236723 33 (E1G)--V 0.097650 0.236723 34 (B2U)--V 0.104135 0.221444 35 (E2G)--V 0.142281 0.249282 36 (E2G)--V 0.142281 0.249282 37 (E2U)--V 0.144839 0.462835 38 (E2U)--V 0.144839 0.462835 39 (B2G)--V 0.149050 0.454548 40 (E1U)--V 0.164677 0.297561 41 (E1U)--V 0.164677 0.297561 42 (A1G)--V 0.190812 0.778381 43 (E1U)--V 0.194988 0.293416 44 (E1U)--V 0.194988 0.293416 45 (E2G)--V 0.217232 0.393437 46 (E2G)--V 0.217232 0.393437 47 (B2G)--V 0.231003 1.400398 48 (E1U)--V 0.232275 0.803857 49 (E1U)--V 0.232275 0.803857 50 (B1U)--V 0.248229 0.622242 51 (A2G)--V 0.254383 0.308844 52 (E2G)--V 0.260696 0.911897 53 (E2G)--V 0.260696 0.911897 54 (B1U)--V 0.285374 0.708854 55 (E2G)--V 0.356245 1.286566 56 (E2G)--V 0.356245 1.286566 57 (E1U)--V 0.360218 1.341692 58 (E1U)--V 0.360218 1.341692 59 (A1G)--V 0.434647 1.016448 60 (B2U)--V 0.474863 1.051416 61 (A2U)--V 0.492647 0.942715 62 (B1U)--V 0.534933 1.942554 63 (E1U)--V 0.555031 1.338519 64 (E1U)--V 0.555031 1.338519 65 (A2U)--V 0.562331 1.416434 66 (E2G)--V 0.562977 1.655203 67 (E2G)--V 0.562977 1.655203 68 (E1G)--V 0.567260 1.254852 69 (E1G)--V 0.567260 1.254852 70 (A1G)--V 0.569229 1.240710 71 (A2G)--V 0.598664 1.563232 72 (E2U)--V 0.645216 1.505899 73 (E2U)--V 0.645216 1.505899 74 (E1U)--V 0.687611 1.572697 75 (E1U)--V 0.687611 1.572697 76 (B1G)--V 0.689780 1.242431 77 (E2G)--V 0.690525 1.899204 78 (E2G)--V 0.690525 1.899204 79 (A1G)--V 0.696063 1.494223 80 (B2G)--V 0.708619 1.656032 81 (B1U)--V 0.763884 2.045835 82 (E1G)--V 0.810073 1.389942 83 (E1G)--V 0.810073 1.389942 84 (E1U)--V 0.829765 2.365659 85 (E1U)--V 0.829765 2.365659 86 (E1U)--V 0.847111 1.231021 87 (E1U)--V 0.847111 1.231021 88 (E2G)--V 0.855601 1.837147 89 (E2G)--V 0.855601 1.837147 90 (A2G)--V 0.861023 2.422567 91 (A1G)--V 0.886988 1.785196 92 (E2U)--V 0.891693 1.554333 93 (E2U)--V 0.891693 1.554333 94 (B1U)--V 0.898170 2.490952 95 (E2G)--V 1.039073 1.711819 96 (E2G)--V 1.039073 1.711819 97 (B2U)--V 1.141632 1.705400 98 (E2U)--V 1.163653 1.671749 99 (E2U)--V 1.163653 1.671749 100 (A1G)--V 1.228067 2.533950 101 (B1U)--V 1.247370 2.206666 102 (E1G)--V 1.268007 1.876129 103 (E1G)--V 1.268007 1.876129 104 (B2G)--V 1.331107 1.919957 105 (E2G)--V 1.356421 2.814816 106 (E2G)--V 1.356421 2.814816 107 (E1U)--V 1.366946 2.270759 108 (E1U)--V 1.366946 2.270759 109 (E1U)--V 1.388431 2.312314 110 (E1U)--V 1.388431 2.312314 111 (B1U)--V 1.510789 2.479045 112 (E2G)--V 1.535706 2.499195 113 (E2G)--V 1.535706 2.499195 114 (E1U)--V 1.578427 3.024893 115 (E1U)--V 1.578427 3.024893 116 (E2G)--V 1.606654 2.326133 117 (E2G)--V 1.606654 2.326133 118 (A2G)--V 1.608824 2.819747 119 (A1U)--V 1.615177 2.063688 120 (A2U)--V 1.664632 2.261674 121 (E1G)--V 1.821036 2.595073 122 (E1G)--V 1.821036 2.595073 123 (B1U)--V 1.903302 2.866230 124 (B2U)--V 1.968537 2.677269 125 (E2U)--V 2.026269 2.668058 126 (E2U)--V 2.026269 2.668058 127 (A1G)--V 2.199187 3.990220 128 (B2G)--V 2.243905 3.020983 129 (E2G)--V 2.353268 3.458795 130 (E2G)--V 2.353268 3.458795 131 (E1U)--V 2.391140 4.639360 132 (E1U)--V 2.391140 4.639360 133 (A1G)--V 2.602571 3.953524 134 (E1U)--V 2.679631 3.875302 135 (E1U)--V 2.679631 3.875302 136 (A2G)--V 2.687247 3.433221 137 (A2U)--V 2.699472 6.303914 138 (E1U)--V 2.770541 4.065542 139 (E1U)--V 2.770541 4.065542 140 (E2G)--V 2.774213 4.014802 141 (E2G)--V 2.774213 4.014802 142 (B1U)--V 2.801689 4.033485 143 (E2U)--V 2.906787 6.285357 144 (E2U)--V 2.906787 6.285357 145 (E1G)--V 2.909262 6.370931 146 (E1G)--V 2.909262 6.370931 147 (B2U)--V 3.021487 4.952680 148 (E2G)--V 3.036698 5.188308 149 (E2G)--V 3.036698 5.188308 150 (B1G)--V 3.060700 4.618556 151 (A1G)--V 3.119696 4.699499 152 (A2U)--V 3.133887 4.844120 153 (B2G)--V 3.183577 6.511795 154 (B2U)--V 3.203854 6.753943 155 (E1U)--V 3.242189 4.804829 156 (E1U)--V 3.242189 4.804829 157 (B1U)--V 3.269606 5.004826 158 (E2U)--V 3.301867 4.960077 159 (E2U)--V 3.301867 4.960077 160 (E1G)--V 3.314715 4.918699 161 (E1G)--V 3.314715 4.918699 162 (E2G)--V 3.392799 5.413394 163 (E2G)--V 3.392799 5.413394 164 (A1G)--V 3.444383 6.169689 165 (E2G)--V 3.461910 6.367588 166 (E2G)--V 3.461910 6.367588 167 (E2U)--V 3.584316 5.320387 168 (E2U)--V 3.584316 5.320387 169 (E1U)--V 3.604534 6.856946 170 (E1U)--V 3.604534 6.856946 171 (E1G)--V 3.606755 5.358714 172 (E1G)--V 3.606755 5.358714 173 (B2G)--V 3.658445 5.309308 174 (A1U)--V 3.745846 5.524880 175 (E1U)--V 3.757157 6.271305 176 (E1U)--V 3.757157 6.271305 177 (E2G)--V 3.808193 6.048980 178 (E2G)--V 3.808193 6.048980 179 (A1G)--V 3.857381 6.392077 180 (A2G)--V 3.901264 6.401835 181 (B1U)--V 3.910883 6.120793 182 (E2G)--V 3.940735 6.249483 183 (E2G)--V 3.940735 6.249483 184 (B1U)--V 3.959214 6.354426 185 (E1U)--V 4.000984 5.736361 186 (E1U)--V 4.000984 5.736361 187 (E2G)--V 4.523288 6.841218 188 (E2G)--V 4.523288 6.841218 189 (B1U)--V 4.630255 7.066388 190 (E1U)--V 4.830309 7.717946 191 (E1U)--V 4.830309 7.717946 192 (A2G)--V 5.292931 8.353642 193 (A1G)--V 23.698536 60.292774 194 (E2G)--V 24.077056 60.396977 195 (E2G)--V 24.077056 60.396977 196 (E1U)--V 24.145476 60.475844 197 (E1U)--V 24.145476 60.475844 198 (B1U)--V 24.210691 60.428503 Total kinetic energy from orbitals= 2.312850448853D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124692/Gau-3716.EIn" output file "/scratch/webmo-13362/124692/Gau-3716.EOu" message file "/scratch/webmo-13362/124692/Gau-3716.EMs" fchk file "/scratch/webmo-13362/124692/Gau-3716.EFC" mat. el file "/scratch/webmo-13362/124692/Gau-3716.EUF" Writing Wrt12E file "/scratch/webmo-13362/124692/Gau-3716.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 19701 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Benzene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.54207 2 C 1 s Val( 2s) 0.95192 -0.09827 3 C 1 s Ryd( 3s) 0.00099 1.09560 4 C 1 s Ryd( 4s) 0.00002 9.45457 5 C 1 s Ryd( 5s) 0.00000 12.03317 6 C 1 px Val( 2p) 1.06754 -0.02245 7 C 1 px Ryd( 3p) 0.00343 0.80046 8 C 1 px Ryd( 4p) 0.00024 1.06566 9 C 1 px Ryd( 5p) 0.00013 3.35554 10 C 1 py Val( 2p) 1.17726 -0.05779 11 C 1 py Ryd( 3p) 0.00643 1.20388 12 C 1 py Ryd( 4p) 0.00018 0.30526 13 C 1 py Ryd( 5p) 0.00005 3.70720 14 C 1 pz Val( 2p) 0.99755 -0.11140 15 C 1 pz Ryd( 3p) 0.00122 0.60658 16 C 1 pz Ryd( 4p) 0.00034 0.28804 17 C 1 pz Ryd( 5p) 0.00002 2.78047 18 C 1 dxy Ryd( 3d) 0.00088 2.21650 19 C 1 dxy Ryd( 4d) 0.00031 3.75440 20 C 1 dxz Ryd( 3d) 0.00024 1.31429 21 C 1 dxz Ryd( 4d) 0.00012 3.22363 22 C 1 dyz Ryd( 3d) 0.00042 1.34144 23 C 1 dyz Ryd( 4d) 0.00001 3.12222 24 C 1 dx2y2 Ryd( 3d) 0.00084 2.24854 25 C 1 dx2y2 Ryd( 4d) 0.00067 3.82316 26 C 1 dz2 Ryd( 3d) 0.00137 1.88833 27 C 1 dz2 Ryd( 4d) 0.00003 3.50202 28 C 2 s Cor( 1s) 1.99999 -10.54207 29 C 2 s Val( 2s) 0.95124 -0.09772 30 C 2 s Ryd( 3s) 0.00096 1.10918 31 C 2 s Ryd( 4s) 0.00002 9.61224 32 C 2 s Ryd( 5s) 0.00000 11.78896 33 C 2 px Val( 2p) 1.14966 -0.04923 34 C 2 px Ryd( 3p) 0.00574 1.09743 35 C 2 px Ryd( 4p) 0.00020 0.46372 36 C 2 px Ryd( 5p) 0.00008 3.64512 37 C 2 py Val( 2p) 1.09450 -0.03124 38 C 2 py Ryd( 3p) 0.00430 0.89736 39 C 2 py Ryd( 4p) 0.00022 0.84817 40 C 2 py Ryd( 5p) 0.00011 3.47603 41 C 2 pz Val( 2p) 0.99753 -0.11139 42 C 2 pz Ryd( 3p) 0.00125 0.60476 43 C 2 pz Ryd( 4p) 0.00032 0.28783 44 C 2 pz Ryd( 5p) 0.00002 2.78215 45 C 2 dxy Ryd( 3d) 0.00092 2.23279 46 C 2 dxy Ryd( 4d) 0.00058 3.81189 47 C 2 dxz Ryd( 3d) 0.00039 1.28452 48 C 2 dxz Ryd( 4d) 0.00004 3.17194 49 C 2 dyz Ryd( 3d) 0.00029 1.28650 50 C 2 dyz Ryd( 4d) 0.00009 3.22585 51 C 2 dx2y2 Ryd( 3d) 0.00094 2.21512 52 C 2 dx2y2 Ryd( 4d) 0.00039 3.76943 53 C 2 dz2 Ryd( 3d) 0.00148 1.82647 54 C 2 dz2 Ryd( 4d) 0.00003 3.50766 55 C 3 s Cor( 1s) 1.99999 -10.54207 56 C 3 s Val( 2s) 0.95124 -0.09772 57 C 3 s Ryd( 3s) 0.00096 1.10918 58 C 3 s Ryd( 4s) 0.00002 9.61225 59 C 3 s Ryd( 5s) 0.00000 11.78895 60 C 3 px Val( 2p) 1.14966 -0.04923 61 C 3 px Ryd( 3p) 0.00574 1.09743 62 C 3 px Ryd( 4p) 0.00020 0.46372 63 C 3 px Ryd( 5p) 0.00008 3.64512 64 C 3 py Val( 2p) 1.09450 -0.03124 65 C 3 py Ryd( 3p) 0.00430 0.89736 66 C 3 py Ryd( 4p) 0.00022 0.84817 67 C 3 py Ryd( 5p) 0.00011 3.47603 68 C 3 pz Val( 2p) 0.99753 -0.11139 69 C 3 pz Ryd( 3p) 0.00125 0.60476 70 C 3 pz Ryd( 4p) 0.00032 0.28783 71 C 3 pz Ryd( 5p) 0.00002 2.78215 72 C 3 dxy Ryd( 3d) 0.00092 2.23279 73 C 3 dxy Ryd( 4d) 0.00058 3.81189 74 C 3 dxz Ryd( 3d) 0.00039 1.28452 75 C 3 dxz Ryd( 4d) 0.00004 3.17194 76 C 3 dyz Ryd( 3d) 0.00029 1.28650 77 C 3 dyz Ryd( 4d) 0.00009 3.22585 78 C 3 dx2y2 Ryd( 3d) 0.00094 2.21512 79 C 3 dx2y2 Ryd( 4d) 0.00039 3.76943 80 C 3 dz2 Ryd( 3d) 0.00148 1.82647 81 C 3 dz2 Ryd( 4d) 0.00003 3.50766 82 C 4 s Cor( 1s) 1.99999 -10.54207 83 C 4 s Val( 2s) 0.95192 -0.09827 84 C 4 s Ryd( 3s) 0.00099 1.09560 85 C 4 s Ryd( 4s) 0.00002 9.45456 86 C 4 s Ryd( 5s) 0.00000 12.03318 87 C 4 px Val( 2p) 1.06754 -0.02245 88 C 4 px Ryd( 3p) 0.00343 0.80046 89 C 4 px Ryd( 4p) 0.00024 1.06566 90 C 4 px Ryd( 5p) 0.00013 3.35554 91 C 4 py Val( 2p) 1.17726 -0.05779 92 C 4 py Ryd( 3p) 0.00643 1.20388 93 C 4 py Ryd( 4p) 0.00018 0.30526 94 C 4 py Ryd( 5p) 0.00005 3.70720 95 C 4 pz Val( 2p) 0.99755 -0.11140 96 C 4 pz Ryd( 3p) 0.00122 0.60658 97 C 4 pz Ryd( 4p) 0.00034 0.28804 98 C 4 pz Ryd( 5p) 0.00002 2.78047 99 C 4 dxy Ryd( 3d) 0.00088 2.21650 100 C 4 dxy Ryd( 4d) 0.00031 3.75440 101 C 4 dxz Ryd( 3d) 0.00024 1.31429 102 C 4 dxz Ryd( 4d) 0.00012 3.22363 103 C 4 dyz Ryd( 3d) 0.00042 1.34144 104 C 4 dyz Ryd( 4d) 0.00001 3.12222 105 C 4 dx2y2 Ryd( 3d) 0.00084 2.24854 106 C 4 dx2y2 Ryd( 4d) 0.00067 3.82316 107 C 4 dz2 Ryd( 3d) 0.00137 1.88833 108 C 4 dz2 Ryd( 4d) 0.00003 3.50202 109 C 5 s Cor( 1s) 1.99999 -10.54207 110 C 5 s Val( 2s) 0.95124 -0.09772 111 C 5 s Ryd( 3s) 0.00096 1.10918 112 C 5 s Ryd( 4s) 0.00002 9.61225 113 C 5 s Ryd( 5s) 0.00000 11.78895 114 C 5 px Val( 2p) 1.14966 -0.04923 115 C 5 px Ryd( 3p) 0.00574 1.09743 116 C 5 px Ryd( 4p) 0.00020 0.46372 117 C 5 px Ryd( 5p) 0.00008 3.64512 118 C 5 py Val( 2p) 1.09450 -0.03124 119 C 5 py Ryd( 3p) 0.00430 0.89736 120 C 5 py Ryd( 4p) 0.00022 0.84817 121 C 5 py Ryd( 5p) 0.00011 3.47603 122 C 5 pz Val( 2p) 0.99753 -0.11139 123 C 5 pz Ryd( 3p) 0.00125 0.60476 124 C 5 pz Ryd( 4p) 0.00032 0.28783 125 C 5 pz Ryd( 5p) 0.00002 2.78215 126 C 5 dxy Ryd( 3d) 0.00092 2.23279 127 C 5 dxy Ryd( 4d) 0.00058 3.81189 128 C 5 dxz Ryd( 3d) 0.00039 1.28452 129 C 5 dxz Ryd( 4d) 0.00004 3.17194 130 C 5 dyz Ryd( 3d) 0.00029 1.28650 131 C 5 dyz Ryd( 4d) 0.00009 3.22585 132 C 5 dx2y2 Ryd( 3d) 0.00094 2.21512 133 C 5 dx2y2 Ryd( 4d) 0.00039 3.76943 134 C 5 dz2 Ryd( 3d) 0.00148 1.82647 135 C 5 dz2 Ryd( 4d) 0.00003 3.50766 136 C 6 s Cor( 1s) 1.99999 -10.54207 137 C 6 s Val( 2s) 0.95124 -0.09772 138 C 6 s Ryd( 3s) 0.00096 1.10918 139 C 6 s Ryd( 4s) 0.00002 9.61224 140 C 6 s Ryd( 5s) 0.00000 11.78896 141 C 6 px Val( 2p) 1.14966 -0.04923 142 C 6 px Ryd( 3p) 0.00574 1.09743 143 C 6 px Ryd( 4p) 0.00020 0.46372 144 C 6 px Ryd( 5p) 0.00008 3.64512 145 C 6 py Val( 2p) 1.09450 -0.03124 146 C 6 py Ryd( 3p) 0.00430 0.89736 147 C 6 py Ryd( 4p) 0.00022 0.84817 148 C 6 py Ryd( 5p) 0.00011 3.47603 149 C 6 pz Val( 2p) 0.99753 -0.11139 150 C 6 pz Ryd( 3p) 0.00125 0.60476 151 C 6 pz Ryd( 4p) 0.00032 0.28783 152 C 6 pz Ryd( 5p) 0.00002 2.78215 153 C 6 dxy Ryd( 3d) 0.00092 2.23279 154 C 6 dxy Ryd( 4d) 0.00058 3.81189 155 C 6 dxz Ryd( 3d) 0.00039 1.28452 156 C 6 dxz Ryd( 4d) 0.00004 3.17194 157 C 6 dyz Ryd( 3d) 0.00029 1.28650 158 C 6 dyz Ryd( 4d) 0.00009 3.22585 159 C 6 dx2y2 Ryd( 3d) 0.00094 2.21512 160 C 6 dx2y2 Ryd( 4d) 0.00039 3.76943 161 C 6 dz2 Ryd( 3d) 0.00148 1.82647 162 C 6 dz2 Ryd( 4d) 0.00003 3.50766 163 H 7 s Val( 1s) 0.78664 0.07961 164 H 7 s Ryd( 2s) 0.00062 0.89253 165 H 7 s Ryd( 3s) 0.00008 2.35760 166 H 7 px Ryd( 2p) 0.00052 2.51854 167 H 7 py Ryd( 2p) 0.00022 2.39335 168 H 7 pz Ryd( 2p) 0.00008 1.85130 169 H 8 s Val( 1s) 0.78664 0.07961 170 H 8 s Ryd( 2s) 0.00062 0.89253 171 H 8 s Ryd( 3s) 0.00008 2.35760 172 H 8 px Ryd( 2p) 0.00052 2.51854 173 H 8 py Ryd( 2p) 0.00022 2.39335 174 H 8 pz Ryd( 2p) 0.00008 1.85130 175 H 9 s Val( 1s) 0.78727 0.07926 176 H 9 s Ryd( 2s) 0.00066 0.85292 177 H 9 s Ryd( 3s) 0.00008 2.36516 178 H 9 px Ryd( 2p) 0.00007 2.28846 179 H 9 py Ryd( 2p) 0.00072 2.57435 180 H 9 pz Ryd( 2p) 0.00007 1.83786 181 H 10 s Val( 1s) 0.78664 0.07961 182 H 10 s Ryd( 2s) 0.00062 0.89253 183 H 10 s Ryd( 3s) 0.00008 2.35760 184 H 10 px Ryd( 2p) 0.00052 2.51854 185 H 10 py Ryd( 2p) 0.00022 2.39335 186 H 10 pz Ryd( 2p) 0.00008 1.85130 187 H 11 s Val( 1s) 0.78664 0.07961 188 H 11 s Ryd( 2s) 0.00062 0.89253 189 H 11 s Ryd( 3s) 0.00008 2.35760 190 H 11 px Ryd( 2p) 0.00052 2.51854 191 H 11 py Ryd( 2p) 0.00022 2.39335 192 H 11 pz Ryd( 2p) 0.00008 1.85130 193 H 12 s Val( 1s) 0.78727 0.07926 194 H 12 s Ryd( 2s) 0.00066 0.85292 195 H 12 s Ryd( 3s) 0.00008 2.36516 196 H 12 px Ryd( 2p) 0.00007 2.28846 197 H 12 py Ryd( 2p) 0.00072 2.57435 198 H 12 pz Ryd( 2p) 0.00007 1.83786 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 -0.21222 1.99999 4.19427 0.01795 6.21222 C 2 -0.21129 1.99999 4.19294 0.01836 6.21129 C 3 -0.21129 1.99999 4.19294 0.01836 6.21129 C 4 -0.21222 1.99999 4.19427 0.01795 6.21222 C 5 -0.21129 1.99999 4.19294 0.01836 6.21129 C 6 -0.21129 1.99999 4.19294 0.01836 6.21129 H 7 0.21184 0.00000 0.78664 0.00152 0.78816 H 8 0.21184 0.00000 0.78664 0.00152 0.78816 H 9 0.21113 0.00000 0.78727 0.00160 0.78887 H 10 0.21184 0.00000 0.78664 0.00152 0.78816 H 11 0.21184 0.00000 0.78664 0.00152 0.78816 H 12 0.21113 0.00000 0.78727 0.00160 0.78887 ==================================================================== * Total * 0.00000 11.99996 29.88141 0.11863 42.00000 Natural Population --------------------------------------------------------- Core 11.99996 ( 99.9997% of 12) Valence 29.88141 ( 99.6047% of 30) Natural Minimal Basis 41.88137 ( 99.7175% of 42) Natural Rydberg Basis 0.11863 ( 0.2825% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.24)3p( 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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 38.75624 3.24376 6 12 0 3 3 3 2 2 1.66 40.75344 1.24656 6 15 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 28.75348 ( 95.845% of 30) ================== ============================= Total Lewis 40.75344 ( 97.032% of 42) ----------------------------------------------------- Valence non-Lewis 1.17893 ( 2.807% of 42) Rydberg non-Lewis 0.06762 ( 0.161% of 42) ================== ============================= Total non-Lewis 1.24656 ( 2.968% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97885) BD ( 1) C 1- C 2 ( 50.03%) 0.7073* C 1 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0118 0.0006 0.0000 -0.7060 -0.0343 -0.0029 -0.0020 -0.3724 0.0264 -0.0093 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0193 0.0078 0.0000 0.0000 0.0000 0.0000 0.0057 0.0058 -0.0251 0.0017 ( 49.97%) 0.7069* C 2 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0116 -0.0007 0.0000 0.6754 -0.0050 0.0112 0.0039 0.4252 0.0432 -0.0020 0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 0.0084 0.0000 0.0000 0.0000 0.0000 0.0151 0.0034 -0.0260 0.0016 8. (1.97885) BD ( 1) C 1- C 6 ( 50.03%) 0.7073* C 1 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0118 0.0006 0.0000 0.7060 0.0343 0.0029 0.0020 -0.3724 0.0264 -0.0093 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0057 0.0058 -0.0251 0.0017 ( 49.97%) 0.7069* C 6 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0116 -0.0007 0.0000 -0.6754 0.0050 -0.0112 -0.0039 0.4252 0.0432 -0.0020 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0151 0.0034 -0.0260 0.0016 9. (1.66430) BD ( 2) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0188 -0.0116 -0.0039 0.0000 0.0000 0.0066 0.0046 -0.0187 -0.0024 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0192 -0.0117 -0.0035 0.0000 0.0000 -0.0199 -0.0045 -0.0039 0.0025 0.0000 0.0000 0.0000 0.0000 10. (1.98123) BD ( 1) C 1- H 12 ( 60.66%) 0.7789* C 1 s( 27.90%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 0.5278 0.0200 -0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.8488 -0.0118 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0097 -0.0117 -0.0003 ( 39.34%) 0.6272* H 12 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0001 -0.0010 0.0000 -0.0256 0.0000 11. (1.97891) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 -0.0303 -0.0401 0.0054 0.0009 -0.7976 -0.0170 -0.0073 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 ( 50.00%) 0.7071* C 3 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 -0.0303 -0.0401 0.0054 0.0009 0.7976 0.0170 0.0073 0.0030 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 12. (1.66428) BD ( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0192 -0.0116 -0.0035 0.0000 0.0000 0.0131 0.0002 -0.0152 -0.0055 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0192 -0.0116 -0.0035 0.0000 0.0000 0.0131 0.0002 0.0152 0.0055 0.0000 0.0000 0.0000 0.0000 13. (1.98123) BD ( 1) C 2- H 11 ( 60.70%) 0.7791* C 2 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 0.5278 0.0195 0.0013 0.0001 -0.7352 0.0105 -0.0005 0.0004 0.4243 -0.0064 -0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0055 0.0049 -0.0119 -0.0005 ( 39.30%) 0.6269* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 -0.0010 0.0215 -0.0118 0.0000 14. (1.97885) BD ( 1) C 3- C 4 ( 49.97%) 0.7069* C 3 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0116 -0.0007 0.0000 0.6754 -0.0050 0.0112 0.0039 -0.4252 -0.0432 0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0151 0.0034 -0.0260 0.0016 ( 50.03%) 0.7073* C 4 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0118 0.0006 0.0000 -0.7060 -0.0343 -0.0029 -0.0020 0.3724 -0.0264 0.0093 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0057 0.0058 -0.0251 0.0017 15. (1.98123) BD ( 1) C 3- H 10 ( 60.70%) 0.7791* C 3 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 0.5278 0.0195 0.0013 0.0001 -0.7352 0.0105 -0.0005 0.0004 -0.4243 0.0064 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 0.0088 0.0087 0.0000 0.0000 0.0000 0.0000 0.0055 0.0049 -0.0119 -0.0005 ( 39.30%) 0.6269* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 -0.0010 0.0215 0.0118 0.0000 16. (1.97885) BD ( 1) C 4- C 5 ( 50.03%) 0.7073* C 4 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0118 0.0006 0.0000 0.7060 0.0343 0.0029 0.0020 0.3724 -0.0264 0.0093 0.0029 0.0000 0.0000 0.0000 0.0000 0.0193 0.0078 0.0000 0.0000 0.0000 0.0000 0.0057 0.0058 -0.0251 0.0017 ( 49.97%) 0.7069* C 5 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0116 -0.0007 0.0000 -0.6754 0.0050 -0.0112 -0.0039 -0.4252 -0.0432 0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 0.0084 0.0000 0.0000 0.0000 0.0000 0.0151 0.0034 -0.0260 0.0016 17. (1.66430) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0188 -0.0116 -0.0039 0.0000 0.0000 0.0066 0.0046 0.0187 0.0024 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0192 -0.0117 -0.0035 0.0000 0.0000 -0.0199 -0.0045 0.0039 -0.0025 0.0000 0.0000 0.0000 0.0000 18. (1.98123) BD ( 1) C 4- H 9 ( 60.66%) 0.7789* C 4 s( 27.90%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 0.5278 0.0200 -0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8488 0.0118 -0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0097 -0.0117 -0.0003 ( 39.34%) 0.6272* H 9 s( 99.93%)p 0.00( 0.07%) 0.9997 0.0001 -0.0010 0.0000 0.0256 0.0000 19. (1.97891) BD ( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 0.0303 0.0401 -0.0054 -0.0009 0.7976 0.0170 0.0073 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 ( 50.00%) 0.7071* C 6 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 0.0303 0.0401 -0.0054 -0.0009 -0.7976 -0.0170 -0.0073 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 20. (1.98123) BD ( 1) C 5- H 8 ( 60.70%) 0.7791* C 5 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 0.5278 0.0195 0.0013 0.0001 0.7352 -0.0105 0.0005 -0.0004 -0.4243 0.0064 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0055 0.0049 -0.0119 -0.0005 ( 39.30%) 0.6269* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 -0.0010 -0.0215 0.0118 0.0000 21. (1.98123) BD ( 1) C 6- H 7 ( 60.70%) 0.7791* C 6 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 0.5278 0.0195 0.0013 0.0001 0.7352 -0.0105 0.0005 -0.0004 0.4243 -0.0064 -0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0088 0.0087 0.0000 0.0000 0.0000 0.0000 0.0055 0.0049 -0.0119 -0.0005 ( 39.30%) 0.6269* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 -0.0010 -0.0215 -0.0118 0.0000 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01606) BD*( 1) C 1- C 2 ( 49.97%) 0.7069* C 1 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 -0.5997 0.0118 -0.0006 0.0000 0.7060 0.0343 0.0029 0.0020 0.3724 -0.0264 0.0093 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0058 0.0251 -0.0017 ( 50.03%) -0.7073* C 2 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 -0.5997 0.0116 0.0007 0.0000 -0.6754 0.0050 -0.0112 -0.0039 -0.4252 -0.0432 0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0084 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0034 0.0260 -0.0016 23. (0.01606) BD*( 1) C 1- C 6 ( 49.97%) 0.7069* C 1 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 -0.5997 0.0118 -0.0006 0.0000 -0.7060 -0.0343 -0.0029 -0.0020 0.3724 -0.0264 0.0093 0.0029 0.0000 0.0000 0.0000 0.0000 0.0193 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0058 0.0251 -0.0017 ( 50.03%) -0.7073* C 6 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 -0.5997 0.0116 0.0007 0.0000 0.6754 -0.0050 0.0112 0.0039 -0.4252 -0.0432 0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0157 0.0084 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0034 0.0260 -0.0016 24. (0.33264) BD*( 2) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0188 -0.0116 -0.0039 0.0000 0.0000 0.0066 0.0046 -0.0187 -0.0024 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0192 -0.0117 -0.0035 0.0000 0.0000 -0.0199 -0.0045 -0.0039 0.0025 0.0000 0.0000 0.0000 0.0000 25. (0.01403) BD*( 1) C 1- H 12 ( 39.34%) 0.6272* C 1 s( 27.90%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 -0.5278 -0.0200 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.8488 0.0118 -0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0097 0.0117 0.0003 ( 60.66%) -0.7789* H 12 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0001 0.0010 0.0000 0.0256 0.0000 26. (0.01609) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 -0.0303 -0.0401 0.0054 0.0009 -0.7976 -0.0170 -0.0073 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 ( 50.00%) -0.7071* C 3 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 -0.0303 -0.0401 0.0054 0.0009 0.7976 0.0170 0.0073 0.0030 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 27. (0.33266) BD*( 2) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0192 0.0116 0.0035 0.0000 0.0000 -0.0131 -0.0002 0.0152 0.0055 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0192 0.0116 0.0035 0.0000 0.0000 -0.0131 -0.0002 -0.0152 -0.0055 0.0000 0.0000 0.0000 0.0000 28. (0.01413) BD*( 1) C 2- H 11 ( 39.30%) 0.6269* C 2 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 -0.5278 -0.0195 -0.0013 -0.0001 0.7352 -0.0105 0.0005 -0.0004 -0.4243 0.0064 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 0.0088 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.0049 0.0119 0.0005 ( 60.70%) -0.7791* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 0.0010 -0.0215 0.0118 0.0000 29. (0.01606) BD*( 1) C 3- C 4 ( 50.03%) 0.7073* C 3 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0116 -0.0007 0.0000 0.6754 -0.0050 0.0112 0.0039 -0.4252 -0.0432 0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0151 0.0034 -0.0260 0.0016 ( 49.97%) -0.7069* C 4 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0118 0.0006 0.0000 -0.7060 -0.0343 -0.0029 -0.0020 0.3724 -0.0264 0.0093 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0057 0.0058 -0.0251 0.0017 30. (0.01413) BD*( 1) C 3- H 10 ( 39.30%) 0.6269* C 3 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 -0.5278 -0.0195 -0.0013 -0.0001 0.7352 -0.0105 0.0005 -0.0004 0.4243 -0.0064 -0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.0049 0.0119 0.0005 ( 60.70%) -0.7791* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 0.0010 -0.0215 -0.0118 0.0000 31. (0.01606) BD*( 1) C 4- C 5 ( 49.97%) 0.7069* C 4 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 -0.5997 0.0118 -0.0006 0.0000 -0.7060 -0.0343 -0.0029 -0.0020 -0.3724 0.0264 -0.0093 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0058 0.0251 -0.0017 ( 50.03%) -0.7073* C 5 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 -0.5997 0.0116 0.0007 0.0000 0.6754 -0.0050 0.0112 0.0039 0.4252 0.0432 -0.0020 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0157 -0.0084 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0034 0.0260 -0.0016 32. (0.33264) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0188 -0.0116 -0.0039 0.0000 0.0000 0.0066 0.0046 0.0187 0.0024 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0192 -0.0117 -0.0035 0.0000 0.0000 -0.0199 -0.0045 0.0039 -0.0025 0.0000 0.0000 0.0000 0.0000 33. (0.01403) BD*( 1) C 4- H 9 ( 39.34%) 0.6272* C 4 s( 27.90%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 -0.5278 -0.0200 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.8488 -0.0118 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0097 0.0117 0.0003 ( 60.66%) -0.7789* H 9 s( 99.93%)p 0.00( 0.07%) -0.9997 -0.0001 0.0010 0.0000 -0.0256 0.0000 34. (0.01609) BD*( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 0.0303 0.0401 -0.0054 -0.0009 0.7976 0.0170 0.0073 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0066 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 ( 50.00%) -0.7071* C 6 s( 35.98%)p 1.78( 63.90%)d 0.00( 0.12%) 0.0000 0.5997 -0.0115 -0.0005 0.0000 0.0303 0.0401 -0.0054 -0.0009 -0.7976 -0.0170 -0.0073 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0097 -0.0263 0.0017 35. (0.01413) BD*( 1) C 5- H 8 ( 39.30%) 0.6269* C 5 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 -0.5278 -0.0195 -0.0013 -0.0001 -0.7352 0.0105 -0.0005 0.0004 0.4243 -0.0064 -0.0004 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0088 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.0049 0.0119 0.0005 ( 60.70%) -0.7791* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 0.0010 0.0215 -0.0118 0.0000 36. (0.01413) BD*( 1) C 6- H 7 ( 39.30%) 0.6269* C 6 s( 27.89%)p 2.58( 72.07%)d 0.00( 0.03%) 0.0000 -0.5278 -0.0195 -0.0013 -0.0001 -0.7352 0.0105 -0.0005 0.0004 -0.4243 0.0064 0.0004 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.0049 0.0119 0.0005 ( 60.70%) -0.7791* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 0.0010 0.0215 0.0118 0.0000 37. (0.00618) RY ( 1) C 1 s( 0.22%)p99.99( 86.11%)d63.14( 13.68%) 0.0000 -0.0214 0.0323 0.0247 0.0073 0.0000 0.0000 0.0000 0.0000 0.0269 0.9259 -0.0116 -0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2231 0.2835 0.0720 -0.0375 38. (0.00145) RY ( 2) C 1 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 0.9136 -0.3195 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00103) RY ( 3) C 1 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.8382 0.4005 -0.0714 0.0000 0.0000 0.0488 0.0340 -0.3488 0.0810 0.0000 0.0000 0.0000 0.0000 40. (0.00057) RY ( 4) C 1 s( 40.15%)p 0.16( 6.44%)d 1.33( 53.42%) 0.0000 0.0033 0.6264 0.0912 -0.0272 0.0000 0.0000 0.0000 0.0000 -0.0063 0.1979 0.1206 0.1029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6822 -0.2082 0.1341 -0.0859 41. (0.00042) RY ( 5) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0498 -0.0238 0.0043 0.0000 0.0000 0.8191 0.5705 0.0209 -0.0048 0.0000 0.0000 0.0000 0.0000 42. (0.00033) RY ( 6) C 1 s( 0.00%)p 1.00( 29.32%)d 2.41( 70.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 -0.1421 -0.3818 -0.3566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4291 0.7230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00008) RY ( 7) C 1 s( 2.65%)p 7.23( 19.14%)d29.55( 78.22%) 44. (0.00004) RY ( 8) C 1 s( 37.08%)p 0.97( 35.95%)d 0.73( 26.97%) 45. (0.00004) RY ( 9) C 1 s( 0.00%)p 1.00( 95.02%)d 0.05( 4.98%) 46. (0.00001) RY (10) C 1 s( 14.98%)p 1.66( 24.93%)d 4.01( 60.10%) 47. (0.00001) RY (11) C 1 s( 0.00%)p 1.00( 4.29%)d22.31( 95.71%) 48. (0.00000) RY (12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00000) RY (13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 50. (0.00000) RY (14) C 1 s( 0.00%)p 1.00( 72.63%)d 0.38( 27.37%) 51. (0.00000) RY (15) C 1 s( 62.60%)p 0.19( 12.02%)d 0.41( 25.38%) 52. (0.00000) RY (16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 12.32%)d 7.11( 87.68%) 54. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 55. (0.00000) RY (19) C 1 s( 0.51%)p99.99( 58.91%)d78.88( 40.57%) 56. (0.00000) RY (20) C 1 s( 44.00%)p 0.62( 27.38%)d 0.65( 28.61%) 57. (0.00000) RY (21) C 1 s( 86.07%)p 0.01( 1.17%)d 0.15( 12.76%) 58. (0.00000) RY (22) C 1 s( 11.89%)p 2.35( 27.99%)d 5.06( 60.12%) 59. (0.00625) RY ( 1) C 2 s( 0.26%)p99.99( 86.46%)d51.91( 13.29%) 0.0000 -0.0208 0.0376 -0.0257 0.0070 -0.0233 -0.8011 0.0200 0.0508 0.0141 0.4670 -0.0129 -0.0295 0.0000 0.0000 0.0000 0.0000 -0.1947 0.2426 0.0000 0.0000 0.0000 0.0000 0.1010 -0.1363 0.0770 -0.0374 60. (0.00150) RY ( 2) C 2 s( 0.01%)p 1.00( 98.11%)d 0.02( 1.89%) 0.0000 0.0000 -0.0053 0.0065 0.0000 0.0228 -0.4572 0.1343 -0.1150 0.0389 -0.7937 0.2685 -0.1916 0.0000 0.0000 0.0000 0.0000 -0.0464 0.0655 0.0000 0.0000 0.0000 0.0000 -0.0464 0.1010 -0.0075 0.0036 61. (0.00104) RY ( 3) C 2 s( 0.00%)p 1.00( 86.28%)d 0.16( 13.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.8424 0.3813 -0.0875 0.0000 0.0000 0.2866 -0.0805 -0.2204 0.0058 0.0000 0.0000 0.0000 0.0000 62. (0.00057) RY ( 4) C 2 s( 39.87%)p 0.15( 5.85%)d 1.36( 54.28%) 0.0000 0.0042 0.6249 -0.0861 -0.0283 0.0054 -0.1726 -0.0862 -0.0819 -0.0033 0.0873 0.0649 0.0516 0.0000 0.0000 0.0000 0.0000 0.5882 -0.1756 0.0000 0.0000 0.0000 0.0000 -0.3524 0.1256 0.1380 -0.0835 63. (0.00042) RY ( 5) C 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0480 0.0143 -0.0040 0.0000 0.0000 0.4379 0.2597 0.6980 0.5010 0.0000 0.0000 0.0000 0.0000 64. (0.00035) RY ( 6) C 2 s( 0.02%)p99.99( 29.13%)d99.99( 70.85%) 0.0000 0.0001 -0.0066 0.0110 -0.0006 -0.0026 0.0911 0.2001 0.1828 -0.0040 0.1343 0.3190 0.2996 0.0000 0.0000 0.0000 0.0000 -0.2471 0.3527 0.0000 0.0000 0.0000 0.0000 -0.3903 0.6088 -0.0087 0.0045 65. (0.00008) RY ( 7) C 2 s( 2.17%)p 8.18( 17.75%)d36.89( 80.08%) 66. (0.00004) RY ( 8) C 2 s( 35.81%)p 1.06( 37.83%)d 0.74( 26.36%) 67. (0.00003) RY ( 9) C 2 s( 0.81%)p99.99( 92.89%)d 7.79( 6.30%) 68. (0.00001) RY (10) C 2 s( 14.01%)p 1.90( 26.57%)d 4.24( 59.41%) 69. (0.00001) RY (11) C 2 s( 0.16%)p32.11( 5.22%)d99.99( 94.62%) 70. (0.00000) RY (12) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 71. (0.00000) RY (13) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00000) RY (14) C 2 s( 63.31%)p 0.21( 13.57%)d 0.37( 23.12%) 73. (0.00000) RY (15) C 2 s( 85.56%)p 0.01( 1.13%)d 0.16( 13.31%) 74. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 8.06%)d11.40( 91.94%) 75. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 5.32%)d17.78( 94.68%) 76. (0.00000) RY (18) C 2 s( 43.41%)p 0.62( 26.70%)d 0.69( 29.89%) 77. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 78. (0.00000) RY (20) C 2 s( 1.20%)p59.69( 71.90%)d22.33( 26.89%) 79. (0.00000) RY (21) C 2 s( 0.92%)p63.85( 58.88%)d43.59( 40.20%) 80. (0.00000) RY (22) C 2 s( 12.63%)p 2.23( 28.15%)d 4.69( 59.22%) 81. (0.00625) RY ( 1) C 3 s( 0.26%)p99.99( 86.46%)d51.91( 13.29%) 0.0000 -0.0208 0.0376 -0.0257 0.0070 -0.0233 -0.8011 0.0200 0.0508 -0.0141 -0.4670 0.0129 0.0295 0.0000 0.0000 0.0000 0.0000 0.1947 -0.2426 0.0000 0.0000 0.0000 0.0000 0.1010 -0.1363 0.0770 -0.0374 82. (0.00150) RY ( 2) C 3 s( 0.01%)p 1.00( 98.11%)d 0.02( 1.89%) 0.0000 0.0000 -0.0053 0.0065 0.0000 0.0228 -0.4572 0.1343 -0.1150 -0.0389 0.7937 -0.2685 0.1916 0.0000 0.0000 0.0000 0.0000 0.0464 -0.0655 0.0000 0.0000 0.0000 0.0000 -0.0464 0.1010 -0.0075 0.0036 83. (0.00104) RY ( 3) C 3 s( 0.00%)p 1.00( 86.28%)d 0.16( 13.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.8424 0.3813 -0.0875 0.0000 0.0000 0.2866 -0.0805 0.2204 -0.0058 0.0000 0.0000 0.0000 0.0000 84. (0.00057) RY ( 4) C 3 s( 39.87%)p 0.15( 5.85%)d 1.36( 54.28%) 0.0000 0.0042 0.6249 -0.0861 -0.0283 0.0054 -0.1726 -0.0862 -0.0819 0.0033 -0.0873 -0.0649 -0.0516 0.0000 0.0000 0.0000 0.0000 -0.5882 0.1756 0.0000 0.0000 0.0000 0.0000 -0.3524 0.1256 0.1380 -0.0835 85. (0.00042) RY ( 5) C 3 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0480 -0.0143 0.0040 0.0000 0.0000 -0.4379 -0.2597 0.6980 0.5010 0.0000 0.0000 0.0000 0.0000 86. (0.00035) RY ( 6) C 3 s( 0.02%)p99.99( 29.13%)d99.99( 70.85%) 0.0000 0.0001 -0.0066 0.0110 -0.0006 -0.0026 0.0911 0.2001 0.1828 0.0040 -0.1343 -0.3190 -0.2996 0.0000 0.0000 0.0000 0.0000 0.2471 -0.3527 0.0000 0.0000 0.0000 0.0000 -0.3903 0.6088 -0.0087 0.0045 87. (0.00008) RY ( 7) C 3 s( 2.17%)p 8.18( 17.75%)d36.89( 80.08%) 88. (0.00004) RY ( 8) C 3 s( 35.81%)p 1.06( 37.83%)d 0.74( 26.36%) 89. (0.00003) RY ( 9) C 3 s( 0.81%)p99.99( 92.89%)d 7.79( 6.30%) 90. (0.00001) RY (10) C 3 s( 14.01%)p 1.90( 26.57%)d 4.24( 59.41%) 91. (0.00001) RY (11) C 3 s( 0.16%)p32.11( 5.22%)d99.99( 94.62%) 92. (0.00000) RY (12) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 93. (0.00000) RY (13) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 94. (0.00000) RY (14) C 3 s( 63.31%)p 0.21( 13.57%)d 0.37( 23.12%) 95. (0.00000) RY (15) C 3 s( 85.56%)p 0.01( 1.12%)d 0.16( 13.31%) 96. (0.00000) RY (16) C 3 s( 0.00%)p 1.00( 8.06%)d11.40( 91.94%) 97. (0.00000) RY (17) C 3 s( 0.00%)p 1.00( 5.32%)d17.78( 94.68%) 98. (0.00000) RY (18) C 3 s( 43.41%)p 0.62( 26.71%)d 0.69( 29.89%) 99. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 100. (0.00000) RY (20) C 3 s( 1.20%)p59.74( 71.90%)d22.34( 26.89%) 101. (0.00000) RY (21) C 3 s( 0.92%)p63.72( 58.88%)d43.51( 40.20%) 102. (0.00000) RY (22) C 3 s( 12.63%)p 2.23( 28.15%)d 4.69( 59.22%) 103. (0.00618) RY ( 1) C 4 s( 0.22%)p99.99( 86.11%)d63.14( 13.68%) 0.0000 -0.0214 0.0323 0.0247 0.0073 0.0000 0.0000 0.0000 0.0000 -0.0269 -0.9259 0.0116 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2231 0.2835 0.0720 -0.0375 104. (0.00145) RY ( 2) C 4 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 0.9136 -0.3195 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0292 -0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00103) RY ( 3) C 4 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.8382 0.4005 -0.0714 0.0000 0.0000 0.0488 0.0340 0.3488 -0.0810 0.0000 0.0000 0.0000 0.0000 106. (0.00057) RY ( 4) C 4 s( 40.15%)p 0.16( 6.44%)d 1.33( 53.42%) 0.0000 0.0033 0.6264 0.0912 -0.0272 0.0000 0.0000 0.0000 0.0000 0.0063 -0.1979 -0.1206 -0.1029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6822 -0.2082 0.1341 -0.0859 107. (0.00042) RY ( 5) C 4 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0498 -0.0238 0.0043 0.0000 0.0000 0.8191 0.5705 -0.0209 0.0048 0.0000 0.0000 0.0000 0.0000 108. (0.00033) RY ( 6) C 4 s( 0.00%)p 1.00( 29.32%)d 2.41( 70.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.1421 0.3818 0.3566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4291 0.7230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. (0.00008) RY ( 7) C 4 s( 2.65%)p 7.23( 19.14%)d29.55( 78.22%) 110. (0.00004) RY ( 8) C 4 s( 37.08%)p 0.97( 35.95%)d 0.73( 26.97%) 111. (0.00004) RY ( 9) C 4 s( 0.00%)p 1.00( 95.02%)d 0.05( 4.98%) 112. (0.00001) RY (10) C 4 s( 14.98%)p 1.66( 24.93%)d 4.01( 60.10%) 113. (0.00001) RY (11) C 4 s( 0.00%)p 1.00( 4.29%)d22.31( 95.71%) 114. (0.00000) RY (12) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 115. (0.00000) RY (13) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 116. (0.00000) RY (14) C 4 s( 0.00%)p 1.00( 72.63%)d 0.38( 27.37%) 117. (0.00000) RY (15) C 4 s( 62.60%)p 0.19( 12.02%)d 0.41( 25.38%) 118. (0.00000) RY (16) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 119. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 12.32%)d 7.11( 87.68%) 120. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 121. (0.00000) RY (19) C 4 s( 0.51%)p99.99( 58.91%)d78.89( 40.57%) 122. (0.00000) RY (20) C 4 s( 44.00%)p 0.62( 27.39%)d 0.65( 28.61%) 123. (0.00000) RY (21) C 4 s( 86.07%)p 0.01( 1.17%)d 0.15( 12.77%) 124. (0.00000) RY (22) C 4 s( 11.89%)p 2.35( 27.99%)d 5.06( 60.12%) 125. (0.00625) RY ( 1) C 5 s( 0.26%)p99.99( 86.46%)d51.91( 13.29%) 0.0000 -0.0208 0.0376 -0.0257 0.0070 0.0233 0.8011 -0.0200 -0.0508 -0.0141 -0.4670 0.0129 0.0295 0.0000 0.0000 0.0000 0.0000 -0.1947 0.2426 0.0000 0.0000 0.0000 0.0000 0.1010 -0.1363 0.0770 -0.0374 126. (0.00150) RY ( 2) C 5 s( 0.01%)p 1.00( 98.11%)d 0.02( 1.89%) 0.0000 0.0000 -0.0053 0.0065 0.0000 -0.0228 0.4572 -0.1343 0.1150 -0.0389 0.7937 -0.2685 0.1916 0.0000 0.0000 0.0000 0.0000 -0.0464 0.0655 0.0000 0.0000 0.0000 0.0000 -0.0464 0.1010 -0.0075 0.0036 127. (0.00104) RY ( 3) C 5 s( 0.00%)p 1.00( 86.19%)d 0.16( 13.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.8423 0.3803 -0.0874 0.0000 0.0000 -0.3355 0.0498 0.1378 -0.0640 0.0000 0.0000 0.0000 0.0000 128. (0.00057) RY ( 4) C 5 s( 39.87%)p 0.15( 5.85%)d 1.36( 54.28%) 0.0000 0.0042 0.6249 -0.0861 -0.0283 -0.0054 0.1726 0.0862 0.0819 0.0033 -0.0873 -0.0649 -0.0516 0.0000 0.0000 0.0000 0.0000 0.5882 -0.1756 0.0000 0.0000 0.0000 0.0000 -0.3524 0.1256 0.1380 -0.0835 129. (0.00042) RY ( 5) C 5 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.0499 0.0299 -0.0062 0.0000 0.0000 0.4014 0.2672 0.7190 0.4969 0.0000 0.0000 0.0000 0.0000 130. (0.00035) RY ( 6) C 5 s( 0.02%)p99.99( 29.13%)d99.99( 70.85%) 0.0000 0.0001 -0.0066 0.0110 -0.0006 0.0026 -0.0911 -0.2001 -0.1828 0.0040 -0.1343 -0.3190 -0.2996 0.0000 0.0000 0.0000 0.0000 -0.2471 0.3527 0.0000 0.0000 0.0000 0.0000 -0.3903 0.6088 -0.0087 0.0045 131. (0.00008) RY ( 7) C 5 s( 2.17%)p 8.18( 17.75%)d36.89( 80.08%) 132. (0.00004) RY ( 8) C 5 s( 35.81%)p 1.06( 37.83%)d 0.74( 26.36%) 133. (0.00003) RY ( 9) C 5 s( 0.81%)p99.99( 92.89%)d 7.79( 6.30%) 134. (0.00001) RY (10) C 5 s( 14.01%)p 1.90( 26.57%)d 4.24( 59.41%) 135. (0.00001) RY (11) C 5 s( 0.16%)p32.11( 5.22%)d99.99( 94.62%) 136. (0.00000) RY (12) C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY (13) C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 138. (0.00000) RY (14) C 5 s( 43.41%)p 0.62( 26.70%)d 0.69( 29.89%) 139. (0.00000) RY (15) C 5 s( 85.56%)p 0.01( 1.13%)d 0.16( 13.31%) 140. (0.00000) RY (16) C 5 s( 0.00%)p 1.00( 8.06%)d11.40( 91.94%) 141. (0.00000) RY (17) C 5 s( 0.00%)p 1.00( 5.33%)d17.78( 94.67%) 142. (0.00000) RY (18) C 5 s( 63.31%)p 0.21( 13.57%)d 0.37( 23.12%) 143. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 144. (0.00000) RY (20) C 5 s( 1.20%)p59.71( 71.90%)d22.33( 26.89%) 145. (0.00000) RY (21) C 5 s( 0.92%)p63.87( 58.88%)d43.60( 40.20%) 146. (0.00000) RY (22) C 5 s( 12.63%)p 2.23( 28.15%)d 4.69( 59.22%) 147. (0.00625) RY ( 1) C 6 s( 0.26%)p99.99( 86.46%)d51.91( 13.29%) 0.0000 -0.0208 0.0376 -0.0257 0.0070 0.0233 0.8011 -0.0200 -0.0508 0.0141 0.4670 -0.0129 -0.0295 0.0000 0.0000 0.0000 0.0000 0.1947 -0.2426 0.0000 0.0000 0.0000 0.0000 0.1010 -0.1363 0.0770 -0.0374 148. (0.00150) RY ( 2) C 6 s( 0.01%)p 1.00( 98.11%)d 0.02( 1.89%) 0.0000 0.0000 -0.0053 0.0065 0.0000 -0.0228 0.4572 -0.1343 0.1150 0.0389 -0.7937 0.2685 -0.1916 0.0000 0.0000 0.0000 0.0000 0.0464 -0.0655 0.0000 0.0000 0.0000 0.0000 -0.0464 0.1010 -0.0075 0.0036 149. (0.00104) RY ( 3) C 6 s( 0.00%)p 1.00( 86.19%)d 0.16( 13.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.8423 0.3803 -0.0874 0.0000 0.0000 -0.3355 0.0498 -0.1378 0.0640 0.0000 0.0000 0.0000 0.0000 150. (0.00057) RY ( 4) C 6 s( 39.87%)p 0.15( 5.85%)d 1.36( 54.28%) 0.0000 0.0042 0.6249 -0.0861 -0.0283 -0.0054 0.1726 0.0862 0.0819 -0.0033 0.0873 0.0649 0.0516 0.0000 0.0000 0.0000 0.0000 -0.5882 0.1756 0.0000 0.0000 0.0000 0.0000 -0.3524 0.1256 0.1380 -0.0835 151. (0.00042) RY ( 5) C 6 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0499 -0.0299 0.0062 0.0000 0.0000 -0.4014 -0.2672 0.7190 0.4969 0.0000 0.0000 0.0000 0.0000 152. (0.00035) RY ( 6) C 6 s( 0.02%)p99.99( 29.13%)d99.99( 70.85%) 0.0000 0.0001 -0.0066 0.0110 -0.0006 0.0026 -0.0911 -0.2001 -0.1828 -0.0040 0.1343 0.3190 0.2996 0.0000 0.0000 0.0000 0.0000 0.2471 -0.3527 0.0000 0.0000 0.0000 0.0000 -0.3903 0.6088 -0.0087 0.0045 153. (0.00008) RY ( 7) C 6 s( 2.17%)p 8.18( 17.75%)d36.89( 80.08%) 154. (0.00004) RY ( 8) C 6 s( 35.81%)p 1.06( 37.83%)d 0.74( 26.36%) 155. (0.00003) RY ( 9) C 6 s( 0.81%)p99.99( 92.89%)d 7.79( 6.30%) 156. (0.00001) RY (10) C 6 s( 14.01%)p 1.90( 26.57%)d 4.24( 59.41%) 157. (0.00001) RY (11) C 6 s( 0.16%)p32.11( 5.22%)d99.99( 94.62%) 158. (0.00000) RY (12) C 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 159. (0.00000) RY (13) C 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 160. (0.00000) RY (14) C 6 s( 43.41%)p 0.62( 26.70%)d 0.69( 29.89%) 161. (0.00000) RY (15) C 6 s( 85.56%)p 0.01( 1.13%)d 0.16( 13.31%) 162. (0.00000) RY (16) C 6 s( 0.00%)p 1.00( 8.06%)d11.40( 91.94%) 163. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 5.33%)d17.78( 94.67%) 164. (0.00000) RY (18) C 6 s( 63.31%)p 0.21( 13.57%)d 0.37( 23.12%) 165. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 166. (0.00000) RY (20) C 6 s( 1.21%)p59.66( 71.90%)d22.31( 26.89%) 167. (0.00000) RY (21) C 6 s( 0.92%)p63.96( 58.88%)d43.67( 40.20%) 168. (0.00000) RY (22) C 6 s( 12.63%)p 2.23( 28.15%)d 4.69( 59.22%) 169. (0.00070) RY ( 1) H 7 s( 87.02%)p 0.15( 12.98%) 0.0087 0.9321 -0.0359 0.3066 0.1894 0.0000 170. (0.00013) RY ( 2) H 7 s( 63.61%)p 0.57( 36.39%) -0.0141 0.2620 0.7531 -0.5290 -0.2900 0.0000 171. (0.00008) RY ( 3) H 7 s( 0.05%)p99.99( 99.95%) 172. (0.00008) RY ( 4) H 7 s( 0.00%)p 1.00(100.00%) 173. (0.00002) RY ( 5) H 7 s( 49.39%)p 1.02( 50.61%) 174. (0.00070) RY ( 1) H 8 s( 87.02%)p 0.15( 12.98%) 0.0087 0.9321 -0.0359 0.3066 -0.1894 0.0000 175. (0.00013) RY ( 2) H 8 s( 63.61%)p 0.57( 36.39%) -0.0141 0.2620 0.7531 -0.5290 0.2900 0.0000 176. (0.00008) RY ( 3) H 8 s( 0.05%)p99.99( 99.95%) 177. (0.00008) RY ( 4) H 8 s( 0.00%)p 1.00(100.00%) 178. (0.00002) RY ( 5) H 8 s( 49.39%)p 1.02( 50.61%) 179. (0.00075) RY ( 1) H 9 s( 85.67%)p 0.17( 14.33%) 0.0095 0.9248 -0.0359 0.0000 -0.3785 0.0000 180. (0.00013) RY ( 2) H 9 s( 65.03%)p 0.54( 34.97%) -0.0144 0.2717 0.7592 0.0000 0.5913 0.0000 181. (0.00007) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 182. (0.00007) RY ( 4) H 9 s( 0.00%)p 1.00(100.00%) 183. (0.00001) RY ( 5) H 9 s( 49.36%)p 1.03( 50.64%) 184. (0.00070) RY ( 1) H 10 s( 87.02%)p 0.15( 12.98%) 0.0087 0.9321 -0.0359 -0.3066 -0.1894 0.0000 185. (0.00013) RY ( 2) H 10 s( 63.61%)p 0.57( 36.39%) -0.0141 0.2620 0.7531 0.5290 0.2900 0.0000 186. (0.00008) RY ( 3) H 10 s( 0.05%)p99.99( 99.95%) 187. (0.00008) RY ( 4) H 10 s( 0.00%)p 1.00(100.00%) 188. (0.00002) RY ( 5) H 10 s( 49.39%)p 1.02( 50.61%) 189. (0.00070) RY ( 1) H 11 s( 87.02%)p 0.15( 12.98%) 0.0087 0.9321 -0.0359 -0.3066 0.1894 0.0000 190. (0.00013) RY ( 2) H 11 s( 63.61%)p 0.57( 36.39%) -0.0141 0.2620 0.7531 0.5290 -0.2900 0.0000 191. (0.00008) RY ( 3) H 11 s( 0.05%)p99.99( 99.95%) 192. (0.00008) RY ( 4) H 11 s( 0.00%)p 1.00(100.00%) 193. (0.00002) RY ( 5) H 11 s( 49.39%)p 1.02( 50.61%) 194. (0.00075) RY ( 1) H 12 s( 85.67%)p 0.17( 14.33%) 0.0095 0.9248 -0.0359 0.0000 0.3785 0.0000 195. (0.00013) RY ( 2) H 12 s( 65.03%)p 0.54( 34.97%) -0.0144 0.2717 0.7592 0.0000 -0.5913 0.0000 196. (0.00007) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 197. (0.00007) RY ( 4) H 12 s( 0.00%)p 1.00(100.00%) 198. (0.00001) RY ( 5) H 12 s( 49.36%)p 1.03( 50.64%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. BD ( 1) C 1- C 2 90.0 210.0 90.0 207.6 2.4 90.0 32.3 2.3 8. BD ( 1) C 1- C 6 90.0 330.0 90.0 332.4 2.4 90.0 147.7 2.3 9. BD ( 2) C 1- C 6 90.0 330.0 1.2 307.9 88.9 1.2 173.1 88.9 11. BD ( 1) C 2- C 3 90.0 270.0 90.0 267.9 2.1 90.0 92.1 2.1 12. BD ( 2) C 2- C 3 90.0 270.0 1.2 292.8 88.9 1.2 67.2 88.9 14. BD ( 1) C 3- C 4 90.0 330.0 90.0 327.7 2.3 90.0 152.4 2.4 16. BD ( 1) C 4- C 5 90.0 30.0 90.0 27.6 2.4 90.0 212.3 2.3 17. BD ( 2) C 4- C 5 90.0 30.0 1.2 52.1 88.9 1.2 186.9 88.9 19. BD ( 1) C 5- C 6 90.0 90.0 90.0 87.9 2.1 90.0 272.1 2.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 23. BD*( 1) C 1- C 6 2.46 1.30 0.051 7. BD ( 1) C 1- C 2 25. BD*( 1) C 1- H 12 0.99 1.17 0.030 7. BD ( 1) C 1- C 2 26. BD*( 1) C 2- C 3 2.45 1.31 0.050 7. BD ( 1) C 1- C 2 28. BD*( 1) C 2- H 11 0.98 1.17 0.030 7. BD ( 1) C 1- C 2 30. BD*( 1) C 3- H 10 2.51 1.17 0.048 7. BD ( 1) C 1- C 2 36. BD*( 1) C 6- H 7 2.50 1.17 0.048 7. BD ( 1) C 1- C 2 81. RY ( 1) C 3 2.14 2.04 0.059 7. BD ( 1) C 1- C 2 82. RY ( 2) C 3 0.90 2.10 0.039 7. BD ( 1) C 1- C 2 147. RY ( 1) C 6 2.07 2.04 0.058 7. BD ( 1) C 1- C 2 148. RY ( 2) C 6 0.94 2.10 0.040 8. BD ( 1) C 1- C 6 22. BD*( 1) C 1- C 2 2.46 1.30 0.051 8. BD ( 1) C 1- C 6 25. BD*( 1) C 1- H 12 0.99 1.17 0.030 8. BD ( 1) C 1- C 6 28. BD*( 1) C 2- H 11 2.50 1.17 0.048 8. BD ( 1) C 1- C 6 34. BD*( 1) C 5- C 6 2.45 1.31 0.050 8. BD ( 1) C 1- C 6 35. BD*( 1) C 5- H 8 2.51 1.17 0.048 8. BD ( 1) C 1- C 6 36. BD*( 1) C 6- H 7 0.98 1.17 0.030 8. BD ( 1) C 1- C 6 59. RY ( 1) C 2 2.07 2.04 0.058 8. BD ( 1) C 1- C 6 60. RY ( 2) C 2 0.94 2.10 0.040 8. BD ( 1) C 1- C 6 125. RY ( 1) C 5 2.14 2.04 0.059 8. BD ( 1) C 1- C 6 126. RY ( 2) C 5 0.90 2.10 0.039 9. BD ( 2) C 1- C 6 27. BD*( 2) C 2- C 3 29.09 0.36 0.091 9. BD ( 2) C 1- C 6 32. BD*( 2) C 4- C 5 29.09 0.36 0.091 9. BD ( 2) C 1- C 6 61. RY ( 3) C 2 1.57 0.69 0.029 9. BD ( 2) C 1- C 6 127. RY ( 3) C 5 1.54 0.69 0.029 10. BD ( 1) C 1- H 12 26. BD*( 1) C 2- C 3 3.63 1.19 0.059 10. BD ( 1) C 1- H 12 28. BD*( 1) C 2- H 11 0.85 1.05 0.027 10. BD ( 1) C 1- H 12 34. BD*( 1) C 5- C 6 3.63 1.19 0.059 10. BD ( 1) C 1- H 12 36. BD*( 1) C 6- H 7 0.85 1.05 0.027 10. BD ( 1) C 1- H 12 59. RY ( 1) C 2 1.16 1.92 0.042 10. BD ( 1) C 1- H 12 147. RY ( 1) C 6 1.16 1.92 0.042 11. BD ( 1) C 2- C 3 22. BD*( 1) C 1- C 2 2.45 1.30 0.050 11. BD ( 1) C 2- C 3 25. BD*( 1) C 1- H 12 2.48 1.17 0.048 11. BD ( 1) C 2- C 3 28. BD*( 1) C 2- H 11 1.02 1.17 0.031 11. BD ( 1) C 2- C 3 29. BD*( 1) C 3- C 4 2.45 1.30 0.050 11. BD ( 1) C 2- C 3 30. BD*( 1) C 3- H 10 1.02 1.17 0.031 11. BD ( 1) C 2- C 3 33. BD*( 1) C 4- H 9 2.48 1.17 0.048 11. BD ( 1) C 2- C 3 37. RY ( 1) C 1 2.08 2.06 0.058 11. BD ( 1) C 2- C 3 38. RY ( 2) C 1 0.92 2.16 0.040 11. BD ( 1) C 2- C 3 103. RY ( 1) C 4 2.08 2.06 0.058 11. BD ( 1) C 2- C 3 104. RY ( 2) C 4 0.92 2.16 0.040 12. BD ( 2) C 2- C 3 24. BD*( 2) C 1- C 6 29.09 0.36 0.091 12. BD ( 2) C 2- C 3 32. BD*( 2) C 4- C 5 29.09 0.36 0.091 12. BD ( 2) C 2- C 3 39. RY ( 3) C 1 1.55 0.69 0.029 12. BD ( 2) C 2- C 3 105. RY ( 3) C 4 1.55 0.69 0.029 13. BD ( 1) C 2- H 11 23. BD*( 1) C 1- C 6 3.63 1.19 0.059 13. BD ( 1) C 2- H 11 25. BD*( 1) C 1- H 12 0.84 1.05 0.027 13. BD ( 1) C 2- H 11 26. BD*( 1) C 2- C 3 0.50 1.19 0.022 13. BD ( 1) C 2- H 11 29. BD*( 1) C 3- C 4 3.61 1.19 0.058 13. BD ( 1) C 2- H 11 30. BD*( 1) C 3- H 10 0.84 1.05 0.027 13. BD ( 1) C 2- H 11 37. RY ( 1) C 1 1.18 1.94 0.043 13. BD ( 1) C 2- H 11 81. RY ( 1) C 3 1.19 1.92 0.043 14. BD ( 1) C 3- C 4 26. BD*( 1) C 2- C 3 2.45 1.31 0.050 14. BD ( 1) C 3- C 4 28. BD*( 1) C 2- H 11 2.51 1.17 0.048 14. BD ( 1) C 3- C 4 30. BD*( 1) C 3- H 10 0.98 1.17 0.030 14. BD ( 1) C 3- C 4 31. BD*( 1) C 4- C 5 2.46 1.30 0.051 14. BD ( 1) C 3- C 4 33. BD*( 1) C 4- H 9 0.99 1.17 0.030 14. BD ( 1) C 3- C 4 35. BD*( 1) C 5- H 8 2.50 1.17 0.048 14. BD ( 1) C 3- C 4 59. RY ( 1) C 2 2.14 2.04 0.059 14. BD ( 1) C 3- C 4 60. RY ( 2) C 2 0.90 2.10 0.039 14. BD ( 1) C 3- C 4 125. RY ( 1) C 5 2.07 2.04 0.058 14. BD ( 1) C 3- C 4 126. RY ( 2) C 5 0.94 2.10 0.040 15. BD ( 1) C 3- H 10 22. BD*( 1) C 1- C 2 3.61 1.19 0.058 15. BD ( 1) C 3- H 10 26. BD*( 1) C 2- C 3 0.50 1.19 0.022 15. BD ( 1) C 3- H 10 28. BD*( 1) C 2- H 11 0.84 1.05 0.027 15. BD ( 1) C 3- H 10 31. BD*( 1) C 4- C 5 3.63 1.19 0.059 15. BD ( 1) C 3- H 10 33. BD*( 1) C 4- H 9 0.84 1.05 0.027 15. BD ( 1) C 3- H 10 59. RY ( 1) C 2 1.19 1.92 0.043 15. BD ( 1) C 3- H 10 103. RY ( 1) C 4 1.18 1.94 0.043 16. BD ( 1) C 4- C 5 29. BD*( 1) C 3- C 4 2.46 1.30 0.051 16. BD ( 1) C 4- C 5 30. BD*( 1) C 3- H 10 2.50 1.17 0.048 16. BD ( 1) C 4- C 5 33. BD*( 1) C 4- H 9 0.99 1.17 0.030 16. BD ( 1) C 4- C 5 34. BD*( 1) C 5- C 6 2.45 1.31 0.050 16. BD ( 1) C 4- C 5 35. BD*( 1) C 5- H 8 0.98 1.17 0.030 16. BD ( 1) C 4- C 5 36. BD*( 1) C 6- H 7 2.51 1.17 0.048 16. BD ( 1) C 4- C 5 81. RY ( 1) C 3 2.07 2.04 0.058 16. BD ( 1) C 4- C 5 82. RY ( 2) C 3 0.94 2.10 0.040 16. BD ( 1) C 4- C 5 147. RY ( 1) C 6 2.14 2.04 0.059 16. BD ( 1) C 4- C 5 148. RY ( 2) C 6 0.90 2.10 0.039 17. BD ( 2) C 4- C 5 24. BD*( 2) C 1- C 6 29.09 0.36 0.091 17. BD ( 2) C 4- C 5 27. BD*( 2) C 2- C 3 29.09 0.36 0.091 17. BD ( 2) C 4- C 5 83. RY ( 3) C 3 1.57 0.69 0.029 17. BD ( 2) C 4- C 5 149. RY ( 3) C 6 1.54 0.69 0.029 18. BD ( 1) C 4- H 9 26. BD*( 1) C 2- C 3 3.63 1.19 0.059 18. BD ( 1) C 4- H 9 30. BD*( 1) C 3- H 10 0.85 1.05 0.027 18. BD ( 1) C 4- H 9 34. BD*( 1) C 5- C 6 3.63 1.19 0.059 18. BD ( 1) C 4- H 9 35. BD*( 1) C 5- H 8 0.85 1.05 0.027 18. BD ( 1) C 4- H 9 81. RY ( 1) C 3 1.16 1.92 0.042 18. BD ( 1) C 4- H 9 125. RY ( 1) C 5 1.16 1.92 0.042 19. BD ( 1) C 5- C 6 23. BD*( 1) C 1- C 6 2.45 1.30 0.050 19. BD ( 1) C 5- C 6 25. BD*( 1) C 1- H 12 2.48 1.17 0.048 19. BD ( 1) C 5- C 6 31. BD*( 1) C 4- C 5 2.45 1.30 0.050 19. BD ( 1) C 5- C 6 33. BD*( 1) C 4- H 9 2.48 1.17 0.048 19. BD ( 1) C 5- C 6 35. BD*( 1) C 5- H 8 1.02 1.17 0.031 19. BD ( 1) C 5- C 6 36. BD*( 1) C 6- H 7 1.02 1.17 0.031 19. BD ( 1) C 5- C 6 37. RY ( 1) C 1 2.08 2.06 0.058 19. BD ( 1) C 5- C 6 38. RY ( 2) C 1 0.92 2.16 0.040 19. BD ( 1) C 5- C 6 103. RY ( 1) C 4 2.08 2.06 0.058 19. BD ( 1) C 5- C 6 104. RY ( 2) C 4 0.92 2.16 0.040 20. BD ( 1) C 5- H 8 23. BD*( 1) C 1- C 6 3.61 1.19 0.058 20. BD ( 1) C 5- H 8 29. BD*( 1) C 3- C 4 3.63 1.19 0.059 20. BD ( 1) C 5- H 8 33. BD*( 1) C 4- H 9 0.84 1.05 0.027 20. BD ( 1) C 5- H 8 34. BD*( 1) C 5- C 6 0.50 1.19 0.022 20. BD ( 1) C 5- H 8 36. BD*( 1) C 6- H 7 0.84 1.05 0.027 20. BD ( 1) C 5- H 8 103. RY ( 1) C 4 1.18 1.94 0.043 20. BD ( 1) C 5- H 8 147. RY ( 1) C 6 1.19 1.92 0.043 21. BD ( 1) C 6- H 7 22. BD*( 1) C 1- C 2 3.63 1.19 0.059 21. BD ( 1) C 6- H 7 25. BD*( 1) C 1- H 12 0.84 1.05 0.027 21. BD ( 1) C 6- H 7 31. BD*( 1) C 4- C 5 3.61 1.19 0.058 21. BD ( 1) C 6- H 7 34. BD*( 1) C 5- C 6 0.50 1.19 0.022 21. BD ( 1) C 6- H 7 35. BD*( 1) C 5- H 8 0.84 1.05 0.027 21. BD ( 1) C 6- H 7 37. RY ( 1) C 1 1.18 1.94 0.043 21. BD ( 1) C 6- H 7 125. RY ( 1) C 5 1.19 1.92 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.54207 2. CR ( 1) C 2 1.99999 -10.54207 3. CR ( 1) C 3 1.99999 -10.54207 4. CR ( 1) C 4 1.99999 -10.54207 5. CR ( 1) C 5 1.99999 -10.54207 6. CR ( 1) C 6 1.99999 -10.54207 7. BD ( 1) C 1- C 2 1.97885 -0.66754 30(v),36(v),23(g),26(g) 81(v),147(v),25(g),28(g) 148(v),82(v) 8. BD ( 1) C 1- C 6 1.97885 -0.66754 35(v),28(v),22(g),34(g) 125(v),59(v),25(g),36(g) 60(v),126(v) 9. BD ( 2) C 1- C 6 1.66430 -0.29077 32(v),27(v),61(v),127(v) 10. BD ( 1) C 1- H 12 1.98123 -0.55148 26(v),34(v),59(v),147(v) 28(v),36(v) 11. BD ( 1) C 2- C 3 1.97891 -0.66763 25(v),33(v),22(g),29(g) 37(v),103(v),28(g),30(g) 38(v),104(v) 12. BD ( 2) C 2- C 3 1.66428 -0.29075 24(v),32(v),39(v),105(v) 13. BD ( 1) C 2- H 11 1.98123 -0.55146 23(v),29(v),81(v),37(v) 25(v),30(v),26(g) 14. BD ( 1) C 3- C 4 1.97885 -0.66754 28(v),35(v),31(g),26(g) 59(v),125(v),33(g),30(g) 126(v),60(v) 15. BD ( 1) C 3- H 10 1.98123 -0.55146 31(v),22(v),59(v),103(v) 33(v),28(v),26(g) 16. BD ( 1) C 4- C 5 1.97885 -0.66754 36(v),30(v),29(g),34(g) 147(v),81(v),33(g),35(g) 82(v),148(v) 17. BD ( 2) C 4- C 5 1.66430 -0.29077 24(v),27(v),83(v),149(v) 18. BD ( 1) C 4- H 9 1.98123 -0.55148 26(v),34(v),81(v),125(v) 30(v),35(v) 19. BD ( 1) C 5- C 6 1.97891 -0.66763 25(v),33(v),23(g),31(g) 37(v),103(v),35(g),36(g) 38(v),104(v) 20. BD ( 1) C 5- H 8 1.98123 -0.55146 29(v),23(v),147(v),103(v) 33(v),36(v),34(g) 21. BD ( 1) C 6- H 7 1.98123 -0.55146 22(v),31(v),125(v),37(v) 25(v),35(v),34(g) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.01606 0.63718 23. BD*( 1) C 1- C 6 0.01606 0.63718 24. BD*( 2) C 1- C 6 0.33264 0.06485 25. BD*( 1) C 1- H 12 0.01403 0.50299 26. BD*( 1) C 2- C 3 0.01609 0.63751 27. BD*( 2) C 2- C 3 0.33266 0.06486 28. BD*( 1) C 2- H 11 0.01413 0.50300 29. BD*( 1) C 3- C 4 0.01606 0.63718 30. BD*( 1) C 3- H 10 0.01413 0.50300 31. BD*( 1) C 4- C 5 0.01606 0.63718 32. BD*( 2) C 4- C 5 0.33264 0.06485 33. BD*( 1) C 4- H 9 0.01403 0.50299 34. BD*( 1) C 5- C 6 0.01609 0.63751 35. BD*( 1) C 5- H 8 0.01413 0.50300 36. BD*( 1) C 6- H 7 0.01413 0.50300 37. RY ( 1) C 1 0.00618 1.38742 38. RY ( 2) C 1 0.00145 1.49068 39. RY ( 3) C 1 0.00103 0.40198 40. RY ( 4) C 1 0.00057 1.80224 41. RY ( 5) C 1 0.00042 2.53017 42. RY ( 6) C 1 0.00033 2.44831 43. RY ( 7) C 1 0.00008 2.19167 44. RY ( 8) C 1 0.00004 5.31744 45. RY ( 9) C 1 0.00004 1.76650 46. RY (10) C 1 0.00001 3.13409 47. RY (11) C 1 0.00001 2.70177 48. RY (12) C 1 0.00000 0.54143 49. RY (13) C 1 0.00000 2.81204 50. RY (14) C 1 0.00000 2.76967 51. RY (15) C 1 0.00000 5.14008 52. RY (16) C 1 0.00000 2.00004 53. RY (17) C 1 0.00000 1.24466 54. RY (18) C 1 0.00000 3.14793 55. RY (19) C 1 0.00000 1.53089 56. RY (20) C 1 0.00000 7.60439 57. RY (21) C 1 0.00000 8.41697 58. RY (22) C 1 0.00000 2.73312 59. RY ( 1) C 2 0.00625 1.37284 60. RY ( 2) C 2 0.00150 1.43510 61. RY ( 3) C 2 0.00104 0.39711 62. RY ( 4) C 2 0.00057 1.80724 63. RY ( 5) C 2 0.00042 2.50945 64. RY ( 6) C 2 0.00035 2.49125 65. RY ( 7) C 2 0.00008 2.36189 66. RY ( 8) C 2 0.00004 4.88009 67. RY ( 9) C 2 0.00003 1.88693 68. RY (10) C 2 0.00001 3.16493 69. RY (11) C 2 0.00001 2.77705 70. RY (12) C 2 0.00000 0.52730 71. RY (13) C 2 0.00000 2.82639 72. RY (14) C 2 0.00000 5.35271 73. RY (15) C 2 0.00000 8.26132 74. RY (16) C 2 0.00000 2.05611 75. RY (17) C 2 0.00000 1.92437 76. RY (18) C 2 0.00000 7.40389 77. RY (19) C 2 0.00000 2.40437 78. RY (20) C 2 0.00000 2.73693 79. RY (21) C 2 0.00000 1.62313 80. RY (22) C 2 0.00000 2.72703 81. RY ( 1) C 3 0.00625 1.37284 82. RY ( 2) C 3 0.00150 1.43510 83. RY ( 3) C 3 0.00104 0.39711 84. RY ( 4) C 3 0.00057 1.80724 85. RY ( 5) C 3 0.00042 2.50945 86. RY ( 6) C 3 0.00035 2.49125 87. RY ( 7) C 3 0.00008 2.36189 88. RY ( 8) C 3 0.00004 4.88009 89. RY ( 9) C 3 0.00003 1.88693 90. RY (10) C 3 0.00001 3.16493 91. RY (11) C 3 0.00001 2.77705 92. RY (12) C 3 0.00000 0.52730 93. RY (13) C 3 0.00000 2.82639 94. RY (14) C 3 0.00000 5.35293 95. RY (15) C 3 0.00000 8.26053 96. RY (16) C 3 0.00000 2.05611 97. RY (17) C 3 0.00000 1.92437 98. RY (18) C 3 0.00000 7.40430 99. RY (19) C 3 0.00000 2.40437 100. RY (20) C 3 0.00000 2.73684 101. RY (21) C 3 0.00000 1.62340 102. RY (22) C 3 0.00000 2.72702 103. RY ( 1) C 4 0.00618 1.38742 104. RY ( 2) C 4 0.00145 1.49068 105. RY ( 3) C 4 0.00103 0.40198 106. RY ( 4) C 4 0.00057 1.80224 107. RY ( 5) C 4 0.00042 2.53017 108. RY ( 6) C 4 0.00033 2.44831 109. RY ( 7) C 4 0.00008 2.19167 110. RY ( 8) C 4 0.00004 5.31744 111. RY ( 9) C 4 0.00004 1.76650 112. RY (10) C 4 0.00001 3.13409 113. RY (11) C 4 0.00001 2.70177 114. RY (12) C 4 0.00000 0.54143 115. RY (13) C 4 0.00000 2.81204 116. RY (14) C 4 0.00000 2.76967 117. RY (15) C 4 0.00000 5.13990 118. RY (16) C 4 0.00000 2.00004 119. RY (17) C 4 0.00000 1.24466 120. RY (18) C 4 0.00000 3.14793 121. RY (19) C 4 0.00000 1.53081 122. RY (20) C 4 0.00000 7.60497 123. RY (21) C 4 0.00000 8.41663 124. RY (22) C 4 0.00000 2.73313 125. RY ( 1) C 5 0.00625 1.37284 126. RY ( 2) C 5 0.00150 1.43510 127. RY ( 3) C 5 0.00104 0.39819 128. RY ( 4) C 5 0.00057 1.80724 129. RY ( 5) C 5 0.00042 2.50838 130. RY ( 6) C 5 0.00035 2.49125 131. RY ( 7) C 5 0.00008 2.36189 132. RY ( 8) C 5 0.00004 4.88009 133. RY ( 9) C 5 0.00003 1.88693 134. RY (10) C 5 0.00001 3.16493 135. RY (11) C 5 0.00001 2.77705 136. RY (12) C 5 0.00000 0.52715 137. RY (13) C 5 0.00000 2.82642 138. RY (14) C 5 0.00000 7.40456 139. RY (15) C 5 0.00000 8.26063 140. RY (16) C 5 0.00000 2.05579 141. RY (17) C 5 0.00000 1.92409 142. RY (18) C 5 0.00000 5.35277 143. RY (19) C 5 0.00000 2.40508 144. RY (20) C 5 0.00000 2.73690 145. RY (21) C 5 0.00000 1.62311 146. RY (22) C 5 0.00000 2.72703 147. RY ( 1) C 6 0.00625 1.37284 148. RY ( 2) C 6 0.00150 1.43510 149. RY ( 3) C 6 0.00104 0.39819 150. RY ( 4) C 6 0.00057 1.80724 151. RY ( 5) C 6 0.00042 2.50838 152. RY ( 6) C 6 0.00035 2.49125 153. RY ( 7) C 6 0.00008 2.36189 154. RY ( 8) C 6 0.00004 4.88009 155. RY ( 9) C 6 0.00003 1.88693 156. RY (10) C 6 0.00001 3.16493 157. RY (11) C 6 0.00001 2.77705 158. RY (12) C 6 0.00000 0.52715 159. RY (13) C 6 0.00000 2.82642 160. RY (14) C 6 0.00000 7.40494 161. RY (15) C 6 0.00000 8.26045 162. RY (16) C 6 0.00000 2.05579 163. RY (17) C 6 0.00000 1.92409 164. RY (18) C 6 0.00000 5.35265 165. RY (19) C 6 0.00000 2.40508 166. RY (20) C 6 0.00000 2.73700 167. RY (21) C 6 0.00000 1.62294 168. RY (22) C 6 0.00000 2.72704 169. RY ( 1) H 7 0.00070 1.26872 170. RY ( 2) H 7 0.00013 2.40013 171. RY ( 3) H 7 0.00008 2.30987 172. RY ( 4) H 7 0.00008 1.85130 173. RY ( 5) H 7 0.00002 2.18240 174. RY ( 1) H 8 0.00070 1.26872 175. RY ( 2) H 8 0.00013 2.40013 176. RY ( 3) H 8 0.00008 2.30987 177. RY ( 4) H 8 0.00008 1.85130 178. RY ( 5) H 8 0.00002 2.18240 179. RY ( 1) H 9 0.00075 1.25580 180. RY ( 2) H 9 0.00013 2.39101 181. RY ( 3) H 9 0.00007 1.83786 182. RY ( 4) H 9 0.00007 2.28846 183. RY ( 5) H 9 0.00001 2.14480 184. RY ( 1) H 10 0.00070 1.26872 185. RY ( 2) H 10 0.00013 2.40013 186. RY ( 3) H 10 0.00008 2.30987 187. RY ( 4) H 10 0.00008 1.85130 188. RY ( 5) H 10 0.00002 2.18240 189. RY ( 1) H 11 0.00070 1.26872 190. RY ( 2) H 11 0.00013 2.40013 191. RY ( 3) H 11 0.00008 2.30987 192. RY ( 4) H 11 0.00008 1.85130 193. RY ( 5) H 11 0.00002 2.18240 194. RY ( 1) H 12 0.00075 1.25580 195. RY ( 2) H 12 0.00013 2.39101 196. RY ( 3) H 12 0.00007 1.83786 197. RY ( 4) H 12 0.00007 2.28846 198. RY ( 5) H 12 0.00001 2.14480 ------------------------------- Total Lewis 40.75344 ( 97.0320%) Valence non-Lewis 1.17893 ( 2.8070%) Rydberg non-Lewis 0.06762 ( 0.1610%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2686375 words of 99870006 available 32 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 32 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.24656, f(w)=0.97521 converged after 31 iterations Reference 2: rho*=1.24656, f(w)=0.97521 converged after 31 iterations Multi-ref( 2): D(W)=0.04394, F(W)=0.39437 converged after 214 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.24656 0.05851 0.97521 0.98476 0.98476 2 0.50000 1.24656 0.05851 0.97521 0.98476 0.98476 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 38.05 2* 38.05 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 2.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 4 2.23 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 5 2.23 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 6 2.23 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 7 2.23 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 8 2.23 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 9 0.21 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 10 0.21 C 1- C 6, ( C 1- H 12), ( C 5- C 6), C 5 11 0.21 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 12 0.21 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 13 0.21 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 14 0.21 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 15 0.21 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 1 16 0.21 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 17 0.21 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 18 0.21 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 19 0.21 C 1- C 2, ( C 1- C 6), ( C 2- H 11), ( C 4- C 5), C 5- C 6, C 4 20 0.21 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 1 21 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, C 2 22 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 6 23 0.21 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), C 1 24 0.21 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 25 0.20 C 1- C 2, ( C 1- C 6), ( C 2- H 11), C 6 26 0.20 C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5 27 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 3 28 0.20 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 29 0.20 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 30 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 31 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- H 8), C 3 32 0.20 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 33 0.20 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 34 0.20 ( C 2- C 3), C 3- C 4, ( C 4- H 9), H 9 35 0.20 C 1- C 6, ( C 1- H 12), ( C 5- C 6), H 12 36 0.20 C 4- C 5, ( C 4- H 9), ( C 5- C 6), H 9 37 0.20 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 12), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, H 12 38 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 9), C 5- C 6, H 9 39 0.20 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), H 12 40 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), H 9 41 0.20 ( C 1- C 2), C 2- C 3, ( C 3- H 10), H 10 42 0.20 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 43 0.20 ( C 1- C 6), C 5- C 6, ( C 5- H 8), H 8 44 0.20 C 1- C 2, ( C 1- C 6), ( C 2- H 11), H 11 45 0.20 C 2- C 3, ( C 2- H 11), ( C 3- C 4), H 11 46 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 8), H 8 47 0.20 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 48 0.20 C 3- C 4, ( C 3- H 10), ( C 4- C 5), H 10 49 0.20 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, H 10 50 0.20 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 51 0.20 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 8), H 8 52 0.20 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 11), C 3- C 4, ( C 4- C 5), C 5- C 6, H 11 53 0.20 C 1- C 2, ( C 1- C 6), ( C 2- H 11), ( C 4- C 5), C 5- C 6, H 11 54 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- H 8), H 8 55 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 56 0.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, H 10 57-88 0.77 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0327 1.4755 0.0000 0.0000 0.0000 1.4755 0.0000 0.0000 0.0000 c --- 1.4413 0.0000 0.0000 0.0000 1.4413 0.0000 0.0000 0.0000 i --- 0.0342 0.0000 0.0000 0.0000 0.0342 0.0000 0.0000 0.0000 2. C t 1.4755 0.0329 1.4753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4413 --- 1.4417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0342 --- 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4753 0.0329 1.4755 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4417 --- 1.4413 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0336 --- 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4755 0.0327 1.4755 0.0000 0.0000 0.0000 0.9836 c 0.0000 0.0000 1.4413 --- 1.4413 0.0000 0.0000 0.0000 0.7738 i 0.0000 0.0000 0.0342 --- 0.0342 0.0000 0.0000 0.0000 0.2098 5. C t 0.0000 0.0000 0.0000 1.4755 0.0329 1.4753 0.0000 0.9834 0.0000 c 0.0000 0.0000 0.0000 1.4413 --- 1.4417 0.0000 0.7729 0.0000 i 0.0000 0.0000 0.0000 0.0342 --- 0.0336 0.0000 0.2105 0.0000 6. C t 1.4755 0.0000 0.0000 0.0000 1.4753 0.0329 0.9834 0.0000 0.0000 c 1.4413 0.0000 0.0000 0.0000 1.4417 --- 0.7729 0.0000 0.0000 i 0.0342 0.0000 0.0000 0.0000 0.0336 --- 0.2105 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0084 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7729 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2105 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0084 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7729 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2105 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0081 c 0.0000 0.0000 0.0000 0.7738 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2098 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 ---- ------ ------ ------ 1. C t 0.0000 0.0000 0.9836 c 0.0000 0.0000 0.7738 i 0.0000 0.0000 0.2098 2. C t 0.0000 0.9834 0.0000 c 0.0000 0.7729 0.0000 i 0.0000 0.2105 0.0000 3. C t 0.9834 0.0000 0.0000 c 0.7729 0.0000 0.0000 i 0.2105 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0084 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0084 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0081 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9346 3.6564 0.2782 2. C 3.9342 3.6559 0.2783 3. C 3.9342 3.6559 0.2783 4. C 3.9346 3.6564 0.2782 5. C 3.9342 3.6559 0.2783 6. C 3.9342 3.6559 0.2783 7. H 0.9834 0.7729 0.2105 8. H 0.9834 0.7729 0.2105 9. H 0.9836 0.7738 0.2098 10. H 0.9834 0.7729 0.2105 11. H 0.9834 0.7729 0.2105 12. H 0.9836 0.7738 0.2098 $NRTSTR STR ! Wgt = 38.05% BOND S 1 2 D 1 6 S 1 12 D 2 3 S 2 11 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 8 S 6 7 END END STR ! Wgt = 38.05% BOND D 1 2 S 1 6 S 1 12 S 2 3 S 2 11 D 3 4 S 3 10 S 4 5 S 4 9 D 5 6 S 5 8 S 6 7 END END $END Maximum scratch memory used by NBO was 2896932 words Maximum scratch memory used by G09NBO was 218337 words Read Unf file /scratch/webmo-13362/124692/Gau-3716.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Benzene NAtoms= 12 NBasis= 198 NBsUse= 198 ICharg= 0 Multip= 1 NE= 42 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 12 LenBuf= 4000 N= 12 0 0 0 0 Recovered energy= -232.206188815 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RM062X\6-311+G(2d,p)\C6H6\ZDANOVSKAIA\30-May-2 017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conn ectivity\\Benzene\\0,1\C\C,1,1.389097865\C,2,1.389098,1,120.0000032\C, 3,1.389097865,2,120.0000032,1,0.,0\C,4,1.389097865,3,119.9999936,2,0., 0\C,1,1.389097865,2,119.9999936,3,0.,0\H,6,1.082581555,1,119.9999832,2 ,180.,0\H,5,1.082581555,4,119.9999832,3,180.,0\H,4,1.082581,5,120.0000 032,6,180.,0\H,3,1.082581555,4,119.9999832,5,180.,0\H,2,1.082581555,3, 120.0000136,4,180.,0\H,1,1.082581,2,120.0000032,3,180.,0\\Version=EM64 L-G09RevD.01\State=1-A1G\HF=-232.2061888\RMSD=6.495e-10\Dipole=0.,0.,0 .\Quadrupole=2.1345096,-4.2690193,2.1345096,0.,0.,0.\PG=D06H [3C2'(H1C 1.C1H1)]\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 1 minutes 35.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 30 15:30:13 2017.