Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608899/Gau-4567.inp" -scrdir="/scratch/webmo-5066/608899/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4568. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- Benzene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 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 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 -0.000000 1.424500 5 6 0 2.467306 -0.000000 0.000000 6 6 0 1.233653 -0.000000 -0.712250 7 1 0 1.233653 -0.000000 -1.802250 8 1 0 3.411274 -0.000000 -0.545000 9 1 0 3.411274 -0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 H 3.939000 5.029000 4.355242 2.514500 0.000000 11 H 3.454536 4.355242 5.029000 4.355242 2.514500 12 H 2.184034 2.514500 4.355242 5.029000 4.355242 11 12 11 H 0.000000 12 H 2.514500 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 1.424500 -0.000000 2 6 0 -1.233653 0.712250 -0.000000 3 6 0 -1.233653 -0.712250 0.000000 4 6 0 -0.000000 -1.424500 -0.000000 5 6 0 1.233653 -0.712250 -0.000000 6 6 0 1.233653 0.712250 -0.000000 7 1 0 2.177621 1.257250 -0.000000 8 1 0 2.177621 -1.257250 -0.000000 9 1 0 -0.000000 -2.514500 -0.000000 10 1 0 -2.177621 -1.257250 -0.000000 11 1 0 -2.177621 1.257250 -0.000000 12 1 0 0.000000 2.514500 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 5.4832511 2.7416256 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 199.7225838961 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= 6.30D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E1U) (E1U) (E2G) (E2G) (B1U) (B2U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (B2U) (A1G) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (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=15690931. 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) = -232.244511840 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0119 ********************************************************************** 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) (B1U) (A2U) (A2G) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U) (A2G) (A1G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E2G) (E2G) (E2U) (E2U) (E1G) (E1G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (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 -- -10.19516 -10.19494 -10.19494 -10.19449 -10.19449 Alpha occ. eigenvalues -- -10.19427 -0.83318 -0.73331 -0.73331 -0.59475 Alpha occ. eigenvalues -- -0.59475 -0.51184 -0.46492 -0.43069 -0.41518 Alpha occ. eigenvalues -- -0.41518 -0.35057 -0.34126 -0.34126 -0.24288 Alpha occ. eigenvalues -- -0.24288 Alpha virt. eigenvalues -- -0.00237 -0.00237 0.09153 0.14437 0.14437 Alpha virt. eigenvalues -- 0.14987 0.17540 0.17540 0.18358 0.29160 Alpha virt. eigenvalues -- 0.29160 0.30397 0.30397 0.48246 0.51736 Alpha virt. eigenvalues -- 0.52972 0.53769 0.54170 0.58922 0.58922 Alpha virt. eigenvalues -- 0.59253 0.60467 0.60467 0.62207 0.62207 Alpha virt. eigenvalues -- 0.66496 0.66496 0.73988 0.82957 0.83981 Alpha virt. eigenvalues -- 0.83981 0.87077 0.87077 0.92783 0.92783 Alpha virt. eigenvalues -- 0.93712 0.93918 1.07332 1.07332 1.12515 Alpha virt. eigenvalues -- 1.12515 1.18014 1.26287 1.40749 1.42262 Alpha virt. eigenvalues -- 1.42262 1.47862 1.47862 1.51281 1.51281 Alpha virt. eigenvalues -- 1.74953 1.76525 1.85216 1.86507 1.96109 Alpha virt. eigenvalues -- 1.96109 2.02254 2.02254 2.11365 2.11365 Alpha virt. eigenvalues -- 2.13087 2.13087 2.28182 2.28182 2.28456 Alpha virt. eigenvalues -- 2.52945 2.52945 2.60271 2.65149 2.65149 Alpha virt. eigenvalues -- 2.69082 2.69082 2.74480 2.98327 3.32849 Alpha virt. eigenvalues -- 4.05118 4.10960 4.10960 4.32414 4.32414 Alpha virt. eigenvalues -- 4.64113 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O Eigenvalues -- -10.19516 -10.19494 -10.19494 -10.19449 -10.19449 1 1 C 1S 0.40517 0.00000 0.57312 0.00000 0.57331 2 2S 0.01966 0.00000 0.02824 0.00000 0.02864 3 2PX 0.00000 0.00029 0.00000 0.00021 0.00000 4 2PY 0.00015 0.00000 -0.00002 0.00000 -0.00022 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00255 0.00000 -0.00577 0.00000 -0.01100 7 3PX 0.00000 -0.00151 0.00000 -0.00140 0.00000 8 3PY -0.00037 0.00000 0.00030 0.00000 0.00220 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00403 0.00000 -0.00553 0.00000 -0.00501 11 4YY -0.00391 0.00000 -0.00545 0.00000 -0.00521 12 4ZZ -0.00403 0.00000 -0.00551 0.00000 -0.00538 13 4XY 0.00000 -0.00008 0.00000 -0.00013 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 0.40517 0.49633 0.28656 0.49650 -0.28665 17 2S 0.01966 0.02445 0.01412 0.02480 -0.01432 18 2PX -0.00013 0.00009 -0.00012 0.00012 -0.00019 19 2PY 0.00007 0.00012 -0.00023 -0.00019 -0.00010 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00255 -0.00500 -0.00289 -0.00953 0.00550 22 3PX 0.00032 -0.00061 0.00052 -0.00130 0.00156 23 3PY -0.00019 -0.00052 0.00121 0.00156 0.00050 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00394 -0.00471 -0.00279 -0.00452 0.00249 26 4YY -0.00400 -0.00480 -0.00270 -0.00433 0.00261 27 4ZZ -0.00403 -0.00477 -0.00276 -0.00466 0.00269 28 4XY -0.00006 -0.00001 -0.00005 0.00005 -0.00011 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00071 0.21651 98 2S -0.00348 0.11221 0.15372 99 11 H 1S -0.00000 -0.00001 -0.00071 0.21651 100 2S -0.00015 -0.00071 -0.00348 0.11221 0.15372 101 12 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00071 102 2S 0.00001 -0.00000 -0.00015 -0.00071 -0.00348 101 102 101 12 H 1S 0.21651 102 2S 0.11221 0.15372 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.71031 3 2PX 0.74463 4 2PY 0.74304 5 2PZ 0.55770 6 3S 0.53032 7 3PX 0.17875 8 3PY 0.23225 9 3PZ 0.43495 10 4XX 0.00067 11 4YY 0.01451 12 4ZZ -0.02430 13 4XY 0.00989 14 4XZ 0.00565 15 4YZ 0.00170 16 2 C 1S 1.99187 17 2S 0.71031 18 2PX 0.74344 19 2PY 0.74423 20 2PZ 0.55770 21 3S 0.53032 22 3PX 0.21888 23 3PY 0.19212 24 3PZ 0.43495 25 4XX 0.00945 26 4YY 0.00253 27 4ZZ -0.02430 28 4XY 0.01309 29 4XZ 0.00269 30 4YZ 0.00466 31 3 C 1S 1.99187 32 2S 0.71031 33 2PX 0.74344 34 2PY 0.74423 35 2PZ 0.55770 36 3S 0.53032 37 3PX 0.21888 38 3PY 0.19212 39 3PZ 0.43495 40 4XX 0.00945 41 4YY 0.00253 42 4ZZ -0.02430 43 4XY 0.01309 44 4XZ 0.00269 45 4YZ 0.00466 46 4 C 1S 1.99187 47 2S 0.71031 48 2PX 0.74463 49 2PY 0.74304 50 2PZ 0.55770 51 3S 0.53032 52 3PX 0.17875 53 3PY 0.23225 54 3PZ 0.43495 55 4XX 0.00067 56 4YY 0.01451 57 4ZZ -0.02430 58 4XY 0.00989 59 4XZ 0.00565 60 4YZ 0.00170 61 5 C 1S 1.99187 62 2S 0.71031 63 2PX 0.74344 64 2PY 0.74423 65 2PZ 0.55770 66 3S 0.53032 67 3PX 0.21888 68 3PY 0.19212 69 3PZ 0.43495 70 4XX 0.00945 71 4YY 0.00253 72 4ZZ -0.02430 73 4XY 0.01309 74 4XZ 0.00269 75 4YZ 0.00466 76 6 C 1S 1.99187 77 2S 0.71031 78 2PX 0.74344 79 2PY 0.74423 80 2PZ 0.55770 81 3S 0.53032 82 3PX 0.21888 83 3PY 0.19212 84 3PZ 0.43495 85 4XX 0.00945 86 4YY 0.00253 87 4ZZ -0.02430 88 4XY 0.01309 89 4XZ 0.00269 90 4YZ 0.00466 91 7 H 1S 0.53153 92 2S 0.33653 93 8 H 1S 0.53153 94 2S 0.33653 95 9 H 1S 0.53153 96 2S 0.33653 97 10 H 1S 0.53153 98 2S 0.33653 99 11 H 1S 0.53153 100 2S 0.33653 101 12 H 1S 0.53153 102 2S 0.33653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867329 0.539969 -0.031636 -0.035567 -0.031636 0.539969 2 C 0.539969 4.867329 0.539969 -0.031636 -0.035567 -0.031636 3 C -0.031636 0.539969 4.867329 0.539969 -0.031636 -0.035567 4 C -0.035567 -0.031636 0.539969 4.867329 0.539969 -0.031636 5 C -0.031636 -0.035567 -0.031636 0.539969 4.867329 0.539969 6 C 0.539969 -0.031636 -0.035567 -0.031636 0.539969 4.867329 7 H -0.041865 0.004214 0.000450 0.004214 -0.041865 0.358364 8 H 0.004214 0.000450 0.004214 -0.041865 0.358364 -0.041865 9 H 0.000450 0.004214 -0.041865 0.358364 -0.041865 0.004214 10 H 0.004214 -0.041865 0.358364 -0.041865 0.004214 0.000450 11 H -0.041865 0.358364 -0.041865 0.004214 0.000450 0.004214 12 H 0.358364 -0.041865 0.004214 0.000450 0.004214 -0.041865 7 8 9 10 11 12 1 C -0.041865 0.004214 0.000450 0.004214 -0.041865 0.358364 2 C 0.004214 0.000450 0.004214 -0.041865 0.358364 -0.041865 3 C 0.000450 0.004214 -0.041865 0.358364 -0.041865 0.004214 4 C 0.004214 -0.041865 0.358364 -0.041865 0.004214 0.000450 5 C -0.041865 0.358364 -0.041865 0.004214 0.000450 0.004214 6 C 0.358364 -0.041865 0.004214 0.000450 0.004214 -0.041865 7 H 0.594646 -0.004903 -0.000153 0.000012 -0.000153 -0.004903 8 H -0.004903 0.594646 -0.004903 -0.000153 0.000012 -0.000153 9 H -0.000153 -0.004903 0.594646 -0.004903 -0.000153 0.000012 10 H 0.000012 -0.000153 -0.004903 0.594646 -0.004903 -0.000153 11 H -0.000153 0.000012 -0.000153 -0.004903 0.594646 -0.004903 12 H -0.004903 -0.000153 0.000012 -0.000153 -0.004903 0.594646 Mulliken charges: 1 1 C -0.131940 2 C -0.131940 3 C -0.131940 4 C -0.131940 5 C -0.131940 6 C -0.131940 7 H 0.131940 8 H 0.131940 9 H 0.131940 10 H 0.131940 11 H 0.131940 12 H 0.131940 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): = 471.7600 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= -31.2310 YY= -31.2310 ZZ= -38.9759 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5816 YY= 2.5816 ZZ= -5.1633 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= -277.3233 YYYY= -277.3233 ZZZZ= -40.7664 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -92.4411 XXZZ= -62.4806 YYZZ= -62.4806 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.997225838961D+02 E-N=-9.364311698459D+02 KE= 2.295024054950D+02 Symmetry AG KE= 7.395839719376D+01 Symmetry B1G KE= 3.741492120767D+01 Symmetry B2G KE= 2.219549730464D+00 Symmetry B3G KE= 2.219549730464D+00 Symmetry AU KE=-3.757650318556D-16 Symmetry B1U KE= 1.857142322968D+00 Symmetry B2U KE= 7.169460990979D+01 Symmetry B3U KE= 4.013823539991D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.195157 15.873540 2 (E1U)--O -10.194940 15.878045 3 (E1U)--O -10.194940 15.878045 4 (E2G)--O -10.194485 15.886438 5 (E2G)--O -10.194485 15.886438 6 (B1U)--O -10.194268 15.893879 7 (A1G)--O -0.833177 1.461559 8 (E1U)--O -0.733315 1.567892 9 (E1U)--O -0.733315 1.567892 10 (E2G)--O -0.594751 1.440725 11 (E2G)--O -0.594751 1.440725 12 (A1G)--O -0.511839 0.936639 13 (B1U)--O -0.464915 1.303910 14 (B2U)--O -0.430694 1.419601 15 (E1U)--O -0.415180 1.203580 16 (E1U)--O -0.415180 1.203580 17 (A2U)--O -0.350575 0.928571 18 (E2G)--O -0.341264 1.380298 19 (E2G)--O -0.341264 1.380298 20 (E1G)--O -0.242885 1.109775 21 (E1G)--O -0.242885 1.109775 22 (E2U)--V -0.002368 1.350638 23 (E2U)--V -0.002368 1.350638 24 (A1G)--V 0.091527 0.910679 25 (E1U)--V 0.144371 0.963171 26 (E1U)--V 0.144371 0.963171 27 (B2G)--V 0.149873 1.645354 28 (E2G)--V 0.175400 1.260829 29 (E2G)--V 0.175400 1.260829 30 (B1U)--V 0.183577 1.173890 31 (E2G)--V 0.291600 1.514185 32 (E2G)--V 0.291600 1.514185 33 (E1U)--V 0.303975 1.554500 34 (E1U)--V 0.303975 1.554500 35 (B2U)--V 0.482458 1.486386 36 (B1U)--V 0.517355 2.917844 37 (A2U)--V 0.529720 2.014939 38 (A2G)--V 0.537687 1.999249 39 (A1G)--V 0.541702 1.670426 40 (E2G)--V 0.589216 2.408204 41 (E2G)--V 0.589216 2.408204 42 (A1G)--V 0.592531 1.499918 43 (E1G)--V 0.604668 2.060528 44 (E1G)--V 0.604668 2.060528 45 (E1U)--V 0.622074 2.011216 46 (E1U)--V 0.622074 2.011216 47 (E2U)--V 0.664964 2.195294 48 (E2U)--V 0.664964 2.195294 49 (B2G)--V 0.739882 2.208454 50 (B1U)--V 0.829574 2.981799 51 (E2G)--V 0.839805 2.744355 52 (E2G)--V 0.839805 2.744355 53 (E1U)--V 0.870769 2.525013 54 (E1U)--V 0.870769 2.525013 55 (E1U)--V 0.927834 2.386934 56 (E1U)--V 0.927834 2.386934 57 (A2G)--V 0.937122 2.815155 58 (A1G)--V 0.939178 2.626612 59 (E2G)--V 1.073317 2.046973 60 (E2G)--V 1.073317 2.046973 61 (E1U)--V 1.125153 2.272064 62 (E1U)--V 1.125153 2.272064 63 (B1U)--V 1.180144 2.283638 64 (B1G)--V 1.262871 2.385253 65 (A2U)--V 1.407494 2.532175 66 (E2G)--V 1.422620 2.493356 67 (E2G)--V 1.422620 2.493356 68 (E2U)--V 1.478623 2.637474 69 (E2U)--V 1.478623 2.637474 70 (E1G)--V 1.512808 2.676679 71 (E1G)--V 1.512808 2.676679 72 (A1G)--V 1.749529 2.925113 73 (B2U)--V 1.765252 3.131150 74 (A1G)--V 1.852163 3.196472 75 (B1U)--V 1.865073 2.983678 76 (E1U)--V 1.961092 3.441308 77 (E1U)--V 1.961092 3.441308 78 (E2G)--V 2.022543 3.577372 79 (E2G)--V 2.022543 3.577372 80 (E1U)--V 2.113650 3.501463 81 (E1U)--V 2.113650 3.501463 82 (E2U)--V 2.130873 3.307298 83 (E2U)--V 2.130873 3.307298 84 (E1G)--V 2.281821 3.515947 85 (E1G)--V 2.281821 3.515947 86 (B2G)--V 2.284556 3.482484 87 (E2G)--V 2.529454 3.977015 88 (E2G)--V 2.529454 3.977015 89 (A1U)--V 2.602713 3.862467 90 (E2G)--V 2.651490 4.376465 91 (E2G)--V 2.651490 4.376465 92 (E1U)--V 2.690818 4.459708 93 (E1U)--V 2.690818 4.459708 94 (B1U)--V 2.744799 4.107003 95 (A2G)--V 2.983267 4.820356 96 (B1U)--V 3.328486 5.104215 97 (A1G)--V 4.051182 10.138299 98 (E1U)--V 4.109603 10.151432 99 (E1U)--V 4.109603 10.151432 100 (E2G)--V 4.324142 10.103783 101 (E2G)--V 4.324142 10.103783 102 (B1U)--V 4.641126 10.364906 Total kinetic energy from orbitals= 2.295024054950D+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 ( 104856784 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.05489 2 C 1 S Val( 2S) 0.97936 -0.18530 3 C 1 S Ryd( 3S) 0.00048 1.15554 4 C 1 S Ryd( 4S) 0.00003 4.05387 5 C 1 px Val( 2p) 1.05543 -0.03648 6 C 1 px Ryd( 3p) 0.00411 0.69466 7 C 1 py Val( 2p) 1.19146 -0.05164 8 C 1 py Ryd( 3p) 0.00501 1.10725 9 C 1 pz Val( 2p) 0.99863 -0.10035 10 C 1 pz Ryd( 3p) 0.00060 0.62684 11 C 1 dxy Ryd( 3d) 0.00060 2.36653 12 C 1 dxz Ryd( 3d) 0.00050 1.92899 13 C 1 dyz Ryd( 3d) 0.00027 1.79179 14 C 1 dx2y2 Ryd( 3d) 0.00093 2.33780 15 C 1 dz2 Ryd( 3d) 0.00044 2.25174 16 C 2 S Cor( 1S) 1.99915 -10.05489 17 C 2 S Val( 2S) 0.97936 -0.18530 18 C 2 S Ryd( 3S) 0.00048 1.15554 19 C 2 S Ryd( 4S) 0.00003 4.05387 20 C 2 px Val( 2p) 1.15745 -0.04785 21 C 2 px Ryd( 3p) 0.00479 1.00411 22 C 2 py Val( 2p) 1.08944 -0.04027 23 C 2 py Ryd( 3p) 0.00434 0.79781 24 C 2 pz Val( 2p) 0.99863 -0.10035 25 C 2 pz Ryd( 3p) 0.00060 0.62684 26 C 2 dxy Ryd( 3d) 0.00085 2.34498 27 C 2 dxz Ryd( 3d) 0.00033 1.82609 28 C 2 dyz Ryd( 3d) 0.00044 1.89469 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.35935 30 C 2 dz2 Ryd( 3d) 0.00044 2.25174 31 C 3 S Cor( 1S) 1.99915 -10.05489 32 C 3 S Val( 2S) 0.97936 -0.18530 33 C 3 S Ryd( 3S) 0.00048 1.15554 34 C 3 S Ryd( 4S) 0.00003 4.05387 35 C 3 px Val( 2p) 1.15745 -0.04785 36 C 3 px Ryd( 3p) 0.00479 1.00411 37 C 3 py Val( 2p) 1.08944 -0.04027 38 C 3 py Ryd( 3p) 0.00434 0.79781 39 C 3 pz Val( 2p) 0.99863 -0.10035 40 C 3 pz Ryd( 3p) 0.00060 0.62684 41 C 3 dxy Ryd( 3d) 0.00085 2.34498 42 C 3 dxz Ryd( 3d) 0.00033 1.82609 43 C 3 dyz Ryd( 3d) 0.00044 1.89469 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.35935 45 C 3 dz2 Ryd( 3d) 0.00044 2.25174 46 C 4 S Cor( 1S) 1.99915 -10.05489 47 C 4 S Val( 2S) 0.97936 -0.18530 48 C 4 S Ryd( 3S) 0.00048 1.15554 49 C 4 S Ryd( 4S) 0.00003 4.05387 50 C 4 px Val( 2p) 1.05543 -0.03648 51 C 4 px Ryd( 3p) 0.00411 0.69466 52 C 4 py Val( 2p) 1.19146 -0.05164 53 C 4 py Ryd( 3p) 0.00501 1.10725 54 C 4 pz Val( 2p) 0.99863 -0.10035 55 C 4 pz Ryd( 3p) 0.00060 0.62684 56 C 4 dxy Ryd( 3d) 0.00060 2.36653 57 C 4 dxz Ryd( 3d) 0.00050 1.92899 58 C 4 dyz Ryd( 3d) 0.00027 1.79179 59 C 4 dx2y2 Ryd( 3d) 0.00093 2.33780 60 C 4 dz2 Ryd( 3d) 0.00044 2.25174 61 C 5 S Cor( 1S) 1.99915 -10.05489 62 C 5 S Val( 2S) 0.97936 -0.18530 63 C 5 S Ryd( 3S) 0.00048 1.15554 64 C 5 S Ryd( 4S) 0.00003 4.05387 65 C 5 px Val( 2p) 1.15745 -0.04785 66 C 5 px Ryd( 3p) 0.00479 1.00411 67 C 5 py Val( 2p) 1.08944 -0.04027 68 C 5 py Ryd( 3p) 0.00434 0.79781 69 C 5 pz Val( 2p) 0.99863 -0.10035 70 C 5 pz Ryd( 3p) 0.00060 0.62684 71 C 5 dxy Ryd( 3d) 0.00085 2.34498 72 C 5 dxz Ryd( 3d) 0.00033 1.82609 73 C 5 dyz Ryd( 3d) 0.00044 1.89469 74 C 5 dx2y2 Ryd( 3d) 0.00068 2.35935 75 C 5 dz2 Ryd( 3d) 0.00044 2.25174 76 C 6 S Cor( 1S) 1.99915 -10.05489 77 C 6 S Val( 2S) 0.97936 -0.18530 78 C 6 S Ryd( 3S) 0.00048 1.15554 79 C 6 S Ryd( 4S) 0.00003 4.05387 80 C 6 px Val( 2p) 1.15745 -0.04785 81 C 6 px Ryd( 3p) 0.00479 1.00411 82 C 6 py Val( 2p) 1.08944 -0.04027 83 C 6 py Ryd( 3p) 0.00434 0.79781 84 C 6 pz Val( 2p) 0.99863 -0.10035 85 C 6 pz Ryd( 3p) 0.00060 0.62684 86 C 6 dxy Ryd( 3d) 0.00085 2.34498 87 C 6 dxz Ryd( 3d) 0.00033 1.82609 88 C 6 dyz Ryd( 3d) 0.00044 1.89469 89 C 6 dx2y2 Ryd( 3d) 0.00068 2.35935 90 C 6 dz2 Ryd( 3d) 0.00044 2.25174 91 H 7 S Val( 1S) 0.76222 0.09527 92 H 7 S Ryd( 2S) 0.00079 0.56793 93 H 8 S Val( 1S) 0.76222 0.09527 94 H 8 S Ryd( 2S) 0.00079 0.56793 95 H 9 S Val( 1S) 0.76222 0.09527 96 H 9 S Ryd( 2S) 0.00079 0.56793 97 H 10 S Val( 1S) 0.76222 0.09527 98 H 10 S Ryd( 2S) 0.00079 0.56793 99 H 11 S Val( 1S) 0.76222 0.09527 100 H 11 S Ryd( 2S) 0.00079 0.56793 101 H 12 S Val( 1S) 0.76222 0.09527 102 H 12 S Ryd( 2S) 0.00079 0.56793 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23699 1.99915 4.22488 0.01296 6.23699 C 2 -0.23699 1.99915 4.22488 0.01296 6.23699 C 3 -0.23699 1.99915 4.22488 0.01296 6.23699 C 4 -0.23699 1.99915 4.22488 0.01296 6.23699 C 5 -0.23699 1.99915 4.22488 0.01296 6.23699 C 6 -0.23699 1.99915 4.22488 0.01296 6.23699 H 7 0.23699 0.00000 0.76222 0.00079 0.76301 H 8 0.23699 0.00000 0.76222 0.00079 0.76301 H 9 0.23699 0.00000 0.76222 0.00079 0.76301 H 10 0.23699 0.00000 0.76222 0.00079 0.76301 H 11 0.23699 0.00000 0.76222 0.00079 0.76301 H 12 0.23699 0.00000 0.76222 0.00079 0.76301 ======================================================================= * Total * -0.00000 11.99488 29.92257 0.08255 42.00000 Natural Population -------------------------------------------------------- Core 11.99488 ( 99.9574% of 12) Valence 29.92257 ( 99.7419% of 30) Natural Minimal Basis 41.91745 ( 99.8035% of 42) Natural Rydberg Basis 0.08255 ( 0.1965% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.25)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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 38.80162 3.19838 6 12 0 3 3 3 0.44 2(2) 1.90 38.80162 3.19838 6 12 0 3 3 3 0.44 3(1) 1.80 38.80162 3.19838 6 12 0 3 3 3 0.44 4(2) 1.80 38.80162 3.19838 6 12 0 3 3 3 0.44 5(1) 1.70 38.80162 3.19838 6 12 0 3 3 3 0.44 6(2) 1.70 38.80162 3.19838 6 12 0 3 3 3 0.44 7(1) 1.60 40.80050 1.19950 6 15 0 0 0 3 0.44 8(2) 1.60 40.13421 1.86579 6 14 0 1 1 3 0.44 9(3) 1.60 40.80050 1.19950 6 15 0 0 0 3 0.44 10(1) 1.50 40.80050 1.19950 6 15 0 0 0 3 0.44 11(2) 1.50 40.13421 1.86579 6 14 0 1 1 3 0.44 12(3) 1.50 40.80050 1.19950 6 15 0 0 0 3 0.44 13(1) 1.60 40.80050 1.19950 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99490 ( 99.957% of 12) Valence Lewis 28.80561 ( 96.019% of 30) ================== ============================ Total Lewis 40.80050 ( 97.144% of 42) ----------------------------------------------------- Valence non-Lewis 1.14329 ( 2.722% of 42) Rydberg non-Lewis 0.05621 ( 0.134% of 42) ================== ============================ Total non-Lewis 1.19950 ( 2.856% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98344) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.7064 -0.0290 -0.3882 0.0184 0.0000 0.0000 0.0150 0.0000 0.0000 0.0070 -0.0114 ( 50.00%) 0.7071* C 2 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.6893 -0.0014 0.4176 0.0343 0.0000 0.0000 0.0136 0.0000 0.0000 0.0095 -0.0114 2. (1.98344) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.7064 0.0290 -0.3882 0.0184 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0070 -0.0114 ( 50.00%) 0.7071* C 6 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.6893 0.0014 0.4176 0.0343 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0095 -0.0114 3. (1.66545) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0095 -0.0160 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 -0.0186 0.0003 0.0000 0.0000 4. (1.98477) BD ( 1) C 1 - H 12 ( 61.92%) 0.7869* C 1 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0003 0.5494 0.0118 -0.0010 -0.0000 -0.0000 0.8350 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0125 ( 38.08%) 0.6171* H 12 s(100.00%) 1.0000 0.0012 5. (1.98344) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.0170 -0.0305 -0.8058 -0.0159 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0165 -0.0114 ( 50.00%) 0.7071* C 3 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.0170 -0.0305 0.8058 0.0159 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0165 -0.0114 6. (1.66545) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0091 -0.0162 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0091 0.0162 0.0000 0.0000 7. (1.98477) BD ( 1) C 2 - H 11 ( 61.92%) 0.7869* C 2 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0118 0.0010 0.7232 -0.0110 -0.4175 0.0063 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0102 0.0125 ( 38.08%) 0.6171* H 11 s(100.00%) -1.0000 -0.0012 8. (1.98344) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.6893 -0.0014 -0.4176 -0.0343 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0095 -0.0114 ( 50.00%) 0.7071* C 4 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.7064 -0.0290 0.3882 -0.0184 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0070 -0.0114 9. (1.98477) BD ( 1) C 3 - H 10 ( 61.92%) 0.7869* C 3 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0118 0.0010 0.7232 -0.0110 0.4175 -0.0063 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0102 0.0125 ( 38.08%) 0.6171* H 10 s(100.00%) -1.0000 -0.0012 10. (1.98344) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.7064 0.0290 0.3882 -0.0184 0.0000 0.0000 0.0150 0.0000 0.0000 0.0070 -0.0114 ( 50.00%) 0.7071* C 5 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.6893 0.0014 -0.4176 -0.0343 0.0000 0.0000 0.0136 0.0000 0.0000 0.0095 -0.0114 11. (1.66545) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0095 0.0160 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 -0.0186 -0.0003 0.0000 0.0000 12. (1.98477) BD ( 1) C 4 - H 9 ( 61.92%) 0.7869* C 4 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0118 0.0010 0.0000 0.0000 0.8350 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.0125 ( 38.08%) 0.6171* H 9 s(100.00%) -1.0000 -0.0012 13. (1.98344) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) 0.0000 -0.5905 0.0073 -0.0006 -0.0170 -0.0305 -0.8058 -0.0159 0.0000 0.0000 0.0014 0.0000 0.0000 0.0165 0.0114 ( 50.00%) 0.7071* C 6 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) 0.0000 -0.5905 0.0073 -0.0006 -0.0170 -0.0305 0.8058 0.0159 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0165 0.0114 14. (1.98477) BD ( 1) C 5 - H 8 ( 61.92%) 0.7869* C 5 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0003 0.5494 0.0118 -0.0010 0.7232 -0.0110 -0.4175 0.0063 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0102 -0.0125 ( 38.08%) 0.6171* H 8 s(100.00%) 1.0000 0.0012 15. (1.98477) BD ( 1) C 6 - H 7 ( 61.92%) 0.7869* C 6 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0003 0.5494 0.0118 -0.0010 0.7232 -0.0110 0.4175 -0.0063 0.0000 0.0000 0.0177 0.0000 0.0000 0.0102 -0.0125 ( 38.08%) 0.6171* H 7 s(100.00%) 1.0000 0.0012 16. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 17. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 18. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 19. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 20. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 21. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 22. (0.00471) RY*( 1) C 1 s( 0.43%)p99.99( 92.48%)d16.46( 7.09%) 0.0000 -0.0128 0.0634 0.0114 -0.0000 -0.0000 0.0290 0.9612 0.0000 0.0000 0.0000 0.0000 0.0000 0.2650 0.0263 23. (0.00258) RY*( 2) C 1 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%) -0.0000 0.0000 0.0000 -0.0000 -0.0378 0.9901 -0.0000 -0.0000 0.0000 0.0000 0.1353 0.0000 0.0000 -0.0000 0.0000 24. (0.00060) RY*( 3) C 1 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0925 0.0000 0.9951 -0.0337 0.0000 0.0000 25. (0.00034) RY*( 4) C 1 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9341 0.0000 -0.0984 -0.3430 0.0000 0.0000 26. (0.00019) RY*( 5) C 1 s( 94.51%)p 0.00( 0.04%)d 0.06( 5.45%) -0.0000 0.0030 0.9643 0.1230 -0.0000 -0.0000 -0.0198 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2211 0.0747 27. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 1.88%)d52.29( 98.12%) 28. (0.00004) RY*( 7) C 1 s( 57.82%)p 0.00( 0.10%)d 0.73( 42.08%) 29. (0.00001) RY*( 8) C 1 s( 10.74%)p 0.65( 6.99%)d 7.66( 82.27%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.90%)d 7.40( 88.10%) 31. (0.00001) RY*(10) C 1 s( 36.53%)p 0.01( 0.44%)d 1.73( 63.02%) 32. (0.00471) RY*( 1) C 2 s( 0.43%)p99.99( 92.48%)d16.46( 7.09%) 0.0000 -0.0128 0.0634 0.0114 -0.0251 -0.8324 0.0145 0.4806 -0.0000 -0.0000 0.2295 -0.0000 -0.0000 -0.1325 0.0263 33. (0.00258) RY*( 2) C 2 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0189 0.4950 -0.0327 0.8574 0.0000 0.0000 -0.0677 0.0000 0.0000 -0.1172 -0.0000 34. (0.00060) RY*( 3) C 2 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0925 0.0000 0.4683 0.8787 0.0000 0.0000 35. (0.00034) RY*( 4) C 2 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9341 0.0000 0.3462 -0.0863 0.0000 0.0000 36. (0.00019) RY*( 5) C 2 s( 94.51%)p 0.00( 0.04%)d 0.06( 5.45%) -0.0000 0.0030 0.9643 0.1230 0.0172 0.0047 -0.0099 -0.0027 0.0000 0.0000 -0.1915 0.0000 0.0000 0.1106 0.0747 37. (0.00009) RY*( 6) C 2 s( 0.00%)p 1.00( 1.88%)d52.29( 98.12%) 38. (0.00004) RY*( 7) C 2 s( 57.82%)p 0.00( 0.10%)d 0.73( 42.08%) 39. (0.00001) RY*( 8) C 2 s( 5.71%)p 1.30( 7.42%)d15.23( 86.88%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.90%)d 7.40( 88.10%) 41. (0.00000) RY*(10) C 2 s( 41.57%)p 0.00( 0.02%)d 1.41( 58.41%) 42. (0.00471) RY*( 1) C 3 s( 0.43%)p99.99( 92.48%)d16.46( 7.09%) 0.0000 -0.0128 0.0634 0.0114 -0.0251 -0.8324 -0.0145 -0.4806 -0.0000 -0.0000 -0.2295 -0.0000 -0.0000 -0.1325 0.0263 43. (0.00258) RY*( 2) C 3 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%) -0.0000 0.0000 0.0000 0.0000 0.0189 -0.4950 -0.0327 0.8574 0.0000 0.0000 -0.0677 0.0000 0.0000 0.1172 -0.0000 44. (0.00060) RY*( 3) C 3 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0925 0.0000 -0.4683 0.8787 0.0000 0.0000 45. (0.00034) RY*( 4) C 3 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9341 0.0000 0.3462 0.0863 0.0000 0.0000 46. (0.00019) RY*( 5) C 3 s( 94.51%)p 0.00( 0.04%)d 0.06( 5.45%) -0.0000 0.0030 0.9643 0.1230 0.0172 0.0047 0.0099 0.0027 0.0000 0.0000 0.1915 0.0000 0.0000 0.1106 0.0747 47. (0.00009) RY*( 6) C 3 s( 0.00%)p 1.00( 1.88%)d52.29( 98.12%) 48. (0.00004) RY*( 7) C 3 s( 57.82%)p 0.00( 0.10%)d 0.73( 42.08%) 49. (0.00001) RY*( 8) C 3 s( 5.71%)p 1.30( 7.42%)d15.23( 86.88%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.90%)d 7.40( 88.10%) 51. (0.00000) RY*(10) C 3 s( 41.57%)p 0.00( 0.02%)d 1.41( 58.41%) 52. (0.00471) RY*( 1) C 4 s( 0.43%)p99.99( 92.48%)d16.46( 7.09%) 0.0000 -0.0128 0.0634 0.0114 0.0000 0.0000 -0.0290 -0.9612 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2650 0.0263 53. (0.00258) RY*( 2) C 4 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%) -0.0000 0.0000 -0.0000 0.0000 -0.0378 0.9901 0.0000 -0.0000 0.0000 0.0000 -0.1353 0.0000 0.0000 0.0000 -0.0000 54. (0.00060) RY*( 3) C 4 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0925 0.0000 0.9951 0.0337 0.0000 0.0000 55. (0.00034) RY*( 4) C 4 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9341 0.0000 -0.0984 0.3430 0.0000 0.0000 56. (0.00019) RY*( 5) C 4 s( 94.51%)p 0.00( 0.04%)d 0.06( 5.45%) -0.0000 0.0030 0.9643 0.1230 -0.0000 -0.0000 0.0198 0.0055 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.2211 0.0747 57. (0.00009) RY*( 6) C 4 s( 0.00%)p 1.00( 1.88%)d52.29( 98.12%) 58. (0.00004) RY*( 7) C 4 s( 57.82%)p 0.00( 0.10%)d 0.73( 42.08%) 59. (0.00001) RY*( 8) C 4 s( 10.74%)p 0.65( 6.99%)d 7.66( 82.27%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.90%)d 7.40( 88.10%) 61. (0.00001) RY*(10) C 4 s( 36.53%)p 0.01( 0.44%)d 1.73( 63.02%) 62. (0.00471) RY*( 1) C 5 s( 0.43%)p99.99( 92.48%)d16.46( 7.09%) 0.0000 -0.0128 0.0634 0.0114 0.0251 0.8324 -0.0145 -0.4806 0.0000 0.0000 0.2295 0.0000 0.0000 -0.1325 0.0263 63. (0.00258) RY*( 2) C 5 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0189 0.4950 -0.0327 0.8574 0.0000 0.0000 0.0677 0.0000 0.0000 0.1172 -0.0000 64. (0.00060) RY*( 3) C 5 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0925 0.0000 0.5268 0.8449 0.0000 0.0000 65. (0.00034) RY*( 4) C 5 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9341 0.0000 -0.2478 0.2567 0.0000 0.0000 66. (0.00019) RY*( 5) C 5 s( 94.51%)p 0.00( 0.04%)d 0.06( 5.45%) -0.0000 0.0030 0.9643 0.1230 -0.0172 -0.0047 0.0099 0.0027 0.0000 0.0000 -0.1915 0.0000 0.0000 0.1106 0.0747 67. (0.00009) RY*( 6) C 5 s( 0.00%)p 1.00( 1.88%)d52.29( 98.12%) 68. (0.00004) RY*( 7) C 5 s( 57.82%)p 0.00( 0.10%)d 0.73( 42.08%) 69. (0.00001) RY*( 8) C 5 s( 5.71%)p 1.30( 7.42%)d15.23( 86.88%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.90%)d 7.40( 88.10%) 71. (0.00000) RY*(10) C 5 s( 41.57%)p 0.00( 0.02%)d 1.41( 58.41%) 72. (0.00471) RY*( 1) C 6 s( 0.43%)p99.99( 92.48%)d16.46( 7.09%) 0.0000 -0.0128 0.0634 0.0114 0.0251 0.8324 0.0145 0.4806 0.0000 0.0000 -0.2295 0.0000 0.0000 -0.1325 0.0263 73. (0.00258) RY*( 2) C 6 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%) 0.0000 -0.0000 -0.0000 -0.0000 0.0189 -0.4950 -0.0327 0.8574 0.0000 0.0000 0.0677 0.0000 0.0000 -0.1172 0.0000 74. (0.00060) RY*( 3) C 6 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.0925 0.0000 -0.5268 0.8449 0.0000 0.0000 75. (0.00034) RY*( 4) C 6 s( 0.00%)p 1.00( 87.27%)d 0.15( 12.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9341 0.0000 -0.2478 -0.2567 0.0000 0.0000 76. (0.00019) RY*( 5) C 6 s( 94.51%)p 0.00( 0.04%)d 0.06( 5.45%) -0.0000 0.0030 0.9643 0.1230 -0.0172 -0.0047 -0.0099 -0.0027 0.0000 0.0000 0.1915 0.0000 0.0000 0.1106 0.0747 77. (0.00009) RY*( 6) C 6 s( 0.00%)p 1.00( 1.88%)d52.29( 98.12%) 78. (0.00004) RY*( 7) C 6 s( 57.82%)p 0.00( 0.10%)d 0.73( 42.08%) 79. (0.00001) RY*( 8) C 6 s( 5.71%)p 1.30( 7.42%)d15.23( 86.88%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.90%)d 7.40( 88.10%) 81. (0.00000) RY*(10) C 6 s( 41.57%)p 0.00( 0.02%)d 1.41( 58.41%) 82. (0.00080) RY*( 1) H 7 s(100.00%) -0.0012 1.0000 83. (0.00080) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 84. (0.00080) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 85. (0.00080) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 86. (0.00080) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 87. (0.00080) RY*( 1) H 12 s(100.00%) -0.0012 1.0000 88. (0.01370) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.7064 -0.0290 -0.3882 0.0184 0.0000 0.0000 0.0150 0.0000 0.0000 0.0070 -0.0114 ( 50.00%) -0.7071* C 2 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.6893 -0.0014 0.4176 0.0343 0.0000 0.0000 0.0136 0.0000 0.0000 0.0095 -0.0114 89. (0.01370) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.7064 0.0290 -0.3882 0.0184 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0070 -0.0114 ( 50.00%) -0.7071* C 6 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.6893 0.0014 0.4176 0.0343 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0095 -0.0114 90. (0.33267) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0095 -0.0160 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 -0.0186 0.0003 0.0000 0.0000 91. (0.01051) BD*( 1) C 1 - H 12 ( 38.08%) 0.6171* C 1 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0118 0.0010 0.0000 0.0000 -0.8350 0.0127 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0205 0.0125 ( 61.92%) -0.7869* H 12 s(100.00%) -1.0000 -0.0012 92. (0.01370) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.0170 -0.0305 -0.8058 -0.0159 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0165 -0.0114 ( 50.00%) -0.7071* C 3 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.0170 -0.0305 0.8058 0.0159 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0165 -0.0114 93. (0.33267) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0091 -0.0162 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0091 0.0162 0.0000 0.0000 94. (0.01051) BD*( 1) C 2 - H 11 ( 38.08%) 0.6171* C 2 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0003 0.5494 0.0118 -0.0010 -0.7232 0.0110 0.4175 -0.0063 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 0.0102 -0.0125 ( 61.92%) -0.7869* H 11 s(100.00%) 1.0000 0.0012 95. (0.01370) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.6893 -0.0014 -0.4176 -0.0343 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0095 -0.0114 ( 50.00%) -0.7071* C 4 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.7064 -0.0290 0.3882 -0.0184 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0070 -0.0114 96. (0.01051) BD*( 1) C 3 - H 10 ( 38.08%) 0.6171* C 3 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0003 0.5494 0.0118 -0.0010 -0.7232 0.0110 -0.4175 0.0063 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 0.0102 -0.0125 ( 61.92%) -0.7869* H 10 s(100.00%) 1.0000 0.0012 97. (0.01370) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.7064 0.0290 0.3882 -0.0184 0.0000 0.0000 0.0150 0.0000 0.0000 0.0070 -0.0114 ( 50.00%) -0.7071* C 5 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 -0.6893 0.0014 -0.4176 -0.0343 0.0000 0.0000 0.0136 0.0000 0.0000 0.0095 -0.0114 98. (0.33267) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 0.0095 0.0160 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 -0.0186 -0.0003 0.0000 0.0000 99. (0.01051) BD*( 1) C 4 - H 9 ( 38.08%) 0.6171* C 4 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0003 0.5494 0.0118 -0.0010 -0.0000 -0.0000 -0.8350 0.0127 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0205 -0.0125 ( 61.92%) -0.7869* H 9 s(100.00%) 1.0000 0.0012 100. (0.01370) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.0170 0.0305 0.8058 0.0159 -0.0000 -0.0000 -0.0014 -0.0000 -0.0000 -0.0165 -0.0114 ( 50.00%) -0.7071* C 6 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0000 0.5905 -0.0073 0.0006 0.0170 0.0305 -0.8058 -0.0159 -0.0000 -0.0000 0.0014 -0.0000 -0.0000 -0.0165 -0.0114 101. (0.01051) BD*( 1) C 5 - H 8 ( 38.08%) 0.6171* C 5 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0118 0.0010 -0.7232 0.0110 0.4175 -0.0063 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 -0.0102 0.0125 ( 61.92%) -0.7869* H 8 s(100.00%) -1.0000 -0.0012 102. (0.01051) BD*( 1) C 6 - H 7 ( 38.08%) 0.6171* C 6 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0118 0.0010 -0.7232 0.0110 -0.4175 0.0063 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 -0.0102 0.0125 ( 61.92%) -0.7869* H 7 s(100.00%) -1.0000 -0.0012 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 90.0 210.0 90.0 206.7 3.3 90.0 33.3 3.3 2. BD ( 1) C 1 - C 6 90.0 330.0 90.0 333.3 3.3 90.0 146.7 3.3 3. BD ( 2) C 1 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 266.7 3.3 90.0 93.3 3.3 6. BD ( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 330.0 90.0 326.7 3.3 90.0 153.3 3.3 10. BD ( 1) C 4 - C 5 90.0 30.0 90.0 26.7 3.3 90.0 213.3 3.3 11. BD ( 2) C 4 - C 5 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 90.0 90.0 86.7 3.3 90.0 273.3 3.3 90. BD*( 2) C 1 - C 6 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 93. BD*( 2) C 2 - C 3 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 98. BD*( 2) C 4 - C 5 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 42. RY*( 1) C 3 0.72 1.92 0.033 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.32 1.39 0.038 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.92 0.033 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.32 1.39 0.038 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 1 - C 6 1.88 1.21 0.043 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 1 - H 12 0.89 1.14 0.029 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 2 - C 3 1.88 1.21 0.043 1. BD ( 1) C 1 - C 2 / 94. BD*( 1) C 2 - H 11 0.89 1.14 0.029 1. BD ( 1) C 1 - C 2 / 96. BD*( 1) C 3 - H 10 2.05 1.14 0.043 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 6 - H 7 2.05 1.14 0.043 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.92 0.033 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.32 1.39 0.038 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.92 0.033 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.32 1.39 0.038 2. BD ( 1) C 1 - C 6 / 88. BD*( 1) C 1 - C 2 1.88 1.21 0.043 2. BD ( 1) C 1 - C 6 / 91. BD*( 1) C 1 - H 12 0.89 1.14 0.029 2. BD ( 1) C 1 - C 6 / 94. BD*( 1) C 2 - H 11 2.05 1.14 0.043 2. BD ( 1) C 1 - C 6 /100. BD*( 1) C 5 - C 6 1.88 1.21 0.043 2. BD ( 1) C 1 - C 6 /101. BD*( 1) C 5 - H 8 2.05 1.14 0.043 2. BD ( 1) C 1 - C 6 /102. BD*( 1) C 6 - H 7 0.89 1.14 0.029 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.27 0.98 0.035 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.27 0.98 0.035 3. BD ( 2) C 1 - C 6 / 93. BD*( 2) C 2 - C 3 19.58 0.27 0.065 3. BD ( 2) C 1 - C 6 / 98. BD*( 2) C 4 - C 5 19.58 0.27 0.065 4. BD ( 1) C 1 - H 12 / 32. RY*( 1) C 2 1.09 1.77 0.039 4. BD ( 1) C 1 - H 12 / 72. RY*( 1) C 6 1.09 1.77 0.039 4. BD ( 1) C 1 - H 12 / 88. BD*( 1) C 1 - C 2 0.56 1.06 0.022 4. BD ( 1) C 1 - H 12 / 89. BD*( 1) C 1 - C 6 0.56 1.06 0.022 4. BD ( 1) C 1 - H 12 / 92. BD*( 1) C 2 - C 3 3.24 1.06 0.052 4. BD ( 1) C 1 - H 12 /100. BD*( 1) C 5 - C 6 3.24 1.06 0.052 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.92 0.033 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.32 1.39 0.038 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.92 0.033 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.32 1.39 0.038 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 1 - C 2 1.88 1.21 0.043 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 1 - H 12 2.05 1.14 0.043 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 2 - H 11 0.89 1.14 0.029 5. BD ( 1) C 2 - C 3 / 95. BD*( 1) C 3 - C 4 1.88 1.21 0.043 5. BD ( 1) C 2 - C 3 / 96. BD*( 1) C 3 - H 10 0.89 1.14 0.029 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 4 - H 9 2.05 1.14 0.043 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.27 0.98 0.035 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.27 0.98 0.035 6. BD ( 2) C 2 - C 3 / 90. BD*( 2) C 1 - C 6 19.58 0.27 0.065 6. BD ( 2) C 2 - C 3 / 98. BD*( 2) C 4 - C 5 19.58 0.27 0.065 7. BD ( 1) C 2 - H 11 / 22. RY*( 1) C 1 1.09 1.77 0.039 7. BD ( 1) C 2 - H 11 / 42. RY*( 1) C 3 1.09 1.77 0.039 7. BD ( 1) C 2 - H 11 / 88. BD*( 1) C 1 - C 2 0.56 1.06 0.022 7. BD ( 1) C 2 - H 11 / 89. BD*( 1) C 1 - C 6 3.24 1.06 0.052 7. BD ( 1) C 2 - H 11 / 92. BD*( 1) C 2 - C 3 0.56 1.06 0.022 7. BD ( 1) C 2 - H 11 / 95. BD*( 1) C 3 - C 4 3.24 1.06 0.052 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.92 0.033 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.32 1.39 0.038 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.92 0.033 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.32 1.39 0.038 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 2 - C 3 1.88 1.21 0.043 8. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 2 - H 11 2.05 1.14 0.043 8. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 3 - H 10 0.89 1.14 0.029 8. BD ( 1) C 3 - C 4 / 97. BD*( 1) C 4 - C 5 1.88 1.21 0.043 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 4 - H 9 0.89 1.14 0.029 8. BD ( 1) C 3 - C 4 /101. BD*( 1) C 5 - H 8 2.05 1.14 0.043 9. BD ( 1) C 3 - H 10 / 32. RY*( 1) C 2 1.09 1.77 0.039 9. BD ( 1) C 3 - H 10 / 52. RY*( 1) C 4 1.09 1.77 0.039 9. BD ( 1) C 3 - H 10 / 88. BD*( 1) C 1 - C 2 3.24 1.06 0.052 9. BD ( 1) C 3 - H 10 / 92. BD*( 1) C 2 - C 3 0.56 1.06 0.022 9. BD ( 1) C 3 - H 10 / 95. BD*( 1) C 3 - C 4 0.56 1.06 0.022 9. BD ( 1) C 3 - H 10 / 97. BD*( 1) C 4 - C 5 3.24 1.06 0.052 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.92 0.033 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.32 1.39 0.038 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.92 0.033 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.32 1.39 0.038 10. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 3 - C 4 1.88 1.21 0.043 10. BD ( 1) C 4 - C 5 / 96. BD*( 1) C 3 - H 10 2.05 1.14 0.043 10. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 4 - H 9 0.89 1.14 0.029 10. BD ( 1) C 4 - C 5 /100. BD*( 1) C 5 - C 6 1.88 1.21 0.043 10. BD ( 1) C 4 - C 5 /101. BD*( 1) C 5 - H 8 0.89 1.14 0.029 10. BD ( 1) C 4 - C 5 /102. BD*( 1) C 6 - H 7 2.05 1.14 0.043 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.27 0.98 0.035 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.27 0.98 0.035 11. BD ( 2) C 4 - C 5 / 90. BD*( 2) C 1 - C 6 19.58 0.27 0.065 11. BD ( 2) C 4 - C 5 / 93. BD*( 2) C 2 - C 3 19.58 0.27 0.065 12. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.09 1.77 0.039 12. BD ( 1) C 4 - H 9 / 62. RY*( 1) C 5 1.09 1.77 0.039 12. BD ( 1) C 4 - H 9 / 92. BD*( 1) C 2 - C 3 3.24 1.06 0.052 12. BD ( 1) C 4 - H 9 / 95. BD*( 1) C 3 - C 4 0.56 1.06 0.022 12. BD ( 1) C 4 - H 9 / 97. BD*( 1) C 4 - C 5 0.56 1.06 0.022 12. BD ( 1) C 4 - H 9 /100. BD*( 1) C 5 - C 6 3.24 1.06 0.052 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.92 0.033 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.32 1.39 0.038 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.92 0.033 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.32 1.39 0.038 13. BD ( 1) C 5 - C 6 / 89. BD*( 1) C 1 - C 6 1.88 1.21 0.043 13. BD ( 1) C 5 - C 6 / 91. BD*( 1) C 1 - H 12 2.05 1.14 0.043 13. BD ( 1) C 5 - C 6 / 97. BD*( 1) C 4 - C 5 1.88 1.21 0.043 13. BD ( 1) C 5 - C 6 / 99. BD*( 1) C 4 - H 9 2.05 1.14 0.043 13. BD ( 1) C 5 - C 6 /101. BD*( 1) C 5 - H 8 0.89 1.14 0.029 13. BD ( 1) C 5 - C 6 /102. BD*( 1) C 6 - H 7 0.89 1.14 0.029 14. BD ( 1) C 5 - H 8 / 52. RY*( 1) C 4 1.09 1.77 0.039 14. BD ( 1) C 5 - H 8 / 72. RY*( 1) C 6 1.09 1.77 0.039 14. BD ( 1) C 5 - H 8 / 89. BD*( 1) C 1 - C 6 3.24 1.06 0.052 14. BD ( 1) C 5 - H 8 / 95. BD*( 1) C 3 - C 4 3.24 1.06 0.052 14. BD ( 1) C 5 - H 8 / 97. BD*( 1) C 4 - C 5 0.56 1.06 0.022 14. BD ( 1) C 5 - H 8 /100. BD*( 1) C 5 - C 6 0.56 1.06 0.022 15. BD ( 1) C 6 - H 7 / 22. RY*( 1) C 1 1.09 1.77 0.039 15. BD ( 1) C 6 - H 7 / 62. RY*( 1) C 5 1.09 1.77 0.039 15. BD ( 1) C 6 - H 7 / 88. BD*( 1) C 1 - C 2 3.24 1.06 0.052 15. BD ( 1) C 6 - H 7 / 89. BD*( 1) C 1 - C 6 0.56 1.06 0.022 15. BD ( 1) C 6 - H 7 / 97. BD*( 1) C 4 - C 5 3.24 1.06 0.052 15. BD ( 1) C 6 - H 7 /100. BD*( 1) C 5 - C 6 0.56 1.06 0.022 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.53 10.77 0.115 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.53 10.77 0.115 16. CR ( 1) C 1 / 92. BD*( 1) C 2 - C 3 0.64 10.60 0.074 16. CR ( 1) C 1 / 94. BD*( 1) C 2 - H 11 0.60 10.53 0.071 16. CR ( 1) C 1 /100. BD*( 1) C 5 - C 6 0.64 10.60 0.074 16. CR ( 1) C 1 /102. BD*( 1) C 6 - H 7 0.60 10.53 0.071 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.53 10.77 0.115 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.53 10.77 0.115 17. CR ( 1) C 2 / 89. BD*( 1) C 1 - C 6 0.64 10.60 0.074 17. CR ( 1) C 2 / 91. BD*( 1) C 1 - H 12 0.60 10.53 0.071 17. CR ( 1) C 2 / 95. BD*( 1) C 3 - C 4 0.64 10.60 0.074 17. CR ( 1) C 2 / 96. BD*( 1) C 3 - H 10 0.60 10.53 0.071 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.53 10.77 0.115 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.53 10.77 0.115 18. CR ( 1) C 3 / 88. BD*( 1) C 1 - C 2 0.64 10.60 0.074 18. CR ( 1) C 3 / 94. BD*( 1) C 2 - H 11 0.60 10.53 0.071 18. CR ( 1) C 3 / 97. BD*( 1) C 4 - C 5 0.64 10.60 0.074 18. CR ( 1) C 3 / 99. BD*( 1) C 4 - H 9 0.60 10.53 0.071 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.53 10.77 0.115 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.53 10.77 0.115 19. CR ( 1) C 4 / 92. BD*( 1) C 2 - C 3 0.64 10.60 0.074 19. CR ( 1) C 4 / 96. BD*( 1) C 3 - H 10 0.60 10.53 0.071 19. CR ( 1) C 4 /100. BD*( 1) C 5 - C 6 0.64 10.60 0.074 19. CR ( 1) C 4 /101. BD*( 1) C 5 - H 8 0.60 10.53 0.071 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.53 10.77 0.115 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.53 10.77 0.115 20. CR ( 1) C 5 / 89. BD*( 1) C 1 - C 6 0.64 10.60 0.074 20. CR ( 1) C 5 / 95. BD*( 1) C 3 - C 4 0.64 10.60 0.074 20. CR ( 1) C 5 / 99. BD*( 1) C 4 - H 9 0.60 10.53 0.071 20. CR ( 1) C 5 /102. BD*( 1) C 6 - H 7 0.60 10.53 0.071 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.53 10.77 0.115 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.53 10.77 0.115 21. CR ( 1) C 6 / 88. BD*( 1) C 1 - C 2 0.64 10.60 0.074 21. CR ( 1) C 6 / 91. BD*( 1) C 1 - H 12 0.60 10.53 0.071 21. CR ( 1) C 6 / 97. BD*( 1) C 4 - C 5 0.64 10.60 0.074 21. CR ( 1) C 6 /101. BD*( 1) C 5 - H 8 0.60 10.53 0.071 90. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.64 0.72 0.075 90. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.64 0.72 0.075 93. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.64 0.72 0.075 93. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.64 0.72 0.075 98. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.64 0.72 0.075 98. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.64 0.72 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98344 -0.66759 96(v),102(v),89(g),92(g) 43(v),73(v),91(g),94(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98344 -0.66759 94(v),101(v),88(g),100(g) 33(v),63(v),91(g),102(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66545 -0.23455 93(v),98(v),35(v),65(v) 4. BD ( 1) C 1 - H 12 1.98477 -0.51614 92(v),100(v),32(v),72(v) 88(g),89(g) 5. BD ( 1) C 2 - C 3 1.98344 -0.66759 91(v),99(v),88(g),95(g) 23(v),53(v),94(g),96(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66545 -0.23455 90(v),98(v),25(v),55(v) 7. BD ( 1) C 2 - H 11 1.98477 -0.51614 89(v),95(v),22(v),42(v) 88(g),92(g) 8. BD ( 1) C 3 - C 4 1.98344 -0.66759 94(v),101(v),92(g),97(g) 33(v),63(v),96(g),99(g) 32(v),62(v) 9. BD ( 1) C 3 - H 10 1.98477 -0.51614 88(v),97(v),32(v),52(v) 92(g),95(g) 10. BD ( 1) C 4 - C 5 1.98344 -0.66759 96(v),102(v),95(g),100(g) 43(v),73(v),99(g),101(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66545 -0.23455 90(v),93(v),45(v),75(v) 12. BD ( 1) C 4 - H 9 1.98477 -0.51614 92(v),100(v),42(v),62(v) 95(g),97(g) 13. BD ( 1) C 5 - C 6 1.98344 -0.66759 91(v),99(v),89(g),97(g) 23(v),53(v),101(g),102(g) 22(v),52(v) 14. BD ( 1) C 5 - H 8 1.98477 -0.51614 89(v),95(v),52(v),72(v) 97(g),100(g) 15. BD ( 1) C 6 - H 7 1.98477 -0.51614 88(v),97(v),22(v),62(v) 89(g),100(g) 16. CR ( 1) C 1 1.99915 -10.05525 33(v),73(v),92(v),100(v) 94(v),102(v) 17. CR ( 1) C 2 1.99915 -10.05525 23(v),43(v),89(v),95(v) 91(v),96(v) 18. CR ( 1) C 3 1.99915 -10.05525 33(v),53(v),88(v),97(v) 94(v),99(v) 19. CR ( 1) C 4 1.99915 -10.05525 43(v),63(v),92(v),100(v) 96(v),101(v) 20. CR ( 1) C 5 1.99915 -10.05525 53(v),73(v),89(v),95(v) 99(v),102(v) 21. CR ( 1) C 6 1.99915 -10.05525 23(v),63(v),88(v),97(v) 91(v),101(v) 22. RY*( 1) C 1 0.00471 1.24964 23. RY*( 2) C 1 0.00258 0.71968 24. RY*( 3) C 1 0.00060 1.91716 25. RY*( 4) C 1 0.00034 0.74987 26. RY*( 5) C 1 0.00019 1.07444 27. RY*( 6) C 1 0.00009 2.32821 28. RY*( 7) C 1 0.00004 3.46956 29. RY*( 8) C 1 0.00001 2.20234 30. RY*( 9) C 1 0.00000 1.68139 31. RY*( 10) C 1 0.00001 2.90652 32. RY*( 1) C 2 0.00471 1.24964 33. RY*( 2) C 2 0.00258 0.71968 34. RY*( 3) C 2 0.00060 1.91716 35. RY*( 4) C 2 0.00034 0.74987 36. RY*( 5) C 2 0.00019 1.07444 37. RY*( 6) C 2 0.00009 2.32821 38. RY*( 7) C 2 0.00004 3.46956 39. RY*( 8) C 2 0.00001 2.10467 40. RY*( 9) C 2 0.00000 1.68139 41. RY*( 10) C 2 0.00000 3.00419 42. RY*( 1) C 3 0.00471 1.24964 43. RY*( 2) C 3 0.00258 0.71968 44. RY*( 3) C 3 0.00060 1.91716 45. RY*( 4) C 3 0.00034 0.74987 46. RY*( 5) C 3 0.00019 1.07444 47. RY*( 6) C 3 0.00009 2.32821 48. RY*( 7) C 3 0.00004 3.46956 49. RY*( 8) C 3 0.00001 2.10467 50. RY*( 9) C 3 0.00000 1.68139 51. RY*( 10) C 3 0.00000 3.00419 52. RY*( 1) C 4 0.00471 1.24964 53. RY*( 2) C 4 0.00258 0.71968 54. RY*( 3) C 4 0.00060 1.91716 55. RY*( 4) C 4 0.00034 0.74987 56. RY*( 5) C 4 0.00019 1.07444 57. RY*( 6) C 4 0.00009 2.32821 58. RY*( 7) C 4 0.00004 3.46956 59. RY*( 8) C 4 0.00001 2.20234 60. RY*( 9) C 4 0.00000 1.68139 61. RY*( 10) C 4 0.00001 2.90652 62. RY*( 1) C 5 0.00471 1.24964 63. RY*( 2) C 5 0.00258 0.71968 64. RY*( 3) C 5 0.00060 1.91716 65. RY*( 4) C 5 0.00034 0.74987 66. RY*( 5) C 5 0.00019 1.07444 67. RY*( 6) C 5 0.00009 2.32821 68. RY*( 7) C 5 0.00004 3.46956 69. RY*( 8) C 5 0.00001 2.10467 70. RY*( 9) C 5 0.00000 1.68139 71. RY*( 10) C 5 0.00000 3.00419 72. RY*( 1) C 6 0.00471 1.24964 73. RY*( 2) C 6 0.00258 0.71968 74. RY*( 3) C 6 0.00060 1.91716 75. RY*( 4) C 6 0.00034 0.74987 76. RY*( 5) C 6 0.00019 1.07444 77. RY*( 6) C 6 0.00009 2.32821 78. RY*( 7) C 6 0.00004 3.46956 79. RY*( 8) C 6 0.00001 2.10467 80. RY*( 9) C 6 0.00000 1.68139 81. RY*( 10) C 6 0.00000 3.00419 82. RY*( 1) H 7 0.00080 0.56726 83. RY*( 1) H 8 0.00080 0.56726 84. RY*( 1) H 9 0.00080 0.56726 85. RY*( 1) H 10 0.00080 0.56726 86. RY*( 1) H 11 0.00080 0.56726 87. RY*( 1) H 12 0.00080 0.56726 88. BD*( 1) C 1 - C 2 0.01370 0.54722 89. BD*( 1) C 1 - C 6 0.01370 0.54722 90. BD*( 2) C 1 - C 6 0.33267 0.03224 98(v),93(v),25(g),75(g) 91. BD*( 1) C 1 - H 12 0.01051 0.47638 92. BD*( 1) C 2 - C 3 0.01370 0.54722 93. BD*( 2) C 2 - C 3 0.33267 0.03224 98(v),90(v),35(g),45(g) 94. BD*( 1) C 2 - H 11 0.01051 0.47638 95. BD*( 1) C 3 - C 4 0.01370 0.54722 96. BD*( 1) C 3 - H 10 0.01051 0.47638 97. BD*( 1) C 4 - C 5 0.01370 0.54722 98. BD*( 2) C 4 - C 5 0.33267 0.03224 90(v),93(v),55(g),65(g) 99. BD*( 1) C 4 - H 9 0.01051 0.47638 100. BD*( 1) C 5 - C 6 0.01370 0.54722 101. BD*( 1) C 5 - H 8 0.01051 0.47638 102. BD*( 1) C 6 - H 7 0.01051 0.47638 ------------------------------- Total Lewis 40.80050 ( 97.1441%) Valence non-Lewis 1.14329 ( 2.7221%) Rydberg non-Lewis 0.05621 ( 0.1338%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H6\AVANAARTSEN\03-Mar-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ Benzene\\0,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-0.000 00148,0\C,4,1.4245,3,120.,2,0.,0\C,1,1.4245,2,120.,3,0.00000242,0\H,6, 1.09,1,120.,2,180.,0\H,5,1.09,4,120.,3,179.9999988,0\H,4,1.09,3,120.,2 ,-180.,0\H,3,1.09,2,120.,1,-180.,0\H,2,1.09,1,120.,6,-180.,0\H,1,1.09, 2,120.,3,-180.,0\\Version=ES64L-G16RevB.01\State=1-A1G\HF=-232.2445118 \RMSD=4.408e-09\Dipole=0.,0.,0.\Quadrupole=1.9193881,-3.8387762,1.9193 881,-0.0000001,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:32:45 2019.