Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609272/Gau-10781.inp" -scrdir="/scratch/webmo-5066/609272/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10782. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision 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 11-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; -------- C7H7(+1) -------- Symbolic Z-matrix: Charge = 1 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 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 180. D7 0. D8 180. D9 180. D10 -180. D11 -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 6 0 3.800985 0.000000 2.194500 10 1 0 3.800985 0.000000 3.284500 11 1 0 4.744953 0.000000 1.649500 12 1 0 1.233653 0.000000 3.226750 13 1 0 -0.943968 -0.000000 1.969500 14 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 C 4.389000 3.878194 2.567982 1.540000 2.567982 10 H 5.023488 4.231677 2.812210 2.288733 3.544946 11 H 5.023488 4.750285 3.544946 2.288733 2.812210 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 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 C 3.878194 4.750285 2.767081 0.000000 10 H 4.750285 5.697914 3.849279 1.090000 0.000000 11 H 4.231677 4.923800 2.567982 1.090000 1.887935 12 H 3.939000 5.029000 4.355242 2.767081 2.567982 13 H 3.454536 4.355242 5.029000 4.750285 4.923800 14 H 2.184034 2.514500 4.355242 5.479000 6.097512 11 12 13 14 11 H 0.000000 12 H 3.849279 0.000000 13 H 5.697914 2.514500 0.000000 14 H 6.097512 4.355242 2.514500 0.000000 Stoichiometry C7H7(1+) Framework group C2V[C2(HCCC),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -1.879429 2 6 0 0.000000 1.233653 -1.167179 3 6 0 0.000000 1.233653 0.257321 4 6 0 -0.000000 0.000000 0.969571 5 6 0 -0.000000 -1.233653 0.257321 6 6 0 -0.000000 -1.233653 -1.167179 7 1 0 -0.000000 -2.177621 -1.712179 8 1 0 -0.000000 -2.177621 0.802321 9 6 0 -0.000000 0.000000 2.509571 10 1 0 -0.000000 0.943968 3.054571 11 1 0 -0.000000 -0.943968 3.054571 12 1 0 0.000000 2.177621 0.802321 13 1 0 0.000000 2.177621 -1.712179 14 1 0 0.000000 -0.000000 -2.969429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3784402 2.5471613 1.7285445 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 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 **** 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 **** 13 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 **** 14 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3648291478 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 119 RedAO= T EigKep= 5.80D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 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 (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) Virtual (B1) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32425682. 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) = -270.638610808 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0123 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.48018 -10.43532 -10.41295 -10.41201 -10.41200 Alpha occ. eigenvalues -- -10.39348 -10.39347 -1.05275 -0.97047 -0.93857 Alpha occ. eigenvalues -- -0.88534 -0.80357 -0.78173 -0.70534 -0.67277 Alpha occ. eigenvalues -- -0.65678 -0.62340 -0.61746 -0.61135 -0.56471 Alpha occ. eigenvalues -- -0.54693 -0.54104 -0.47451 -0.44378 Alpha virt. eigenvalues -- -0.33594 -0.20071 -0.18512 -0.08296 -0.06659 Alpha virt. eigenvalues -- -0.04534 -0.04335 -0.01754 -0.00459 0.01173 Alpha virt. eigenvalues -- 0.01288 0.03328 0.10577 0.11396 0.12469 Alpha virt. eigenvalues -- 0.13724 0.26254 0.29406 0.31867 0.32844 Alpha virt. eigenvalues -- 0.35125 0.35657 0.35857 0.39206 0.40076 Alpha virt. eigenvalues -- 0.40923 0.41334 0.42343 0.42994 0.44391 Alpha virt. eigenvalues -- 0.47516 0.50228 0.57216 0.61887 0.63738 Alpha virt. eigenvalues -- 0.65820 0.66300 0.68954 0.69502 0.72705 Alpha virt. eigenvalues -- 0.74098 0.74754 0.78932 0.79295 0.85513 Alpha virt. eigenvalues -- 0.89769 0.93801 0.96051 1.03063 1.04714 Alpha virt. eigenvalues -- 1.12055 1.13145 1.23875 1.24192 1.24970 Alpha virt. eigenvalues -- 1.25793 1.28368 1.30604 1.42438 1.51997 Alpha virt. eigenvalues -- 1.54799 1.57856 1.67148 1.69238 1.70529 Alpha virt. eigenvalues -- 1.75726 1.77208 1.80290 1.84935 1.90469 Alpha virt. eigenvalues -- 1.92233 1.92589 1.98096 2.06961 2.07031 Alpha virt. eigenvalues -- 2.07469 2.10465 2.12856 2.34730 2.36174 Alpha virt. eigenvalues -- 2.39371 2.46435 2.49481 2.50230 2.54600 Alpha virt. eigenvalues -- 2.62870 2.81160 3.11984 3.79169 3.86485 Alpha virt. eigenvalues -- 3.90631 3.94981 4.12063 4.16282 4.45518 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.48018 -10.43532 -10.41295 -10.41201 -10.41200 1 1 C 1S 0.00001 -0.00016 0.99273 0.00000 -0.00517 2 2S 0.00005 -0.00023 0.04934 0.00000 -0.00008 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00008 0.00000 5 2PZ -0.00001 -0.00004 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0.37178 68 3PY 0.23152 69 3PZ 0.22124 70 4XX -0.02443 71 4YY 0.01020 72 4ZZ 0.00310 73 4XY 0.00262 74 4XZ 0.00482 75 4YZ 0.01393 76 6 C 1S 1.99189 77 2S 0.71607 78 2PX 0.54083 79 2PY 0.76295 80 2PZ 0.74375 81 3S 0.53985 82 3PX 0.39798 83 3PY 0.23261 84 3PZ 0.18520 85 4XX -0.02405 86 4YY 0.01072 87 4ZZ 0.00349 88 4XY 0.00260 89 4XZ 0.00318 90 4YZ 0.01294 91 7 H 1S 0.52006 92 2S 0.26004 93 8 H 1S 0.52141 94 2S 0.26375 95 9 C 1S 1.99202 96 2S 0.75415 97 2PX 0.30697 98 2PY 0.81053 99 2PZ 0.75712 100 3S 0.69092 101 3PX 0.26471 102 3PY 0.35481 103 3PZ 0.26650 104 4XX -0.02538 105 4YY 0.01725 106 4ZZ 0.00406 107 4XY 0.00004 108 4XZ 0.00258 109 4YZ 0.01215 110 10 H 1S 0.51318 111 2S 0.22062 112 11 H 1S 0.51318 113 2S 0.22062 114 12 H 1S 0.52141 115 2S 0.26375 116 13 H 1S 0.52006 117 2S 0.26004 118 14 H 1S 0.52024 119 2S 0.24853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.851566 0.501664 -0.032014 -0.024442 -0.032014 0.501664 2 C 0.501664 4.863175 0.533885 -0.025973 -0.033130 -0.031510 3 C -0.032014 0.533885 4.940094 0.468193 -0.053135 -0.033130 4 C -0.024442 -0.025973 0.468193 4.677657 0.468193 -0.025973 5 C -0.032014 -0.033130 -0.053135 0.468193 4.940094 0.533885 6 C 0.501664 -0.031510 -0.033130 -0.025973 0.533885 4.863175 7 H -0.033295 0.003354 0.000408 0.002931 -0.030323 0.366298 8 H 0.003561 0.000090 0.003948 -0.039974 0.362993 -0.028893 9 C -0.000049 0.004095 -0.037459 0.440971 -0.037459 0.004095 10 H 0.000005 0.000005 -0.001505 -0.023162 0.002481 -0.000093 11 H 0.000005 -0.000093 0.002481 -0.023162 -0.001505 0.000005 12 H 0.003561 -0.028893 0.362993 -0.039974 0.003948 0.000090 13 H -0.033295 0.366298 -0.030323 0.002931 0.000408 0.003354 14 H 0.363243 -0.032964 0.003526 0.000371 0.003526 -0.032964 7 8 9 10 11 12 1 C -0.033295 0.003561 -0.000049 0.000005 0.000005 0.003561 2 C 0.003354 0.000090 0.004095 0.000005 -0.000093 -0.028893 3 C 0.000408 0.003948 -0.037459 -0.001505 0.002481 0.362993 4 C 0.002931 -0.039974 0.440971 -0.023162 -0.023162 -0.039974 5 C -0.030323 0.362993 -0.037459 0.002481 -0.001505 0.003948 6 C 0.366298 -0.028893 0.004095 -0.000093 0.000005 0.000090 7 H 0.477793 -0.003499 -0.000102 0.000001 -0.000002 0.000008 8 H -0.003499 0.489403 -0.005522 0.000045 0.003195 -0.000098 9 C -0.000102 -0.005522 5.142850 0.351321 0.351321 -0.005522 10 H 0.000001 0.000045 0.351321 0.423229 -0.021718 0.003195 11 H -0.000002 0.003195 0.351321 -0.021718 0.423229 0.000045 12 H 0.000008 -0.000098 -0.005522 0.003195 0.000045 0.489403 13 H -0.000105 0.000008 -0.000102 -0.000002 0.000001 -0.003499 14 H -0.003367 -0.000100 0.000004 -0.000000 -0.000000 -0.000100 13 14 1 C -0.033295 0.363243 2 C 0.366298 -0.032964 3 C -0.030323 0.003526 4 C 0.002931 0.000371 5 C 0.000408 0.003526 6 C 0.003354 -0.032964 7 H -0.000105 -0.003367 8 H 0.000008 -0.000100 9 C -0.000102 0.000004 10 H -0.000002 -0.000000 11 H 0.000001 -0.000000 12 H -0.003499 -0.000100 13 H 0.477793 -0.003367 14 H -0.003367 0.470958 Mulliken charges: 1 1 C -0.070158 2 C -0.120003 3 C -0.127961 4 C 0.141413 5 C -0.127961 6 C -0.120003 7 H 0.219900 8 H 0.214844 9 C -0.208443 10 H 0.266197 11 H 0.266197 12 H 0.214844 13 H 0.219900 14 H 0.231234 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161076 2 C 0.099897 3 C 0.086883 4 C 0.141413 5 C 0.086883 6 C 0.099897 9 C 0.323952 Electronic spatial extent (au): = 680.8165 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.5562 Tot= 2.5562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8518 YY= -27.3067 ZZ= -12.3972 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6666 YY= -0.1214 ZZ= 14.7880 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 26.4810 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4615 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.5907 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.9902 YYYY= -239.4546 ZZZZ= -357.1447 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -61.1447 XXZZ= -105.7200 YYZZ= -107.9185 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.543648291478D+02 E-N=-1.124364234567D+03 KE= 2.673447743038D+02 Symmetry A1 KE= 1.811079713341D+02 Symmetry A2 KE= 2.273153831997D+00 Symmetry B1 KE= 4.056299531153D+00 Symmetry B2 KE= 7.990734960660D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.480180 15.886380 2 (A1)--O -10.435316 15.884430 3 (A1)--O -10.412953 15.882885 4 (B2)--O -10.412007 15.881969 5 (A1)--O -10.411999 15.883005 6 (B2)--O -10.393480 15.882038 7 (A1)--O -10.393474 15.883194 8 (A1)--O -1.052754 1.470665 9 (A1)--O -0.970470 1.528524 10 (B2)--O -0.938574 1.593118 11 (A1)--O -0.885344 1.531801 12 (B2)--O -0.803568 1.452654 13 (A1)--O -0.781734 1.477774 14 (A1)--O -0.705340 1.018425 15 (B2)--O -0.672766 1.179112 16 (A1)--O -0.656785 1.375132 17 (B2)--O -0.623399 1.333049 18 (A1)--O -0.617463 1.279589 19 (B2)--O -0.611352 1.245619 20 (B1)--O -0.564706 0.946465 21 (A1)--O -0.546930 1.452181 22 (B2)--O -0.541041 1.386115 23 (B1)--O -0.474509 1.081685 24 (A2)--O -0.443775 1.136577 25 (B1)--V -0.335942 1.250815 26 (A2)--V -0.200706 1.384050 27 (B1)--V -0.185118 1.472266 28 (A1)--V -0.082955 0.946403 29 (A1)--V -0.066591 1.226651 30 (B1)--V -0.045344 1.727222 31 (B2)--V -0.043347 0.983777 32 (A1)--V -0.017536 1.164950 33 (B2)--V -0.004594 1.169673 34 (B2)--V 0.011730 1.291864 35 (A1)--V 0.012884 1.691540 36 (A1)--V 0.033276 1.516673 37 (B2)--V 0.105774 1.525521 38 (A1)--V 0.113959 1.608318 39 (A1)--V 0.124687 1.676233 40 (B2)--V 0.137240 1.715263 41 (B2)--V 0.262537 1.451388 42 (A1)--V 0.294064 2.234755 43 (B1)--V 0.318670 2.019174 44 (A1)--V 0.328435 2.174045 45 (B2)--V 0.351246 2.163525 46 (A1)--V 0.356574 2.119419 47 (B1)--V 0.358574 2.042889 48 (B2)--V 0.392059 2.330904 49 (A1)--V 0.400761 1.985429 50 (A1)--V 0.409234 1.919418 51 (A2)--V 0.413336 2.035135 52 (A1)--V 0.423432 1.866126 53 (B2)--V 0.429943 1.949933 54 (B1)--V 0.443909 2.082534 55 (A2)--V 0.475161 2.161309 56 (B1)--V 0.502275 2.167370 57 (B1)--V 0.572159 2.175059 58 (B2)--V 0.618874 2.669726 59 (A1)--V 0.637379 2.784492 60 (A1)--V 0.658204 2.602994 61 (B2)--V 0.663004 2.661593 62 (A1)--V 0.689543 2.431843 63 (B2)--V 0.695022 2.443789 64 (A1)--V 0.727049 2.346837 65 (B2)--V 0.740984 2.466291 66 (A1)--V 0.747543 2.479499 67 (A1)--V 0.789319 2.362700 68 (B2)--V 0.792947 2.580795 69 (B2)--V 0.855128 2.038579 70 (A1)--V 0.897690 2.068754 71 (B2)--V 0.938012 2.305078 72 (A1)--V 0.960512 2.299850 73 (A1)--V 1.030629 2.394304 74 (A2)--V 1.047137 2.383459 75 (B1)--V 1.120552 2.468202 76 (B2)--V 1.131450 2.545587 77 (B1)--V 1.238748 2.589637 78 (A1)--V 1.241918 2.622766 79 (B2)--V 1.249695 2.520250 80 (A2)--V 1.257925 2.627207 81 (B1)--V 1.283677 2.650711 82 (A2)--V 1.306041 2.677298 83 (A2)--V 1.424382 2.811693 84 (A1)--V 1.519974 3.074861 85 (A1)--V 1.547994 3.047588 86 (B2)--V 1.578555 3.200090 87 (A1)--V 1.671479 3.038581 88 (B1)--V 1.692378 3.053087 89 (A1)--V 1.705294 3.305916 90 (B2)--V 1.757260 3.433630 91 (B2)--V 1.772079 3.472650 92 (A1)--V 1.802902 3.525749 93 (A1)--V 1.849347 3.414186 94 (B2)--V 1.904693 3.511081 95 (A2)--V 1.922329 3.306495 96 (A1)--V 1.925886 3.547934 97 (B1)--V 1.980961 3.381280 98 (B2)--V 2.069613 3.713011 99 (A2)--V 2.070310 3.521832 100 (B1)--V 2.074689 3.514116 101 (A1)--V 2.104651 3.698132 102 (B1)--V 2.128557 3.570851 103 (A1)--V 2.347300 4.133120 104 (B2)--V 2.361743 3.955880 105 (A2)--V 2.393706 3.865868 106 (A1)--V 2.464350 4.334820 107 (B2)--V 2.494812 4.432314 108 (A1)--V 2.502302 4.422851 109 (B2)--V 2.545998 4.491105 110 (A1)--V 2.628695 4.324556 111 (B2)--V 2.811596 4.840610 112 (A1)--V 3.119840 5.140251 113 (A1)--V 3.791690 9.975530 114 (A1)--V 3.864848 10.124889 115 (B2)--V 3.906307 10.139965 116 (A1)--V 3.949807 10.091458 117 (B2)--V 4.120628 10.108349 118 (A1)--V 4.162818 10.104153 119 (A1)--V 4.455184 10.372414 Total kinetic energy from orbitals= 2.673447743038D+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: C7H7(+1) Storage needed: 43204 in NPA, 57212 in NBO ( 104856508 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.27309 2 C 1 S Val( 2S) 1.00974 -0.40347 3 C 1 S Ryd( 3S) 0.00047 0.94553 4 C 1 S Ryd( 4S) 0.00003 3.87442 5 C 1 px Val( 2p) 0.79317 -0.29551 6 C 1 px Ryd( 3p) 0.00015 0.43930 7 C 1 py Val( 2p) 1.04343 -0.23145 8 C 1 py Ryd( 3p) 0.00392 0.51438 9 C 1 pz Val( 2p) 1.21735 -0.25445 10 C 1 pz Ryd( 3p) 0.00531 0.92327 11 C 1 dxy Ryd( 3d) 0.00054 1.71796 12 C 1 dxz Ryd( 3d) 0.00040 1.58086 13 C 1 dyz Ryd( 3d) 0.00070 2.16197 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.15293 15 C 1 dz2 Ryd( 3d) 0.00097 2.02501 16 C 2 S Cor( 1S) 1.99918 -10.25703 17 C 2 S Val( 2S) 0.99858 -0.39097 18 C 2 S Ryd( 3S) 0.00058 0.95666 19 C 2 S Ryd( 4S) 0.00002 3.87786 20 C 2 px Val( 2p) 0.95522 -0.29368 21 C 2 px Ryd( 3p) 0.00036 0.44475 22 C 2 py Val( 2p) 1.17710 -0.24713 23 C 2 py Ryd( 3p) 0.00557 0.82636 24 C 2 pz Val( 2p) 1.08036 -0.23460 25 C 2 pz Ryd( 3p) 0.00482 0.62030 26 C 2 dxy Ryd( 3d) 0.00040 1.62743 27 C 2 dxz Ryd( 3d) 0.00033 1.69624 28 C 2 dyz Ryd( 3d) 0.00082 2.14761 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.04360 30 C 2 dz2 Ryd( 3d) 0.00057 2.18067 31 C 3 S Cor( 1S) 1.99906 -10.26869 32 C 3 S Val( 2S) 0.98776 -0.39432 33 C 3 S Ryd( 3S) 0.00053 0.96233 34 C 3 S Ryd( 4S) 0.00004 3.87724 35 C 3 px Val( 2p) 0.86736 -0.30249 36 C 3 px Ryd( 3p) 0.00047 0.43493 37 C 3 py Val( 2p) 1.15714 -0.25304 38 C 3 py Ryd( 3p) 0.00460 0.81667 39 C 3 pz Val( 2p) 1.09598 -0.24668 40 C 3 pz Ryd( 3p) 0.00421 0.64057 41 C 3 dxy Ryd( 3d) 0.00031 1.62419 42 C 3 dxz Ryd( 3d) 0.00051 1.68071 43 C 3 dyz Ryd( 3d) 0.00094 2.13956 44 C 3 dx2y2 Ryd( 3d) 0.00059 2.06033 45 C 3 dz2 Ryd( 3d) 0.00052 2.19129 46 C 4 S Cor( 1S) 1.99902 -10.29847 47 C 4 S Val( 2S) 0.93793 -0.40585 48 C 4 S Ryd( 3S) 0.00036 0.79271 49 C 4 S Ryd( 4S) 0.00005 4.00057 50 C 4 px Val( 2p) 1.01969 -0.32270 51 C 4 px Ryd( 3p) 0.00022 0.47984 52 C 4 py Val( 2p) 1.10400 -0.27629 53 C 4 py Ryd( 3p) 0.00557 0.83027 54 C 4 pz Val( 2p) 1.06902 -0.29266 55 C 4 pz Ryd( 3p) 0.00472 0.92502 56 C 4 dxy Ryd( 3d) 0.00070 1.69648 57 C 4 dxz Ryd( 3d) 0.00021 1.64252 58 C 4 dyz Ryd( 3d) 0.00081 2.23176 59 C 4 dx2y2 Ryd( 3d) 0.00047 2.13035 60 C 4 dz2 Ryd( 3d) 0.00074 2.07968 61 C 5 S Cor( 1S) 1.99906 -10.26869 62 C 5 S Val( 2S) 0.98776 -0.39432 63 C 5 S Ryd( 3S) 0.00053 0.96233 64 C 5 S Ryd( 4S) 0.00004 3.87724 65 C 5 px Val( 2p) 0.86736 -0.30249 66 C 5 px Ryd( 3p) 0.00047 0.43493 67 C 5 py Val( 2p) 1.15714 -0.25304 68 C 5 py Ryd( 3p) 0.00460 0.81667 69 C 5 pz Val( 2p) 1.09598 -0.24668 70 C 5 pz Ryd( 3p) 0.00421 0.64057 71 C 5 dxy Ryd( 3d) 0.00031 1.62419 72 C 5 dxz Ryd( 3d) 0.00051 1.68071 73 C 5 dyz Ryd( 3d) 0.00094 2.13956 74 C 5 dx2y2 Ryd( 3d) 0.00059 2.06033 75 C 5 dz2 Ryd( 3d) 0.00052 2.19129 76 C 6 S Cor( 1S) 1.99918 -10.25703 77 C 6 S Val( 2S) 0.99858 -0.39097 78 C 6 S Ryd( 3S) 0.00058 0.95666 79 C 6 S Ryd( 4S) 0.00002 3.87786 80 C 6 px Val( 2p) 0.95522 -0.29368 81 C 6 px Ryd( 3p) 0.00036 0.44475 82 C 6 py Val( 2p) 1.17710 -0.24713 83 C 6 py Ryd( 3p) 0.00557 0.82636 84 C 6 pz Val( 2p) 1.08036 -0.23460 85 C 6 pz Ryd( 3p) 0.00482 0.62030 86 C 6 dxy Ryd( 3d) 0.00040 1.62743 87 C 6 dxz Ryd( 3d) 0.00033 1.69624 88 C 6 dyz Ryd( 3d) 0.00082 2.14761 89 C 6 dx2y2 Ryd( 3d) 0.00058 2.04360 90 C 6 dz2 Ryd( 3d) 0.00057 2.18067 91 H 7 S Val( 1S) 0.71516 -0.05288 92 H 7 S Ryd( 2S) 0.00056 0.40644 93 H 8 S Val( 1S) 0.72415 -0.07675 94 H 8 S Ryd( 2S) 0.00074 0.39839 95 C 9 S Cor( 1S) 1.99944 -10.36605 96 C 9 S Val( 2S) 1.17311 -0.53976 97 C 9 S Ryd( 3S) 0.00013 0.73119 98 C 9 S Ryd( 4S) 0.00001 3.84501 99 C 9 px Val( 2p) 0.53406 -0.34740 100 C 9 px Ryd( 3p) 0.00060 0.36088 101 C 9 py Val( 2p) 1.23917 -0.29350 102 C 9 py Ryd( 3p) 0.00283 0.72766 103 C 9 pz Val( 2p) 1.05106 -0.27575 104 C 9 pz Ryd( 3p) 0.00152 0.34258 105 C 9 dxy Ryd( 3d) 0.00001 1.42136 106 C 9 dxz Ryd( 3d) 0.00033 1.57763 107 C 9 dyz Ryd( 3d) 0.00123 1.98396 108 C 9 dx2y2 Ryd( 3d) 0.00080 1.80183 109 C 9 dz2 Ryd( 3d) 0.00052 1.97184 110 H 10 S Val( 1S) 0.74331 -0.11863 111 H 10 S Ryd( 2S) 0.00048 0.39929 112 H 11 S Val( 1S) 0.74331 -0.11863 113 H 11 S Ryd( 2S) 0.00048 0.39929 114 H 12 S Val( 1S) 0.72415 -0.07675 115 H 12 S Ryd( 2S) 0.00074 0.39839 116 H 13 S Val( 1S) 0.71516 -0.05288 117 H 13 S Ryd( 2S) 0.00056 0.40644 118 H 14 S Val( 1S) 0.71750 -0.06075 119 H 14 S Ryd( 2S) 0.00059 0.39911 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.07576 1.99915 4.06368 0.01293 6.07576 C 2 -0.22449 1.99918 4.21126 0.01406 6.22449 C 3 -0.12002 1.99906 4.10824 0.01271 6.12002 C 4 -0.14351 1.99902 4.13064 0.01385 6.14351 C 5 -0.12002 1.99906 4.10824 0.01271 6.12002 C 6 -0.22449 1.99918 4.21126 0.01406 6.22449 H 7 0.28428 0.00000 0.71516 0.00056 0.71572 H 8 0.27511 0.00000 0.72415 0.00074 0.72489 C 9 -0.00482 1.99944 3.99739 0.00799 6.00482 H 10 0.25621 0.00000 0.74331 0.00048 0.74379 H 11 0.25621 0.00000 0.74331 0.00048 0.74379 H 12 0.27511 0.00000 0.72415 0.00074 0.72489 H 13 0.28428 0.00000 0.71516 0.00056 0.71572 H 14 0.28191 0.00000 0.71750 0.00059 0.71809 ======================================================================= * Total * 1.00000 13.99408 33.91343 0.09248 48.00000 Natural Population -------------------------------------------------------- Core 13.99408 ( 99.9577% of 14) Valence 33.91343 ( 99.7454% of 34) Natural Minimal Basis 47.90752 ( 99.8073% of 48) Natural Rydberg Basis 0.09248 ( 0.1927% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.05)3p( 0.01) C 2 [core]2S( 1.00)2p( 3.21)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 4 [core]2S( 0.94)2p( 3.19)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 6 [core]2S( 1.00)2p( 3.21)3p( 0.01) H 7 1S( 0.72) H 8 1S( 0.72) C 9 [core]2S( 1.17)2p( 2.82) H 10 1S( 0.74) H 11 1S( 0.74) H 12 1S( 0.72) H 13 1S( 0.72) H 14 1S( 0.72) 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 44.71819 3.28181 7 14 0 3 3 4 0.52 2(2) 1.90 44.71819 3.28181 7 14 0 3 3 4 0.52 3(1) 1.80 44.71819 3.28181 7 14 0 3 3 4 0.52 4(2) 1.80 44.71819 3.28181 7 14 0 3 3 4 0.52 5(1) 1.70 44.71819 3.28181 7 14 0 3 3 4 0.52 6(2) 1.70 44.71819 3.28181 7 14 0 3 3 4 0.52 7(1) 1.60 46.07884 1.92116 7 16 0 1 1 4 0.47 8(2) 1.60 46.07884 1.92116 7 16 0 1 1 4 0.47 9(1) 1.50 46.56882 1.43118 7 17 0 0 0 3 0.37 10(2) 1.50 46.56882 1.43118 7 17 0 0 0 3 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99410 ( 99.958% of 14) Valence Lewis 32.57472 ( 95.808% of 34) ================== ============================ Total Lewis 46.56882 ( 97.018% of 48) ----------------------------------------------------- Valence non-Lewis 1.36889 ( 2.852% of 48) Rydberg non-Lewis 0.06229 ( 0.130% of 48) ================== ============================ Total non-Lewis 1.43118 ( 2.982% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98553) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) -0.0001 0.5860 -0.0078 0.0006 0.0000 0.0000 0.7063 0.0281 0.3948 -0.0217 0.0000 0.0000 0.0168 -0.0133 0.0000 ( 49.96%) 0.7068* C 2 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) -0.0000 0.5837 -0.0086 0.0003 0.0000 0.0000 -0.6973 0.0031 -0.4137 -0.0376 0.0000 0.0000 0.0142 -0.0159 -0.0038 2. (1.98553) BD ( 1) C 1 - C 6 ( 50.04%) 0.7074* C 1 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) -0.0001 0.5860 -0.0078 0.0006 0.0000 0.0000 -0.7063 -0.0281 0.3948 -0.0217 0.0000 0.0000 -0.0168 -0.0133 0.0000 ( 49.96%) 0.7068* C 6 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) -0.0000 0.5837 -0.0086 0.0003 0.0000 0.0000 0.6973 -0.0031 -0.4137 -0.0376 0.0000 0.0000 -0.0142 -0.0159 -0.0038 3. (1.98349) BD ( 1) C 1 - H 14 ( 64.13%) 0.8008* C 1 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0003 -0.5590 -0.0121 0.0009 0.0000 0.0000 0.0000 -0.0000 0.8286 -0.0179 0.0000 0.0000 0.0000 0.0006 -0.0232 ( 35.87%) 0.5989* H 14 s(100.00%) -1.0000 -0.0017 4. (1.98260) BD ( 1) C 2 - C 3 ( 49.37%) 0.7026* C 2 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.04%) 0.0000 -0.5839 0.0088 -0.0005 0.0000 0.0000 -0.0072 -0.0344 -0.8106 -0.0147 0.0000 0.0000 0.0034 0.0014 -0.0206 ( 50.63%) 0.7116* C 3 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0001 -0.5915 0.0074 -0.0006 0.0000 0.0000 -0.0090 -0.0338 0.8052 0.0110 0.0000 0.0000 -0.0040 0.0013 -0.0193 5. (1.63608) BD ( 2) C 2 - C 3 ( 53.04%) 0.7283* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0145 0.0164 0.0000 0.0000 0.0000 ( 46.96%) 0.6853* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0085 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.0193 0.0000 0.0000 0.0000 6. (1.98338) BD ( 1) C 2 - H 13 ( 64.24%) 0.8015* C 2 s( 31.78%)p 2.15( 68.17%)d 0.00( 0.05%) -0.0003 0.5636 0.0132 -0.0005 0.0000 0.0000 0.7154 -0.0145 -0.4118 0.0086 0.0000 0.0000 -0.0163 -0.0150 -0.0019 ( 35.76%) 0.5980* H 13 s(100.00%) 1.0000 0.0015 7. (1.98260) BD ( 1) C 3 - C 4 ( 48.28%) 0.6948* C 3 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) -0.0000 0.5821 -0.0091 0.0009 0.0000 0.0000 -0.6955 0.0028 0.4196 0.0267 0.0000 0.0000 -0.0159 -0.0165 -0.0029 ( 51.72%) 0.7192* C 4 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0001 0.5953 -0.0020 0.0011 0.0000 0.0000 0.7068 0.0123 -0.3812 0.0112 0.0000 0.0000 -0.0152 -0.0140 -0.0010 8. (1.98234) BD ( 1) C 3 - H 12 ( 63.77%) 0.7986* C 3 s( 31.07%)p 2.22( 68.88%)d 0.00( 0.05%) -0.0003 0.5572 0.0127 -0.0011 0.0000 0.0000 0.7172 -0.0070 0.4172 -0.0177 0.0000 0.0000 0.0174 -0.0147 -0.0012 ( 36.23%) 0.6019* H 12 s(100.00%) 1.0000 0.0017 9. (1.98260) BD ( 1) C 4 - C 5 ( 51.72%) 0.7192* C 4 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0001 0.5953 -0.0020 0.0011 0.0000 0.0000 -0.7068 -0.0123 -0.3812 0.0112 0.0000 0.0000 0.0152 -0.0140 -0.0010 ( 48.28%) 0.6948* C 5 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) -0.0000 0.5821 -0.0091 0.0009 0.0000 0.0000 0.6955 -0.0028 0.4196 0.0267 0.0000 0.0000 0.0159 -0.0165 -0.0029 10. (1.98936) BD ( 1) C 4 - C 9 ( 52.01%) 0.7212* C 4 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) -0.0001 0.5393 0.0034 -0.0025 0.0000 0.0000 -0.0000 -0.0000 0.8418 -0.0086 0.0000 0.0000 0.0000 -0.0001 0.0198 ( 47.99%) 0.6927* C 9 s( 34.02%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0002 0.5832 -0.0056 0.0014 0.0000 0.0000 0.0000 -0.0000 -0.8119 -0.0131 0.0000 0.0000 0.0000 0.0005 0.0217 11. (1.50973) BD ( 2) C 4 - C 9 ( 66.55%) 0.8158* C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 0.0000 ( 33.45%) 0.5783* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0000 12. (1.98260) BD ( 1) C 5 - C 6 ( 50.63%) 0.7116* C 5 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) -0.0001 0.5915 -0.0074 0.0006 0.0000 0.0000 -0.0090 -0.0338 -0.8052 -0.0110 0.0000 0.0000 -0.0040 -0.0013 0.0193 ( 49.37%) 0.7026* C 6 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.04%) -0.0000 0.5839 -0.0088 0.0005 0.0000 0.0000 -0.0072 -0.0344 0.8106 0.0147 0.0000 0.0000 0.0034 -0.0014 0.0206 13. (1.63608) BD ( 2) C 5 - C 6 ( 46.96%) 0.6853* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0193 0.0000 0.0000 0.0000 ( 53.04%) 0.7283* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0145 0.0164 0.0000 0.0000 0.0000 14. (1.98234) BD ( 1) C 5 - H 8 ( 63.77%) 0.7986* C 5 s( 31.07%)p 2.22( 68.88%)d 0.00( 0.05%) 0.0003 -0.5572 -0.0127 0.0011 0.0000 0.0000 0.7172 -0.0070 -0.4172 0.0177 0.0000 0.0000 0.0174 0.0147 0.0012 ( 36.23%) 0.6019* H 8 s(100.00%) -1.0000 -0.0017 15. (1.98338) BD ( 1) C 6 - H 7 ( 64.24%) 0.8015* C 6 s( 31.78%)p 2.15( 68.17%)d 0.00( 0.05%) 0.0003 -0.5636 -0.0132 0.0005 0.0000 0.0000 0.7154 -0.0145 0.4118 -0.0086 0.0000 0.0000 -0.0163 0.0150 0.0019 ( 35.76%) 0.5980* H 7 s(100.00%) -1.0000 -0.0015 16. (1.99353) BD ( 1) C 9 - H 10 ( 62.77%) 0.7923* C 9 s( 32.96%)p 2.03( 66.97%)d 0.00( 0.08%) -0.0001 0.5741 0.0019 -0.0005 0.0000 0.0000 0.7067 -0.0100 0.4119 0.0212 0.0000 0.0000 0.0205 -0.0177 -0.0039 ( 37.23%) 0.6102* H 10 s(100.00%) 1.0000 0.0007 17. (1.99353) BD ( 1) C 9 - H 11 ( 62.77%) 0.7923* C 9 s( 32.96%)p 2.03( 66.97%)d 0.00( 0.08%) -0.0001 0.5741 0.0019 -0.0005 0.0000 0.0000 -0.7067 0.0100 0.4119 0.0212 0.0000 0.0000 -0.0205 -0.0177 -0.0039 ( 37.23%) 0.6102* H 11 s(100.00%) 1.0000 0.0007 18. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 19. (1.99918) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 20. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99902) CR ( 1) C 4 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 23. (1.99918) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99944) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 25. (0.79361) LP*( 1) C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.0000 0.0000 0.0000 26. (0.00458) RY*( 1) C 1 s( 0.39%)p99.99( 91.30%)d21.60( 8.32%) -0.0000 -0.0132 0.0599 0.0095 -0.0000 -0.0000 0.0000 0.0000 -0.0359 -0.9548 -0.0000 -0.0000 0.0000 -0.1243 -0.2602 27. (0.00245) RY*( 2) C 1 s( 0.00%)p 1.00( 98.37%)d 0.02( 1.63%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0365 0.9911 -0.0000 0.0000 0.0000 0.0000 -0.1279 0.0000 0.0000 28. (0.00054) RY*( 3) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 29. (0.00016) RY*( 4) C 1 s( 88.11%)p 0.00( 0.10%)d 0.13( 11.79%) 0.0000 0.0044 0.9219 0.1767 0.0000 0.0000 0.0000 0.0000 0.0202 -0.0253 0.0000 0.0000 -0.0000 0.3015 0.1642 30. (0.00012) RY*( 5) C 1 s( 0.00%)p 1.00( 81.86%)d 0.22( 18.14%) 0.0000 0.0000 0.0000 0.0000 -0.0019 0.9048 0.0000 0.0000 0.0000 0.0000 0.0000 0.4259 0.0000 0.0000 0.0000 31. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.69%)d58.14( 98.31%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0286 0.1269 0.0000 0.0000 0.0000 0.0000 0.9915 -0.0000 0.0000 32. (0.00004) RY*( 7) C 1 s( 66.31%)p 0.00( 0.23%)d 0.50( 33.45%) 33. (0.00001) RY*( 8) C 1 s( 4.33%)p 1.62( 7.02%)d20.49( 88.65%) 34. (0.00000) RY*( 9) C 1 s( 40.91%)p 0.03( 1.40%)d 1.41( 57.70%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 18.19%)d 4.50( 81.81%) 36. (0.00509) RY*( 1) C 2 s( 0.38%)p99.99( 93.03%)d17.52( 6.59%) -0.0000 -0.0142 0.0586 0.0115 0.0000 0.0000 0.0288 0.8530 -0.0190 -0.4490 0.0000 0.0000 0.2204 0.0824 0.1028 37. (0.00286) RY*( 2) C 2 s( 0.03%)p99.99( 98.53%)d48.98( 1.44%) -0.0000 -0.0009 0.0171 -0.0007 -0.0000 -0.0000 0.0214 -0.4686 0.0339 -0.8741 -0.0000 -0.0000 -0.0388 0.0578 0.0980 38. (0.00032) RY*( 3) C 2 s( 0.00%)p 1.00( 13.23%)d 6.56( 86.77%) 0.0000 0.0000 0.0000 0.0000 0.0053 0.3637 0.0000 0.0000 0.0000 0.0000 -0.6400 -0.6768 0.0000 0.0000 0.0000 39. (0.00026) RY*( 4) C 2 s( 0.00%)p 1.00( 75.96%)d 0.32( 24.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.8715 0.0000 0.0000 0.0000 0.0000 -0.0227 0.4898 0.0000 0.0000 0.0000 40. (0.00019) RY*( 5) C 2 s( 94.23%)p 0.00( 0.05%)d 0.06( 5.72%) 0.0000 0.0032 0.9676 0.0778 0.0000 0.0000 -0.0171 -0.0077 0.0133 0.0015 0.0000 0.0000 -0.1093 -0.0515 -0.2063 41. (0.00009) RY*( 6) C 2 s( 1.33%)p 1.10( 1.45%)d73.36( 97.22%) 42. (0.00004) RY*( 7) C 2 s( 48.62%)p 0.02( 1.03%)d 1.04( 50.35%) 43. (0.00001) RY*( 8) C 2 s( 1.26%)p 3.80( 4.81%)d74.25( 93.93%) 44. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.86%)d 8.21( 89.14%) 45. (0.00000) RY*(10) C 2 s( 54.19%)p 0.02( 1.20%)d 0.82( 44.62%) 46. (0.00468) RY*( 1) C 3 s( 0.01%)p99.99( 92.72%)d99.99( 7.26%) 0.0000 0.0113 0.0002 -0.0002 -0.0000 -0.0000 -0.0294 -0.7410 -0.0161 -0.6140 -0.0000 -0.0000 0.2284 -0.0900 -0.1111 47. (0.00240) RY*( 2) C 3 s( 0.28%)p99.99( 96.97%)d 9.88( 2.75%) -0.0000 -0.0111 0.0490 0.0163 -0.0000 -0.0000 -0.0178 0.6225 0.0245 -0.7624 -0.0000 -0.0000 -0.1060 -0.0460 -0.1190 48. (0.00077) RY*( 3) C 3 s( 0.00%)p 1.00( 42.69%)d 1.34( 57.31%) 0.0000 0.0000 0.0000 0.0000 0.0130 0.6532 0.0000 0.0000 0.0000 0.0000 -0.4167 0.6320 0.0000 0.0000 0.0000 49. (0.00024) RY*( 4) C 3 s( 0.00%)p 1.00( 45.06%)d 1.22( 54.94%) 0.0000 0.0000 0.0000 0.0000 0.0093 -0.6712 0.0000 0.0000 0.0000 0.0000 0.0676 0.7381 0.0000 0.0000 0.0000 50. (0.00020) RY*( 5) C 3 s( 95.01%)p 0.01( 0.51%)d 0.05( 4.48%) 0.0000 0.0042 0.9608 0.1643 0.0000 0.0000 -0.0158 0.0054 -0.0093 0.0685 0.0000 0.0000 0.1476 0.0491 -0.1436 51. (0.00008) RY*( 6) C 3 s( 1.47%)p 2.07( 3.03%)d65.18( 95.51%) 52. (0.00004) RY*( 7) C 3 s( 69.28%)p 0.00( 0.25%)d 0.44( 30.48%) 53. (0.00001) RY*( 8) C 3 s( 6.82%)p 0.80( 5.46%)d12.86( 87.72%) 54. (0.00001) RY*( 9) C 3 s( 27.18%)p 0.04( 1.17%)d 2.64( 71.66%) 55. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 12.30%)d 7.13( 87.70%) 56. (0.00544) RY*( 1) C 4 s( 0.00%)p 1.00( 96.17%)d 0.04( 3.83%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0128 0.9806 -0.0000 0.0000 0.0000 0.0000 0.1958 -0.0000 -0.0000 57. (0.00504) RY*( 2) C 4 s( 2.48%)p36.13( 89.61%)d 3.19( 7.91%) 0.0000 -0.0076 0.1569 0.0117 0.0000 0.0000 0.0000 0.0000 0.0199 0.9464 0.0000 0.0000 -0.0000 -0.1124 -0.2578 58. (0.00070) RY*( 3) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 59. (0.00037) RY*( 4) C 4 s( 0.00%)p 1.00( 44.52%)d 1.25( 55.48%) 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.6672 0.0000 0.0000 0.0000 0.0000 0.0000 0.7449 0.0000 0.0000 0.0000 60. (0.00023) RY*( 5) C 4 s( 93.78%)p 0.01( 1.34%)d 0.05( 4.88%) -0.0000 0.0043 0.9668 0.0550 0.0000 0.0000 -0.0000 -0.0000 -0.0094 -0.1155 0.0000 0.0000 0.0000 0.2075 0.0756 61. (0.00015) RY*( 6) C 4 s( 0.00%)p 1.00( 3.88%)d24.77( 96.12%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0244 -0.1955 0.0000 -0.0000 0.0000 0.0000 0.9804 0.0000 0.0000 62. (0.00008) RY*( 7) C 4 s( 9.64%)p 0.85( 8.23%)d 8.52( 82.13%) 63. (0.00005) RY*( 8) C 4 s( 65.90%)p 0.01( 0.81%)d 0.51( 33.28%) 64. (0.00000) RY*( 9) C 4 s( 28.24%)p 0.00( 0.04%)d 2.54( 71.72%) 65. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 55.48%)d 0.80( 44.52%) 66. (0.00468) RY*( 1) C 5 s( 0.01%)p99.99( 92.72%)d99.99( 7.26%) 0.0000 0.0113 0.0002 -0.0002 0.0000 0.0000 0.0294 0.7410 -0.0161 -0.6140 0.0000 0.0000 -0.2284 -0.0900 -0.1111 67. (0.00240) RY*( 2) C 5 s( 0.28%)p99.99( 96.97%)d 9.88( 2.75%) -0.0000 -0.0111 0.0490 0.0163 -0.0000 -0.0000 0.0178 -0.6225 0.0245 -0.7624 -0.0000 -0.0000 0.1060 -0.0460 -0.1190 68. (0.00077) RY*( 3) C 5 s( 0.00%)p 1.00( 42.69%)d 1.34( 57.31%) 0.0000 0.0000 0.0000 0.0000 0.0130 0.6532 0.0000 0.0000 0.0000 0.0000 0.4167 0.6320 0.0000 0.0000 0.0000 69. (0.00024) RY*( 4) C 5 s( 0.00%)p 1.00( 45.06%)d 1.22( 54.94%) 0.0000 0.0000 0.0000 0.0000 0.0093 -0.6712 0.0000 0.0000 0.0000 0.0000 -0.0676 0.7381 0.0000 0.0000 0.0000 70. (0.00020) RY*( 5) C 5 s( 95.01%)p 0.01( 0.51%)d 0.05( 4.48%) 0.0000 0.0042 0.9608 0.1643 0.0000 0.0000 0.0158 -0.0054 -0.0093 0.0685 0.0000 0.0000 -0.1476 0.0491 -0.1436 71. (0.00008) RY*( 6) C 5 s( 1.47%)p 2.07( 3.03%)d65.18( 95.51%) 72. (0.00004) RY*( 7) C 5 s( 69.28%)p 0.00( 0.25%)d 0.44( 30.48%) 73. (0.00001) RY*( 8) C 5 s( 6.82%)p 0.80( 5.46%)d12.86( 87.72%) 74. (0.00001) RY*( 9) C 5 s( 27.18%)p 0.04( 1.17%)d 2.64( 71.66%) 75. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 12.30%)d 7.13( 87.70%) 76. (0.00509) RY*( 1) C 6 s( 0.38%)p99.99( 93.03%)d17.52( 6.59%) 0.0000 -0.0142 0.0586 0.0115 -0.0000 -0.0000 -0.0288 -0.8530 -0.0190 -0.4490 -0.0000 -0.0000 -0.2204 0.0824 0.1028 77. (0.00286) RY*( 2) C 6 s( 0.03%)p99.99( 98.53%)d48.98( 1.44%) -0.0000 -0.0009 0.0171 -0.0007 -0.0000 -0.0000 -0.0214 0.4686 0.0339 -0.8741 -0.0000 -0.0000 0.0388 0.0578 0.0980 78. (0.00032) RY*( 3) C 6 s( 0.00%)p 1.00( 13.23%)d 6.56( 86.77%) 0.0000 0.0000 0.0000 0.0000 0.0053 0.3637 0.0000 0.0000 0.0000 0.0000 0.6400 -0.6768 0.0000 0.0000 0.0000 79. (0.00026) RY*( 4) C 6 s( 0.00%)p 1.00( 75.96%)d 0.32( 24.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.8715 0.0000 0.0000 0.0000 0.0000 0.0227 0.4898 0.0000 0.0000 0.0000 80. (0.00019) RY*( 5) C 6 s( 94.23%)p 0.00( 0.05%)d 0.06( 5.72%) -0.0000 0.0032 0.9676 0.0778 0.0000 0.0000 0.0171 0.0077 0.0133 0.0015 0.0000 0.0000 0.1093 -0.0515 -0.2063 81. (0.00009) RY*( 6) C 6 s( 1.33%)p 1.10( 1.45%)d73.36( 97.22%) 82. (0.00004) RY*( 7) C 6 s( 48.62%)p 0.02( 1.03%)d 1.04( 50.35%) 83. (0.00001) RY*( 8) C 6 s( 1.26%)p 3.80( 4.81%)d74.25( 93.93%) 84. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 10.86%)d 8.21( 89.14%) 85. (0.00000) RY*(10) C 6 s( 54.19%)p 0.02( 1.20%)d 0.82( 44.62%) 86. (0.00056) RY*( 1) H 7 s(100.00%) -0.0015 1.0000 87. (0.00075) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 88. (0.00282) RY*( 1) C 9 s( 0.00%)p 1.00( 92.77%)d 0.08( 7.23%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0215 0.9629 -0.0000 -0.0000 0.0000 0.0000 -0.2689 0.0000 0.0000 89. (0.00032) RY*( 2) C 9 s( 21.68%)p 3.60( 77.96%)d 0.02( 0.36%) -0.0000 -0.0134 0.4653 -0.0097 0.0000 0.0000 0.0000 -0.0000 -0.0264 0.8825 0.0000 0.0000 0.0000 0.0547 0.0255 90. (0.00021) RY*( 3) C 9 s( 0.00%)p 1.00( 94.59%)d 0.06( 5.41%) 0.0000 0.0000 0.0000 0.0000 0.0166 0.9724 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2326 0.0000 0.0000 0.0000 91. (0.00005) RY*( 4) C 9 s( 60.65%)p 0.25( 15.17%)d 0.40( 24.17%) 92. (0.00001) RY*( 5) C 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 93. (0.00002) RY*( 6) C 9 s( 4.99%)p 0.33( 1.64%)d18.72( 93.37%) 94. (0.00000) RY*( 7) C 9 s( 0.00%)p 1.00( 5.48%)d17.26( 94.52%) 95. (0.00000) RY*( 8) C 9 s( 0.00%)p 1.00( 7.31%)d12.68( 92.69%) 96. (0.00000) RY*( 9) C 9 s( 22.27%)p 0.18( 4.09%)d 3.31( 73.64%) 97. (0.00000) RY*(10) C 9 s( 90.48%)p 0.01( 1.18%)d 0.09( 8.34%) 98. (0.00048) RY*( 1) H 10 s(100.00%) -0.0007 1.0000 99. (0.00048) RY*( 1) H 11 s(100.00%) -0.0007 1.0000 100. (0.00075) RY*( 1) H 12 s(100.00%) -0.0017 1.0000 101. (0.00056) RY*( 1) H 13 s(100.00%) -0.0015 1.0000 102. (0.00060) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 103. (0.01262) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) 0.0001 -0.5860 0.0078 -0.0006 -0.0000 -0.0000 -0.7063 -0.0281 -0.3948 0.0217 -0.0000 -0.0000 -0.0168 0.0133 -0.0000 ( 50.04%) -0.7074* C 2 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 -0.5837 0.0086 -0.0003 -0.0000 -0.0000 0.6973 -0.0031 0.4137 0.0376 -0.0000 -0.0000 -0.0142 0.0159 0.0038 104. (0.01262) BD*( 1) C 1 - C 6 ( 49.96%) 0.7068* C 1 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) 0.0001 -0.5860 0.0078 -0.0006 -0.0000 -0.0000 0.7063 0.0281 -0.3948 0.0217 -0.0000 -0.0000 0.0168 0.0133 -0.0000 ( 50.04%) -0.7074* C 6 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 -0.5837 0.0086 -0.0003 -0.0000 -0.0000 -0.6973 0.0031 0.4137 0.0376 -0.0000 -0.0000 0.0142 0.0159 0.0038 105. (0.00928) BD*( 1) C 1 - H 14 ( 35.87%) 0.5989* C 1 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) -0.0003 0.5590 0.0121 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 -0.8286 0.0179 -0.0000 -0.0000 -0.0000 -0.0006 0.0232 ( 64.13%) -0.8008* H 14 s(100.00%) 1.0000 0.0017 106. (0.01210) BD*( 1) C 2 - C 3 ( 50.63%) 0.7116* C 2 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.04%) 0.0000 -0.5839 0.0088 -0.0005 0.0000 0.0000 -0.0072 -0.0344 -0.8106 -0.0147 0.0000 0.0000 0.0034 0.0014 -0.0206 ( 49.37%) -0.7026* C 3 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0001 -0.5915 0.0074 -0.0006 0.0000 0.0000 -0.0090 -0.0338 0.8052 0.0110 0.0000 0.0000 -0.0040 0.0013 -0.0193 107. (0.18728) BD*( 2) C 2 - C 3 ( 46.96%) 0.6853* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0096 -0.0000 -0.0000 -0.0000 -0.0000 0.0145 -0.0164 -0.0000 -0.0000 -0.0000 ( 53.04%) -0.7283* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0085 -0.0000 -0.0000 -0.0000 -0.0000 0.0115 0.0193 -0.0000 -0.0000 -0.0000 108. (0.00929) BD*( 1) C 2 - H 13 ( 35.76%) 0.5980* C 2 s( 31.78%)p 2.15( 68.17%)d 0.00( 0.05%) 0.0003 -0.5636 -0.0132 0.0005 -0.0000 -0.0000 -0.7154 0.0145 0.4118 -0.0086 -0.0000 -0.0000 0.0163 0.0150 0.0019 ( 64.24%) -0.8015* H 13 s(100.00%) -1.0000 -0.0015 109. (0.01985) BD*( 1) C 3 - C 4 ( 51.72%) 0.7192* C 3 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) -0.0000 0.5821 -0.0091 0.0009 0.0000 0.0000 -0.6955 0.0028 0.4196 0.0267 0.0000 0.0000 -0.0159 -0.0165 -0.0029 ( 48.28%) -0.6948* C 4 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0001 0.5953 -0.0020 0.0011 0.0000 0.0000 0.7068 0.0123 -0.3812 0.0112 0.0000 0.0000 -0.0152 -0.0140 -0.0010 110. (0.00946) BD*( 1) C 3 - H 12 ( 36.23%) 0.6019* C 3 s( 31.07%)p 2.22( 68.88%)d 0.00( 0.05%) 0.0003 -0.5572 -0.0127 0.0011 -0.0000 -0.0000 -0.7172 0.0070 -0.4172 0.0177 -0.0000 -0.0000 -0.0174 0.0147 0.0012 ( 63.77%) -0.7986* H 12 s(100.00%) -1.0000 -0.0017 111. (0.01985) BD*( 1) C 4 - C 5 ( 48.28%) 0.6948* C 4 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0001 -0.5953 0.0020 -0.0011 -0.0000 -0.0000 0.7068 0.0123 0.3812 -0.0112 -0.0000 -0.0000 -0.0152 0.0140 0.0010 ( 51.72%) -0.7192* C 5 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) 0.0000 -0.5821 0.0091 -0.0009 -0.0000 -0.0000 -0.6955 0.0028 -0.4196 -0.0267 -0.0000 -0.0000 -0.0159 0.0165 0.0029 112. (0.01657) BD*( 1) C 4 - C 9 ( 47.99%) 0.6927* C 4 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) 0.0001 -0.5393 -0.0034 0.0025 -0.0000 -0.0000 0.0000 0.0000 -0.8418 0.0086 -0.0000 -0.0000 -0.0000 0.0001 -0.0198 ( 52.01%) -0.7212* C 9 s( 34.02%)p 1.94( 65.94%)d 0.00( 0.05%) -0.0002 -0.5832 0.0056 -0.0014 -0.0000 -0.0000 -0.0000 0.0000 0.8119 0.0131 -0.0000 -0.0000 -0.0000 -0.0005 -0.0217 113. (0.04480) BD*( 2) C 4 - C 9 ( 33.45%) 0.5783* C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0090 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0039 -0.0000 -0.0000 -0.0000 ( 66.55%) -0.8158* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 0.0232 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0256 -0.0000 -0.0000 -0.0000 114. (0.01210) BD*( 1) C 5 - C 6 ( 49.37%) 0.7026* C 5 s( 34.99%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0001 -0.5915 0.0074 -0.0006 -0.0000 -0.0000 0.0090 0.0338 0.8052 0.0110 -0.0000 -0.0000 0.0040 0.0013 -0.0193 ( 50.63%) -0.7116* C 6 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.04%) 0.0000 -0.5839 0.0088 -0.0005 -0.0000 -0.0000 0.0072 0.0344 -0.8106 -0.0147 -0.0000 -0.0000 -0.0034 0.0014 -0.0206 115. (0.18728) BD*( 2) C 5 - C 6 ( 53.04%) 0.7283* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0193 0.0000 0.0000 0.0000 ( 46.96%) -0.6853* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0145 0.0164 0.0000 0.0000 0.0000 116. (0.00946) BD*( 1) C 5 - H 8 ( 36.23%) 0.6019* C 5 s( 31.07%)p 2.22( 68.88%)d 0.00( 0.05%) -0.0003 0.5572 0.0127 -0.0011 -0.0000 -0.0000 -0.7172 0.0070 0.4172 -0.0177 -0.0000 -0.0000 -0.0174 -0.0147 -0.0012 ( 63.77%) -0.7986* H 8 s(100.00%) 1.0000 0.0017 117. (0.00929) BD*( 1) C 6 - H 7 ( 35.76%) 0.5980* C 6 s( 31.78%)p 2.15( 68.17%)d 0.00( 0.05%) -0.0003 0.5636 0.0132 -0.0005 -0.0000 -0.0000 -0.7154 0.0145 -0.4118 0.0086 -0.0000 -0.0000 0.0163 -0.0150 -0.0019 ( 64.24%) -0.8015* H 7 s(100.00%) 1.0000 0.0015 118. (0.00172) BD*( 1) C 9 - H 10 ( 37.23%) 0.6102* C 9 s( 32.96%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0001 -0.5741 -0.0019 0.0005 -0.0000 -0.0000 -0.7067 0.0100 -0.4119 -0.0212 -0.0000 -0.0000 -0.0205 0.0177 0.0039 ( 62.77%) -0.7923* H 10 s(100.00%) -1.0000 -0.0007 119. (0.00172) BD*( 1) C 9 - H 11 ( 37.23%) 0.6102* C 9 s( 32.96%)p 2.03( 66.97%)d 0.00( 0.08%) 0.0001 -0.5741 -0.0019 0.0005 -0.0000 -0.0000 0.7067 -0.0100 -0.4119 -0.0212 -0.0000 -0.0000 0.0205 0.0177 0.0039 ( 62.77%) -0.7923* H 11 s(100.00%) -1.0000 -0.0007 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 60.0 90.0 63.1 90.0 3.1 123.0 270.0 3.0 2. BD ( 1) C 1 - C 6 60.0 270.0 63.1 270.0 3.1 123.0 90.0 3.0 4. BD ( 1) C 2 - C 3 0.0 0.0 2.9 90.0 2.9 177.0 90.0 3.0 5. BD ( 2) C 2 - C 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 1) C 3 - C 4 60.0 270.0 57.2 270.0 2.8 117.2 90.0 2.8 9. BD ( 1) C 4 - C 5 120.0 270.0 117.2 270.0 2.8 57.2 90.0 2.8 11. BD ( 2) C 4 - C 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 1) C 5 - C 6 180.0 0.0 177.0 270.0 3.0 2.9 270.0 2.9 13. BD ( 2) C 5 - C 6 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 16. BD ( 1) C 9 - H 10 60.0 90.0 58.1 90.0 1.9 -- -- -- 17. BD ( 1) C 9 - H 11 60.0 270.0 58.1 270.0 1.9 -- -- -- 25. LP*( 1) C 1 -- -- 90.0 0.0 -- -- -- -- 107. BD*( 2) C 2 - C 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 115. BD*( 2) C 5 - C 6 180.0 0.0 90.0 0.0 90.0 90.0 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 / 46. RY*( 1) C 3 0.53 1.93 0.029 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 3 1.54 1.45 0.042 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 6 0.74 1.93 0.034 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 1.52 1.41 0.041 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 1 - C 6 1.24 1.22 0.035 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 1 - H 14 0.68 1.18 0.025 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 2 - C 3 1.38 1.22 0.037 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 2 - H 13 0.84 1.19 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 3 - H 12 1.88 1.17 0.042 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 6 - H 7 1.91 1.19 0.043 2. BD ( 1) C 1 - C 6 / 36. RY*( 1) C 2 0.74 1.93 0.034 2. BD ( 1) C 1 - C 6 / 37. RY*( 2) C 2 1.52 1.41 0.041 2. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 5 0.53 1.93 0.029 2. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 5 1.54 1.45 0.042 2. BD ( 1) C 1 - C 6 /103. BD*( 1) C 1 - C 2 1.24 1.22 0.035 2. BD ( 1) C 1 - C 6 /105. BD*( 1) C 1 - H 14 0.68 1.18 0.025 2. BD ( 1) C 1 - C 6 /108. BD*( 1) C 2 - H 13 1.91 1.19 0.043 2. BD ( 1) C 1 - C 6 /114. BD*( 1) C 5 - C 6 1.38 1.22 0.037 2. BD ( 1) C 1 - C 6 /116. BD*( 1) C 5 - H 8 1.88 1.17 0.042 2. BD ( 1) C 1 - C 6 /117. BD*( 1) C 6 - H 7 0.84 1.19 0.028 3. BD ( 1) C 1 - H 14 / 36. RY*( 1) C 2 1.12 1.77 0.040 3. BD ( 1) C 1 - H 14 / 76. RY*( 1) C 6 1.12 1.77 0.040 3. BD ( 1) C 1 - H 14 /106. BD*( 1) C 2 - C 3 3.49 1.05 0.054 3. BD ( 1) C 1 - H 14 /114. BD*( 1) C 5 - C 6 3.49 1.05 0.054 4. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.71 1.95 0.033 4. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 1.28 1.41 0.038 4. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 1.60 1.78 0.048 4. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 0.87 1.94 0.037 4. BD ( 1) C 2 - C 3 /103. BD*( 1) C 1 - C 2 1.34 1.21 0.036 4. BD ( 1) C 2 - C 3 /105. BD*( 1) C 1 - H 14 1.74 1.18 0.040 4. BD ( 1) C 2 - C 3 /108. BD*( 1) C 2 - H 13 0.83 1.18 0.028 4. BD ( 1) C 2 - C 3 /109. BD*( 1) C 3 - C 4 1.77 1.20 0.041 4. BD ( 1) C 2 - C 3 /110. BD*( 1) C 3 - H 12 0.86 1.16 0.028 4. BD ( 1) C 2 - C 3 /112. BD*( 1) C 4 - C 9 3.56 1.03 0.054 5. BD ( 2) C 2 - C 3 / 25. LP*( 1) C 1 60.16 0.14 0.092 5. BD ( 2) C 2 - C 3 / 30. RY*( 5) C 1 1.03 1.04 0.032 5. BD ( 2) C 2 - C 3 / 59. RY*( 4) C 4 0.53 1.55 0.028 5. BD ( 2) C 2 - C 3 /107. BD*( 2) C 2 - C 3 0.65 0.27 0.012 5. BD ( 2) C 2 - C 3 /113. BD*( 2) C 4 - C 9 13.93 0.20 0.051 6. BD ( 1) C 2 - H 13 / 26. RY*( 1) C 1 1.06 1.78 0.039 6. BD ( 1) C 2 - H 13 / 46. RY*( 1) C 3 0.95 1.76 0.037 6. BD ( 1) C 2 - H 13 /103. BD*( 1) C 1 - C 2 0.56 1.04 0.022 6. BD ( 1) C 2 - H 13 /104. BD*( 1) C 1 - C 6 3.21 1.04 0.052 6. BD ( 1) C 2 - H 13 /106. BD*( 1) C 2 - C 3 0.65 1.04 0.023 6. BD ( 1) C 2 - H 13 /109. BD*( 1) C 3 - C 4 3.51 1.03 0.054 7. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 0.96 1.96 0.039 7. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.42 1.44 0.040 7. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.68 1.96 0.033 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 0.51 1.47 0.025 7. BD ( 1) C 3 - C 4 / 88. RY*( 1) C 9 0.89 1.77 0.036 7. BD ( 1) C 3 - C 4 /106. BD*( 1) C 2 - C 3 1.44 1.24 0.038 7. BD ( 1) C 3 - C 4 /108. BD*( 1) C 2 - H 13 1.62 1.21 0.040 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 3 - H 12 0.78 1.19 0.027 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 4 - C 5 2.68 1.23 0.051 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 4 - C 9 0.83 1.06 0.026 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 5 - H 8 1.63 1.19 0.039 8. BD ( 1) C 3 - H 12 / 36. RY*( 1) C 2 1.17 1.77 0.041 8. BD ( 1) C 3 - H 12 / 57. RY*( 2) C 4 1.39 1.78 0.045 8. BD ( 1) C 3 - H 12 /103. BD*( 1) C 1 - C 2 3.23 1.06 0.052 8. BD ( 1) C 3 - H 12 /106. BD*( 1) C 2 - C 3 0.66 1.06 0.024 8. BD ( 1) C 3 - H 12 /109. BD*( 1) C 3 - C 4 0.60 1.05 0.022 8. BD ( 1) C 3 - H 12 /111. BD*( 1) C 4 - C 5 4.17 1.05 0.059 9. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 0.68 1.96 0.033 9. BD ( 1) C 4 - C 5 / 47. RY*( 2) C 3 0.51 1.47 0.025 9. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.96 1.96 0.039 9. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 1.42 1.44 0.040 9. BD ( 1) C 4 - C 5 / 88. RY*( 1) C 9 0.89 1.77 0.036 9. BD ( 1) C 4 - C 5 /109. BD*( 1) C 3 - C 4 2.68 1.23 0.051 9. BD ( 1) C 4 - C 5 /110. BD*( 1) C 3 - H 12 1.63 1.19 0.039 9. BD ( 1) C 4 - C 5 /112. BD*( 1) C 4 - C 9 0.83 1.06 0.026 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 5 - C 6 1.44 1.24 0.038 9. BD ( 1) C 4 - C 5 /116. BD*( 1) C 5 - H 8 0.78 1.19 0.027 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 6 - H 7 1.62 1.21 0.040 10. BD ( 1) C 4 - C 9 / 46. RY*( 1) C 3 1.14 1.91 0.042 10. BD ( 1) C 4 - C 9 / 66. RY*( 1) C 5 1.14 1.91 0.042 10. BD ( 1) C 4 - C 9 /106. BD*( 1) C 2 - C 3 1.94 1.19 0.043 10. BD ( 1) C 4 - C 9 /109. BD*( 1) C 3 - C 4 1.06 1.18 0.032 10. BD ( 1) C 4 - C 9 /111. BD*( 1) C 4 - C 5 1.06 1.18 0.032 10. BD ( 1) C 4 - C 9 /114. BD*( 1) C 5 - C 6 1.94 1.19 0.043 11. BD ( 2) C 4 - C 9 / 48. RY*( 3) C 3 1.41 1.60 0.049 11. BD ( 2) C 4 - C 9 / 59. RY*( 4) C 4 0.72 1.55 0.034 11. BD ( 2) C 4 - C 9 / 68. RY*( 3) C 5 1.41 1.60 0.049 11. BD ( 2) C 4 - C 9 /107. BD*( 2) C 2 - C 3 24.80 0.27 0.080 11. BD ( 2) C 4 - C 9 /113. BD*( 2) C 4 - C 9 11.36 0.20 0.049 11. BD ( 2) C 4 - C 9 /115. BD*( 2) C 5 - C 6 24.80 0.27 0.080 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 0.71 1.95 0.033 12. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 1.28 1.41 0.038 12. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 1.60 1.78 0.048 12. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 0.87 1.94 0.037 12. BD ( 1) C 5 - C 6 /104. BD*( 1) C 1 - C 6 1.34 1.21 0.036 12. BD ( 1) C 5 - C 6 /105. BD*( 1) C 1 - H 14 1.74 1.18 0.040 12. BD ( 1) C 5 - C 6 /111. BD*( 1) C 4 - C 5 1.77 1.20 0.041 12. BD ( 1) C 5 - C 6 /112. BD*( 1) C 4 - C 9 3.56 1.03 0.054 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 5 - H 8 0.86 1.16 0.028 12. BD ( 1) C 5 - C 6 /117. BD*( 1) C 6 - H 7 0.83 1.18 0.028 13. BD ( 2) C 5 - C 6 / 25. LP*( 1) C 1 60.16 0.14 0.092 13. BD ( 2) C 5 - C 6 / 30. RY*( 5) C 1 1.03 1.04 0.032 13. BD ( 2) C 5 - C 6 / 59. RY*( 4) C 4 0.53 1.55 0.028 13. BD ( 2) C 5 - C 6 /113. BD*( 2) C 4 - C 9 13.93 0.20 0.051 13. BD ( 2) C 5 - C 6 /115. BD*( 2) C 5 - C 6 0.65 0.27 0.012 14. BD ( 1) C 5 - H 8 / 57. RY*( 2) C 4 1.39 1.78 0.045 14. BD ( 1) C 5 - H 8 / 76. RY*( 1) C 6 1.17 1.77 0.041 14. BD ( 1) C 5 - H 8 /104. BD*( 1) C 1 - C 6 3.23 1.06 0.052 14. BD ( 1) C 5 - H 8 /109. BD*( 1) C 3 - C 4 4.17 1.05 0.059 14. BD ( 1) C 5 - H 8 /111. BD*( 1) C 4 - C 5 0.60 1.05 0.022 14. BD ( 1) C 5 - H 8 /114. BD*( 1) C 5 - C 6 0.66 1.06 0.024 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.06 1.78 0.039 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 5 0.95 1.76 0.037 15. BD ( 1) C 6 - H 7 /103. BD*( 1) C 1 - C 2 3.21 1.04 0.052 15. BD ( 1) C 6 - H 7 /104. BD*( 1) C 1 - C 6 0.56 1.04 0.022 15. BD ( 1) C 6 - H 7 /111. BD*( 1) C 4 - C 5 3.51 1.03 0.054 15. BD ( 1) C 6 - H 7 /114. BD*( 1) C 5 - C 6 0.65 1.04 0.023 16. BD ( 1) C 9 - H 10 / 56. RY*( 1) C 4 1.45 1.68 0.044 16. BD ( 1) C 9 - H 10 /111. BD*( 1) C 4 - C 5 2.95 1.10 0.051 17. BD ( 1) C 9 - H 11 / 56. RY*( 1) C 4 1.45 1.68 0.044 17. BD ( 1) C 9 - H 11 /109. BD*( 1) C 3 - C 4 2.95 1.10 0.051 18. CR ( 1) C 1 / 37. RY*( 2) C 2 1.50 10.81 0.114 18. CR ( 1) C 1 / 77. RY*( 2) C 6 1.50 10.81 0.114 18. CR ( 1) C 1 /102. RY*( 1) H 14 0.57 10.67 0.070 18. CR ( 1) C 1 /106. BD*( 1) C 2 - C 3 0.60 10.62 0.071 18. CR ( 1) C 1 /108. BD*( 1) C 2 - H 13 0.51 10.59 0.066 18. CR ( 1) C 1 /114. BD*( 1) C 5 - C 6 0.60 10.62 0.071 18. CR ( 1) C 1 /117. BD*( 1) C 6 - H 7 0.51 10.59 0.066 19. CR ( 1) C 2 / 27. RY*( 2) C 1 1.51 10.80 0.114 19. CR ( 1) C 2 / 47. RY*( 2) C 3 1.10 10.83 0.098 19. CR ( 1) C 2 /101. RY*( 1) H 13 0.56 10.66 0.069 19. CR ( 1) C 2 /104. BD*( 1) C 1 - C 6 0.58 10.60 0.070 19. CR ( 1) C 2 /109. BD*( 1) C 3 - C 4 0.68 10.59 0.076 19. CR ( 1) C 2 /110. BD*( 1) C 3 - H 12 0.54 10.55 0.068 20. CR ( 1) C 3 / 37. RY*( 2) C 2 1.60 10.81 0.117 20. CR ( 1) C 3 / 56. RY*( 1) C 4 1.81 11.18 0.127 20. CR ( 1) C 3 / 57. RY*( 2) C 4 0.55 11.34 0.070 20. CR ( 1) C 3 /100. RY*( 1) H 12 0.54 10.67 0.068 20. CR ( 1) C 3 /103. BD*( 1) C 1 - C 2 0.60 10.61 0.071 20. CR ( 1) C 3 /111. BD*( 1) C 4 - C 5 0.82 10.60 0.084 20. CR ( 1) C 3 /112. BD*( 1) C 4 - C 9 0.78 10.43 0.081 21. CR ( 1) C 4 / 47. RY*( 2) C 3 1.58 10.87 0.117 21. CR ( 1) C 4 / 67. RY*( 2) C 5 1.58 10.87 0.117 21. CR ( 1) C 4 / 89. RY*( 2) C 9 0.96 10.72 0.090 21. CR ( 1) C 4 /106. BD*( 1) C 2 - C 3 0.52 10.64 0.067 21. CR ( 1) C 4 /110. BD*( 1) C 3 - H 12 0.50 10.59 0.065 21. CR ( 1) C 4 /114. BD*( 1) C 5 - C 6 0.52 10.64 0.067 21. CR ( 1) C 4 /116. BD*( 1) C 5 - H 8 0.50 10.59 0.065 22. CR ( 1) C 5 / 56. RY*( 1) C 4 1.81 11.18 0.127 22. CR ( 1) C 5 / 57. RY*( 2) C 4 0.55 11.34 0.070 22. CR ( 1) C 5 / 77. RY*( 2) C 6 1.60 10.81 0.117 22. CR ( 1) C 5 / 87. RY*( 1) H 8 0.54 10.67 0.068 22. CR ( 1) C 5 /104. BD*( 1) C 1 - C 6 0.60 10.61 0.071 22. CR ( 1) C 5 /109. BD*( 1) C 3 - C 4 0.82 10.60 0.084 22. CR ( 1) C 5 /112. BD*( 1) C 4 - C 9 0.78 10.43 0.081 23. CR ( 1) C 6 / 27. RY*( 2) C 1 1.51 10.80 0.114 23. CR ( 1) C 6 / 67. RY*( 2) C 5 1.10 10.83 0.098 23. CR ( 1) C 6 / 86. RY*( 1) H 7 0.56 10.66 0.069 23. CR ( 1) C 6 /103. BD*( 1) C 1 - C 2 0.58 10.60 0.070 23. CR ( 1) C 6 /111. BD*( 1) C 4 - C 5 0.68 10.59 0.076 23. CR ( 1) C 6 /116. BD*( 1) C 5 - H 8 0.54 10.55 0.068 24. CR ( 1) C 9 / 57. RY*( 2) C 4 1.17 11.43 0.103 24. CR ( 1) C 9 / 98. RY*( 1) H 10 0.71 10.77 0.078 24. CR ( 1) C 9 / 99. RY*( 1) H 11 0.71 10.77 0.078 24. CR ( 1) C 9 /109. BD*( 1) C 3 - C 4 0.52 10.70 0.067 24. CR ( 1) C 9 /111. BD*( 1) C 4 - C 5 0.52 10.70 0.067 25. LP*( 1) C 1 / 30. RY*( 5) C 1 2.80 0.91 0.071 25. LP*( 1) C 1 / 38. RY*( 3) C 2 1.15 1.84 0.065 25. LP*( 1) C 1 / 78. RY*( 3) C 6 1.15 1.84 0.065 25. LP*( 1) C 1 /107. BD*( 2) C 2 - C 3 41.65 0.13 0.095 25. LP*( 1) C 1 /115. BD*( 2) C 5 - C 6 41.65 0.13 0.095 107. BD*( 2) C 2 - C 3 / 39. RY*( 4) C 2 1.13 0.89 0.092 107. BD*( 2) C 2 - C 3 / 49. RY*( 4) C 3 0.93 1.25 0.099 115. BD*( 2) C 5 - C 6 / 69. RY*( 4) C 5 0.93 1.25 0.099 115. BD*( 2) C 5 - C 6 / 79. RY*( 4) C 6 1.13 0.89 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7) 1. BD ( 1) C 1 - C 2 1.98553 -0.87312 117(v),110(v),47(v),77(v) 106(g),104(g),108(g),76(v) 105(g),46(v) 2. BD ( 1) C 1 - C 6 1.98553 -0.87312 108(v),116(v),67(v),37(v) 114(g),103(g),117(g),36(v) 105(g),66(v) 3. BD ( 1) C 1 - H 14 1.98349 -0.70987 106(v),114(v),36(v),76(v) 4. BD ( 1) C 2 - C 3 1.98260 -0.87056 112(v),109(g),105(v),56(v) 103(g),27(v),57(v),110(g) 108(g),26(v) 5. BD ( 2) C 2 - C 3 1.63608 -0.43311 25(v),113(v),30(v),107(g) 59(v) 6. BD ( 1) C 2 - H 13 1.98338 -0.69918 109(v),104(v),26(v),46(v) 106(g),103(g) 7. BD ( 1) C 3 - C 4 1.98260 -0.89669 111(g),116(v),108(v),106(g) 37(v),36(v),88(v),112(g) 110(g),66(v),67(v) 8. BD ( 1) C 3 - H 12 1.98234 -0.71494 111(v),103(v),57(v),36(v) 106(g),109(g) 9. BD ( 1) C 4 - C 5 1.98260 -0.89669 109(g),110(v),117(v),114(g) 77(v),76(v),88(v),112(g) 116(g),46(v),47(v) 10. BD ( 1) C 4 - C 9 1.98936 -0.84498 106(v),114(v),46(v),66(v) 109(g),111(g) 11. BD ( 2) C 4 - C 9 1.50973 -0.43738 107(v),115(v),113(g),48(v) 68(v),59(g) 12. BD ( 1) C 5 - C 6 1.98260 -0.87056 112(v),111(g),105(v),56(v) 104(g),27(v),57(v),116(g) 117(g),26(v) 13. BD ( 2) C 5 - C 6 1.63608 -0.43311 25(v),113(v),30(v),115(g) 59(v) 14. BD ( 1) C 5 - H 8 1.98234 -0.71494 109(v),104(v),57(v),76(v) 114(g),111(g) 15. BD ( 1) C 6 - H 7 1.98338 -0.69918 111(v),103(v),26(v),66(v) 114(g),104(g) 16. BD ( 1) C 9 - H 10 1.99353 -0.76628 111(v),56(v) 17. BD ( 1) C 9 - H 11 1.99353 -0.76628 109(v),56(v) 18. CR ( 1) C 1 1.99915 -10.27347 37(v),77(v),106(v),114(v) 102(v),108(v),117(v) 19. CR ( 1) C 2 1.99918 -10.25735 27(v),47(v),109(v),104(v) 101(v),110(v) 20. CR ( 1) C 3 1.99907 -10.26914 56(v),37(v),111(v),112(v) 103(v),57(v),100(v) 21. CR ( 1) C 4 1.99902 -10.29879 47(v),67(v),89(v),106(v) 114(v),110(v),116(v) 22. CR ( 1) C 5 1.99907 -10.26914 56(v),77(v),109(v),112(v) 104(v),57(v),87(v) 23. CR ( 1) C 6 1.99918 -10.25735 27(v),67(v),111(v),103(v) 86(v),116(v) 24. CR ( 1) C 9 1.99944 -10.36612 57(v),98(v),99(v),109(v) 111(v) 25. LP*( 1) C 1 0.79361 -0.29534 107(v),115(v),30(g),38(v) 78(v) 26. RY*( 1) C 1 0.00458 1.08218 27. RY*( 2) C 1 0.00245 0.53812 28. RY*( 3) C 1 0.00054 1.71796 29. RY*( 4) C 1 0.00016 0.92377 30. RY*( 5) C 1 0.00012 0.61042 31. RY*( 6) C 1 0.00010 2.12499 32. RY*( 7) C 1 0.00004 3.37680 33. RY*( 8) C 1 0.00001 1.87068 34. RY*( 9) C 1 0.00000 2.66418 35. RY*( 10) C 1 0.00000 1.40957 36. RY*( 1) C 2 0.00509 1.05936 37. RY*( 2) C 2 0.00286 0.53995 38. RY*( 3) C 2 0.00032 1.54674 39. RY*( 4) C 2 0.00026 0.72351 40. RY*( 5) C 2 0.00019 0.92396 41. RY*( 6) C 2 0.00009 2.11958 42. RY*( 7) C 2 0.00004 3.12349 43. RY*( 8) C 2 0.00001 1.89209 44. RY*( 9) C 2 0.00000 1.49826 45. RY*( 10) C 2 0.00000 2.97731 46. RY*( 1) C 3 0.00468 1.06148 47. RY*( 2) C 3 0.00240 0.57508 48. RY*( 3) C 3 0.00077 1.16692 49. RY*( 4) C 3 0.00024 1.08606 50. RY*( 5) C 3 0.00020 0.86924 51. RY*( 6) C 3 0.00008 2.13618 52. RY*( 7) C 3 0.00004 3.43605 53. RY*( 8) C 3 0.00001 2.07240 54. RY*( 9) C 3 0.00001 2.52152 55. RY*( 10) C 3 0.00000 1.48655 56. RY*( 1) C 4 0.00544 0.91339 57. RY*( 2) C 4 0.00504 1.06721 58. RY*( 3) C 4 0.00070 1.69648 59. RY*( 4) C 4 0.00037 1.11714 60. RY*( 5) C 4 0.00023 0.79424 61. RY*( 6) C 4 0.00015 2.14201 62. RY*( 7) C 4 0.00008 2.16206 63. RY*( 8) C 4 0.00005 3.35706 64. RY*( 9) C 4 0.00000 2.54684 65. RY*( 10) C 4 0.00000 1.00600 66. RY*( 1) C 5 0.00468 1.06148 67. RY*( 2) C 5 0.00240 0.57508 68. RY*( 3) C 5 0.00077 1.16692 69. RY*( 4) C 5 0.00024 1.08606 70. RY*( 5) C 5 0.00020 0.86924 71. RY*( 6) C 5 0.00008 2.13618 72. RY*( 7) C 5 0.00004 3.43605 73. RY*( 8) C 5 0.00001 2.07240 74. RY*( 9) C 5 0.00001 2.52152 75. RY*( 10) C 5 0.00000 1.48655 76. RY*( 1) C 6 0.00509 1.05936 77. RY*( 2) C 6 0.00286 0.53995 78. RY*( 3) C 6 0.00032 1.54674 79. RY*( 4) C 6 0.00026 0.72351 80. RY*( 5) C 6 0.00019 0.92396 81. RY*( 6) C 6 0.00009 2.11958 82. RY*( 7) C 6 0.00004 3.12349 83. RY*( 8) C 6 0.00001 1.89209 84. RY*( 9) C 6 0.00000 1.49826 85. RY*( 10) C 6 0.00000 2.97731 86. RY*( 1) H 7 0.00056 0.40561 87. RY*( 1) H 8 0.00075 0.39747 88. RY*( 1) C 9 0.00282 0.87472 89. RY*( 2) C 9 0.00032 0.42368 90. RY*( 3) C 9 0.00021 0.41309 91. RY*( 4) C 9 0.00005 1.04972 92. RY*( 5) C 9 0.00001 1.42136 93. RY*( 6) C 9 0.00002 1.96313 94. RY*( 7) C 9 0.00000 1.52602 95. RY*( 8) C 9 0.00000 1.83198 96. RY*( 9) C 9 0.00000 1.64509 97. RY*( 10) C 9 0.00000 3.59902 98. RY*( 1) H 10 0.00048 0.39892 99. RY*( 1) H 11 0.00048 0.39892 100. RY*( 1) H 12 0.00075 0.39747 101. RY*( 1) H 13 0.00056 0.40561 102. RY*( 1) H 14 0.00060 0.39820 103. BD*( 1) C 1 - C 2 0.01262 0.34429 104. BD*( 1) C 1 - C 6 0.01262 0.34429 105. BD*( 1) C 1 - H 14 0.00928 0.30765 106. BD*( 1) C 2 - C 3 0.01210 0.34446 107. BD*( 2) C 2 - C 3 0.18728 -0.16285 115(r),25(v),113(v),39(g) 49(g) 108. BD*( 1) C 2 - H 13 0.00929 0.31287 109. BD*( 1) C 3 - C 4 0.01985 0.33218 110. BD*( 1) C 3 - H 12 0.00946 0.29202 111. BD*( 1) C 4 - C 5 0.01985 0.33218 112. BD*( 1) C 4 - C 9 0.01657 0.16023 113. BD*( 2) C 4 - C 9 0.04480 -0.23413 114. BD*( 1) C 5 - C 6 0.01210 0.34446 115. BD*( 2) C 5 - C 6 0.18728 -0.16285 107(r),25(v),113(v),79(g) 69(g) 116. BD*( 1) C 5 - H 8 0.00946 0.29202 117. BD*( 1) C 6 - H 7 0.00929 0.31287 118. BD*( 1) C 9 - H 10 0.00172 0.26410 119. BD*( 1) C 9 - H 11 0.00172 0.26410 ------------------------------- Total Lewis 46.56882 ( 97.0184%) Valence non-Lewis 1.36889 ( 2.8519%) Rydberg non-Lewis 0.06229 ( 0.1298%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C7H7(1+)\AVANAARTSEN\11-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C7H7(+1)\\1,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0 .00000171,0\C,4,1.4245,3,120.,2,0.,0\C,1,1.4245,2,120.,3,-0.0000027,0\ H,6,1.09,1,120.,2,-180.,0\H,5,1.09,4,120.,3,-180.,0\C,4,1.54,3,120.,2, 180.,0\H,9,1.09,4,120.,3,0.,0\H,9,1.09,4,120.,3,180.,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-A1\HF=-270.6386108\RMSD=7.171e-09\Dipole=0.8 709624,0.,0.5028504\Quadrupole=8.223331,-10.90426,2.6809289,0.0000003, 4.799861,-0.0000002\PG=C02V [C2(H1C1C1C1),SGV(C4H6)]\\@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 22.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 21:55:08 2019.