Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324266/Gau-8369.inp" -scrdir="/scratch/webmo-13362/324266/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8370. 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. 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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 25-Jan-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.38237 B2 1.38237 B3 1.38237 B4 1.38237 B5 1.38237 B6 1.07994 B7 1.07994 B8 1.07994 B9 1.07994 B10 1.07994 B11 1.07994 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. 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 1.382375 3 6 0 1.197172 0.000000 2.073562 4 6 0 2.394343 0.000000 1.382375 5 6 0 2.394343 0.000000 0.000000 6 6 0 1.197172 0.000000 -0.691187 7 1 0 1.197172 0.000000 -1.771124 8 1 0 3.329595 0.000000 -0.539968 9 1 0 3.329595 0.000000 1.922343 10 1 0 1.197172 0.000000 3.153498 11 1 0 -0.935252 0.000000 1.922343 12 1 0 -0.935252 0.000000 -0.539968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382375 0.000000 3 C 2.394343 1.382375 0.000000 4 C 2.764749 2.394343 1.382375 0.000000 5 C 2.394343 2.764749 2.394343 1.382375 0.000000 6 C 1.382375 2.394343 2.764749 2.394343 1.382375 7 H 2.137779 3.373095 3.844686 3.373095 2.137779 8 H 3.373095 3.844686 3.373095 2.137779 1.079936 9 H 3.844686 3.373095 2.137779 1.079936 2.137779 10 H 3.373095 2.137779 1.079936 2.137779 3.373095 11 H 2.137779 1.079936 2.137779 3.373095 3.844686 12 H 1.079936 2.137779 3.373095 3.844686 3.373095 6 7 8 9 10 6 C 0.000000 7 H 1.079936 0.000000 8 H 2.137779 2.462311 0.000000 9 H 3.373095 4.264848 2.462311 0.000000 10 H 3.844686 4.924622 4.264848 2.462311 0.000000 11 H 3.373095 4.264848 4.924622 4.264848 2.462311 12 H 2.137779 2.462311 4.264848 4.924622 4.264848 11 12 11 H 0.000000 12 H 2.462311 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 1.382375 0.000000 2 6 0 1.197172 0.691187 0.000000 3 6 0 1.197172 -0.691187 0.000000 4 6 0 0.000000 -1.382375 0.000000 5 6 0 -1.197172 -0.691187 0.000000 6 6 0 -1.197172 0.691187 0.000000 7 1 0 -2.132424 1.231155 0.000000 8 1 0 -2.132424 -1.231155 0.000000 9 1 0 0.000000 -2.462311 0.000000 10 1 0 2.132424 -1.231155 0.000000 11 1 0 2.132424 1.231155 0.000000 12 1 0 0.000000 2.462311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8005666 5.8005666 2.9002833 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 205.1649462993 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= 102 RedAO= T EigKep= 3.99D-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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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) (A2U) (B1U) (A1G) (A2G) (E2G) (E2G) (E1G) (E1G) (A1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (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=15740220. 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(RB3LYP) = -232.247291919 A.U. after 10 cycles NFock= 10 Conv=0.80D-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) (A1G) (E1U) (E1U) (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 -- -10.18307 -10.18277 -10.18277 -10.18216 -10.18216 Alpha occ. eigenvalues -- -10.18187 -0.85318 -0.74346 -0.74346 -0.59962 Alpha occ. eigenvalues -- -0.59962 -0.52304 -0.45786 -0.44170 -0.41890 Alpha occ. eigenvalues -- -0.41890 -0.36389 -0.34001 -0.34001 -0.24791 Alpha occ. eigenvalues -- -0.24791 Alpha virt. eigenvalues -- 0.00689 0.00689 0.09224 0.14639 0.14639 Alpha virt. eigenvalues -- 0.17143 0.18596 0.18596 0.19522 0.30872 Alpha virt. eigenvalues -- 0.30872 0.32689 0.32689 0.47126 0.52618 Alpha virt. eigenvalues -- 0.55435 0.56583 0.57736 0.59258 0.60063 Alpha virt. eigenvalues -- 0.60063 0.60980 0.60980 0.62953 0.62953 Alpha virt. eigenvalues -- 0.66910 0.66910 0.74793 0.84404 0.84404 Alpha virt. eigenvalues -- 0.85027 0.86518 0.86518 0.94489 0.94552 Alpha virt. eigenvalues -- 0.94552 0.97031 1.08697 1.08697 1.15177 Alpha virt. eigenvalues -- 1.15177 1.21358 1.26236 1.39022 1.44645 Alpha virt. eigenvalues -- 1.44645 1.49231 1.49231 1.51703 1.51703 Alpha virt. eigenvalues -- 1.75916 1.80232 1.86847 1.91467 1.98798 Alpha virt. eigenvalues -- 1.98798 2.08971 2.08971 2.16231 2.16231 Alpha virt. eigenvalues -- 2.17532 2.17532 2.32410 2.32410 2.34085 Alpha virt. eigenvalues -- 2.55623 2.55623 2.68553 2.73856 2.73856 Alpha virt. eigenvalues -- 2.73867 2.73867 2.76991 3.03446 3.45841 Alpha virt. eigenvalues -- 4.10295 4.12332 4.12332 4.33543 4.33543 Alpha virt. eigenvalues -- 4.68038 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.18307 -10.18277 -10.18277 -10.18216 -10.18216 1 1 C 1S 0.40511 0.00000 0.57305 0.00000 0.57328 2 2S 0.01983 0.00000 0.02855 0.00000 0.02904 3 2PX 0.00000 -0.00030 0.00000 -0.00024 0.00000 4 2PY 0.00012 0.00000 -0.00004 0.00000 -0.00027 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00256 0.00000 -0.00592 0.00000 -0.01174 7 3PX 0.00000 0.00156 0.00000 0.00148 0.00000 8 3PY -0.00035 0.00000 0.00039 0.00000 0.00250 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 0.00000 -0.00557 0.00000 -0.00506 11 4YY -0.00395 0.00000 -0.00556 0.00000 -0.00530 12 4ZZ -0.00409 0.00000 -0.00562 0.00000 -0.00549 13 4XY 0.00000 0.00002 0.00000 0.00012 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 0.40511 0.49628 0.28653 0.49648 -0.28664 17 2S 0.01983 0.02472 0.01427 0.02515 -0.01452 18 2PX 0.00010 -0.00010 0.00011 -0.00014 0.00022 19 2PY 0.00006 0.00011 -0.00023 -0.00022 -0.00012 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00256 -0.00513 -0.00296 -0.01016 0.00587 22 3PX -0.00031 0.00069 -0.00051 0.00151 -0.00173 23 3PY -0.00018 -0.00051 0.00127 0.00173 0.00049 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00397 -0.00481 -0.00280 -0.00458 0.00254 26 4YY -0.00401 -0.00483 -0.00277 -0.00439 0.00263 27 4ZZ -0.00409 -0.00487 -0.00281 -0.00476 0.00275 28 4XY 0.00004 0.00000 0.00001 -0.00008 0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 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3PX 0.00000 0.00000 0.00046 0.00000 0.00000 83 3PY 0.00083 -0.00058 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00139 85 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00005 -0.00007 0.00000 0.00000 0.00000 87 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00037 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 -0.00002 91 7 H 1S 0.00002 0.00000 0.00009 0.00000 0.00000 92 2S -0.00021 0.00009 0.00040 0.00000 0.00000 93 8 H 1S -0.00080 -0.00074 0.00355 0.00000 0.00000 94 2S -0.00127 -0.00078 0.00077 0.00000 0.00000 95 9 H 1S 0.00009 0.00000 0.00006 0.00000 0.00000 96 2S 0.00097 0.00009 0.00012 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 2.05307 77 2S -0.01389 0.32910 78 2PX 0.00000 0.00000 0.42560 79 2PY 0.00000 0.00000 0.00000 0.42558 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33054 81 3S -0.03077 0.20527 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06930 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07230 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12638 85 4XX -0.00155 0.00076 0.00000 0.00000 0.00000 86 4YY -0.00138 -0.00188 0.00000 0.00000 0.00000 87 4ZZ -0.00090 -0.01137 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 -0.00207 0.03200 0.07595 0.02532 0.00000 92 2S -0.00126 0.01200 0.04860 0.01620 0.00000 93 8 H 1S 0.00000 -0.00021 -0.00016 -0.00064 0.00000 94 2S 0.00023 -0.00314 -0.00247 -0.00875 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00016 0.00002 0.00056 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 0.00016 0.00054 0.00004 0.00000 101 12 H 1S 0.00000 -0.00021 -0.00025 -0.00055 0.00000 102 2S 0.00023 -0.00314 -0.00314 -0.00807 0.00000 81 82 83 84 85 81 3S 0.22336 82 3PX 0.00000 0.04098 83 3PY 0.00000 0.00000 0.04436 84 3PZ 0.00000 0.00000 0.00000 0.15024 85 4XX 0.00184 0.00000 0.00000 0.00000 0.00141 86 4YY -0.00175 0.00000 0.00000 0.00000 -0.00022 87 4ZZ -0.00703 0.00000 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 0.03969 0.03208 0.01069 0.00000 0.00375 92 2S 0.02478 0.02800 0.00933 0.00000 0.00393 93 8 H 1S -0.00403 0.00003 -0.00236 0.00000 0.00000 94 2S -0.01340 -0.00124 -0.00986 0.00000 0.00022 95 9 H 1S 0.00011 -0.00004 0.00030 0.00000 0.00000 96 2S 0.00136 -0.00040 0.00315 0.00000 -0.00001 97 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 98 2S 0.00027 0.00028 0.00009 0.00000 0.00000 99 11 H 1S 0.00011 0.00021 0.00004 0.00000 0.00000 100 2S 0.00136 0.00232 0.00043 0.00000 -0.00002 101 12 H 1S -0.00403 -0.00129 -0.00104 0.00000 -0.00003 102 2S -0.01340 -0.00452 -0.00658 0.00000 -0.00069 86 87 88 89 90 86 4YY 0.00108 87 4ZZ 0.00008 0.00092 88 4XY 0.00000 0.00000 0.00160 89 4XZ 0.00000 0.00000 0.00000 0.00036 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 91 7 H 1S -0.00080 -0.00074 0.00355 0.00000 0.00000 92 2S -0.00127 -0.00078 0.00077 0.00000 0.00000 93 8 H 1S 0.00002 0.00000 0.00009 0.00000 0.00000 94 2S -0.00021 0.00009 0.00040 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 0.00009 0.00000 0.00006 0.00000 0.00000 102 2S 0.00097 0.00009 0.00012 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21865 92 2S 0.11430 0.15961 93 8 H 1S -0.00001 -0.00094 0.21865 94 2S -0.00094 -0.00461 0.11430 0.15961 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.21865 96 2S 0.00000 -0.00020 -0.00094 -0.00461 0.11430 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00020 -0.00094 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00020 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 102 2S -0.00094 -0.00461 0.00000 -0.00020 0.00000 96 97 98 99 100 96 2S 0.15961 97 10 H 1S -0.00094 0.21865 98 2S -0.00461 0.11430 0.15961 99 11 H 1S 0.00000 -0.00001 -0.00094 0.21865 100 2S -0.00020 -0.00094 -0.00461 0.11430 0.15961 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00094 102 2S 0.00002 0.00000 -0.00020 -0.00094 -0.00461 101 102 101 12 H 1S 0.21865 102 2S 0.11430 0.15961 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71179 3 2PX 0.76994 4 2PY 0.75550 5 2PZ 0.56645 6 3S 0.50304 7 3PX 0.16778 8 3PY 0.22509 9 3PZ 0.42513 10 4XX 0.00019 11 4YY 0.01485 12 4ZZ -0.02439 13 4XY 0.01088 14 4XZ 0.00639 15 4YZ 0.00203 16 2 C 1S 1.99188 17 2S 0.71179 18 2PX 0.75911 19 2PY 0.76633 20 2PZ 0.56645 21 3S 0.50304 22 3PX 0.21076 23 3PY 0.18211 24 3PZ 0.42513 25 4XX 0.00959 26 4YY 0.00226 27 4ZZ -0.02439 28 4XY 0.01407 29 4XZ 0.00312 30 4YZ 0.00530 31 3 C 1S 1.99188 32 2S 0.71179 33 2PX 0.75911 34 2PY 0.76633 35 2PZ 0.56645 36 3S 0.50304 37 3PX 0.21076 38 3PY 0.18211 39 3PZ 0.42513 40 4XX 0.00959 41 4YY 0.00226 42 4ZZ -0.02439 43 4XY 0.01407 44 4XZ 0.00312 45 4YZ 0.00530 46 4 C 1S 1.99188 47 2S 0.71179 48 2PX 0.76994 49 2PY 0.75550 50 2PZ 0.56645 51 3S 0.50304 52 3PX 0.16778 53 3PY 0.22509 54 3PZ 0.42513 55 4XX 0.00019 56 4YY 0.01485 57 4ZZ -0.02439 58 4XY 0.01088 59 4XZ 0.00639 60 4YZ 0.00203 61 5 C 1S 1.99188 62 2S 0.71179 63 2PX 0.75911 64 2PY 0.76633 65 2PZ 0.56645 66 3S 0.50304 67 3PX 0.21076 68 3PY 0.18211 69 3PZ 0.42513 70 4XX 0.00959 71 4YY 0.00226 72 4ZZ -0.02439 73 4XY 0.01407 74 4XZ 0.00312 75 4YZ 0.00530 76 6 C 1S 1.99188 77 2S 0.71179 78 2PX 0.75911 79 2PY 0.76633 80 2PZ 0.56645 81 3S 0.50304 82 3PX 0.21076 83 3PY 0.18211 84 3PZ 0.42513 85 4XX 0.00959 86 4YY 0.00226 87 4ZZ -0.02439 88 4XY 0.01407 89 4XZ 0.00312 90 4YZ 0.00530 91 7 H 1S 0.53668 92 2S 0.33677 93 8 H 1S 0.53668 94 2S 0.33677 95 9 H 1S 0.53668 96 2S 0.33677 97 10 H 1S 0.53668 98 2S 0.33677 99 11 H 1S 0.53668 100 2S 0.33677 101 12 H 1S 0.53668 102 2S 0.33677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839171 0.557232 -0.031490 -0.044117 -0.031490 0.557232 2 C 0.557232 4.839171 0.557232 -0.031490 -0.044117 -0.031490 3 C -0.031490 0.557232 4.839171 0.557232 -0.031490 -0.044117 4 C -0.044117 -0.031490 0.557232 4.839171 0.557232 -0.031490 5 C -0.031490 -0.044117 -0.031490 0.557232 4.839171 0.557232 6 C 0.557232 -0.031490 -0.044117 -0.031490 0.557232 4.839171 7 H -0.045371 0.005183 0.000668 0.005183 -0.045371 0.359719 8 H 0.005183 0.000668 0.005183 -0.045371 0.359719 -0.045371 9 H 0.000668 0.005183 -0.045371 0.359719 -0.045371 0.005183 10 H 0.005183 -0.045371 0.359719 -0.045371 0.005183 0.000668 11 H -0.045371 0.359719 -0.045371 0.005183 0.000668 0.005183 12 H 0.359719 -0.045371 0.005183 0.000668 0.005183 -0.045371 7 8 9 10 11 12 1 C -0.045371 0.005183 0.000668 0.005183 -0.045371 0.359719 2 C 0.005183 0.000668 0.005183 -0.045371 0.359719 -0.045371 3 C 0.000668 0.005183 -0.045371 0.359719 -0.045371 0.005183 4 C 0.005183 -0.045371 0.359719 -0.045371 0.005183 0.000668 5 C -0.045371 0.359719 -0.045371 0.005183 0.000668 0.005183 6 C 0.359719 -0.045371 0.005183 0.000668 0.005183 -0.045371 7 H 0.606854 -0.006512 -0.000204 0.000019 -0.000204 -0.006512 8 H -0.006512 0.606854 -0.006512 -0.000204 0.000019 -0.000204 9 H -0.000204 -0.006512 0.606854 -0.006512 -0.000204 0.000019 10 H 0.000019 -0.000204 -0.006512 0.606854 -0.006512 -0.000204 11 H -0.000204 0.000019 -0.000204 -0.006512 0.606854 -0.006512 12 H -0.006512 -0.000204 0.000019 -0.000204 -0.006512 0.606854 Mulliken charges: 1 1 C -0.126549 2 C -0.126549 3 C -0.126549 4 C -0.126549 5 C -0.126549 6 C -0.126549 7 H 0.126549 8 H 0.126549 9 H 0.126549 10 H 0.126549 11 H 0.126549 12 H 0.126549 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): = 450.8884 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= -31.4635 YY= -31.4635 ZZ= -38.3688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3018 YY= 2.3018 ZZ= -4.6035 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= -265.9458 YYYY= -265.9458 ZZZZ= -39.6307 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.6486 XXZZ= -59.1291 YYZZ= -59.1291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.051649462993D+02 E-N=-9.478922590822D+02 KE= 2.302034815274D+02 Symmetry AG KE= 7.414350687774D+01 Symmetry B1G KE= 3.751712907616D+01 Symmetry B2G KE= 2.245867832041D+00 Symmetry B3G KE= 2.245867832041D+00 Symmetry AU KE= 7.137972812782D-17 Symmetry B1U KE= 1.870216003223D+00 Symmetry B2U KE= 7.182710153237D+01 Symmetry B3U KE= 4.035379237381D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.183068 15.867969 2 (E1U)--O -10.182774 15.873358 3 (E1U)--O -10.182774 15.873358 4 (E2G)--O -10.182163 15.883886 5 (E2G)--O -10.182163 15.883886 6 (B1U)--O -10.181868 15.892539 7 (A1G)--O -0.853183 1.501625 8 (E1U)--O -0.743460 1.617025 9 (E1U)--O -0.743460 1.617025 10 (E2G)--O -0.599620 1.471769 11 (E2G)--O -0.599620 1.471769 12 (A1G)--O -0.523040 0.943595 13 (B1U)--O -0.457859 1.305020 14 (B2U)--O -0.441701 1.460904 15 (E1U)--O -0.418902 1.225609 16 (E1U)--O -0.418902 1.225609 17 (A2U)--O -0.363886 0.935108 18 (E2G)--O -0.340007 1.402910 19 (E2G)--O -0.340007 1.402910 20 (E1G)--O -0.247906 1.122934 21 (E1G)--O -0.247906 1.122934 22 (E2U)--V 0.006894 1.355328 23 (E2U)--V 0.006894 1.355328 24 (A1G)--V 0.092238 0.907682 25 (E1U)--V 0.146385 0.951333 26 (E1U)--V 0.146385 0.951333 27 (B2G)--V 0.171432 1.645812 28 (E2G)--V 0.185965 1.183590 29 (E2G)--V 0.185965 1.183590 30 (B1U)--V 0.195217 1.106461 31 (E2G)--V 0.308722 1.469343 32 (E2G)--V 0.308722 1.469343 33 (E1U)--V 0.326889 1.515628 34 (E1U)--V 0.326889 1.515628 35 (B2U)--V 0.471259 1.448227 36 (A2U)--V 0.526180 1.984787 37 (A1G)--V 0.554346 1.686172 38 (B1U)--V 0.565834 2.929278 39 (A2G)--V 0.577357 1.894031 40 (A1G)--V 0.592583 1.516884 41 (E1G)--V 0.600631 2.026616 42 (E1G)--V 0.600631 2.026616 43 (E2G)--V 0.609800 2.508319 44 (E2G)--V 0.609800 2.508319 45 (E1U)--V 0.629529 1.963346 46 (E1U)--V 0.629529 1.963346 47 (E2U)--V 0.669101 2.200989 48 (E2U)--V 0.669101 2.200989 49 (B2G)--V 0.747931 2.249704 50 (E2G)--V 0.844044 2.753433 51 (E2G)--V 0.844044 2.753433 52 (B1U)--V 0.850273 3.047139 53 (E1U)--V 0.865185 2.480477 54 (E1U)--V 0.865185 2.480477 55 (A1G)--V 0.944894 2.627639 56 (E1U)--V 0.945522 2.519634 57 (E1U)--V 0.945522 2.519634 58 (A2G)--V 0.970310 3.007401 59 (E2G)--V 1.086974 2.092491 60 (E2G)--V 1.086974 2.092491 61 (E1U)--V 1.151773 2.300240 62 (E1U)--V 1.151773 2.300240 63 (B1U)--V 1.213578 2.434637 64 (B1G)--V 1.262357 2.403089 65 (A2U)--V 1.390217 2.525534 66 (E2G)--V 1.446446 2.512513 67 (E2G)--V 1.446446 2.512513 68 (E2U)--V 1.492310 2.679050 69 (E2U)--V 1.492310 2.679050 70 (E1G)--V 1.517033 2.696456 71 (E1G)--V 1.517033 2.696456 72 (A1G)--V 1.759160 2.933172 73 (B2U)--V 1.802325 3.175158 74 (A1G)--V 1.868472 3.230198 75 (B1U)--V 1.914670 3.057353 76 (E1U)--V 1.987981 3.513360 77 (E1U)--V 1.987981 3.513360 78 (E2G)--V 2.089710 3.700599 79 (E2G)--V 2.089710 3.700599 80 (E2U)--V 2.162307 3.351400 81 (E2U)--V 2.162307 3.351400 82 (E1U)--V 2.175324 3.579062 83 (E1U)--V 2.175324 3.579062 84 (E1G)--V 2.324103 3.578416 85 (E1G)--V 2.324103 3.578416 86 (B2G)--V 2.340848 3.556306 87 (E2G)--V 2.556230 4.097122 88 (E2G)--V 2.556230 4.097122 89 (A1U)--V 2.685530 3.957920 90 (E2G)--V 2.738563 4.490165 91 (E2G)--V 2.738563 4.490165 92 (E1U)--V 2.738669 4.593502 93 (E1U)--V 2.738669 4.593502 94 (B1U)--V 2.769906 4.209411 95 (A2G)--V 3.034461 5.003809 96 (B1U)--V 3.458413 5.278123 97 (A1G)--V 4.102955 10.209811 98 (E1U)--V 4.123320 10.218264 99 (E1U)--V 4.123320 10.218264 100 (E2G)--V 4.335428 10.144446 101 (E2G)--V 4.335428 10.144446 102 (B1U)--V 4.680379 10.409634 Total kinetic energy from orbitals= 2.302034815274D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Benzene Storage needed: 31758 in NPA, 42081 in NBO ( 33553616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.03178 2 C 1 S Val( 2S) 0.95447 -0.15322 3 C 1 S Ryd( 3S) 0.00057 1.28857 4 C 1 S Ryd( 4S) 0.00004 3.92296 5 C 1 px Val( 2p) 1.06869 -0.02537 6 C 1 px Ryd( 3p) 0.00453 0.70029 7 C 1 py Val( 2p) 1.19856 -0.04502 8 C 1 py Ryd( 3p) 0.00530 1.13649 9 C 1 pz Val( 2p) 0.99850 -0.09442 10 C 1 pz Ryd( 3p) 0.00064 0.62599 11 C 1 dxy Ryd( 3d) 0.00061 2.41378 12 C 1 dxz Ryd( 3d) 0.00053 1.96260 13 C 1 dyz Ryd( 3d) 0.00033 1.80742 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.40183 15 C 1 dz2 Ryd( 3d) 0.00042 2.29256 16 C 2 S Cor( 1S) 1.99908 -10.03178 17 C 2 S Val( 2S) 0.95447 -0.15322 18 C 2 S Ryd( 3S) 0.00057 1.28857 19 C 2 S Ryd( 4S) 0.00004 3.92296 20 C 2 px Val( 2p) 1.16610 -0.04011 21 C 2 px Ryd( 3p) 0.00511 1.02744 22 C 2 py Val( 2p) 1.10116 -0.03028 23 C 2 py Ryd( 3p) 0.00472 0.80934 24 C 2 pz Val( 2p) 0.99850 -0.09442 25 C 2 pz Ryd( 3p) 0.00064 0.62599 26 C 2 dxy Ryd( 3d) 0.00082 2.40481 27 C 2 dxz Ryd( 3d) 0.00038 1.84621 28 C 2 dyz Ryd( 3d) 0.00048 1.92380 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.41079 30 C 2 dz2 Ryd( 3d) 0.00042 2.29256 31 C 3 S Cor( 1S) 1.99908 -10.03178 32 C 3 S Val( 2S) 0.95447 -0.15322 33 C 3 S Ryd( 3S) 0.00057 1.28857 34 C 3 S Ryd( 4S) 0.00004 3.92296 35 C 3 px Val( 2p) 1.16610 -0.04011 36 C 3 px Ryd( 3p) 0.00511 1.02744 37 C 3 py Val( 2p) 1.10116 -0.03028 38 C 3 py Ryd( 3p) 0.00472 0.80934 39 C 3 pz Val( 2p) 0.99850 -0.09442 40 C 3 pz Ryd( 3p) 0.00064 0.62599 41 C 3 dxy Ryd( 3d) 0.00082 2.40481 42 C 3 dxz Ryd( 3d) 0.00038 1.84621 43 C 3 dyz Ryd( 3d) 0.00048 1.92380 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.41079 45 C 3 dz2 Ryd( 3d) 0.00042 2.29256 46 C 4 S Cor( 1S) 1.99908 -10.03178 47 C 4 S Val( 2S) 0.95447 -0.15322 48 C 4 S Ryd( 3S) 0.00057 1.28857 49 C 4 S Ryd( 4S) 0.00004 3.92296 50 C 4 px Val( 2p) 1.06869 -0.02537 51 C 4 px Ryd( 3p) 0.00453 0.70029 52 C 4 py Val( 2p) 1.19856 -0.04502 53 C 4 py Ryd( 3p) 0.00530 1.13649 54 C 4 pz Val( 2p) 0.99850 -0.09442 55 C 4 pz Ryd( 3p) 0.00064 0.62599 56 C 4 dxy Ryd( 3d) 0.00061 2.41378 57 C 4 dxz Ryd( 3d) 0.00053 1.96260 58 C 4 dyz Ryd( 3d) 0.00033 1.80742 59 C 4 dx2y2 Ryd( 3d) 0.00088 2.40183 60 C 4 dz2 Ryd( 3d) 0.00042 2.29256 61 C 5 S Cor( 1S) 1.99908 -10.03178 62 C 5 S Val( 2S) 0.95447 -0.15322 63 C 5 S Ryd( 3S) 0.00057 1.28857 64 C 5 S Ryd( 4S) 0.00004 3.92296 65 C 5 px Val( 2p) 1.16610 -0.04011 66 C 5 px Ryd( 3p) 0.00511 1.02744 67 C 5 py Val( 2p) 1.10116 -0.03028 68 C 5 py Ryd( 3p) 0.00472 0.80934 69 C 5 pz Val( 2p) 0.99850 -0.09442 70 C 5 pz Ryd( 3p) 0.00064 0.62599 71 C 5 dxy Ryd( 3d) 0.00082 2.40481 72 C 5 dxz Ryd( 3d) 0.00038 1.84621 73 C 5 dyz Ryd( 3d) 0.00048 1.92380 74 C 5 dx2y2 Ryd( 3d) 0.00068 2.41079 75 C 5 dz2 Ryd( 3d) 0.00042 2.29256 76 C 6 S Cor( 1S) 1.99908 -10.03178 77 C 6 S Val( 2S) 0.95447 -0.15322 78 C 6 S Ryd( 3S) 0.00057 1.28857 79 C 6 S Ryd( 4S) 0.00004 3.92296 80 C 6 px Val( 2p) 1.16610 -0.04011 81 C 6 px Ryd( 3p) 0.00511 1.02744 82 C 6 py Val( 2p) 1.10116 -0.03028 83 C 6 py Ryd( 3p) 0.00472 0.80934 84 C 6 pz Val( 2p) 0.99850 -0.09442 85 C 6 pz Ryd( 3p) 0.00064 0.62599 86 C 6 dxy Ryd( 3d) 0.00082 2.40481 87 C 6 dxz Ryd( 3d) 0.00038 1.84621 88 C 6 dyz Ryd( 3d) 0.00048 1.92380 89 C 6 dx2y2 Ryd( 3d) 0.00068 2.41079 90 C 6 dz2 Ryd( 3d) 0.00042 2.29256 91 H 7 S Val( 1S) 0.76593 0.10331 92 H 7 S Ryd( 2S) 0.00091 0.56710 93 H 8 S Val( 1S) 0.76593 0.10331 94 H 8 S Ryd( 2S) 0.00091 0.56710 95 H 9 S Val( 1S) 0.76593 0.10331 96 H 9 S Ryd( 2S) 0.00091 0.56710 97 H 10 S Val( 1S) 0.76593 0.10331 98 H 10 S Ryd( 2S) 0.00091 0.56710 99 H 11 S Val( 1S) 0.76593 0.10331 100 H 11 S Ryd( 2S) 0.00091 0.56710 101 H 12 S Val( 1S) 0.76593 0.10331 102 H 12 S Ryd( 2S) 0.00091 0.56710 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23316 1.99908 4.22022 0.01386 6.23316 C 2 -0.23316 1.99908 4.22022 0.01386 6.23316 C 3 -0.23316 1.99908 4.22022 0.01386 6.23316 C 4 -0.23316 1.99908 4.22022 0.01386 6.23316 C 5 -0.23316 1.99908 4.22022 0.01386 6.23316 C 6 -0.23316 1.99908 4.22022 0.01386 6.23316 H 7 0.23316 0.00000 0.76593 0.00091 0.76684 H 8 0.23316 0.00000 0.76593 0.00091 0.76684 H 9 0.23316 0.00000 0.76593 0.00091 0.76684 H 10 0.23316 0.00000 0.76593 0.00091 0.76684 H 11 0.23316 0.00000 0.76593 0.00091 0.76684 H 12 0.23316 0.00000 0.76593 0.00091 0.76684 ======================================================================= * Total * 0.00000 11.99447 29.91691 0.08863 42.00000 Natural Population -------------------------------------------------------- Core 11.99447 ( 99.9539% of 12) Valence 29.91691 ( 99.7230% of 30) Natural Minimal Basis 41.91137 ( 99.7890% of 42) Natural Rydberg Basis 0.08863 ( 0.2110% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 6 [core]2S( 0.95)2p( 3.27)3p( 0.01) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.76355 3.23645 6 12 0 3 3 3 0.43 2(2) 1.90 38.76355 3.23645 6 12 0 3 3 3 0.43 3(1) 1.80 38.76355 3.23645 6 12 0 3 3 3 0.43 4(2) 1.80 38.76355 3.23645 6 12 0 3 3 3 0.43 5(1) 1.70 38.76355 3.23645 6 12 0 3 3 3 0.43 6(2) 1.70 38.76355 3.23645 6 12 0 3 3 3 0.43 7(1) 1.60 40.76220 1.23780 6 15 0 0 0 3 0.43 8(2) 1.60 40.09598 1.90402 6 14 0 1 1 3 0.43 9(3) 1.60 40.76220 1.23780 6 15 0 0 0 3 0.43 10(1) 1.50 40.76220 1.23780 6 15 0 0 0 3 0.43 11(2) 1.50 40.76220 1.23780 6 15 0 0 0 3 0.43 12(1) 1.60 40.76220 1.23780 6 15 0 0 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99449 ( 99.954% of 12) Valence Lewis 28.76771 ( 95.892% of 30) ================== ============================ Total Lewis 40.76220 ( 97.053% of 42) ----------------------------------------------------- Valence non-Lewis 1.17694 ( 2.802% of 42) Rydberg non-Lewis 0.06086 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.23780 ( 2.947% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97973) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.7063 0.0308 -0.3826 0.0196 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0062 -0.0112 ( 50.00%) 0.7071* C 2 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.6844 0.0016 0.4204 0.0365 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0098 -0.0112 2. (1.66526) 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 -0.0132 0.0000 0.0098 -0.0178 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 -0.0132 0.0000 -0.0203 -0.0004 0.0000 0.0000 3. (1.97973) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.7063 -0.0308 -0.3826 0.0196 0.0000 0.0000 0.0149 0.0000 0.0000 0.0062 -0.0112 ( 50.00%) 0.7071* C 6 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.6844 -0.0016 0.4204 0.0365 0.0000 0.0000 0.0129 0.0000 0.0000 0.0098 -0.0112 4. (1.98226) BD ( 1) C 1 - H 12 ( 61.77%) 0.7859* C 1 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) -0.0003 0.5416 0.0127 -0.0013 0.0000 0.0000 0.8401 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0122 ( 38.23%) 0.6183* H 12 s(100.00%) 1.0000 0.0014 5. (1.97973) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 -0.5942 0.0079 -0.0008 -0.0218 -0.0324 0.8029 0.0168 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0161 0.0112 ( 50.00%) 0.7071* C 3 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 -0.5942 0.0079 -0.0008 -0.0218 -0.0324 -0.8029 -0.0168 0.0000 0.0000 0.0021 0.0000 0.0000 0.0161 0.0112 6. (1.98226) BD ( 1) C 2 - H 11 ( 61.77%) 0.7859* C 2 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) -0.0003 0.5416 0.0127 -0.0013 0.7276 -0.0134 0.4201 -0.0077 0.0000 0.0000 0.0167 0.0000 0.0000 0.0096 -0.0122 ( 38.23%) 0.6183* H 11 s(100.00%) 1.0000 0.0014 7. (1.97973) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.6844 0.0016 -0.4204 -0.0365 0.0000 0.0000 0.0129 0.0000 0.0000 0.0098 -0.0112 ( 50.00%) 0.7071* C 4 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.7063 0.0308 0.3826 -0.0196 0.0000 0.0000 0.0149 0.0000 0.0000 0.0062 -0.0112 8. (1.66526) 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 -0.0132 0.0000 -0.0203 0.0004 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 -0.0132 0.0000 0.0098 0.0178 0.0000 0.0000 9. (1.98226) BD ( 1) C 3 - H 10 ( 61.77%) 0.7859* C 3 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) -0.0003 0.5416 0.0127 -0.0013 0.7276 -0.0134 -0.4201 0.0077 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0096 -0.0122 ( 38.23%) 0.6183* H 10 s(100.00%) 1.0000 0.0014 10. (1.97973) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.7063 -0.0308 0.3826 -0.0196 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0062 -0.0112 ( 50.00%) 0.7071* C 5 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.6844 -0.0016 -0.4204 -0.0365 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0098 -0.0112 11. (1.98226) BD ( 1) C 4 - H 9 ( 61.77%) 0.7859* C 4 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) 0.0003 -0.5416 -0.0127 0.0013 0.0000 0.0000 0.8401 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 0.0122 ( 38.23%) 0.6183* H 9 s(100.00%) -1.0000 -0.0014 12. (1.97973) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.0218 -0.0324 0.8029 0.0168 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0161 -0.0112 ( 50.00%) 0.7071* C 6 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.0218 -0.0324 -0.8029 -0.0168 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0161 -0.0112 13. (1.66526) 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 -0.0132 0.0000 0.0105 0.0174 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 -0.0132 0.0000 0.0105 -0.0174 0.0000 0.0000 14. (1.98226) BD ( 1) C 5 - H 8 ( 61.77%) 0.7859* C 5 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) 0.0003 -0.5416 -0.0127 0.0013 0.7276 -0.0134 0.4201 -0.0077 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0096 0.0122 ( 38.23%) 0.6183* H 8 s(100.00%) -1.0000 -0.0014 15. (1.98226) BD ( 1) C 6 - H 7 ( 61.77%) 0.7859* C 6 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) 0.0003 -0.5416 -0.0127 0.0013 0.7276 -0.0134 -0.4201 0.0077 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0096 0.0122 ( 38.23%) 0.6183* H 7 s(100.00%) -1.0000 -0.0014 16. (1.99908) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00490) RY*( 1) C 1 s( 0.45%)p99.99( 91.94%)d16.98( 7.61%) 0.0000 -0.0126 0.0635 0.0173 0.0000 0.0000 0.0317 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.2734 0.0373 23. (0.00284) RY*( 2) C 1 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0000 0.0000 -0.0405 0.9911 0.0000 0.0000 0.0000 0.0000 0.1265 0.0000 0.0000 0.0000 0.0000 24. (0.00063) RY*( 3) C 1 s( 0.00%)p 1.00( 1.92%)d51.06( 98.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1383 0.0000 0.9892 -0.0485 0.0000 0.0000 25. (0.00043) RY*( 4) C 1 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9329 0.0000 -0.1465 -0.3288 0.0000 0.0000 26. (0.00025) RY*( 5) C 1 s( 97.15%)p 0.00( 0.08%)d 0.03( 2.77%) 0.0000 0.0028 0.9775 0.1267 0.0000 0.0000 -0.0201 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1637 0.0295 27. (0.00011) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d59.80( 98.36%) 0.0000 0.0000 0.0000 0.0000 0.0265 -0.1255 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 0.0000 0.0000 28. (0.00005) RY*( 7) C 1 s( 54.57%)p 0.00( 0.16%)d 0.83( 45.27%) 29. (0.00001) RY*( 8) C 1 s( 12.35%)p 0.58( 7.22%)d 6.51( 80.43%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.08%)d 8.03( 88.92%) 31. (0.00001) RY*(10) C 1 s( 35.51%)p 0.02( 0.66%)d 1.80( 63.83%) 32. (0.00490) RY*( 1) C 2 s( 0.45%)p99.99( 91.94%)d16.98( 7.61%) 0.0000 -0.0126 0.0635 0.0173 0.0274 0.8299 0.0158 0.4792 0.0000 0.0000 -0.2367 0.0000 0.0000 -0.1367 0.0373 33. (0.00284) RY*( 2) C 2 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0000 0.0000 0.0203 -0.4956 -0.0351 0.8584 0.0000 0.0000 0.0632 0.0000 0.0000 -0.1095 0.0000 34. (0.00063) RY*( 3) C 2 s( 0.00%)p 1.00( 1.92%)d51.06( 98.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1383 0.0000 -0.5366 0.8324 0.0000 0.0000 35. (0.00043) RY*( 4) C 2 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9329 0.0000 -0.2115 -0.2913 0.0000 0.0000 36. (0.00025) RY*( 5) C 2 s( 97.15%)p 0.00( 0.08%)d 0.03( 2.77%) 0.0000 0.0028 0.9775 0.1267 -0.0174 -0.0180 -0.0101 -0.0104 0.0000 0.0000 0.1417 0.0000 0.0000 0.0818 0.0295 37. (0.00011) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d59.80( 98.36%) 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0627 -0.0229 0.1087 0.0000 0.0000 -0.4959 0.0000 0.0000 0.8589 0.0000 38. (0.00005) RY*( 7) C 2 s( 54.57%)p 0.00( 0.16%)d 0.83( 45.27%) 39. (0.00001) RY*( 8) C 2 s( 5.41%)p 1.45( 7.83%)d16.05( 86.77%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.08%)d 8.03( 88.92%) 41. (0.00001) RY*(10) C 2 s( 42.46%)p 0.00( 0.04%)d 1.35( 57.50%) 42. (0.00490) RY*( 1) C 3 s( 0.45%)p99.99( 91.94%)d16.98( 7.61%) 0.0000 -0.0126 0.0635 0.0173 0.0274 0.8299 -0.0158 -0.4792 0.0000 0.0000 0.2367 0.0000 0.0000 -0.1367 0.0373 43. (0.00284) RY*( 2) C 3 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0000 0.0000 -0.0203 0.4956 -0.0351 0.8584 0.0000 0.0000 0.0632 0.0000 0.0000 0.1095 0.0000 44. (0.00063) RY*( 3) C 3 s( 0.00%)p 1.00( 1.92%)d51.06( 98.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1383 0.0000 0.5366 0.8324 0.0000 0.0000 45. (0.00043) RY*( 4) C 3 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9329 0.0000 -0.2115 0.2913 0.0000 0.0000 46. (0.00025) RY*( 5) C 3 s( 97.15%)p 0.00( 0.08%)d 0.03( 2.77%) 0.0000 0.0028 0.9775 0.1267 -0.0174 -0.0180 0.0101 0.0104 0.0000 0.0000 -0.1417 0.0000 0.0000 0.0818 0.0295 47. (0.00011) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d59.80( 98.36%) 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0627 0.0229 -0.1087 0.0000 0.0000 0.4959 0.0000 0.0000 0.8589 0.0000 48. (0.00005) RY*( 7) C 3 s( 54.57%)p 0.00( 0.16%)d 0.83( 45.27%) 49. (0.00001) RY*( 8) C 3 s( 5.41%)p 1.45( 7.83%)d16.05( 86.77%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.08%)d 8.03( 88.92%) 51. (0.00001) RY*(10) C 3 s( 42.46%)p 0.00( 0.04%)d 1.35( 57.50%) 52. (0.00490) RY*( 1) C 4 s( 0.45%)p99.99( 91.94%)d16.98( 7.61%) 0.0000 -0.0126 0.0635 0.0173 0.0000 0.0000 -0.0317 -0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.2734 0.0373 53. (0.00284) RY*( 2) C 4 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0000 0.0000 -0.0405 0.9911 0.0000 0.0000 0.0000 0.0000 -0.1265 0.0000 0.0000 0.0000 0.0000 54. (0.00063) RY*( 3) C 4 s( 0.00%)p 1.00( 1.92%)d51.06( 98.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1383 0.0000 0.9892 0.0485 0.0000 0.0000 55. (0.00043) RY*( 4) C 4 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9329 0.0000 -0.1465 0.3288 0.0000 0.0000 56. (0.00025) RY*( 5) C 4 s( 97.15%)p 0.00( 0.08%)d 0.03( 2.77%) 0.0000 0.0028 0.9775 0.1267 0.0000 0.0000 0.0201 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1637 0.0295 57. (0.00011) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d59.80( 98.36%) 0.0000 0.0000 0.0000 0.0000 -0.0265 0.1255 0.0000 0.0000 0.0000 0.0000 0.9917 0.0000 0.0000 0.0000 0.0000 58. (0.00005) RY*( 7) C 4 s( 54.57%)p 0.00( 0.16%)d 0.83( 45.27%) 59. (0.00001) RY*( 8) C 4 s( 12.35%)p 0.58( 7.22%)d 6.51( 80.43%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.08%)d 8.03( 88.92%) 61. (0.00001) RY*(10) C 4 s( 35.51%)p 0.02( 0.66%)d 1.80( 63.83%) 62. (0.00490) RY*( 1) C 5 s( 0.45%)p99.99( 91.94%)d16.98( 7.61%) 0.0000 -0.0126 0.0635 0.0173 -0.0274 -0.8299 -0.0158 -0.4792 0.0000 0.0000 -0.2367 0.0000 0.0000 -0.1367 0.0373 63. (0.00284) RY*( 2) C 5 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0000 0.0000 0.0203 -0.4956 -0.0351 0.8584 0.0000 0.0000 -0.0632 0.0000 0.0000 0.1095 0.0000 64. (0.00063) RY*( 3) C 5 s( 0.00%)p 1.00( 1.92%)d51.06( 98.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.1383 0.0000 -0.4526 0.8809 0.0000 0.0000 65. (0.00043) RY*( 4) C 5 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9329 0.0000 0.3580 0.0375 0.0000 0.0000 66. (0.00025) RY*( 5) C 5 s( 97.15%)p 0.00( 0.08%)d 0.03( 2.77%) 0.0000 0.0028 0.9775 0.1267 0.0174 0.0180 0.0101 0.0104 0.0000 0.0000 0.1417 0.0000 0.0000 0.0818 0.0295 67. (0.00011) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d59.80( 98.36%) 0.0000 0.0000 0.0000 0.0000 -0.0132 0.0627 0.0229 -0.1087 0.0000 0.0000 -0.4959 0.0000 0.0000 0.8589 0.0000 68. (0.00005) RY*( 7) C 5 s( 54.57%)p 0.00( 0.16%)d 0.83( 45.27%) 69. (0.00001) RY*( 8) C 5 s( 5.30%)p 1.48( 7.83%)d16.40( 86.87%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.08%)d 8.03( 88.92%) 71. (0.00001) RY*(10) C 5 s( 42.56%)p 0.00( 0.04%)d 1.35( 57.40%) 72. (0.00490) RY*( 1) C 6 s( 0.45%)p99.99( 91.94%)d16.98( 7.61%) 0.0000 -0.0126 0.0635 0.0173 -0.0274 -0.8299 0.0158 0.4792 0.0000 0.0000 0.2367 0.0000 0.0000 -0.1367 0.0373 73. (0.00284) RY*( 2) C 6 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0000 0.0000 -0.0203 0.4956 -0.0351 0.8584 0.0000 0.0000 -0.0632 0.0000 0.0000 -0.1095 0.0000 74. (0.00063) RY*( 3) C 6 s( 0.00%)p 1.00( 1.92%)d51.06( 98.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.1383 0.0000 0.4526 0.8809 0.0000 0.0000 75. (0.00043) RY*( 4) C 6 s( 0.00%)p 1.00( 87.04%)d 0.15( 12.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9329 0.0000 0.3580 -0.0375 0.0000 0.0000 76. (0.00025) RY*( 5) C 6 s( 97.15%)p 0.00( 0.08%)d 0.03( 2.77%) 0.0000 0.0028 0.9775 0.1267 0.0174 0.0180 -0.0101 -0.0104 0.0000 0.0000 -0.1417 0.0000 0.0000 0.0818 0.0295 77. (0.00011) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d59.80( 98.36%) 0.0000 0.0000 0.0000 0.0000 -0.0132 0.0627 -0.0229 0.1087 0.0000 0.0000 0.4959 0.0000 0.0000 0.8589 0.0000 78. (0.00005) RY*( 7) C 6 s( 54.57%)p 0.00( 0.16%)d 0.83( 45.27%) 79. (0.00001) RY*( 8) C 6 s( 5.30%)p 1.48( 7.83%)d16.40( 86.87%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.08%)d 8.03( 88.92%) 81. (0.00001) RY*(10) C 6 s( 42.56%)p 0.00( 0.04%)d 1.35( 57.40%) 82. (0.00091) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 83. (0.00091) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 84. (0.00091) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 85. (0.00091) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 86. (0.00091) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 87. (0.00091) RY*( 1) H 12 s(100.00%) -0.0014 1.0000 88. (0.01679) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.7063 0.0308 -0.3826 0.0196 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0062 -0.0112 ( 50.00%) -0.7071* C 2 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.6844 0.0016 0.4204 0.0365 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0098 -0.0112 89. (0.33262) 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 -0.0132 0.0000 0.0098 -0.0178 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 -0.0132 0.0000 -0.0203 -0.0004 0.0000 0.0000 90. (0.01679) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.7063 -0.0308 -0.3826 0.0196 0.0000 0.0000 0.0149 0.0000 0.0000 0.0062 -0.0112 ( 50.00%) -0.7071* C 6 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.6844 -0.0016 0.4204 0.0365 0.0000 0.0000 0.0129 0.0000 0.0000 0.0098 -0.0112 91. (0.01305) BD*( 1) C 1 - H 12 ( 38.23%) 0.6183* C 1 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) 0.0003 -0.5416 -0.0127 0.0013 0.0000 0.0000 -0.8401 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 0.0122 ( 61.77%) -0.7859* H 12 s(100.00%) -1.0000 -0.0014 92. (0.01679) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 -0.5942 0.0079 -0.0008 -0.0218 -0.0324 0.8029 0.0168 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0161 0.0112 ( 50.00%) -0.7071* C 3 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 -0.5942 0.0079 -0.0008 -0.0218 -0.0324 -0.8029 -0.0168 0.0000 0.0000 0.0021 0.0000 0.0000 0.0161 0.0112 93. (0.01305) BD*( 1) C 2 - H 11 ( 38.23%) 0.6183* C 2 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) 0.0003 -0.5416 -0.0127 0.0013 -0.7276 0.0134 -0.4201 0.0077 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0096 0.0122 ( 61.77%) -0.7859* H 11 s(100.00%) -1.0000 -0.0014 94. (0.01679) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.6844 0.0016 -0.4204 -0.0365 0.0000 0.0000 0.0129 0.0000 0.0000 0.0098 -0.0112 ( 50.00%) -0.7071* C 4 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.7063 0.0308 0.3826 -0.0196 0.0000 0.0000 0.0149 0.0000 0.0000 0.0062 -0.0112 95. (0.33262) 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 -0.0132 0.0000 -0.0203 0.0004 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 -0.0132 0.0000 0.0098 0.0178 0.0000 0.0000 96. (0.01305) BD*( 1) C 3 - H 10 ( 38.23%) 0.6183* C 3 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) 0.0003 -0.5416 -0.0127 0.0013 -0.7276 0.0134 0.4201 -0.0077 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0096 0.0122 ( 61.77%) -0.7859* H 10 s(100.00%) -1.0000 -0.0014 97. (0.01679) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 -0.7063 -0.0308 0.3826 -0.0196 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0062 -0.0112 ( 50.00%) -0.7071* C 5 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 0.5942 -0.0079 0.0008 0.6844 -0.0016 -0.4204 -0.0365 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0098 -0.0112 98. (0.01305) BD*( 1) C 4 - H 9 ( 38.23%) 0.6183* C 4 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) -0.0003 0.5416 0.0127 -0.0013 0.0000 0.0000 -0.8401 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0122 ( 61.77%) -0.7859* H 9 s(100.00%) 1.0000 0.0014 99. (0.01679) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 -0.5942 0.0079 -0.0008 0.0218 0.0324 -0.8029 -0.0168 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0161 0.0112 ( 50.00%) -0.7071* C 6 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 -0.5942 0.0079 -0.0008 0.0218 0.0324 0.8029 0.0168 0.0000 0.0000 0.0021 0.0000 0.0000 0.0161 0.0112 100. (0.33262) 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 -0.0132 0.0000 0.0105 0.0174 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 -0.0132 0.0000 0.0105 -0.0174 0.0000 0.0000 101. (0.01305) BD*( 1) C 5 - H 8 ( 38.23%) 0.6183* C 5 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) -0.0003 0.5416 0.0127 -0.0013 -0.7276 0.0134 -0.4201 0.0077 0.0000 0.0000 0.0167 0.0000 0.0000 0.0096 -0.0122 ( 61.77%) -0.7859* H 8 s(100.00%) 1.0000 0.0014 102. (0.01305) BD*( 1) C 6 - H 7 ( 38.23%) 0.6183* C 6 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.05%) -0.0003 0.5416 0.0127 -0.0013 -0.7276 0.0134 0.4201 -0.0077 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0096 -0.0122 ( 61.77%) -0.7859* H 7 s(100.00%) 1.0000 0.0014 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 330.0 90.0 333.8 3.8 90.0 146.2 3.8 2. BD ( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 210.0 90.0 206.2 3.8 90.0 33.8 3.8 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.8 3.8 90.0 86.2 3.8 7. BD ( 1) C 3 - C 4 90.0 210.0 90.0 213.8 3.8 90.0 26.2 3.8 8. BD ( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 153.8 3.8 90.0 326.2 3.8 12. BD ( 1) C 5 - C 6 90.0 90.0 90.0 93.8 3.8 90.0 266.2 3.8 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 89. BD*( 2) C 1 - C 2 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 95. BD*( 2) C 3 - C 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 100. BD*( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.74 1.98 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.46 1.41 0.041 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.74 1.98 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.46 1.41 0.041 1. BD ( 1) C 1 - C 2 / 90. BD*( 1) C 1 - C 6 2.83 1.30 0.054 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 1 - H 12 1.27 1.18 0.035 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 2 - C 3 2.83 1.30 0.054 1. BD ( 1) C 1 - C 2 / 93. BD*( 1) C 2 - H 11 1.27 1.18 0.035 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 3 - H 10 2.44 1.18 0.048 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 6 - H 7 2.44 1.18 0.048 2. BD ( 2) C 1 - C 2 / 45. RY*( 4) C 3 1.63 1.00 0.039 2. BD ( 2) C 1 - C 2 / 75. RY*( 4) C 6 1.63 1.00 0.039 2. BD ( 2) C 1 - C 2 / 95. BD*( 2) C 3 - C 4 20.87 0.29 0.069 2. BD ( 2) C 1 - C 2 /100. BD*( 2) C 5 - C 6 20.87 0.29 0.069 3. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.74 1.98 0.034 3. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.46 1.41 0.041 3. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.74 1.98 0.034 3. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.46 1.41 0.041 3. BD ( 1) C 1 - C 6 / 88. BD*( 1) C 1 - C 2 2.83 1.30 0.054 3. BD ( 1) C 1 - C 6 / 91. BD*( 1) C 1 - H 12 1.27 1.18 0.035 3. BD ( 1) C 1 - C 6 / 93. BD*( 1) C 2 - H 11 2.44 1.18 0.048 3. BD ( 1) C 1 - C 6 / 99. BD*( 1) C 5 - C 6 2.83 1.30 0.054 3. BD ( 1) C 1 - C 6 /101. BD*( 1) C 5 - H 8 2.44 1.18 0.048 3. BD ( 1) C 1 - C 6 /102. BD*( 1) C 6 - H 7 1.27 1.18 0.035 4. BD ( 1) C 1 - H 12 / 32. RY*( 1) C 2 1.13 1.80 0.040 4. BD ( 1) C 1 - H 12 / 72. RY*( 1) C 6 1.13 1.80 0.040 4. BD ( 1) C 1 - H 12 / 88. BD*( 1) C 1 - C 2 0.91 1.12 0.029 4. BD ( 1) C 1 - H 12 / 90. BD*( 1) C 1 - C 6 0.91 1.12 0.029 4. BD ( 1) C 1 - H 12 / 92. BD*( 1) C 2 - C 3 3.71 1.12 0.058 4. BD ( 1) C 1 - H 12 / 99. BD*( 1) C 5 - C 6 3.71 1.12 0.058 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.74 1.98 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.46 1.41 0.041 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.74 1.98 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.46 1.41 0.041 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 1 - C 2 2.83 1.30 0.054 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 1 - H 12 2.44 1.18 0.048 5. BD ( 1) C 2 - C 3 / 93. BD*( 1) C 2 - H 11 1.27 1.18 0.035 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 3 - C 4 2.83 1.30 0.054 5. BD ( 1) C 2 - C 3 / 96. BD*( 1) C 3 - H 10 1.27 1.18 0.035 5. BD ( 1) C 2 - C 3 / 98. BD*( 1) C 4 - H 9 2.44 1.18 0.048 6. BD ( 1) C 2 - H 11 / 22. RY*( 1) C 1 1.13 1.80 0.040 6. BD ( 1) C 2 - H 11 / 42. RY*( 1) C 3 1.13 1.80 0.040 6. BD ( 1) C 2 - H 11 / 88. BD*( 1) C 1 - C 2 0.91 1.12 0.029 6. BD ( 1) C 2 - H 11 / 90. BD*( 1) C 1 - C 6 3.71 1.12 0.058 6. BD ( 1) C 2 - H 11 / 92. BD*( 1) C 2 - C 3 0.91 1.12 0.029 6. BD ( 1) C 2 - H 11 / 94. BD*( 1) C 3 - C 4 3.71 1.12 0.058 7. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.74 1.98 0.034 7. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.46 1.41 0.041 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.74 1.98 0.034 7. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.46 1.41 0.041 7. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 2 - C 3 2.83 1.30 0.054 7. BD ( 1) C 3 - C 4 / 93. BD*( 1) C 2 - H 11 2.44 1.18 0.048 7. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 3 - H 10 1.27 1.18 0.035 7. BD ( 1) C 3 - C 4 / 97. BD*( 1) C 4 - C 5 2.83 1.30 0.054 7. BD ( 1) C 3 - C 4 / 98. BD*( 1) C 4 - H 9 1.27 1.18 0.035 7. BD ( 1) C 3 - C 4 /101. BD*( 1) C 5 - H 8 2.44 1.18 0.048 8. BD ( 2) C 3 - C 4 / 35. RY*( 4) C 2 1.63 1.00 0.039 8. BD ( 2) C 3 - C 4 / 65. RY*( 4) C 5 1.63 1.00 0.039 8. BD ( 2) C 3 - C 4 / 89. BD*( 2) C 1 - C 2 20.87 0.29 0.069 8. BD ( 2) C 3 - C 4 /100. BD*( 2) C 5 - C 6 20.87 0.29 0.069 9. BD ( 1) C 3 - H 10 / 32. RY*( 1) C 2 1.13 1.80 0.040 9. BD ( 1) C 3 - H 10 / 52. RY*( 1) C 4 1.13 1.80 0.040 9. BD ( 1) C 3 - H 10 / 88. BD*( 1) C 1 - C 2 3.71 1.12 0.058 9. BD ( 1) C 3 - H 10 / 92. BD*( 1) C 2 - C 3 0.91 1.12 0.029 9. BD ( 1) C 3 - H 10 / 94. BD*( 1) C 3 - C 4 0.91 1.12 0.029 9. BD ( 1) C 3 - H 10 / 97. BD*( 1) C 4 - C 5 3.71 1.12 0.058 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.74 1.98 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.46 1.41 0.041 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.74 1.98 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.46 1.41 0.041 10. BD ( 1) C 4 - C 5 / 94. BD*( 1) C 3 - C 4 2.83 1.30 0.054 10. BD ( 1) C 4 - C 5 / 96. BD*( 1) C 3 - H 10 2.44 1.18 0.048 10. BD ( 1) C 4 - C 5 / 98. BD*( 1) C 4 - H 9 1.27 1.18 0.035 10. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 5 - C 6 2.83 1.30 0.054 10. BD ( 1) C 4 - C 5 /101. BD*( 1) C 5 - H 8 1.27 1.18 0.035 10. BD ( 1) C 4 - C 5 /102. BD*( 1) C 6 - H 7 2.44 1.18 0.048 11. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.13 1.80 0.040 11. BD ( 1) C 4 - H 9 / 62. RY*( 1) C 5 1.13 1.80 0.040 11. BD ( 1) C 4 - H 9 / 92. BD*( 1) C 2 - C 3 3.71 1.12 0.058 11. BD ( 1) C 4 - H 9 / 94. BD*( 1) C 3 - C 4 0.91 1.12 0.029 11. BD ( 1) C 4 - H 9 / 97. BD*( 1) C 4 - C 5 0.91 1.12 0.029 11. BD ( 1) C 4 - H 9 / 99. BD*( 1) C 5 - C 6 3.71 1.12 0.058 12. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.74 1.98 0.034 12. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.46 1.41 0.041 12. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.74 1.98 0.034 12. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.46 1.41 0.041 12. BD ( 1) C 5 - C 6 / 90. BD*( 1) C 1 - C 6 2.83 1.30 0.054 12. BD ( 1) C 5 - C 6 / 91. BD*( 1) C 1 - H 12 2.44 1.18 0.048 12. BD ( 1) C 5 - C 6 / 97. BD*( 1) C 4 - C 5 2.83 1.30 0.054 12. BD ( 1) C 5 - C 6 / 98. BD*( 1) C 4 - H 9 2.44 1.18 0.048 12. BD ( 1) C 5 - C 6 /101. BD*( 1) C 5 - H 8 1.27 1.18 0.035 12. BD ( 1) C 5 - C 6 /102. BD*( 1) C 6 - H 7 1.27 1.18 0.035 13. BD ( 2) C 5 - C 6 / 25. RY*( 4) C 1 1.63 1.00 0.039 13. BD ( 2) C 5 - C 6 / 55. RY*( 4) C 4 1.63 1.00 0.039 13. BD ( 2) C 5 - C 6 / 89. BD*( 2) C 1 - C 2 20.87 0.29 0.069 13. BD ( 2) C 5 - C 6 / 95. BD*( 2) C 3 - C 4 20.87 0.29 0.069 14. BD ( 1) C 5 - H 8 / 52. RY*( 1) C 4 1.13 1.80 0.040 14. BD ( 1) C 5 - H 8 / 72. RY*( 1) C 6 1.13 1.80 0.040 14. BD ( 1) C 5 - H 8 / 90. BD*( 1) C 1 - C 6 3.71 1.12 0.058 14. BD ( 1) C 5 - H 8 / 94. BD*( 1) C 3 - C 4 3.71 1.12 0.058 14. BD ( 1) C 5 - H 8 / 97. BD*( 1) C 4 - C 5 0.91 1.12 0.029 14. BD ( 1) C 5 - H 8 / 99. BD*( 1) C 5 - C 6 0.91 1.12 0.029 15. BD ( 1) C 6 - H 7 / 22. RY*( 1) C 1 1.13 1.80 0.040 15. BD ( 1) C 6 - H 7 / 62. RY*( 1) C 5 1.13 1.80 0.040 15. BD ( 1) C 6 - H 7 / 88. BD*( 1) C 1 - C 2 3.71 1.12 0.058 15. BD ( 1) C 6 - H 7 / 90. BD*( 1) C 1 - C 6 0.91 1.12 0.029 15. BD ( 1) C 6 - H 7 / 97. BD*( 1) C 4 - C 5 3.71 1.12 0.058 15. BD ( 1) C 6 - H 7 / 99. BD*( 1) C 5 - C 6 0.91 1.12 0.029 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.66 10.75 0.119 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.66 10.75 0.119 16. CR ( 1) C 1 / 92. BD*( 1) C 2 - C 3 0.76 10.64 0.080 16. CR ( 1) C 1 / 93. BD*( 1) C 2 - H 11 0.70 10.52 0.077 16. CR ( 1) C 1 / 99. BD*( 1) C 5 - C 6 0.76 10.64 0.080 16. CR ( 1) C 1 /102. BD*( 1) C 6 - H 7 0.70 10.52 0.077 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.66 10.75 0.119 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.66 10.75 0.119 17. CR ( 1) C 2 / 90. BD*( 1) C 1 - C 6 0.76 10.64 0.080 17. CR ( 1) C 2 / 91. BD*( 1) C 1 - H 12 0.70 10.52 0.077 17. CR ( 1) C 2 / 94. BD*( 1) C 3 - C 4 0.76 10.64 0.080 17. CR ( 1) C 2 / 96. BD*( 1) C 3 - H 10 0.70 10.52 0.077 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.66 10.75 0.119 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.66 10.75 0.119 18. CR ( 1) C 3 / 88. BD*( 1) C 1 - C 2 0.76 10.64 0.080 18. CR ( 1) C 3 / 93. BD*( 1) C 2 - H 11 0.70 10.52 0.077 18. CR ( 1) C 3 / 97. BD*( 1) C 4 - C 5 0.76 10.64 0.080 18. CR ( 1) C 3 / 98. BD*( 1) C 4 - H 9 0.70 10.52 0.077 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.66 10.75 0.119 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.66 10.75 0.119 19. CR ( 1) C 4 / 92. BD*( 1) C 2 - C 3 0.76 10.64 0.080 19. CR ( 1) C 4 / 96. BD*( 1) C 3 - H 10 0.70 10.52 0.077 19. CR ( 1) C 4 / 99. BD*( 1) C 5 - C 6 0.76 10.64 0.080 19. CR ( 1) C 4 /101. BD*( 1) C 5 - H 8 0.70 10.52 0.077 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.66 10.75 0.119 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.66 10.75 0.119 20. CR ( 1) C 5 / 90. BD*( 1) C 1 - C 6 0.76 10.64 0.080 20. CR ( 1) C 5 / 94. BD*( 1) C 3 - C 4 0.76 10.64 0.080 20. CR ( 1) C 5 / 98. BD*( 1) C 4 - H 9 0.70 10.52 0.077 20. CR ( 1) C 5 /102. BD*( 1) C 6 - H 7 0.70 10.52 0.077 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.66 10.75 0.119 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.66 10.75 0.119 21. CR ( 1) C 6 / 88. BD*( 1) C 1 - C 2 0.76 10.64 0.080 21. CR ( 1) C 6 / 91. BD*( 1) C 1 - H 12 0.70 10.52 0.077 21. CR ( 1) C 6 / 97. BD*( 1) C 4 - C 5 0.76 10.64 0.080 21. CR ( 1) C 6 /101. BD*( 1) C 5 - H 8 0.70 10.52 0.077 89. BD*( 2) C 1 - C 2 / 25. RY*( 4) C 1 1.90 0.71 0.080 89. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 2 1.90 0.71 0.080 95. BD*( 2) C 3 - C 4 / 45. RY*( 4) C 3 1.90 0.71 0.080 95. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 4 1.90 0.71 0.080 100. BD*( 2) C 5 - C 6 / 65. RY*( 4) C 5 1.90 0.71 0.080 100. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 6 1.90 0.71 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.97973 -0.68779 90(g),92(g),96(v),102(v) 43(v),73(v),91(g),93(g) 42(v),72(v) 2. BD ( 2) C 1 - C 2 1.66526 -0.23906 95(v),100(v),45(v),75(v) 3. BD ( 1) C 1 - C 6 1.97973 -0.68779 88(g),99(g),93(v),101(v) 33(v),63(v),91(g),102(g) 32(v),62(v) 4. BD ( 1) C 1 - H 12 1.98226 -0.51353 92(v),99(v),32(v),72(v) 88(g),90(g) 5. BD ( 1) C 2 - C 3 1.97973 -0.68779 88(g),94(g),91(v),98(v) 23(v),53(v),93(g),96(g) 22(v),52(v) 6. BD ( 1) C 2 - H 11 1.98226 -0.51353 90(v),94(v),22(v),42(v) 88(g),92(g) 7. BD ( 1) C 3 - C 4 1.97973 -0.68779 92(g),97(g),93(v),101(v) 33(v),63(v),96(g),98(g) 32(v),62(v) 8. BD ( 2) C 3 - C 4 1.66526 -0.23906 89(v),100(v),35(v),65(v) 9. BD ( 1) C 3 - H 10 1.98226 -0.51353 88(v),97(v),32(v),52(v) 92(g),94(g) 10. BD ( 1) C 4 - C 5 1.97973 -0.68779 94(g),99(g),96(v),102(v) 43(v),73(v),98(g),101(g) 42(v),72(v) 11. BD ( 1) C 4 - H 9 1.98226 -0.51353 92(v),99(v),42(v),62(v) 94(g),97(g) 12. BD ( 1) C 5 - C 6 1.97973 -0.68779 90(g),97(g),91(v),98(v) 23(v),53(v),101(g),102(g) 22(v),52(v) 13. BD ( 2) C 5 - C 6 1.66526 -0.23906 89(v),95(v),25(v),55(v) 14. BD ( 1) C 5 - H 8 1.98226 -0.51353 90(v),94(v),52(v),72(v) 97(g),99(g) 15. BD ( 1) C 6 - H 7 1.98226 -0.51353 88(v),97(v),22(v),62(v) 90(g),99(g) 16. CR ( 1) C 1 1.99908 -10.03216 33(v),73(v),92(v),99(v) 93(v),102(v) 17. CR ( 1) C 2 1.99908 -10.03216 23(v),43(v),90(v),94(v) 91(v),96(v) 18. CR ( 1) C 3 1.99908 -10.03216 33(v),53(v),88(v),97(v) 93(v),98(v) 19. CR ( 1) C 4 1.99908 -10.03216 43(v),63(v),92(v),99(v) 96(v),101(v) 20. CR ( 1) C 5 1.99908 -10.03216 53(v),73(v),90(v),94(v) 98(v),102(v) 21. CR ( 1) C 6 1.99908 -10.03216 23(v),63(v),88(v),97(v) 91(v),101(v) 22. RY*( 1) C 1 0.00490 1.28788 23. RY*( 2) C 1 0.00284 0.71801 24. RY*( 3) C 1 0.00063 1.93573 25. RY*( 4) C 1 0.00043 0.75607 26. RY*( 5) C 1 0.00025 1.12387 27. RY*( 6) C 1 0.00011 2.38139 28. RY*( 7) C 1 0.00005 3.45137 29. RY*( 8) C 1 0.00001 2.31880 30. RY*( 9) C 1 0.00000 1.70484 31. RY*( 10) C 1 0.00001 2.85635 32. RY*( 1) C 2 0.00490 1.28788 33. RY*( 2) C 2 0.00284 0.71801 34. RY*( 3) C 2 0.00063 1.93573 35. RY*( 4) C 2 0.00043 0.75607 36. RY*( 5) C 2 0.00025 1.12387 37. RY*( 6) C 2 0.00011 2.38139 38. RY*( 7) C 2 0.00005 3.45137 39. RY*( 8) C 2 0.00001 2.18679 40. RY*( 9) C 2 0.00000 1.70484 41. RY*( 10) C 2 0.00001 2.98836 42. RY*( 1) C 3 0.00490 1.28788 43. RY*( 2) C 3 0.00284 0.71801 44. RY*( 3) C 3 0.00063 1.93573 45. RY*( 4) C 3 0.00043 0.75607 46. RY*( 5) C 3 0.00025 1.12387 47. RY*( 6) C 3 0.00011 2.38139 48. RY*( 7) C 3 0.00005 3.45137 49. RY*( 8) C 3 0.00001 2.18679 50. RY*( 9) C 3 0.00000 1.70484 51. RY*( 10) C 3 0.00001 2.98836 52. RY*( 1) C 4 0.00490 1.28788 53. RY*( 2) C 4 0.00284 0.71801 54. RY*( 3) C 4 0.00063 1.93573 55. RY*( 4) C 4 0.00043 0.75607 56. RY*( 5) C 4 0.00025 1.12387 57. RY*( 6) C 4 0.00011 2.38139 58. RY*( 7) C 4 0.00005 3.45137 59. RY*( 8) C 4 0.00001 2.31880 60. RY*( 9) C 4 0.00000 1.70484 61. RY*( 10) C 4 0.00001 2.85635 62. RY*( 1) C 5 0.00490 1.28788 63. RY*( 2) C 5 0.00284 0.71801 64. RY*( 3) C 5 0.00063 1.93573 65. RY*( 4) C 5 0.00043 0.75607 66. RY*( 5) C 5 0.00025 1.12387 67. RY*( 6) C 5 0.00011 2.38139 68. RY*( 7) C 5 0.00005 3.45137 69. RY*( 8) C 5 0.00001 2.18483 70. RY*( 9) C 5 0.00000 1.70484 71. RY*( 10) C 5 0.00001 2.99033 72. RY*( 1) C 6 0.00490 1.28788 73. RY*( 2) C 6 0.00284 0.71801 74. RY*( 3) C 6 0.00063 1.93573 75. RY*( 4) C 6 0.00043 0.75607 76. RY*( 5) C 6 0.00025 1.12387 77. RY*( 6) C 6 0.00011 2.38139 78. RY*( 7) C 6 0.00005 3.45137 79. RY*( 8) C 6 0.00001 2.18483 80. RY*( 9) C 6 0.00000 1.70484 81. RY*( 10) C 6 0.00001 2.99033 82. RY*( 1) H 7 0.00091 0.56633 83. RY*( 1) H 8 0.00091 0.56633 84. RY*( 1) H 9 0.00091 0.56633 85. RY*( 1) H 10 0.00091 0.56633 86. RY*( 1) H 11 0.00091 0.56633 87. RY*( 1) H 12 0.00091 0.56633 88. BD*( 1) C 1 - C 2 0.01679 0.60927 89. BD*( 2) C 1 - C 2 0.33262 0.04896 95(v),100(v),25(g),35(g) 90. BD*( 1) C 1 - C 6 0.01679 0.60927 91. BD*( 1) C 1 - H 12 0.01305 0.49170 92. BD*( 1) C 2 - C 3 0.01679 0.60927 93. BD*( 1) C 2 - H 11 0.01305 0.49170 94. BD*( 1) C 3 - C 4 0.01679 0.60927 95. BD*( 2) C 3 - C 4 0.33262 0.04896 89(v),100(v),45(g),55(g) 96. BD*( 1) C 3 - H 10 0.01305 0.49170 97. BD*( 1) C 4 - C 5 0.01679 0.60927 98. BD*( 1) C 4 - H 9 0.01305 0.49170 99. BD*( 1) C 5 - C 6 0.01679 0.60927 100. BD*( 2) C 5 - C 6 0.33262 0.04896 89(v),95(v),65(g),75(g) 101. BD*( 1) C 5 - H 8 0.01305 0.49170 102. BD*( 1) C 6 - H 7 0.01305 0.49170 ------------------------------- Total Lewis 40.76220 ( 97.0529%) Valence non-Lewis 1.17694 ( 2.8022%) Rydberg non-Lewis 0.06086 ( 0.1449%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H6\AVANAARTSEN\25-Jan-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\B enzene\\0,1\C\C,1,1.382374613\C,2,1.382374613,1,120.\C,3,1.382374613,2 ,120.,1,0.,0\C,4,1.382374613,3,120.,2,0.,0\C,5,1.382374613,4,120.,3,0. ,0\H,6,1.079936355,5,120.,4,180.,0\H,5,1.079936355,4,120.,3,180.,0\H,4 ,1.079936355,3,120.,2,-180.,0\H,3,1.079936355,2,120.,1,-180.,0\H,2,1.0 79936355,1,120.,6,-180.,0\H,1,1.079936355,2,120.,3,-180.,0\\Version=EM 64L-G09RevD.01\State=1-A1G\HF=-232.2472919\RMSD=8.026e-09\Dipole=0.,0. ,0.\Quadrupole=1.7113044,-3.4226087,1.7113044,0.,0.,0.\PG=D06H [3C2'(H 1C1.C1H1)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 11:19:08 2019.