Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200507/Gau-16383.inp" -scrdir="/scratch/webmo-13362/200507/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16384. 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 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39285 B2 1.39285 B3 1.39285 B4 1.39285 B5 1.39285 B6 1.0859 B7 1.0859 B8 1.0859 B9 1.0859 B10 1.0859 B11 1.0859 A1 120. A2 120. A3 120. A4 120. A5 120.00003 A6 119.99997 A7 120. A8 120.00003 A9 120.00003 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 1.392846 3 6 0 1.206240 0.000000 2.089269 4 6 0 2.412480 0.000000 1.392846 5 6 0 2.412480 0.000000 0.000000 6 6 0 1.206240 0.000000 -0.696423 7 1 0 1.206241 0.000000 -1.782324 8 1 0 3.352898 0.000000 -0.542951 9 1 0 3.352898 0.000000 1.935797 10 1 0 1.206240 0.000000 3.175170 11 1 0 -0.940417 0.000000 1.935797 12 1 0 -0.940418 0.000000 -0.542951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392846 0.000000 3 C 2.412480 1.392846 0.000000 4 C 2.785692 2.412480 1.392846 0.000000 5 C 2.412480 2.785692 2.412480 1.392846 0.000000 6 C 1.392846 2.412480 2.785692 2.412480 1.392846 7 H 2.152137 3.396575 3.871593 3.396574 2.152137 8 H 3.396574 3.871593 3.396575 2.152137 1.085901 9 H 3.871593 3.396575 2.152137 1.085901 2.152137 10 H 3.396574 2.152137 1.085901 2.152137 3.396575 11 H 2.152137 1.085901 2.152137 3.396574 3.871593 12 H 1.085901 2.152137 3.396575 3.871593 3.396575 6 7 8 9 10 6 C 0.000000 7 H 1.085901 0.000000 8 H 2.152137 2.478746 0.000000 9 H 3.396575 4.293315 2.478747 0.000000 10 H 3.871593 4.957494 4.293316 2.478747 0.000000 11 H 3.396575 4.293316 4.957494 4.293315 2.478746 12 H 2.152137 2.478747 4.293315 4.957494 4.293315 11 12 11 H 0.000000 12 H 2.478747 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 1.392846 0.000000 2 6 0 -1.206240 0.696423 0.000000 3 6 0 -1.206240 -0.696423 0.000000 4 6 0 0.000000 -1.392846 0.000000 5 6 0 1.206240 -0.696423 0.000000 6 6 0 1.206240 0.696423 0.000000 7 1 0 2.146658 1.239373 0.000000 8 1 0 2.146658 -1.239373 0.000000 9 1 0 0.000000 -2.478747 0.000000 10 1 0 -2.146658 -1.239373 0.000000 11 1 0 -2.146658 1.239373 0.000000 12 1 0 0.000000 2.478747 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7158247 5.7158247 2.8579124 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 23 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 23 symmetry adapted basis functions of B2U symmetry. There are 16 symmetry adapted basis functions of B3U symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.6850763471 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.30D-04 NBF= 23 16 5 7 5 7 23 16 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 23 16 5 7 5 7 23 16 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2U) (A1G) (A2G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1G) (B1U) (A2U) (E2U) (E2U) (E2G) (E2G) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=15740832. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -232.136450482 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (A1G) (B1U) (A2G) (A1G) (E1G) (E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (E1U) (E1U) (A1G) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (E1U) (E1U) (E1G) (E1G) (B2G) (E2G) (E2G) (A1U) (E2G) (E2G) (E1U) (E1U) (B1U) (A2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.54793 -10.54757 -10.54757 -10.54679 -10.54679 Alpha occ. eigenvalues -- -10.54642 -0.95191 -0.83587 -0.83587 -0.67934 Alpha occ. eigenvalues -- -0.67934 -0.59441 -0.52906 -0.50401 -0.48236 Alpha occ. eigenvalues -- -0.48236 -0.43048 -0.39663 -0.39663 -0.29919 Alpha occ. eigenvalues -- -0.29919 Alpha virt. eigenvalues -- 0.04005 0.04005 0.13594 0.19367 0.19367 Alpha virt. eigenvalues -- 0.21842 0.23037 0.23037 0.24105 0.34716 Alpha virt. eigenvalues -- 0.34716 0.36320 0.36320 0.51702 0.57928 Alpha virt. eigenvalues -- 0.59403 0.60914 0.61935 0.63575 0.65584 Alpha virt. eigenvalues -- 0.65584 0.65976 0.65976 0.67749 0.67749 Alpha virt. eigenvalues -- 0.72457 0.72457 0.80234 0.91062 0.91062 Alpha virt. eigenvalues -- 0.91531 0.92623 0.92623 0.99121 0.99121 Alpha virt. eigenvalues -- 1.00356 1.02090 1.12122 1.12122 1.18621 Alpha virt. eigenvalues -- 1.18621 1.24599 1.31636 1.44452 1.47816 Alpha virt. eigenvalues -- 1.47816 1.54230 1.54230 1.56783 1.56783 Alpha virt. eigenvalues -- 1.79458 1.83824 1.91419 1.93050 2.03735 Alpha virt. eigenvalues -- 2.03735 2.11465 2.11465 2.19224 2.19224 Alpha virt. eigenvalues -- 2.19280 2.19280 2.34229 2.34229 2.36593 Alpha virt. eigenvalues -- 2.57603 2.57603 2.68418 2.74466 2.74466 Alpha virt. eigenvalues -- 2.74989 2.74989 2.78804 3.04163 3.43053 Alpha virt. eigenvalues -- 4.11644 4.15045 4.15045 4.36213 4.36213 Alpha virt. eigenvalues -- 4.69753 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.54793 -10.54757 -10.54757 -10.54679 -10.54679 1 1 C 1S 0.40557 0.00000 0.57371 0.00000 0.57396 2 2S 0.01667 0.00000 0.02396 0.00000 0.02427 3 2PX 0.00000 0.00018 0.00000 0.00009 0.00000 4 2PY 0.00007 0.00000 -0.00009 0.00000 -0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00225 0.00000 -0.00536 0.00000 -0.01098 7 3PX 0.00000 -0.00150 0.00000 -0.00143 0.00000 8 3PY -0.00033 0.00000 0.00037 0.00000 0.00249 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00321 0.00000 -0.00439 0.00000 -0.00387 11 4YY -0.00314 0.00000 -0.00436 0.00000 -0.00410 12 4ZZ -0.00314 0.00000 -0.00426 0.00000 -0.00410 13 4XY 0.00000 -0.00005 0.00000 -0.00011 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40557 0.49685 0.28685 0.49707 -0.28698 17 2S 0.01667 0.02075 0.01198 0.02102 -0.01214 18 2PX -0.00006 0.00011 -0.00004 0.00015 -0.00014 19 2PY 0.00004 0.00004 -0.00016 -0.00014 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00225 -0.00464 -0.00268 -0.00951 0.00549 22 3PX 0.00029 -0.00065 0.00049 -0.00151 0.00170 23 3PY -0.00017 -0.00049 0.00122 0.00170 0.00045 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00315 -0.00376 -0.00222 -0.00354 0.00195 26 4YY -0.00319 -0.00382 -0.00216 -0.00336 0.00204 27 4ZZ -0.00314 -0.00369 -0.00213 -0.00355 0.00205 28 4XY -0.00004 0.00000 -0.00003 0.00008 -0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 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0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00004 0.00000 -0.00172 0.00000 0.00000 77 2S 0.01069 0.00000 0.02415 0.00000 -0.00053 78 2PX 0.00000 0.00417 0.00000 0.00000 0.00000 79 2PY 0.02949 0.00000 0.01878 0.00000 -0.00129 80 2PZ 0.00000 0.00000 0.00000 0.03208 0.00000 81 3S 0.00543 0.00000 0.01790 0.00000 -0.00159 82 3PX 0.00000 0.00483 0.00000 0.00000 0.00000 83 3PY 0.01790 0.00000 0.00288 0.00000 -0.00165 84 3PZ 0.00000 0.00000 0.00000 0.05350 0.00000 85 4XX -0.00159 0.00000 -0.00165 0.00000 0.00002 86 4YY 0.00286 0.00000 0.00096 0.00000 -0.00001 87 4ZZ -0.00063 0.00000 -0.00061 0.00000 0.00000 88 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00140 0.00000 91 7 H 1S -0.00299 -0.00087 -0.00219 0.00000 0.00000 92 2S -0.00947 -0.00266 -0.00910 0.00000 0.00015 93 8 H 1S 0.03888 0.04172 0.01391 0.00000 0.00375 94 2S 0.02406 0.03527 0.01176 0.00000 0.00343 95 9 H 1S -0.00299 -0.00063 -0.00243 0.00000 -0.00003 96 2S -0.00947 -0.00320 -0.00855 0.00000 -0.00058 97 10 H 1S 0.00007 0.00018 0.00004 0.00000 0.00000 98 2S 0.00091 0.00212 0.00033 0.00000 -0.00002 99 11 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 100 2S 0.00023 0.00017 0.00006 0.00000 0.00000 101 12 H 1S 0.00007 -0.00004 0.00025 0.00000 0.00000 102 2S 0.00091 -0.00026 0.00272 0.00000 -0.00001 71 72 73 74 75 71 4YY 0.00080 72 4ZZ 0.00002 0.00065 73 4XY 0.00000 0.00000 0.00135 74 4XZ 0.00000 0.00000 0.00000 0.00036 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 76 6 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 77 2S 0.00314 -0.00033 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00211 0.00000 0.00000 79 2PY 0.00255 -0.00071 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 81 3S 0.00286 -0.00063 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 83 3PY 0.00096 -0.00061 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00140 85 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00004 -0.00005 0.00000 0.00000 0.00000 87 4ZZ -0.00005 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00031 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 7 H 1S 0.00001 0.00000 0.00008 0.00000 0.00000 92 2S -0.00020 0.00006 0.00032 0.00000 0.00000 93 8 H 1S -0.00049 -0.00052 0.00317 0.00000 0.00000 94 2S -0.00089 -0.00041 0.00064 0.00000 0.00000 95 9 H 1S 0.00008 0.00000 0.00005 0.00000 0.00000 96 2S 0.00075 0.00006 0.00010 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05549 77 2S -0.01630 0.31664 78 2PX 0.00000 0.00000 0.41365 79 2PY 0.00000 0.00000 0.00000 0.41313 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31997 81 3S -0.02957 0.19734 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.08456 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.08047 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12750 85 4XX -0.00131 0.00237 0.00000 0.00000 0.00000 86 4YY -0.00115 -0.00004 0.00000 0.00000 0.00000 87 4ZZ -0.00062 -0.00944 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00196 0.03073 0.07325 0.02442 0.00000 92 2S -0.00124 0.01182 0.04359 0.01453 0.00000 93 8 H 1S 0.00000 -0.00019 -0.00014 -0.00060 0.00000 94 2S 0.00019 -0.00264 -0.00205 -0.00762 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00013 0.00002 0.00046 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00045 0.00003 0.00000 101 12 H 1S 0.00000 -0.00019 -0.00023 -0.00050 0.00000 102 2S 0.00019 -0.00264 -0.00280 -0.00688 0.00000 81 82 83 84 85 81 3S 0.20408 82 3PX 0.00000 0.05842 83 3PY 0.00000 0.00000 0.05323 84 3PZ 0.00000 0.00000 0.00000 0.15807 85 4XX 0.00277 0.00000 0.00000 0.00000 0.00120 86 4YY -0.00021 0.00000 0.00000 0.00000 -0.00019 87 4ZZ -0.00593 0.00000 0.00000 0.00000 -0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03888 0.04172 0.01391 0.00000 0.00375 92 2S 0.02406 0.03527 0.01176 0.00000 0.00343 93 8 H 1S -0.00299 -0.00087 -0.00219 0.00000 0.00000 94 2S -0.00947 -0.00266 -0.00910 0.00000 0.00015 95 9 H 1S 0.00007 -0.00004 0.00025 0.00000 0.00000 96 2S 0.00091 -0.00026 0.00272 0.00000 -0.00001 97 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 98 2S 0.00023 0.00017 0.00006 0.00000 0.00000 99 11 H 1S 0.00007 0.00018 0.00004 0.00000 0.00000 100 2S 0.00091 0.00212 0.00033 0.00000 -0.00002 101 12 H 1S -0.00299 -0.00063 -0.00243 0.00000 -0.00003 102 2S -0.00947 -0.00320 -0.00855 0.00000 -0.00058 86 87 88 89 90 86 4YY 0.00080 87 4ZZ 0.00002 0.00065 88 4XY 0.00000 0.00000 0.00135 89 4XZ 0.00000 0.00000 0.00000 0.00036 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 91 7 H 1S -0.00049 -0.00052 0.00317 0.00000 0.00000 92 2S -0.00089 -0.00041 0.00064 0.00000 0.00000 93 8 H 1S 0.00001 0.00000 0.00008 0.00000 0.00000 94 2S -0.00020 0.00006 0.00032 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00008 0.00000 0.00005 0.00000 0.00000 102 2S 0.00075 0.00006 0.00010 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21292 92 2S 0.10264 0.13096 93 8 H 1S -0.00001 -0.00074 0.21292 94 2S -0.00074 -0.00336 0.10264 0.13096 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00074 0.21292 96 2S 0.00000 -0.00015 -0.00074 -0.00336 0.10264 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00015 -0.00074 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00074 0.00000 0.00000 0.00000 102 2S -0.00074 -0.00336 0.00000 -0.00015 0.00000 96 97 98 99 100 96 2S 0.13096 97 10 H 1S -0.00074 0.21292 98 2S -0.00336 0.10264 0.13096 99 11 H 1S 0.00000 -0.00001 -0.00074 0.21292 100 2S -0.00015 -0.00074 -0.00336 0.10264 0.13096 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00074 102 2S 0.00001 0.00000 -0.00015 -0.00074 -0.00336 101 102 101 12 H 1S 0.21292 102 2S 0.10264 0.13096 Gross orbital populations: 1 1 1 C 1S 1.99352 2 2S 0.69508 3 2PX 0.75441 4 2PY 0.74286 5 2PZ 0.55400 6 3S 0.50827 7 3PX 0.17970 8 3PY 0.27830 9 3PZ 0.43785 10 4XX 0.00364 11 4YY 0.01756 12 4ZZ -0.02074 13 4XY 0.00961 14 4XZ 0.00614 15 4YZ 0.00201 16 2 C 1S 1.99352 17 2S 0.69508 18 2PX 0.74574 19 2PY 0.75152 20 2PZ 0.55400 21 3S 0.50827 22 3PX 0.25365 23 3PY 0.20435 24 3PZ 0.43785 25 4XX 0.01252 26 4YY 0.00557 27 4ZZ -0.02074 28 4XY 0.01272 29 4XZ 0.00304 30 4YZ 0.00511 31 3 C 1S 1.99352 32 2S 0.69508 33 2PX 0.74574 34 2PY 0.75152 35 2PZ 0.55400 36 3S 0.50827 37 3PX 0.25365 38 3PY 0.20435 39 3PZ 0.43785 40 4XX 0.01252 41 4YY 0.00557 42 4ZZ -0.02074 43 4XY 0.01272 44 4XZ 0.00304 45 4YZ 0.00511 46 4 C 1S 1.99352 47 2S 0.69508 48 2PX 0.75441 49 2PY 0.74286 50 2PZ 0.55400 51 3S 0.50827 52 3PX 0.17970 53 3PY 0.27830 54 3PZ 0.43785 55 4XX 0.00364 56 4YY 0.01756 57 4ZZ -0.02074 58 4XY 0.00961 59 4XZ 0.00614 60 4YZ 0.00201 61 5 C 1S 1.99352 62 2S 0.69508 63 2PX 0.74574 64 2PY 0.75152 65 2PZ 0.55400 66 3S 0.50827 67 3PX 0.25365 68 3PY 0.20435 69 3PZ 0.43785 70 4XX 0.01252 71 4YY 0.00557 72 4ZZ -0.02074 73 4XY 0.01272 74 4XZ 0.00304 75 4YZ 0.00511 76 6 C 1S 1.99352 77 2S 0.69508 78 2PX 0.74574 79 2PY 0.75152 80 2PZ 0.55400 81 3S 0.50827 82 3PX 0.25365 83 3PY 0.20435 84 3PZ 0.43785 85 4XX 0.01252 86 4YY 0.00557 87 4ZZ -0.02074 88 4XY 0.01272 89 4XZ 0.00304 90 4YZ 0.00511 91 7 H 1S 0.52776 92 2S 0.31004 93 8 H 1S 0.52776 94 2S 0.31004 95 9 H 1S 0.52776 96 2S 0.31004 97 10 H 1S 0.52776 98 2S 0.31004 99 11 H 1S 0.52776 100 2S 0.31004 101 12 H 1S 0.52776 102 2S 0.31004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858113 0.561221 -0.038242 -0.040472 -0.038242 0.561221 2 C 0.561221 4.858113 0.561221 -0.038242 -0.040472 -0.038242 3 C -0.038242 0.561221 4.858113 0.561221 -0.038242 -0.040472 4 C -0.040472 -0.038242 0.561221 4.858113 0.561221 -0.038242 5 C -0.038242 -0.040472 -0.038242 0.561221 4.858113 0.561221 6 C 0.561221 -0.038242 -0.040472 -0.038242 0.561221 4.858113 7 H -0.039887 0.004234 0.000482 0.004234 -0.039887 0.369428 8 H 0.004234 0.000482 0.004234 -0.039887 0.369428 -0.039887 9 H 0.000482 0.004234 -0.039887 0.369428 -0.039887 0.004234 10 H 0.004234 -0.039887 0.369428 -0.039887 0.004234 0.000482 11 H -0.039887 0.369428 -0.039887 0.004234 0.000482 0.004234 12 H 0.369428 -0.039887 0.004234 0.000482 0.004234 -0.039887 7 8 9 10 11 12 1 C -0.039887 0.004234 0.000482 0.004234 -0.039887 0.369428 2 C 0.004234 0.000482 0.004234 -0.039887 0.369428 -0.039887 3 C 0.000482 0.004234 -0.039887 0.369428 -0.039887 0.004234 4 C 0.004234 -0.039887 0.369428 -0.039887 0.004234 0.000482 5 C -0.039887 0.369428 -0.039887 0.004234 0.000482 0.004234 6 C 0.369428 -0.039887 0.004234 0.000482 0.004234 -0.039887 7 H 0.549163 -0.004839 -0.000153 0.000014 -0.000153 -0.004839 8 H -0.004839 0.549163 -0.004839 -0.000153 0.000014 -0.000153 9 H -0.000153 -0.004839 0.549163 -0.004839 -0.000153 0.000014 10 H 0.000014 -0.000153 -0.004839 0.549163 -0.004839 -0.000153 11 H -0.000153 0.000014 -0.000153 -0.004839 0.549163 -0.004839 12 H -0.004839 -0.000153 0.000014 -0.000153 -0.004839 0.549163 Mulliken charges: 1 1 C -0.162202 2 C -0.162202 3 C -0.162202 4 C -0.162202 5 C -0.162202 6 C -0.162202 7 H 0.162202 8 H 0.162202 9 H 0.162202 10 H 0.162202 11 H 0.162202 12 H 0.162202 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): = 456.4527 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= -31.1912 YY= -31.1912 ZZ= -39.0321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6136 YY= 2.6136 ZZ= -5.2273 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= -265.8538 YYYY= -265.8538 ZZZZ= -40.8969 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.6179 XXZZ= -60.6723 YYZZ= -60.6723 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.036850763471D+02 E-N=-9.445865162901D+02 KE= 2.300810839282D+02 Symmetry AG KE= 7.414388274601D+01 Symmetry B1G KE= 3.752933885247D+01 Symmetry B2G KE= 2.201019426587D+00 Symmetry B3G KE= 2.201019426587D+00 Symmetry AU KE= 3.001685644722D-16 Symmetry B1U KE= 1.843011186576D+00 Symmetry B2U KE= 7.187291783387D+01 Symmetry B3U KE= 4.028989445615D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.547930 15.916647 2 (E1U)--O -10.547570 15.922707 3 (E1U)--O -10.547570 15.922707 4 (E2G)--O -10.546792 15.935003 5 (E2G)--O -10.546792 15.935003 6 (B1U)--O -10.546420 15.944633 7 (A1G)--O -0.951909 1.462553 8 (E1U)--O -0.835868 1.574935 9 (E1U)--O -0.835868 1.574935 10 (E2G)--O -0.679340 1.438131 11 (E2G)--O -0.679340 1.438131 12 (A1G)--O -0.594406 0.928072 13 (B1U)--O -0.529060 1.284199 14 (B2U)--O -0.504013 1.437321 15 (E1U)--O -0.482365 1.209985 16 (E1U)--O -0.482365 1.209985 17 (A2U)--O -0.430483 0.921506 18 (E2G)--O -0.396626 1.391535 19 (E2G)--O -0.396626 1.391535 20 (E1G)--O -0.299189 1.100510 21 (E1G)--O -0.299189 1.100510 22 (E2U)--V 0.040046 1.303434 23 (E2U)--V 0.040046 1.303434 24 (A1G)--V 0.135935 0.878404 25 (E1U)--V 0.193668 0.918290 26 (E1U)--V 0.193668 0.918290 27 (B2G)--V 0.218422 1.573839 28 (E2G)--V 0.230373 1.178118 29 (E2G)--V 0.230373 1.178118 30 (B1U)--V 0.241050 1.078662 31 (E2G)--V 0.347163 1.386064 32 (E2G)--V 0.347163 1.386064 33 (E1U)--V 0.363196 1.458952 34 (E1U)--V 0.363196 1.458952 35 (B2U)--V 0.517020 1.470335 36 (A2U)--V 0.579282 2.003853 37 (A1G)--V 0.594033 1.680487 38 (B1U)--V 0.609140 2.878541 39 (A2G)--V 0.619350 1.809074 40 (A1G)--V 0.635753 1.514340 41 (E1G)--V 0.655835 2.052170 42 (E1G)--V 0.655835 2.052170 43 (E2G)--V 0.659764 2.516536 44 (E2G)--V 0.659764 2.516536 45 (E1U)--V 0.677488 1.943847 46 (E1U)--V 0.677488 1.943847 47 (E2U)--V 0.724567 2.247010 48 (E2U)--V 0.724567 2.247010 49 (B2G)--V 0.802336 2.309320 50 (E2G)--V 0.910619 2.765461 51 (E2G)--V 0.910619 2.765461 52 (B1U)--V 0.915309 3.013872 53 (E1U)--V 0.926233 2.468393 54 (E1U)--V 0.926233 2.468393 55 (E1U)--V 0.991211 2.587441 56 (E1U)--V 0.991211 2.587441 57 (A1G)--V 1.003564 2.637724 58 (A2G)--V 1.020899 3.056990 59 (E2G)--V 1.121223 2.089396 60 (E2G)--V 1.121223 2.089396 61 (E1U)--V 1.186212 2.310722 62 (E1U)--V 1.186212 2.310722 63 (B1U)--V 1.245985 2.436536 64 (B1G)--V 1.316361 2.397999 65 (A2U)--V 1.444519 2.527619 66 (E2G)--V 1.478159 2.519507 67 (E2G)--V 1.478159 2.519507 68 (E2U)--V 1.542303 2.669780 69 (E2U)--V 1.542303 2.669780 70 (E1G)--V 1.567831 2.692281 71 (E1G)--V 1.567831 2.692281 72 (A1G)--V 1.794584 2.929305 73 (B2U)--V 1.838239 3.164321 74 (A1G)--V 1.914189 3.235342 75 (B1U)--V 1.930502 3.047193 76 (E1U)--V 2.037345 3.495720 77 (E1U)--V 2.037345 3.495720 78 (E2G)--V 2.114649 3.674695 79 (E2G)--V 2.114649 3.674695 80 (E2U)--V 2.192241 3.341358 81 (E2U)--V 2.192241 3.341358 82 (E1U)--V 2.192799 3.569741 83 (E1U)--V 2.192799 3.569741 84 (E1G)--V 2.342293 3.563557 85 (E1G)--V 2.342293 3.563557 86 (B2G)--V 2.365933 3.538908 87 (E2G)--V 2.576026 4.076943 88 (E2G)--V 2.576026 4.076943 89 (A1U)--V 2.684177 3.933816 90 (E2G)--V 2.744663 4.448870 91 (E2G)--V 2.744663 4.448870 92 (E1U)--V 2.749888 4.568069 93 (E1U)--V 2.749888 4.568069 94 (B1U)--V 2.788044 4.184780 95 (A2G)--V 3.041629 4.969555 96 (B1U)--V 3.430527 5.203746 97 (A1G)--V 4.116443 10.184931 98 (E1U)--V 4.150450 10.199593 99 (E1U)--V 4.150450 10.199593 100 (E2G)--V 4.362126 10.147281 101 (E2G)--V 4.362126 10.147281 102 (B1U)--V 4.697528 10.439425 Total kinetic energy from orbitals= 2.300810839282D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200507/Gau-16384.EIn" output file "/scratch/webmo-13362/200507/Gau-16384.EOu" message file "/scratch/webmo-13362/200507/Gau-16384.EMs" fchk file "/scratch/webmo-13362/200507/Gau-16384.EFC" mat. el file "/scratch/webmo-13362/200507/Gau-16384.EUF" Writing Wrt12E file "/scratch/webmo-13362/200507/Gau-16384.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 5253 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 1996-2017 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) 2.00000 -10.54715 2 C 1 s Val( 2s) 0.96600 -0.10056 3 C 1 s Ryd( 3s) 0.00052 1.34299 4 C 1 s Ryd( 4s) 0.00004 3.99271 5 C 1 px Val( 2p) 1.06288 0.00154 6 C 1 px Ryd( 3p) 0.00414 0.74440 7 C 1 py Val( 2p) 1.20234 -0.04917 8 C 1 py Ryd( 3p) 0.00517 1.16415 9 C 1 pz Val( 2p) 0.99846 -0.10212 10 C 1 pz Ryd( 3p) 0.00066 0.67944 11 C 1 dxy Ryd( 3d) 0.00067 2.42218 12 C 1 dxz Ryd( 3d) 0.00053 1.99210 13 C 1 dyz Ryd( 3d) 0.00035 1.84931 14 C 1 dx2y2 Ryd( 3d) 0.00094 2.39983 15 C 1 dz2 Ryd( 3d) 0.00069 2.27691 16 C 2 s Cor( 1s) 2.00000 -10.54715 17 C 2 s Val( 2s) 0.96600 -0.10056 18 C 2 s Ryd( 3s) 0.00052 1.34299 19 C 2 s Ryd( 4s) 0.00004 3.99271 20 C 2 px Val( 2p) 1.16748 -0.03649 21 C 2 px Ryd( 3p) 0.00491 1.05921 22 C 2 py Val( 2p) 1.09775 -0.01113 23 C 2 py Ryd( 3p) 0.00440 0.84934 24 C 2 pz Val( 2p) 0.99846 -0.10212 25 C 2 pz Ryd( 3p) 0.00066 0.67944 26 C 2 dxy Ryd( 3d) 0.00087 2.40542 27 C 2 dxz Ryd( 3d) 0.00040 1.88500 28 C 2 dyz Ryd( 3d) 0.00049 1.95640 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.41659 30 C 2 dz2 Ryd( 3d) 0.00069 2.27691 31 C 3 s Cor( 1s) 2.00000 -10.54715 32 C 3 s Val( 2s) 0.96600 -0.10056 33 C 3 s Ryd( 3s) 0.00052 1.34299 34 C 3 s Ryd( 4s) 0.00004 3.99271 35 C 3 px Val( 2p) 1.16748 -0.03649 36 C 3 px Ryd( 3p) 0.00491 1.05921 37 C 3 py Val( 2p) 1.09775 -0.01113 38 C 3 py Ryd( 3p) 0.00440 0.84934 39 C 3 pz Val( 2p) 0.99846 -0.10212 40 C 3 pz Ryd( 3p) 0.00066 0.67944 41 C 3 dxy Ryd( 3d) 0.00087 2.40542 42 C 3 dxz Ryd( 3d) 0.00040 1.88500 43 C 3 dyz Ryd( 3d) 0.00049 1.95640 44 C 3 dx2y2 Ryd( 3d) 0.00074 2.41659 45 C 3 dz2 Ryd( 3d) 0.00069 2.27691 46 C 4 s Cor( 1s) 2.00000 -10.54715 47 C 4 s Val( 2s) 0.96600 -0.10056 48 C 4 s Ryd( 3s) 0.00052 1.34299 49 C 4 s Ryd( 4s) 0.00004 3.99271 50 C 4 px Val( 2p) 1.06288 0.00154 51 C 4 px Ryd( 3p) 0.00414 0.74440 52 C 4 py Val( 2p) 1.20234 -0.04917 53 C 4 py Ryd( 3p) 0.00517 1.16415 54 C 4 pz Val( 2p) 0.99846 -0.10212 55 C 4 pz Ryd( 3p) 0.00066 0.67944 56 C 4 dxy Ryd( 3d) 0.00067 2.42218 57 C 4 dxz Ryd( 3d) 0.00053 1.99210 58 C 4 dyz Ryd( 3d) 0.00035 1.84931 59 C 4 dx2y2 Ryd( 3d) 0.00094 2.39983 60 C 4 dz2 Ryd( 3d) 0.00069 2.27691 61 C 5 s Cor( 1s) 2.00000 -10.54715 62 C 5 s Val( 2s) 0.96600 -0.10056 63 C 5 s Ryd( 3s) 0.00052 1.34299 64 C 5 s Ryd( 4s) 0.00004 3.99271 65 C 5 px Val( 2p) 1.16748 -0.03649 66 C 5 px Ryd( 3p) 0.00491 1.05921 67 C 5 py Val( 2p) 1.09775 -0.01113 68 C 5 py Ryd( 3p) 0.00440 0.84934 69 C 5 pz Val( 2p) 0.99846 -0.10212 70 C 5 pz Ryd( 3p) 0.00066 0.67944 71 C 5 dxy Ryd( 3d) 0.00087 2.40542 72 C 5 dxz Ryd( 3d) 0.00040 1.88500 73 C 5 dyz Ryd( 3d) 0.00049 1.95640 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.41659 75 C 5 dz2 Ryd( 3d) 0.00069 2.27691 76 C 6 s Cor( 1s) 2.00000 -10.54715 77 C 6 s Val( 2s) 0.96600 -0.10056 78 C 6 s Ryd( 3s) 0.00052 1.34299 79 C 6 s Ryd( 4s) 0.00004 3.99271 80 C 6 px Val( 2p) 1.16748 -0.03649 81 C 6 px Ryd( 3p) 0.00491 1.05921 82 C 6 py Val( 2p) 1.09775 -0.01113 83 C 6 py Ryd( 3p) 0.00440 0.84934 84 C 6 pz Val( 2p) 0.99846 -0.10212 85 C 6 pz Ryd( 3p) 0.00066 0.67944 86 C 6 dxy Ryd( 3d) 0.00087 2.40542 87 C 6 dxz Ryd( 3d) 0.00040 1.88500 88 C 6 dyz Ryd( 3d) 0.00049 1.95640 89 C 6 dx2y2 Ryd( 3d) 0.00074 2.41659 90 C 6 dz2 Ryd( 3d) 0.00069 2.27691 91 H 7 s Val( 1s) 0.75590 0.13683 92 H 7 s Ryd( 2s) 0.00071 0.62623 93 H 8 s Val( 1s) 0.75590 0.13683 94 H 8 s Ryd( 2s) 0.00071 0.62623 95 H 9 s Val( 1s) 0.75590 0.13683 96 H 9 s Ryd( 2s) 0.00071 0.62623 97 H 10 s Val( 1s) 0.75590 0.13683 98 H 10 s Ryd( 2s) 0.00071 0.62623 99 H 11 s Val( 1s) 0.75590 0.13683 100 H 11 s Ryd( 2s) 0.00071 0.62623 101 H 12 s Val( 1s) 0.75590 0.13683 102 H 12 s Ryd( 2s) 0.00071 0.62623 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.24339 2.00000 4.22968 0.01371 6.24339 C 2 -0.24339 2.00000 4.22968 0.01371 6.24339 C 3 -0.24339 2.00000 4.22968 0.01371 6.24339 C 4 -0.24339 2.00000 4.22968 0.01371 6.24339 C 5 -0.24339 2.00000 4.22968 0.01371 6.24339 C 6 -0.24339 2.00000 4.22968 0.01371 6.24339 H 7 0.24339 0.00000 0.75590 0.00071 0.75661 H 8 0.24339 0.00000 0.75590 0.00071 0.75661 H 9 0.24339 0.00000 0.75590 0.00071 0.75661 H 10 0.24339 0.00000 0.75590 0.00071 0.75661 H 11 0.24339 0.00000 0.75590 0.00071 0.75661 H 12 0.24339 0.00000 0.75590 0.00071 0.75661 ==================================================================== * Total * 0.00000 11.99998 29.91349 0.08653 42.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 29.91349 ( 99.7116% of 30) Natural Minimal Basis 41.91347 ( 99.7940% of 42) Natural Rydberg Basis 0.08653 ( 0.2060% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.26)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) 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 38.78650 3.21350 6 12 0 3 3 3 2 2 1.66 40.78513 1.21487 6 15 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 28.78515 ( 95.950% of 30) ================== ============================= Total Lewis 40.78513 ( 97.107% of 42) ----------------------------------------------------- Valence non-Lewis 1.16027 ( 2.763% of 42) Rydberg non-Lewis 0.05460 ( 0.130% of 42) ================== ============================= Total non-Lewis 1.21487 ( 2.893% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (2.00000) 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 3. (2.00000) 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 4. (2.00000) 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 5. (2.00000) 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 6. (2.00000) 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 7. (1.98126) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.7062 -0.0310 -0.3815 0.0194 0.0000 0.0000 0.0165 0.0000 0.0000 0.0076 -0.0158 ( 50.00%) 0.7071* C 2 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.6835 -0.0013 0.4209 0.0365 0.0000 0.0000 0.0148 0.0000 0.0000 0.0105 -0.0158 8. (1.66524) BD ( 2) C 1- C 2 ( 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 0.9997 -0.0130 0.0000 -0.0098 -0.0188 0.0000 0.0000 ( 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 0.9997 -0.0130 0.0000 0.0211 -0.0009 0.0000 0.0000 9. (1.98126) BD ( 1) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.7062 0.0310 -0.3815 0.0194 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0076 -0.0158 ( 50.00%) 0.7071* C 6 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.6835 0.0013 0.4209 0.0365 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0105 -0.0158 10. (1.98364) BD ( 1) C 1- H 12 ( 62.27%) 0.7891* C 1 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5401 0.0141 -0.0010 0.0000 0.0000 0.8410 -0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.0146 ( 37.73%) 0.6142* H 12 s(100.00%) 1.0000 0.0016 11. (1.98126) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.0227 -0.0323 -0.8024 -0.0172 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0180 -0.0158 ( 50.00%) 0.7071* C 3 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.0227 -0.0323 0.8024 0.0172 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0180 -0.0158 12. (1.98364) BD ( 1) C 2- H 11 ( 62.27%) 0.7891* C 2 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5401 0.0141 -0.0010 -0.7283 0.0141 0.4205 -0.0082 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0104 -0.0146 ( 37.73%) 0.6142* H 11 s(100.00%) 1.0000 0.0016 13. (1.98126) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.6835 -0.0013 -0.4209 -0.0365 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0105 -0.0158 ( 50.00%) 0.7071* C 4 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.7062 -0.0310 0.3815 -0.0194 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0076 -0.0158 14. (1.66524) BD ( 2) C 3- C 4 ( 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 0.9997 -0.0130 0.0000 0.0211 0.0009 0.0000 0.0000 ( 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 0.9997 -0.0130 0.0000 -0.0098 0.0188 0.0000 0.0000 15. (1.98364) BD ( 1) C 3- H 10 ( 62.27%) 0.7891* C 3 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5401 0.0141 -0.0010 -0.7283 0.0141 -0.4205 0.0082 0.0000 0.0000 0.0180 0.0000 0.0000 0.0104 -0.0146 ( 37.73%) 0.6142* H 10 s(100.00%) 1.0000 0.0016 16. (1.98126) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.7062 0.0310 0.3815 -0.0194 0.0000 0.0000 0.0165 0.0000 0.0000 0.0076 -0.0158 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.6835 0.0013 -0.4209 -0.0365 0.0000 0.0000 0.0148 0.0000 0.0000 0.0105 -0.0158 17. (1.98364) BD ( 1) C 4- H 9 ( 62.27%) 0.7891* C 4 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5401 0.0141 -0.0010 0.0000 0.0000 -0.8410 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.0146 ( 37.73%) 0.6142* H 9 s(100.00%) 1.0000 0.0016 18. (1.98126) BD ( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.0227 0.0323 0.8024 0.0172 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0180 -0.0158 ( 50.00%) 0.7071* C 6 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.0227 0.0323 -0.8024 -0.0172 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0180 -0.0158 19. (1.66524) BD ( 2) C 5- C 6 ( 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 0.9997 -0.0130 0.0000 -0.0114 0.0178 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 0.9997 -0.0130 0.0000 -0.0114 -0.0178 0.0000 0.0000 20. (1.98364) BD ( 1) C 5- H 8 ( 62.27%) 0.7891* C 5 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5401 0.0141 -0.0010 0.7283 -0.0141 -0.4205 0.0082 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0104 -0.0146 ( 37.73%) 0.6142* H 8 s(100.00%) 1.0000 0.0016 21. (1.98364) BD ( 1) C 6- H 7 ( 62.27%) 0.7891* C 6 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5401 0.0141 -0.0010 0.7283 -0.0141 0.4205 -0.0082 0.0000 0.0000 0.0180 0.0000 0.0000 0.0104 -0.0146 ( 37.73%) 0.6142* H 7 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 22. (0.01503) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.7062 -0.0310 -0.3815 0.0194 0.0000 0.0000 0.0165 0.0000 0.0000 0.0076 -0.0158 ( 50.00%) -0.7071* C 2 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.6835 -0.0013 0.4209 0.0365 0.0000 0.0000 0.0148 0.0000 0.0000 0.0105 -0.0158 23. (0.33261) BD*( 2) C 1- C 2 ( 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 0.9997 -0.0130 0.0000 -0.0098 -0.0188 0.0000 0.0000 ( 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 0.9997 -0.0130 0.0000 0.0211 -0.0009 0.0000 0.0000 24. (0.01503) BD*( 1) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.7062 0.0310 -0.3815 0.0194 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0076 -0.0158 ( 50.00%) -0.7071* C 6 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.6835 0.0013 0.4209 0.0365 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0105 -0.0158 25. (0.01204) BD*( 1) C 1- H 12 ( 37.73%) 0.6142* C 1 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 -0.5401 -0.0141 0.0010 0.0000 0.0000 -0.8410 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.0146 ( 62.27%) -0.7891* H 12 s(100.00%) -1.0000 -0.0016 26. (0.01503) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.0227 -0.0323 -0.8024 -0.0172 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0180 -0.0158 ( 50.00%) -0.7071* C 3 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.0227 -0.0323 0.8024 0.0172 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0180 -0.0158 27. (0.01204) BD*( 1) C 2- H 11 ( 37.73%) 0.6142* C 2 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 -0.5401 -0.0141 0.0010 0.7283 -0.0141 -0.4205 0.0082 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0104 0.0146 ( 62.27%) -0.7891* H 11 s(100.00%) -1.0000 -0.0016 28. (0.01503) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.6835 -0.0013 -0.4209 -0.0365 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0105 -0.0158 ( 50.00%) -0.7071* C 4 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.7062 -0.0310 0.3815 -0.0194 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0076 -0.0158 29. (0.33261) BD*( 2) C 3- C 4 ( 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 0.9997 -0.0130 0.0000 0.0211 0.0009 0.0000 0.0000 ( 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 0.9997 -0.0130 0.0000 -0.0098 0.0188 0.0000 0.0000 30. (0.01204) BD*( 1) C 3- H 10 ( 37.73%) 0.6142* C 3 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 -0.5401 -0.0141 0.0010 0.7283 -0.0141 0.4205 -0.0082 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0104 0.0146 ( 62.27%) -0.7891* H 10 s(100.00%) -1.0000 -0.0016 31. (0.01503) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.7062 0.0310 0.3815 -0.0194 0.0000 0.0000 0.0165 0.0000 0.0000 0.0076 -0.0158 ( 50.00%) -0.7071* C 5 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 -0.6835 0.0013 -0.4209 -0.0365 0.0000 0.0000 0.0148 0.0000 0.0000 0.0105 -0.0158 32. (0.01204) BD*( 1) C 4- H 9 ( 37.73%) 0.6142* C 4 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 -0.5401 -0.0141 0.0010 0.0000 0.0000 0.8410 -0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.0146 ( 62.27%) -0.7891* H 9 s(100.00%) -1.0000 -0.0016 33. (0.01503) BD*( 1) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.0227 0.0323 0.8024 0.0172 0.0000 0.0000 -0.0017 0.0000 0.0000 -0.0180 -0.0158 ( 50.00%) -0.7071* C 6 s( 35.38%)p 1.83( 64.57%)d 0.00( 0.06%) 0.0000 0.5947 -0.0087 0.0006 0.0227 0.0323 -0.8024 -0.0172 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0180 -0.0158 34. (0.33261) BD*( 2) C 5- C 6 ( 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 0.9997 -0.0130 0.0000 -0.0114 0.0178 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 0.9997 -0.0130 0.0000 -0.0114 -0.0178 0.0000 0.0000 35. (0.01204) BD*( 1) C 5- H 8 ( 37.73%) 0.6142* C 5 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 -0.5401 -0.0141 0.0010 -0.7283 0.0141 0.4205 -0.0082 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0104 0.0146 ( 62.27%) -0.7891* H 8 s(100.00%) -1.0000 -0.0016 36. (0.01204) BD*( 1) C 6- H 7 ( 37.73%) 0.6142* C 6 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 -0.5401 -0.0141 0.0010 -0.7283 0.0141 -0.4205 0.0082 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0104 0.0146 ( 62.27%) -0.7891* H 7 s(100.00%) -1.0000 -0.0016 37. (0.00468) RY ( 1) C 1 s( 0.18%)p99.99( 92.83%)d39.40( 6.99%) 0.0000 -0.0123 0.0367 0.0167 0.0000 0.0000 0.0330 0.9629 0.0000 0.0000 0.0000 0.0000 0.0000 0.2629 0.0276 38. (0.00236) RY ( 2) C 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 -0.0415 0.9947 0.0000 0.0000 0.0000 0.0000 0.0936 0.0000 0.0000 0.0000 0.0000 39. (0.00063) RY ( 3) C 1 s( 0.00%)p 1.00( 2.32%)d42.17( 97.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.1520 0.0000 0.9874 0.0426 0.0000 0.0000 40. (0.00044) RY ( 4) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.9505 0.0000 0.1577 -0.2676 0.0000 0.0000 41. (0.00013) RY ( 5) C 1 s( 97.33%)p 0.00( 0.05%)d 0.03( 2.62%) 0.0000 0.0053 0.9607 0.2244 0.0000 0.0000 -0.0207 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1240 0.1042 42. (0.00011) RY ( 6) C 1 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 0.0273 -0.0925 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 0.0000 43. (0.00003) RY ( 7) C 1 s( 99.61%)p 0.00( 0.01%)d 0.00( 0.39%) 44. (0.00000) RY ( 8) C 1 s( 0.80%)p 8.72( 6.98%)d99.99( 92.22%) 45. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 7.38%)d12.56( 92.62%) 46. (0.00000) RY (10) C 1 s( 2.15%)p 0.09( 0.20%)d45.50( 97.65%) 47. (0.00468) RY ( 1) C 2 s( 0.18%)p99.99( 92.83%)d39.40( 6.99%) 0.0000 -0.0123 0.0367 0.0167 -0.0286 -0.8339 0.0165 0.4815 0.0000 0.0000 0.2277 0.0000 0.0000 -0.1315 0.0276 48. (0.00236) RY ( 2) C 2 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 -0.0207 0.4974 -0.0359 0.8615 0.0000 0.0000 -0.0468 0.0000 0.0000 -0.0810 0.0000 49. (0.00063) RY ( 3) C 2 s( 0.00%)p 1.00( 2.32%)d42.17( 97.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.1520 0.0000 0.5306 0.8339 0.0000 0.0000 50. (0.00044) RY ( 4) C 2 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.9505 0.0000 0.1529 -0.2704 0.0000 0.0000 51. (0.00013) RY ( 5) C 2 s( 97.33%)p 0.00( 0.05%)d 0.03( 2.62%) 0.0000 0.0053 0.9607 0.2244 0.0179 0.0076 -0.0103 -0.0044 0.0000 0.0000 -0.1074 0.0000 0.0000 0.0620 0.1042 52. (0.00011) RY ( 6) C 2 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0462 -0.0236 0.0801 0.0000 0.0000 0.4977 0.0000 0.0000 0.8620 0.0000 53. (0.00003) RY ( 7) C 2 s( 99.61%)p 0.00( 0.01%)d 0.00( 0.39%) 54. (0.00000) RY ( 8) C 2 s( 0.80%)p 8.72( 6.98%)d99.99( 92.22%) 55. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 7.38%)d12.56( 92.62%) 56. (0.00000) RY (10) C 2 s( 2.15%)p 0.09( 0.20%)d45.50( 97.65%) 57. (0.00468) RY ( 1) C 3 s( 0.18%)p99.99( 92.83%)d39.40( 6.99%) 0.0000 -0.0123 0.0367 0.0167 -0.0286 -0.8339 -0.0165 -0.4815 0.0000 0.0000 -0.2277 0.0000 0.0000 -0.1315 0.0276 58. (0.00236) RY ( 2) C 3 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 0.0207 -0.4974 -0.0359 0.8615 0.0000 0.0000 -0.0468 0.0000 0.0000 0.0810 0.0000 59. (0.00063) RY ( 3) C 3 s( 0.00%)p 1.00( 2.32%)d42.17( 97.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.1520 0.0000 -0.5306 0.8339 0.0000 0.0000 60. (0.00044) RY ( 4) C 3 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.9505 0.0000 0.1529 0.2704 0.0000 0.0000 61. (0.00013) RY ( 5) C 3 s( 97.33%)p 0.00( 0.05%)d 0.03( 2.62%) 0.0000 0.0053 0.9607 0.2244 0.0179 0.0076 0.0103 0.0044 0.0000 0.0000 0.1074 0.0000 0.0000 0.0620 0.1042 62. (0.00011) RY ( 6) C 3 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0462 0.0236 -0.0801 0.0000 0.0000 -0.4977 0.0000 0.0000 0.8620 0.0000 63. (0.00003) RY ( 7) C 3 s( 99.61%)p 0.00( 0.01%)d 0.00( 0.39%) 64. (0.00000) RY ( 8) C 3 s( 0.80%)p 8.72( 6.98%)d99.99( 92.22%) 65. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 7.38%)d12.56( 92.62%) 66. (0.00000) RY (10) C 3 s( 2.15%)p 0.09( 0.20%)d45.50( 97.65%) 67. (0.00468) RY ( 1) C 4 s( 0.18%)p99.99( 92.83%)d39.40( 6.99%) 0.0000 -0.0123 0.0367 0.0167 0.0000 0.0000 -0.0330 -0.9629 0.0000 0.0000 0.0000 0.0000 0.0000 0.2629 0.0276 68. (0.00236) RY ( 2) C 4 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 -0.0415 0.9947 0.0000 0.0000 0.0000 0.0000 -0.0936 0.0000 0.0000 0.0000 0.0000 69. (0.00063) RY ( 3) C 4 s( 0.00%)p 1.00( 2.32%)d42.17( 97.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.1520 0.0000 0.9874 -0.0426 0.0000 0.0000 70. (0.00044) RY ( 4) C 4 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.9505 0.0000 0.1577 0.2676 0.0000 0.0000 71. (0.00013) RY ( 5) C 4 s( 97.33%)p 0.00( 0.05%)d 0.03( 2.62%) 0.0000 0.0053 0.9607 0.2244 0.0000 0.0000 0.0207 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1240 0.1042 72. (0.00011) RY ( 6) C 4 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0925 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 0.0000 73. (0.00003) RY ( 7) C 4 s( 99.61%)p 0.00( 0.01%)d 0.00( 0.39%) 74. (0.00000) RY ( 8) C 4 s( 0.80%)p 8.72( 6.98%)d99.99( 92.22%) 75. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 7.38%)d12.56( 92.62%) 76. (0.00000) RY (10) C 4 s( 2.15%)p 0.09( 0.20%)d45.50( 97.65%) 77. (0.00468) RY ( 1) C 5 s( 0.18%)p99.99( 92.83%)d39.40( 6.99%) 0.0000 -0.0123 0.0367 0.0167 0.0286 0.8339 -0.0165 -0.4815 0.0000 0.0000 0.2277 0.0000 0.0000 -0.1315 0.0276 78. (0.00236) RY ( 2) C 5 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 -0.0207 0.4974 -0.0359 0.8615 0.0000 0.0000 0.0468 0.0000 0.0000 0.0810 0.0000 79. (0.00063) RY ( 3) C 5 s( 0.00%)p 1.00( 2.32%)d42.17( 97.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.1520 0.0000 0.4569 0.8764 0.0000 0.0000 80. (0.00044) RY ( 4) C 5 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.9505 0.0000 -0.3106 -0.0028 0.0000 0.0000 81. (0.00013) RY ( 5) C 5 s( 97.33%)p 0.00( 0.05%)d 0.03( 2.62%) 0.0000 0.0053 0.9607 0.2244 -0.0179 -0.0076 0.0103 0.0044 0.0000 0.0000 -0.1074 0.0000 0.0000 0.0620 0.1042 82. (0.00011) RY ( 6) C 5 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0462 0.0236 -0.0801 0.0000 0.0000 0.4977 0.0000 0.0000 0.8620 0.0000 83. (0.00003) RY ( 7) C 5 s( 99.61%)p 0.00( 0.01%)d 0.00( 0.39%) 84. (0.00000) RY ( 8) C 5 s( 0.80%)p 8.72( 6.98%)d99.99( 92.22%) 85. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 7.38%)d12.56( 92.62%) 86. (0.00000) RY (10) C 5 s( 2.15%)p 0.09( 0.20%)d45.50( 97.65%) 87. (0.00468) RY ( 1) C 6 s( 0.18%)p99.99( 92.83%)d39.40( 6.99%) 0.0000 -0.0123 0.0367 0.0167 0.0286 0.8339 0.0165 0.4815 0.0000 0.0000 -0.2277 0.0000 0.0000 -0.1315 0.0276 88. (0.00236) RY ( 2) C 6 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 0.0207 -0.4974 -0.0359 0.8615 0.0000 0.0000 0.0468 0.0000 0.0000 -0.0810 0.0000 89. (0.00063) RY ( 3) C 6 s( 0.00%)p 1.00( 2.32%)d42.17( 97.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.1520 0.0000 -0.4569 0.8764 0.0000 0.0000 90. (0.00044) RY ( 4) C 6 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.9505 0.0000 -0.3106 0.0028 0.0000 0.0000 91. (0.00013) RY ( 5) C 6 s( 97.33%)p 0.00( 0.05%)d 0.03( 2.62%) 0.0000 0.0053 0.9607 0.2244 -0.0179 -0.0076 -0.0103 -0.0044 0.0000 0.0000 0.1074 0.0000 0.0000 0.0620 0.1042 92. (0.00011) RY ( 6) C 6 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 0.0136 -0.0462 -0.0236 0.0801 0.0000 0.0000 -0.4977 0.0000 0.0000 0.8620 0.0000 93. (0.00003) RY ( 7) C 6 s( 99.61%)p 0.00( 0.01%)d 0.00( 0.39%) 94. (0.00000) RY ( 8) C 6 s( 0.80%)p 8.72( 6.98%)d99.99( 92.22%) 95. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 7.38%)d12.56( 92.62%) 96. (0.00000) RY (10) C 6 s( 2.15%)p 0.09( 0.20%)d45.50( 97.65%) 97. (0.00071) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 98. (0.00071) RY ( 1) H 8 s(100.00%) -0.0016 1.0000 99. (0.00071) RY ( 1) H 9 s(100.00%) -0.0016 1.0000 100. (0.00071) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 101. (0.00071) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 102. (0.00071) RY ( 1) H 12 s(100.00%) -0.0016 1.0000 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 90.0 208.3 1.7 90.0 31.7 1.7 8. BD ( 2) C 1- C 2 90.0 210.0 0.7 233.7 89.3 0.7 6.3 89.3 9. BD ( 1) C 1- C 6 90.0 330.0 90.0 331.7 1.7 90.0 148.3 1.7 11. BD ( 1) C 2- C 3 90.0 270.0 90.0 268.3 1.7 90.0 91.7 1.7 13. BD ( 1) C 3- C 4 90.0 330.0 90.0 328.3 1.7 90.0 151.7 1.7 14. BD ( 2) C 3- C 4 90.0 330.0 0.7 353.7 89.3 0.7 126.3 89.3 16. BD ( 1) C 4- C 5 90.0 30.0 90.0 28.3 1.7 90.0 211.7 1.7 18. BD ( 1) C 5- C 6 90.0 90.0 90.0 88.3 1.7 90.0 271.7 1.7 19. BD ( 2) C 5- C 6 90.0 90.0 0.7 113.7 89.3 0.7 246.3 89.3 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 24. BD*( 1) C 1- C 6 1.88 1.31 0.044 7. BD ( 1) C 1- C 2 25. BD*( 1) C 1- H 12 1.19 1.22 0.034 7. BD ( 1) C 1- C 2 26. BD*( 1) C 2- C 3 1.88 1.31 0.044 7. BD ( 1) C 1- C 2 27. BD*( 1) C 2- H 11 1.19 1.22 0.034 7. BD ( 1) C 1- C 2 30. BD*( 1) C 3- H 10 2.20 1.22 0.046 7. BD ( 1) C 1- C 2 36. BD*( 1) C 6- H 7 2.20 1.22 0.046 7. BD ( 1) C 1- C 2 57. RY ( 1) C 3 1.07 1.95 0.041 7. BD ( 1) C 1- C 2 58. RY ( 2) C 3 0.97 1.41 0.033 7. BD ( 1) C 1- C 2 87. RY ( 1) C 6 1.07 1.95 0.041 7. BD ( 1) C 1- C 2 88. RY ( 2) C 6 0.97 1.41 0.033 8. BD ( 2) C 1- C 2 29. BD*( 2) C 3- C 4 29.13 0.36 0.091 8. BD ( 2) C 1- C 2 34. BD*( 2) C 5- C 6 29.13 0.36 0.091 8. BD ( 2) C 1- C 2 60. RY ( 4) C 3 2.10 1.05 0.042 8. BD ( 2) C 1- C 2 90. RY ( 4) C 6 2.10 1.05 0.042 9. BD ( 1) C 1- C 6 22. BD*( 1) C 1- C 2 1.88 1.31 0.044 9. BD ( 1) C 1- C 6 25. BD*( 1) C 1- H 12 1.19 1.22 0.034 9. BD ( 1) C 1- C 6 27. BD*( 1) C 2- H 11 2.20 1.22 0.046 9. BD ( 1) C 1- C 6 33. BD*( 1) C 5- C 6 1.88 1.31 0.044 9. BD ( 1) C 1- C 6 35. BD*( 1) C 5- H 8 2.20 1.22 0.046 9. BD ( 1) C 1- C 6 36. BD*( 1) C 6- H 7 1.19 1.22 0.034 9. BD ( 1) C 1- C 6 47. RY ( 1) C 2 1.07 1.95 0.041 9. BD ( 1) C 1- C 6 48. RY ( 2) C 2 0.97 1.41 0.033 9. BD ( 1) C 1- C 6 77. RY ( 1) C 5 1.07 1.95 0.041 9. BD ( 1) C 1- C 6 78. RY ( 2) C 5 0.97 1.41 0.033 10. BD ( 1) C 1- H 12 22. BD*( 1) C 1- C 2 0.59 1.20 0.024 10. BD ( 1) C 1- H 12 24. BD*( 1) C 1- C 6 0.59 1.20 0.024 10. BD ( 1) C 1- H 12 26. BD*( 1) C 2- C 3 3.50 1.20 0.058 10. BD ( 1) C 1- H 12 33. BD*( 1) C 5- C 6 3.50 1.20 0.058 10. BD ( 1) C 1- H 12 47. RY ( 1) C 2 1.00 1.85 0.038 10. BD ( 1) C 1- H 12 87. RY ( 1) C 6 1.00 1.85 0.038 11. BD ( 1) C 2- C 3 22. BD*( 1) C 1- C 2 1.88 1.31 0.044 11. BD ( 1) C 2- C 3 25. BD*( 1) C 1- H 12 2.20 1.22 0.046 11. BD ( 1) C 2- C 3 27. BD*( 1) C 2- H 11 1.19 1.22 0.034 11. BD ( 1) C 2- C 3 28. BD*( 1) C 3- C 4 1.88 1.31 0.044 11. BD ( 1) C 2- C 3 30. BD*( 1) C 3- H 10 1.19 1.22 0.034 11. BD ( 1) C 2- C 3 32. BD*( 1) C 4- H 9 2.20 1.22 0.046 11. BD ( 1) C 2- C 3 37. RY ( 1) C 1 1.07 1.95 0.041 11. BD ( 1) C 2- C 3 38. RY ( 2) C 1 0.97 1.41 0.033 11. BD ( 1) C 2- C 3 67. RY ( 1) C 4 1.07 1.95 0.041 11. BD ( 1) C 2- C 3 68. RY ( 2) C 4 0.97 1.41 0.033 12. BD ( 1) C 2- H 11 22. BD*( 1) C 1- C 2 0.59 1.20 0.024 12. BD ( 1) C 2- H 11 24. BD*( 1) C 1- C 6 3.50 1.20 0.058 12. BD ( 1) C 2- H 11 26. BD*( 1) C 2- C 3 0.59 1.20 0.024 12. BD ( 1) C 2- H 11 28. BD*( 1) C 3- C 4 3.50 1.20 0.058 12. BD ( 1) C 2- H 11 37. RY ( 1) C 1 1.00 1.85 0.038 12. BD ( 1) C 2- H 11 57. RY ( 1) C 3 1.00 1.85 0.038 13. BD ( 1) C 3- C 4 26. BD*( 1) C 2- C 3 1.88 1.31 0.044 13. BD ( 1) C 3- C 4 27. BD*( 1) C 2- H 11 2.20 1.22 0.046 13. BD ( 1) C 3- C 4 30. BD*( 1) C 3- H 10 1.19 1.22 0.034 13. BD ( 1) C 3- C 4 31. BD*( 1) C 4- C 5 1.88 1.31 0.044 13. BD ( 1) C 3- C 4 32. BD*( 1) C 4- H 9 1.19 1.22 0.034 13. BD ( 1) C 3- C 4 35. BD*( 1) C 5- H 8 2.20 1.22 0.046 13. BD ( 1) C 3- C 4 47. RY ( 1) C 2 1.07 1.95 0.041 13. BD ( 1) C 3- C 4 48. RY ( 2) C 2 0.97 1.41 0.033 13. BD ( 1) C 3- C 4 77. RY ( 1) C 5 1.07 1.95 0.041 13. BD ( 1) C 3- C 4 78. RY ( 2) C 5 0.97 1.41 0.033 14. BD ( 2) C 3- C 4 23. BD*( 2) C 1- C 2 29.13 0.36 0.091 14. BD ( 2) C 3- C 4 34. BD*( 2) C 5- C 6 29.13 0.36 0.091 14. BD ( 2) C 3- C 4 50. RY ( 4) C 2 2.10 1.05 0.042 14. BD ( 2) C 3- C 4 80. RY ( 4) C 5 2.10 1.05 0.042 15. BD ( 1) C 3- H 10 22. BD*( 1) C 1- C 2 3.50 1.20 0.058 15. BD ( 1) C 3- H 10 26. BD*( 1) C 2- C 3 0.59 1.20 0.024 15. BD ( 1) C 3- H 10 28. BD*( 1) C 3- C 4 0.59 1.20 0.024 15. BD ( 1) C 3- H 10 31. BD*( 1) C 4- C 5 3.50 1.20 0.058 15. BD ( 1) C 3- H 10 47. RY ( 1) C 2 1.00 1.85 0.038 15. BD ( 1) C 3- H 10 67. RY ( 1) C 4 1.00 1.85 0.038 16. BD ( 1) C 4- C 5 28. BD*( 1) C 3- C 4 1.88 1.31 0.044 16. BD ( 1) C 4- C 5 30. BD*( 1) C 3- H 10 2.20 1.22 0.046 16. BD ( 1) C 4- C 5 32. BD*( 1) C 4- H 9 1.19 1.22 0.034 16. BD ( 1) C 4- C 5 33. BD*( 1) C 5- C 6 1.88 1.31 0.044 16. BD ( 1) C 4- C 5 35. BD*( 1) C 5- H 8 1.19 1.22 0.034 16. BD ( 1) C 4- C 5 36. BD*( 1) C 6- H 7 2.20 1.22 0.046 16. BD ( 1) C 4- C 5 57. RY ( 1) C 3 1.07 1.95 0.041 16. BD ( 1) C 4- C 5 58. RY ( 2) C 3 0.97 1.41 0.033 16. BD ( 1) C 4- C 5 87. RY ( 1) C 6 1.07 1.95 0.041 16. BD ( 1) C 4- C 5 88. RY ( 2) C 6 0.97 1.41 0.033 17. BD ( 1) C 4- H 9 26. BD*( 1) C 2- C 3 3.50 1.20 0.058 17. BD ( 1) C 4- H 9 28. BD*( 1) C 3- C 4 0.59 1.20 0.024 17. BD ( 1) C 4- H 9 31. BD*( 1) C 4- C 5 0.59 1.20 0.024 17. BD ( 1) C 4- H 9 33. BD*( 1) C 5- C 6 3.50 1.20 0.058 17. BD ( 1) C 4- H 9 57. RY ( 1) C 3 1.00 1.85 0.038 17. BD ( 1) C 4- H 9 77. RY ( 1) C 5 1.00 1.85 0.038 18. BD ( 1) C 5- C 6 24. BD*( 1) C 1- C 6 1.88 1.31 0.044 18. BD ( 1) C 5- C 6 25. BD*( 1) C 1- H 12 2.20 1.22 0.046 18. BD ( 1) C 5- C 6 31. BD*( 1) C 4- C 5 1.88 1.31 0.044 18. BD ( 1) C 5- C 6 32. BD*( 1) C 4- H 9 2.20 1.22 0.046 18. BD ( 1) C 5- C 6 35. BD*( 1) C 5- H 8 1.19 1.22 0.034 18. BD ( 1) C 5- C 6 36. BD*( 1) C 6- H 7 1.19 1.22 0.034 18. BD ( 1) C 5- C 6 37. RY ( 1) C 1 1.07 1.95 0.041 18. BD ( 1) C 5- C 6 38. RY ( 2) C 1 0.97 1.41 0.033 18. BD ( 1) C 5- C 6 67. RY ( 1) C 4 1.07 1.95 0.041 18. BD ( 1) C 5- C 6 68. RY ( 2) C 4 0.97 1.41 0.033 19. BD ( 2) C 5- C 6 23. BD*( 2) C 1- C 2 29.13 0.36 0.091 19. BD ( 2) C 5- C 6 29. BD*( 2) C 3- C 4 29.13 0.36 0.091 19. BD ( 2) C 5- C 6 40. RY ( 4) C 1 2.10 1.05 0.042 19. BD ( 2) C 5- C 6 70. RY ( 4) C 4 2.10 1.05 0.042 20. BD ( 1) C 5- H 8 24. BD*( 1) C 1- C 6 3.50 1.20 0.058 20. BD ( 1) C 5- H 8 28. BD*( 1) C 3- C 4 3.50 1.20 0.058 20. BD ( 1) C 5- H 8 31. BD*( 1) C 4- C 5 0.59 1.20 0.024 20. BD ( 1) C 5- H 8 33. BD*( 1) C 5- C 6 0.59 1.20 0.024 20. BD ( 1) C 5- H 8 67. RY ( 1) C 4 1.00 1.85 0.038 20. BD ( 1) C 5- H 8 87. RY ( 1) C 6 1.00 1.85 0.038 21. BD ( 1) C 6- H 7 22. BD*( 1) C 1- C 2 3.50 1.20 0.058 21. BD ( 1) C 6- H 7 24. BD*( 1) C 1- C 6 0.59 1.20 0.024 21. BD ( 1) C 6- H 7 31. BD*( 1) C 4- C 5 3.50 1.20 0.058 21. BD ( 1) C 6- H 7 33. BD*( 1) C 5- C 6 0.59 1.20 0.024 21. BD ( 1) C 6- H 7 37. RY ( 1) C 1 1.00 1.85 0.038 21. BD ( 1) C 6- H 7 77. RY ( 1) C 5 1.00 1.85 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.54715 2. CR ( 1) C 2 2.00000 -10.54715 3. CR ( 1) C 3 2.00000 -10.54715 4. CR ( 1) C 4 2.00000 -10.54715 5. CR ( 1) C 5 2.00000 -10.54715 6. CR ( 1) C 6 2.00000 -10.54715 7. BD ( 1) C 1- C 2 1.98126 -0.65551 30(v),36(v),24(g),26(g) 25(g),27(g),57(v),87(v) 58(v),88(v) 8. BD ( 2) C 1- C 2 1.66524 -0.28091 29(v),34(v),60(v),90(v) 9. BD ( 1) C 1- C 6 1.98126 -0.65551 27(v),35(v),22(g),33(g) 25(g),36(g),47(v),77(v) 48(v),78(v) 10. BD ( 1) C 1- H 12 1.98364 -0.55068 26(v),33(v),47(v),87(v) 22(g),24(g) 11. BD ( 1) C 2- C 3 1.98126 -0.65551 25(v),32(v),22(g),28(g) 27(g),30(g),37(v),67(v) 38(v),68(v) 12. BD ( 1) C 2- H 11 1.98364 -0.55068 24(v),28(v),37(v),57(v) 22(g),26(g) 13. BD ( 1) C 3- C 4 1.98126 -0.65551 27(v),35(v),26(g),31(g) 30(g),32(g),47(v),77(v) 48(v),78(v) 14. BD ( 2) C 3- C 4 1.66524 -0.28091 23(v),34(v),50(v),80(v) 15. BD ( 1) C 3- H 10 1.98364 -0.55068 22(v),31(v),47(v),67(v) 26(g),28(g) 16. BD ( 1) C 4- C 5 1.98126 -0.65551 30(v),36(v),28(g),33(g) 32(g),35(g),57(v),87(v) 58(v),88(v) 17. BD ( 1) C 4- H 9 1.98364 -0.55068 26(v),33(v),57(v),77(v) 28(g),31(g) 18. BD ( 1) C 5- C 6 1.98126 -0.65551 25(v),32(v),24(g),31(g) 35(g),36(g),37(v),67(v) 38(v),68(v) 19. BD ( 2) C 5- C 6 1.66524 -0.28091 23(v),29(v),40(v),70(v) 20. BD ( 1) C 5- H 8 1.98364 -0.55068 24(v),28(v),67(v),87(v) 31(g),33(g) 21. BD ( 1) C 6- H 7 1.98364 -0.55068 22(v),31(v),37(v),77(v) 24(g),33(g) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.01503 0.65155 23. BD*( 2) C 1- C 2 0.33261 0.07509 24. BD*( 1) C 1- C 6 0.01503 0.65155 25. BD*( 1) C 1- H 12 0.01204 0.56302 26. BD*( 1) C 2- C 3 0.01503 0.65155 27. BD*( 1) C 2- H 11 0.01204 0.56302 28. BD*( 1) C 3- C 4 0.01503 0.65155 29. BD*( 2) C 3- C 4 0.33261 0.07509 30. BD*( 1) C 3- H 10 0.01204 0.56302 31. BD*( 1) C 4- C 5 0.01503 0.65155 32. BD*( 1) C 4- H 9 0.01204 0.56302 33. BD*( 1) C 5- C 6 0.01503 0.65155 34. BD*( 2) C 5- C 6 0.33261 0.07509 35. BD*( 1) C 5- H 8 0.01204 0.56302 36. BD*( 1) C 6- H 7 0.01204 0.56302 37. RY ( 1) C 1 0.00468 1.29899 38. RY ( 2) C 1 0.00236 0.75533 39. RY ( 3) C 1 0.00063 1.96052 40. RY ( 4) C 1 0.00044 0.77106 41. RY ( 5) C 1 0.00013 1.06310 42. RY ( 6) C 1 0.00011 2.39723 43. RY ( 7) C 1 0.00003 4.23918 44. RY ( 8) C 1 0.00000 2.19170 45. RY ( 9) C 1 0.00000 1.79006 46. RY (10) C 1 0.00000 2.37879 47. RY ( 1) C 2 0.00468 1.29899 48. RY ( 2) C 2 0.00236 0.75533 49. RY ( 3) C 2 0.00063 1.96052 50. RY ( 4) C 2 0.00044 0.77106 51. RY ( 5) C 2 0.00013 1.06310 52. RY ( 6) C 2 0.00011 2.39723 53. RY ( 7) C 2 0.00003 4.23918 54. RY ( 8) C 2 0.00000 2.19170 55. RY ( 9) C 2 0.00000 1.79006 56. RY (10) C 2 0.00000 2.37879 57. RY ( 1) C 3 0.00468 1.29899 58. RY ( 2) C 3 0.00236 0.75533 59. RY ( 3) C 3 0.00063 1.96052 60. RY ( 4) C 3 0.00044 0.77106 61. RY ( 5) C 3 0.00013 1.06310 62. RY ( 6) C 3 0.00011 2.39723 63. RY ( 7) C 3 0.00003 4.23918 64. RY ( 8) C 3 0.00000 2.19170 65. RY ( 9) C 3 0.00000 1.79006 66. RY (10) C 3 0.00000 2.37879 67. RY ( 1) C 4 0.00468 1.29899 68. RY ( 2) C 4 0.00236 0.75533 69. RY ( 3) C 4 0.00063 1.96052 70. RY ( 4) C 4 0.00044 0.77106 71. RY ( 5) C 4 0.00013 1.06310 72. RY ( 6) C 4 0.00011 2.39723 73. RY ( 7) C 4 0.00003 4.23918 74. RY ( 8) C 4 0.00000 2.19170 75. RY ( 9) C 4 0.00000 1.79006 76. RY (10) C 4 0.00000 2.37879 77. RY ( 1) C 5 0.00468 1.29899 78. RY ( 2) C 5 0.00236 0.75533 79. RY ( 3) C 5 0.00063 1.96052 80. RY ( 4) C 5 0.00044 0.77106 81. RY ( 5) C 5 0.00013 1.06310 82. RY ( 6) C 5 0.00011 2.39723 83. RY ( 7) C 5 0.00003 4.23918 84. RY ( 8) C 5 0.00000 2.19170 85. RY ( 9) C 5 0.00000 1.79006 86. RY (10) C 5 0.00000 2.37879 87. RY ( 1) C 6 0.00468 1.29899 88. RY ( 2) C 6 0.00236 0.75533 89. RY ( 3) C 6 0.00063 1.96052 90. RY ( 4) C 6 0.00044 0.77106 91. RY ( 5) C 6 0.00013 1.06310 92. RY ( 6) C 6 0.00011 2.39723 93. RY ( 7) C 6 0.00003 4.23918 94. RY ( 8) C 6 0.00000 2.19170 95. RY ( 9) C 6 0.00000 1.79006 96. RY (10) C 6 0.00000 2.37879 97. RY ( 1) H 7 0.00071 0.62534 98. RY ( 1) H 8 0.00071 0.62534 99. RY ( 1) H 9 0.00071 0.62534 100. RY ( 1) H 10 0.00071 0.62534 101. RY ( 1) H 11 0.00071 0.62534 102. RY ( 1) H 12 0.00071 0.62534 ------------------------------- Total Lewis 40.78513 ( 97.1075%) Valence non-Lewis 1.16027 ( 2.7626%) Rydberg non-Lewis 0.05460 ( 0.1300%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE 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 NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1868383 words of 99956502 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*=1.21487, f(w)=0.97980 converged after 14 iterations Reference 2: rho*=1.21487, f(w)=0.97980 converged after 14 iterations Multi-ref( 2): D(W)=0.04295, F(W)=0.00000 did not converge after**** iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.21487 0.08130 0.97980 0.98761 0.98761 2 0.50000 1.21487 0.08130 0.97980 0.98761 0.98761 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* 38.59 2* 38.59 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 2.25 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 4 2.25 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 5 2.25 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 6 2.25 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 7 2.25 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 8 2.25 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 9 0.18 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 10 0.18 C 1- C 6, ( C 1- H 12), ( C 5- C 6), C 5 11 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 11), C 6 12 0.18 C 2- C 3, ( C 2- H 11), ( C 3- C 4), C 4 13 0.18 ( C 1- C 2), C 2- C 3, ( C 3- H 10), C 1 14 0.18 C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5 15 0.18 ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 2 16 0.18 C 4- C 5, ( C 4- H 9), ( C 5- C 6), C 6 17 0.18 ( C 1- C 6), C 5- C 6, ( C 5- H 8), C 1 18 0.18 ( C 3- C 4), C 4- C 5, ( C 5- H 8), C 3 19 0.18 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 20 0.18 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 21 0.18 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 22 0.18 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 23 0.18 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 24 0.18 C 1- C 2, ( C 1- C 6), ( C 2- H 11), ( C 4- C 5), C 5- C 6, C 4 25 0.18 ( C 1- C 6), C 3- C 4, ( C 3- H 10), ( C 4- C 5), C 5- C 6, C 1 26 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 10), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 27 0.18 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 28 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 9), C 6 29 0.18 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 30 0.18 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 5- C 6, ( C 5- H 8), C 3 31 0.18 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 32 0.18 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 33-104 5.02 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0358 1.4714 0.0000 0.0000 0.0000 1.4714 0.0000 0.0000 0.0000 c --- 1.4431 0.0000 0.0000 0.0000 1.4431 0.0000 0.0000 0.0000 i --- 0.0283 0.0000 0.0000 0.0000 0.0283 0.0000 0.0000 0.0000 2. C t 1.4714 0.0358 1.4714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4431 --- 1.4431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0283 --- 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4714 0.0358 1.4714 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4431 --- 1.4431 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0283 --- 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4714 0.0358 1.4714 0.0000 0.0000 0.0000 0.9858 c 0.0000 0.0000 1.4431 --- 1.4431 0.0000 0.0000 0.0000 0.7439 i 0.0000 0.0000 0.0283 --- 0.0283 0.0000 0.0000 0.0000 0.2419 5. C t 0.0000 0.0000 0.0000 1.4714 0.0358 1.4714 0.0000 0.9858 0.0000 c 0.0000 0.0000 0.0000 1.4431 --- 1.4431 0.0000 0.7439 0.0000 i 0.0000 0.0000 0.0000 0.0283 --- 0.0283 0.0000 0.2419 0.0000 6. C t 1.4714 0.0000 0.0000 0.0000 1.4714 0.0358 0.9858 0.0000 0.0000 c 1.4431 0.0000 0.0000 0.0000 1.4431 --- 0.7439 0.0000 0.0000 i 0.0283 0.0000 0.0000 0.0000 0.0283 --- 0.2419 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7439 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2419 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9858 0.0000 0.0000 0.0070 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7439 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2419 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0070 c 0.0000 0.0000 0.0000 0.7439 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2419 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2419 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 0.9858 c 0.0000 0.0000 0.7439 i 0.0000 0.0000 0.2419 2. C t 0.0000 0.9858 0.0000 c 0.0000 0.7439 0.0000 i 0.0000 0.2419 0.0000 3. C t 0.9858 0.0000 0.0000 c 0.7439 0.0000 0.0000 i 0.2419 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 0.0070 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 11. H t 0.0000 0.0070 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 12. H t 0.0000 0.0000 0.0070 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9286 3.6301 0.2985 2. C 3.9286 3.6301 0.2985 3. C 3.9286 3.6301 0.2985 4. C 3.9286 3.6301 0.2985 5. C 3.9286 3.6301 0.2985 6. C 3.9286 3.6301 0.2985 7. H 0.9858 0.7439 0.2419 8. H 0.9858 0.7439 0.2419 9. H 0.9858 0.7439 0.2419 10. H 0.9858 0.7439 0.2419 11. H 0.9858 0.7439 0.2419 12. H 0.9858 0.7439 0.2419 $NRTSTR STR ! Wgt = 38.59% 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 = 38.59% 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 2163420 words (16.51 MB) Maximum scratch memory used by G09NBO was 61238 words (0.47 MB) Read Unf file /scratch/webmo-13362/200507/Gau-16384.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Benzene NAtoms= 12 NBasis= 102 NBsUse= 102 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= -232.136450482 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-31G(d)\C6H6\ZDANOVSKAIA\15-Jan-2018\0 \\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ Benzene\\0,1\C\C,1,1.392845983\C,2,1.392846,1,120.0000004\C,3,1.392845 983,2,120.0000004,1,0.,0\C,4,1.392845983,3,119.9999992,2,0.,0\C,1,1.39 2845983,2,119.9999992,3,0.,0\H,6,1.085900878,1,120.0000263,2,180.,0\H, 5,1.085900878,6,119.9999732,1,180.,0\H,4,1.085901,5,120.0000004,6,180. ,0\H,3,1.085900878,4,120.0000263,5,180.,0\H,2,1.085900878,1,120.000026 3,6,180.,0\H,1,1.085901,2,120.0000004,3,180.,0\\Version=EM64L-G09RevD. 01\State=1-A1G\HF=-232.1364505\RMSD=6.758e-09\Dipole=0.,0.,0.\Quadrupo le=1.9431805,-3.8863611,1.9431805,0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\ @ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 30.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 15:00:16 2018.