Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/339121/Gau-23747.inp" -scrdir="/scratch/webmo-13362/339121/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Feb-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------ C6H4 ortho benzyne ------------------ 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 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.40679 B2 1.41289 B3 1.38456 B4 1.25121 B5 1.41289 B6 1.08533 B7 1.08533 B8 1.08801 B9 1.08801 A1 122.44216 A2 110.42915 A3 127.12868 A4 122.44216 A5 122.48355 A6 127.0873 A7 118.95454 A8 118.95454 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 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 1.406788 3 6 0 1.192382 0.000000 2.164728 4 6 0 2.296266 0.000000 1.328998 5 6 0 2.296266 0.000000 0.077790 6 6 0 1.192382 0.000000 -0.757940 7 1 0 1.193166 0.000000 -1.843271 8 1 0 1.193166 0.000000 3.250059 9 1 0 -0.952014 0.000000 1.933511 10 1 0 -0.952014 0.000000 -0.526723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406788 0.000000 3 C 2.471401 1.412886 0.000000 4 C 2.653125 2.297583 1.384559 0.000000 5 C 2.297583 2.653125 2.360905 1.251208 0.000000 6 C 1.412886 2.471401 2.922668 2.360905 1.384559 7 H 2.195744 3.462157 4.007999 3.358589 2.215244 8 H 3.462157 2.195744 1.085331 2.215244 3.358589 9 H 2.155179 1.088011 2.156825 3.304052 3.740992 10 H 1.088011 2.155179 3.441271 3.740992 3.304052 6 7 8 9 10 6 C 0.000000 7 H 1.085331 0.000000 8 H 4.007999 5.093330 0.000000 9 H 3.441271 4.343487 2.516962 0.000000 10 H 2.156825 2.516962 4.343487 2.460234 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 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 -0.703394 1.058652 2 6 0 0.000000 0.703394 1.058652 3 6 0 0.000000 1.461334 -0.133730 4 6 0 0.000000 0.625604 -1.237614 5 6 0 0.000000 -0.625604 -1.237614 6 6 0 0.000000 -1.461334 -0.133730 7 1 0 0.000000 -2.546665 -0.134514 8 1 0 0.000000 2.546665 -0.134514 9 1 0 0.000000 1.230117 2.010666 10 1 0 0.000000 -1.230117 2.010666 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0103327 5.7013535 3.1442237 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 **** There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 37 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3625506483 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 7.02D-04 NBF= 37 12 12 37 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 12 37 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2) Virtual (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14985146. 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) = -230.909947756 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) Virtual (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.22072 -10.22072 -10.20401 -10.20350 -10.19740 Alpha occ. eigenvalues -- -10.19571 -0.86633 -0.75530 -0.73985 -0.61699 Alpha occ. eigenvalues -- -0.57939 -0.50670 -0.46454 -0.45220 -0.39342 Alpha occ. eigenvalues -- -0.38654 -0.37852 -0.26011 -0.25872 -0.25845 Alpha virt. eigenvalues -- -0.07016 -0.01827 0.01633 0.10414 0.13871 Alpha virt. eigenvalues -- 0.16576 0.17498 0.17629 0.27646 0.28621 Alpha virt. eigenvalues -- 0.32860 0.36227 0.48801 0.49082 0.49834 Alpha virt. eigenvalues -- 0.51495 0.55177 0.58809 0.58877 0.58972 Alpha virt. eigenvalues -- 0.59513 0.61924 0.63262 0.65319 0.66971 Alpha virt. eigenvalues -- 0.67644 0.69408 0.75454 0.82713 0.83351 Alpha virt. eigenvalues -- 0.83694 0.86013 0.90121 0.93051 0.93148 Alpha virt. eigenvalues -- 1.01243 1.09470 1.13587 1.16213 1.25690 Alpha virt. eigenvalues -- 1.31425 1.33553 1.36855 1.47210 1.48117 Alpha virt. eigenvalues -- 1.53137 1.55666 1.61405 1.73547 1.77155 Alpha virt. eigenvalues -- 1.81705 1.89698 1.93536 2.03507 2.09851 Alpha virt. eigenvalues -- 2.14077 2.15260 2.16326 2.20869 2.24260 Alpha virt. eigenvalues -- 2.33635 2.40131 2.44175 2.51707 2.64720 Alpha virt. eigenvalues -- 2.69345 2.72210 2.72538 2.76673 2.80218 Alpha virt. eigenvalues -- 3.08807 3.39881 4.06419 4.09686 4.11391 Alpha virt. eigenvalues -- 4.32185 4.33525 4.66434 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.22072 -10.22072 -10.20401 -10.20350 -10.19740 1 1 C 1S -0.00972 0.01000 0.70181 0.70213 0.00075 2 2S 0.00001 0.00016 0.03460 0.03546 -0.00012 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00011 0.00002 -0.00018 0.00032 -0.00001 5 2PZ -0.00021 0.00019 -0.00010 -0.00020 0.00008 6 3S -0.00803 0.00319 -0.00728 -0.01857 -0.00059 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00089 -0.00043 0.00073 -0.00370 0.00014 9 3PZ 0.00414 -0.00147 0.00083 0.00435 -0.00005 10 4XX 0.00026 -0.00021 -0.00685 -0.00655 -0.00008 11 4YY 0.00032 -0.00025 -0.00678 -0.00612 0.00003 12 4ZZ 0.00036 -0.00031 -0.00666 -0.00635 0.00005 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00005 -0.00008 0.00002 0.00011 0.00002 16 2 C 1S 0.00972 0.01000 0.70181 -0.70213 0.00075 17 2S -0.00001 0.00016 0.03460 -0.03546 -0.00012 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00011 -0.00002 0.00018 0.00032 0.00001 20 2PZ 0.00021 0.00019 -0.00010 0.00020 0.00008 21 3S 0.00803 0.00319 -0.00728 0.01857 -0.00059 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00089 0.00043 -0.00073 -0.00370 -0.00014 24 3PZ -0.00414 -0.00147 0.00083 -0.00435 -0.00005 25 4XX -0.00026 -0.00021 -0.00685 0.00655 -0.00008 26 4YY -0.00032 -0.00025 -0.00678 0.00612 0.00003 27 4ZZ -0.00036 -0.00031 -0.00666 0.00635 0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00005 0.00008 -0.00002 0.00011 -0.00002 31 3 C 1S 0.70197 0.70191 -0.01025 0.01007 -0.00886 32 2S 0.03506 0.03481 -0.00084 0.00098 -0.00093 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00033 -0.00030 0.00020 -0.00014 0.00022 35 2PZ -0.00024 -0.00020 -0.00020 0.00013 0.00018 36 3S -0.01524 -0.01097 0.00308 -0.00815 0.00371 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00477 0.00220 -0.00113 0.00423 -0.00205 39 3PZ 0.00008 0.00008 0.00100 -0.00076 -0.00085 40 4XX -0.00660 -0.00670 -0.00003 0.00008 -0.00008 41 4YY -0.00639 -0.00643 -0.00005 0.00012 0.00005 42 4ZZ -0.00646 -0.00647 -0.00019 0.00028 -0.00021 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00010 0.00008 0.00006 -0.00010 0.00003 46 4 C 1S 0.00790 0.00853 -0.00092 -0.00016 0.70160 47 2S -0.00002 0.00006 -0.00021 -0.00017 0.03471 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00012 -0.00015 -0.00001 0.00001 -0.00001 50 2PZ -0.00020 -0.00024 -0.00001 0.00004 0.00019 51 3S 0.00841 0.00367 -0.00008 0.00536 -0.00684 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00013 0.00071 0.00003 -0.00061 -0.00036 54 3PZ 0.00325 0.00134 -0.00001 0.00189 -0.00168 55 4XX -0.00021 -0.00022 -0.00005 -0.00007 -0.00708 56 4YY -0.00049 -0.00027 0.00003 -0.00004 -0.00653 57 4ZZ -0.00043 -0.00038 0.00008 -0.00009 -0.00716 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00010 -0.00014 0.00000 0.00000 0.00009 61 5 C 1S -0.00790 0.00853 -0.00092 0.00016 0.70160 62 2S 0.00002 0.00006 -0.00021 0.00017 0.03471 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00012 0.00015 0.00001 0.00001 0.00001 65 2PZ 0.00020 -0.00024 -0.00001 -0.00004 0.00019 66 3S -0.00841 0.00367 -0.00008 -0.00536 -0.00684 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00013 -0.00071 -0.00003 -0.00061 0.00036 69 3PZ -0.00325 0.00134 -0.00001 -0.00189 -0.00168 70 4XX 0.00021 -0.00022 -0.00005 0.00007 -0.00708 71 4YY 0.00049 -0.00027 0.00003 0.00004 -0.00653 72 4ZZ 0.00043 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3PZ 0.02546 0.00000 0.01022 0.00339 -0.00036 85 4XX -0.00081 0.00000 -0.00002 -0.00033 0.00002 86 4YY -0.00251 0.00000 -0.00104 0.00273 -0.00001 87 4ZZ 0.00305 0.00000 0.00136 -0.00180 -0.00001 88 4XY 0.00000 0.00043 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00087 0.00000 0.00000 0.00000 90 4YZ 0.00071 0.00000 -0.00003 0.00009 -0.00005 91 7 H 1S -0.00439 0.00000 -0.00198 0.00097 0.00000 92 2S -0.01844 0.00000 -0.00847 0.00493 0.00005 93 8 H 1S 0.00005 0.00000 0.00033 0.00009 0.00000 94 2S 0.00039 0.00000 0.00356 0.00106 0.00000 95 9 H 1S 0.00000 0.00000 0.00002 0.00007 0.00000 96 2S -0.00027 0.00000 0.00048 0.00179 0.00000 97 10 H 1S 0.00012 0.00000 0.00006 0.00018 0.00000 98 2S 0.00136 0.00000 0.00036 0.00323 0.00000 71 72 73 74 75 71 4YY 0.00097 72 4ZZ -0.00014 0.00124 73 4XY 0.00000 0.00000 0.00085 74 4XZ 0.00000 0.00000 0.00000 0.00048 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 76 6 C 1S 0.00000 -0.00012 0.00000 0.00000 -0.00016 77 2S -0.00029 0.00165 0.00000 0.00000 0.00154 78 2PX 0.00000 0.00000 0.00070 0.00168 0.00000 79 2PY -0.00086 0.00287 0.00000 0.00000 0.00012 80 2PZ -0.00048 -0.00106 0.00000 0.00000 0.00093 81 3S -0.00033 0.00162 0.00000 0.00000 0.00070 82 3PX 0.00000 0.00000 0.00051 0.00105 0.00000 83 3PY -0.00059 0.00058 0.00000 0.00000 0.00001 84 3PZ -0.00084 -0.00039 0.00000 0.00000 0.00008 85 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 86 4YY 0.00006 -0.00012 0.00000 0.00000 -0.00007 87 4ZZ -0.00015 0.00000 0.00000 0.00000 0.00014 88 4XY 0.00000 0.00000 0.00000 0.00007 0.00000 89 4XZ 0.00000 0.00000 -0.00009 0.00000 0.00000 90 4YZ 0.00001 -0.00011 0.00000 0.00000 0.00000 91 7 H 1S 0.00007 -0.00002 0.00000 0.00000 0.00000 92 2S 0.00086 -0.00041 0.00000 0.00000 -0.00014 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05192 77 2S -0.01410 0.33439 78 2PX 0.00000 0.00000 0.34660 79 2PY 0.00000 0.00000 0.00000 0.43122 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38048 81 3S -0.03060 0.21088 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.13247 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06187 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.07334 85 4XX -0.00086 -0.01180 0.00000 0.00000 0.00000 86 4YY -0.00163 0.00284 0.00000 0.00000 0.00000 87 4ZZ -0.00126 -0.00382 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00211 0.03362 0.00000 0.09927 0.00000 92 2S -0.00141 0.01416 0.00000 0.06120 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00015 0.00000 0.00023 0.00014 97 10 H 1S 0.00000 -0.00022 0.00000 -0.00001 -0.00059 98 2S 0.00024 -0.00371 0.00000 -0.00010 -0.00875 81 82 83 84 85 81 3S 0.23131 82 3PX 0.00000 0.15750 83 3PY 0.00000 0.00000 0.03357 84 3PZ 0.00000 0.00000 0.00000 0.05514 85 4XX -0.00740 0.00000 0.00000 0.00000 0.00095 86 4YY 0.00257 0.00000 0.00000 0.00000 -0.00005 87 4ZZ -0.00253 0.00000 0.00000 0.00000 0.00012 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.04275 0.00000 0.04042 0.00000 -0.00074 92 2S 0.02290 0.00000 0.03409 0.00000 -0.00071 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00005 0.00000 0.00011 0.00000 0.00000 95 9 H 1S 0.00010 0.00000 0.00004 0.00014 0.00000 96 2S 0.00132 0.00000 0.00050 0.00165 0.00000 97 10 H 1S -0.00423 0.00000 -0.00018 -0.00219 0.00000 98 2S -0.01606 0.00000 -0.00051 -0.00765 0.00008 86 87 88 89 90 86 4YY 0.00225 87 4ZZ -0.00042 0.00142 88 4XY 0.00000 0.00000 0.00037 89 4XZ 0.00000 0.00000 0.00000 0.00069 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 91 7 H 1S 0.00763 -0.00135 0.00000 0.00000 0.00000 92 2S 0.00692 -0.00372 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 97 10 H 1S -0.00001 0.00013 0.00000 0.00000 -0.00001 98 2S -0.00026 0.00073 0.00000 0.00000 -0.00008 91 92 93 94 95 91 7 H 1S 0.21646 92 2S 0.10923 0.14958 93 8 H 1S 0.00000 0.00000 0.21646 94 2S 0.00000 0.00002 0.10923 0.14958 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00057 0.21587 96 2S 0.00000 -0.00009 -0.00054 -0.00173 0.10940 97 10 H 1S -0.00001 -0.00057 0.00000 0.00000 -0.00001 98 2S -0.00054 -0.00173 0.00000 -0.00009 -0.00058 96 97 98 96 2S 0.14835 97 10 H 1S -0.00058 0.21587 98 2S -0.00134 0.10940 0.14835 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71422 3 2PX 0.57003 4 2PY 0.74940 5 2PZ 0.73718 6 3S 0.51813 7 3PX 0.43257 8 3PY 0.18671 9 3PZ 0.22086 10 4XX -0.02461 11 4YY 0.00318 12 4ZZ 0.00926 13 4XY 0.00510 14 4XZ 0.00296 15 4YZ 0.01283 16 2 C 1S 1.99188 17 2S 0.71422 18 2PX 0.57003 19 2PY 0.74940 20 2PZ 0.73718 21 3S 0.51813 22 3PX 0.43257 23 3PY 0.18671 24 3PZ 0.22086 25 4XX -0.02461 26 4YY 0.00318 27 4ZZ 0.00926 28 4XY 0.00510 29 4XZ 0.00296 30 4YZ 0.01283 31 3 C 1S 1.99189 32 2S 0.71479 33 2PX 0.58269 34 2PY 0.76517 35 2PZ 0.70099 36 3S 0.53353 37 3PX 0.43282 38 3PY 0.20201 39 3PZ 0.21374 40 4XX -0.02491 41 4YY 0.01756 42 4ZZ -0.00086 43 4XY 0.00276 44 4XZ 0.00568 45 4YZ 0.01185 46 4 C 1S 1.99201 47 2S 0.71053 48 2PX 0.58595 49 2PY 0.83510 50 2PZ 0.59888 51 3S 0.52228 52 3PX 0.36833 53 3PY 0.09953 54 3PZ 0.30465 55 4XX -0.02282 56 4YY 0.00385 57 4ZZ -0.01004 58 4XY 0.00762 59 4XZ 0.00350 60 4YZ 0.00948 61 5 C 1S 1.99201 62 2S 0.71053 63 2PX 0.58595 64 2PY 0.83510 65 2PZ 0.59888 66 3S 0.52228 67 3PX 0.36833 68 3PY 0.09953 69 3PZ 0.30465 70 4XX -0.02282 71 4YY 0.00385 72 4ZZ -0.01004 73 4XY 0.00762 74 4XZ 0.00350 75 4YZ 0.00948 76 6 C 1S 1.99189 77 2S 0.71479 78 2PX 0.58269 79 2PY 0.76517 80 2PZ 0.70099 81 3S 0.53353 82 3PX 0.43282 83 3PY 0.20201 84 3PZ 0.21374 85 4XX -0.02491 86 4YY 0.01756 87 4ZZ -0.00086 88 4XY 0.00276 89 4XZ 0.00568 90 4YZ 0.01185 91 7 H 1S 0.53084 92 2S 0.32246 93 8 H 1S 0.53084 94 2S 0.32246 95 9 H 1S 0.53014 96 2S 0.32830 97 10 H 1S 0.53014 98 2S 0.32830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903131 0.555711 -0.031208 -0.062498 -0.049482 0.549402 2 C 0.555711 4.903131 0.549402 -0.049482 -0.062498 -0.031208 3 C -0.031208 0.549402 4.848327 0.553734 -0.059907 -0.024473 4 C -0.062498 -0.049482 0.553734 4.894460 0.758392 -0.059907 5 C -0.049482 -0.062498 -0.059907 0.758392 4.894460 0.553734 6 C 0.549402 -0.031208 -0.024473 -0.059907 0.553734 4.848327 7 H -0.050913 0.003886 0.000055 0.006399 -0.040580 0.352894 8 H 0.003886 -0.050913 0.352894 -0.040580 0.006399 0.000055 9 H -0.037639 0.349301 -0.043361 0.006047 0.002301 0.004231 10 H 0.349301 -0.037639 0.004231 0.002301 0.006047 -0.043361 7 8 9 10 1 C -0.050913 0.003886 -0.037639 0.349301 2 C 0.003886 -0.050913 0.349301 -0.037639 3 C 0.000055 0.352894 -0.043361 0.004231 4 C 0.006399 -0.040580 0.006047 0.002301 5 C -0.040580 0.006399 0.002301 0.006047 6 C 0.352894 0.000055 0.004231 -0.043361 7 H 0.584492 0.000019 -0.000091 -0.002854 8 H 0.000019 0.584492 -0.002854 -0.000091 9 H -0.000091 -0.002854 0.583012 -0.002503 10 H -0.002854 -0.000091 -0.002503 0.583012 Mulliken charges: 1 1 C -0.129692 2 C -0.129692 3 C -0.149693 4 C -0.008866 5 C -0.008866 6 C -0.149693 7 H 0.146695 8 H 0.146695 9 H 0.141556 10 H 0.141556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011864 2 C 0.011864 3 C -0.002998 4 C -0.008866 5 C -0.008866 6 C -0.002998 Electronic spatial extent (au): = 403.8527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.4586 Tot= 1.4586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7058 YY= -29.0013 ZZ= -33.5640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6154 YY= 4.0890 ZZ= -0.4736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.6444 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3027 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.3949 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9810 YYYY= -252.0182 ZZZZ= -234.6184 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.4808 XXZZ= -48.9045 YYZZ= -84.3723 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.873625506483D+02 E-N=-9.091080208237D+02 KE= 2.286307490636D+02 Symmetry A1 KE= 1.153178181264D+02 Symmetry A2 KE= 2.256738729918D+00 Symmetry B1 KE= 4.236127770147D+00 Symmetry B2 KE= 1.068200644371D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -10.220725 15.882764 2 (A1)--O -10.220719 15.881865 3 (A1)--O -10.204013 15.876346 4 (B2)--O -10.203504 15.886642 5 (A1)--O -10.197402 15.865488 6 (B2)--O -10.195712 15.891203 7 (A1)--O -0.866327 1.536837 8 (B2)--O -0.755300 1.628940 9 (A1)--O -0.739847 1.736127 10 (A1)--O -0.616987 1.550535 11 (B2)--O -0.579386 1.503584 12 (A1)--O -0.506698 1.068759 13 (B2)--O -0.464539 1.262444 14 (A1)--O -0.452197 1.461773 15 (B2)--O -0.393417 1.354454 16 (A1)--O -0.386543 1.349375 17 (B1)--O -0.378522 0.956839 18 (A2)--O -0.260110 1.128369 19 (A1)--O -0.258717 1.331803 20 (B1)--O -0.258451 1.161225 21 (B2)--V -0.070156 1.571426 22 (B1)--V -0.018270 1.381952 23 (A2)--V 0.016333 1.390013 24 (A1)--V 0.104141 0.951637 25 (B2)--V 0.138712 0.992892 26 (A1)--V 0.165759 1.129247 27 (B2)--V 0.174981 1.223277 28 (A2)--V 0.176285 1.687586 29 (B2)--V 0.276458 1.491416 30 (A1)--V 0.286211 1.557077 31 (A1)--V 0.328596 1.705799 32 (B2)--V 0.362275 1.581011 33 (A1)--V 0.488014 1.558112 34 (B2)--V 0.490817 2.354920 35 (A1)--V 0.498342 1.685208 36 (B1)--V 0.514950 1.959429 37 (A1)--V 0.551775 1.992800 38 (B2)--V 0.588088 2.124152 39 (A2)--V 0.588773 2.028015 40 (B1)--V 0.589724 1.976522 41 (A1)--V 0.595132 1.703052 42 (A1)--V 0.619241 2.245198 43 (B2)--V 0.632619 2.233263 44 (B1)--V 0.653187 2.138593 45 (A2)--V 0.669706 2.196729 46 (B2)--V 0.676444 2.450954 47 (B2)--V 0.694084 2.130470 48 (A2)--V 0.754543 2.228526 49 (A1)--V 0.827127 2.129794 50 (A1)--V 0.833508 2.365495 51 (B2)--V 0.836936 2.982637 52 (B2)--V 0.860129 2.656133 53 (A1)--V 0.901212 2.552165 54 (A1)--V 0.930508 2.363762 55 (B2)--V 0.931484 2.632429 56 (B2)--V 1.012428 2.533904 57 (A1)--V 1.094699 2.154830 58 (B2)--V 1.135866 2.511097 59 (B2)--V 1.162131 2.374069 60 (B1)--V 1.256901 2.416594 61 (B2)--V 1.314253 2.408784 62 (A1)--V 1.335531 2.412897 63 (B1)--V 1.368552 2.517795 64 (B1)--V 1.472099 2.668457 65 (A2)--V 1.481171 2.666829 66 (A2)--V 1.531372 2.722354 67 (B1)--V 1.556662 2.745092 68 (A1)--V 1.614052 2.838769 69 (B2)--V 1.735474 2.826397 70 (A1)--V 1.771549 3.091015 71 (A1)--V 1.817053 3.136061 72 (B2)--V 1.896981 3.430932 73 (A1)--V 1.935359 3.415215 74 (A1)--V 2.035072 3.620693 75 (B2)--V 2.098510 3.622867 76 (A2)--V 2.140771 3.324853 77 (B2)--V 2.152597 3.614384 78 (B1)--V 2.163257 3.379500 79 (A1)--V 2.208688 3.599692 80 (B1)--V 2.242601 3.504160 81 (A2)--V 2.336347 3.565152 82 (A2)--V 2.401312 3.667639 83 (B2)--V 2.441749 3.856375 84 (A1)--V 2.517068 4.128781 85 (B2)--V 2.647203 4.143702 86 (A1)--V 2.693452 4.588741 87 (A2)--V 2.722095 4.027472 88 (A1)--V 2.725380 4.368964 89 (B2)--V 2.766728 4.712353 90 (B2)--V 2.802179 4.811470 91 (B2)--V 3.088067 5.070378 92 (B2)--V 3.398812 5.393460 93 (A1)--V 4.064190 10.146714 94 (B2)--V 4.096860 10.183180 95 (A1)--V 4.113912 10.154936 96 (A1)--V 4.321847 10.132415 97 (B2)--V 4.335253 10.171530 98 (B2)--V 4.664343 10.361072 Total kinetic energy from orbitals= 2.286307490636D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/339121/Gau-23748.EIn" output file "/scratch/webmo-13362/339121/Gau-23748.EOu" message file "/scratch/webmo-13362/339121/Gau-23748.EMs" fchk file "/scratch/webmo-13362/339121/Gau-23748.EFC" mat. el file "/scratch/webmo-13362/339121/Gau-23748.EUF" Writing Wrt12E file "/scratch/webmo-13362/339121/Gau-23748.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 4851 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H4 ortho benzyne NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20373 2 C 1 s Val( 2s) 0.98191 -0.11528 3 C 1 s Ryd( 3s) 0.00079 1.02958 4 C 1 s Ryd( 4s) 0.00007 4.19859 5 C 1 px Val( 2p) 1.00992 -0.11130 6 C 1 px Ryd( 3p) 0.00057 0.61798 7 C 1 py Val( 2p) 1.08968 -0.01674 8 C 1 py Ryd( 3p) 0.00362 0.78859 9 C 1 pz Val( 2p) 1.14284 -0.04185 10 C 1 pz Ryd( 3p) 0.00439 1.00482 11 C 1 dxy Ryd( 3d) 0.00048 1.89856 12 C 1 dxz Ryd( 3d) 0.00039 1.80926 13 C 1 dyz Ryd( 3d) 0.00098 2.34017 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.30049 15 C 1 dz2 Ryd( 3d) 0.00093 2.25349 16 C 2 s Cor( 1s) 2.00000 -10.20373 17 C 2 s Val( 2s) 0.98191 -0.11528 18 C 2 s Ryd( 3s) 0.00079 1.02958 19 C 2 s Ryd( 4s) 0.00007 4.19859 20 C 2 px Val( 2p) 1.00992 -0.11130 21 C 2 px Ryd( 3p) 0.00057 0.61798 22 C 2 py Val( 2p) 1.08968 -0.01674 23 C 2 py Ryd( 3p) 0.00362 0.78859 24 C 2 pz Val( 2p) 1.14284 -0.04185 25 C 2 pz Ryd( 3p) 0.00439 1.00482 26 C 2 dxy Ryd( 3d) 0.00048 1.89856 27 C 2 dxz Ryd( 3d) 0.00039 1.80926 28 C 2 dyz Ryd( 3d) 0.00098 2.34017 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.30049 30 C 2 dz2 Ryd( 3d) 0.00093 2.25349 31 C 3 s Cor( 1s) 2.00000 -10.22069 32 C 3 s Val( 2s) 0.99749 -0.12047 33 C 3 s Ryd( 3s) 0.00084 1.06620 34 C 3 s Ryd( 4s) 0.00005 4.14922 35 C 3 px Val( 2p) 1.02364 -0.11858 36 C 3 px Ryd( 3p) 0.00074 0.60752 37 C 3 py Val( 2p) 1.21421 -0.05761 38 C 3 py Ryd( 3p) 0.00433 1.04595 39 C 3 pz Val( 2p) 1.02576 -0.02368 40 C 3 pz Ryd( 3p) 0.00537 0.63683 41 C 3 dxy Ryd( 3d) 0.00051 1.81821 42 C 3 dxz Ryd( 3d) 0.00050 1.91977 43 C 3 dyz Ryd( 3d) 0.00086 2.40327 44 C 3 dx2y2 Ryd( 3d) 0.00114 2.22069 45 C 3 dz2 Ryd( 3d) 0.00104 2.32026 46 C 4 s Cor( 1s) 2.00000 -10.19653 47 C 4 s Val( 2s) 0.96107 -0.05706 48 C 4 s Ryd( 3s) 0.00211 1.19702 49 C 4 s Ryd( 4s) 0.00003 4.08277 50 C 4 px Val( 2p) 0.96149 -0.07811 51 C 4 px Ryd( 3p) 0.00042 0.63459 52 C 4 py Val( 2p) 1.10379 0.03134 53 C 4 py Ryd( 3p) 0.00342 0.74799 54 C 4 pz Val( 2p) 0.93927 -0.03783 55 C 4 pz Ryd( 3p) 0.00480 0.65015 56 C 4 dxy Ryd( 3d) 0.00076 2.02380 57 C 4 dxz Ryd( 3d) 0.00058 1.83895 58 C 4 dyz Ryd( 3d) 0.00129 2.36757 59 C 4 dx2y2 Ryd( 3d) 0.00095 2.45051 60 C 4 dz2 Ryd( 3d) 0.00056 2.19113 61 C 5 s Cor( 1s) 2.00000 -10.19653 62 C 5 s Val( 2s) 0.96107 -0.05706 63 C 5 s Ryd( 3s) 0.00211 1.19702 64 C 5 s Ryd( 4s) 0.00003 4.08277 65 C 5 px Val( 2p) 0.96149 -0.07811 66 C 5 px Ryd( 3p) 0.00042 0.63459 67 C 5 py Val( 2p) 1.10379 0.03134 68 C 5 py Ryd( 3p) 0.00342 0.74799 69 C 5 pz Val( 2p) 0.93927 -0.03783 70 C 5 pz Ryd( 3p) 0.00480 0.65015 71 C 5 dxy Ryd( 3d) 0.00076 2.02380 72 C 5 dxz Ryd( 3d) 0.00058 1.83895 73 C 5 dyz Ryd( 3d) 0.00129 2.36757 74 C 5 dx2y2 Ryd( 3d) 0.00095 2.45051 75 C 5 dz2 Ryd( 3d) 0.00056 2.19113 76 C 6 s Cor( 1s) 2.00000 -10.22069 77 C 6 s Val( 2s) 0.99749 -0.12047 78 C 6 s Ryd( 3s) 0.00084 1.06620 79 C 6 s Ryd( 4s) 0.00005 4.14922 80 C 6 px Val( 2p) 1.02364 -0.11858 81 C 6 px Ryd( 3p) 0.00074 0.60752 82 C 6 py Val( 2p) 1.21421 -0.05761 83 C 6 py Ryd( 3p) 0.00433 1.04595 84 C 6 pz Val( 2p) 1.02576 -0.02368 85 C 6 pz Ryd( 3p) 0.00537 0.63683 86 C 6 dxy Ryd( 3d) 0.00051 1.81821 87 C 6 dxz Ryd( 3d) 0.00050 1.91977 88 C 6 dyz Ryd( 3d) 0.00086 2.40327 89 C 6 dx2y2 Ryd( 3d) 0.00114 2.22069 90 C 6 dz2 Ryd( 3d) 0.00104 2.32026 91 H 7 s Val( 1s) 0.75166 0.10619 92 H 7 s Ryd( 2s) 0.00098 0.56023 93 H 8 s Val( 1s) 0.75166 0.10619 94 H 8 s Ryd( 2s) 0.00098 0.56023 95 H 9 s Val( 1s) 0.75230 0.10274 96 H 9 s Ryd( 2s) 0.00076 0.57452 97 H 10 s Val( 1s) 0.75230 0.10274 98 H 10 s Ryd( 2s) 0.00076 0.57452 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.23728 2.00000 4.22435 0.01293 6.23728 C 2 -0.23728 2.00000 4.22435 0.01293 6.23728 C 3 -0.27648 2.00000 4.26110 0.01538 6.27648 C 4 0.01946 2.00000 3.96563 0.01492 5.98054 C 5 0.01946 2.00000 3.96563 0.01492 5.98054 C 6 -0.27648 2.00000 4.26110 0.01538 6.27648 H 7 0.24735 0.00000 0.75166 0.00098 0.75265 H 8 0.24735 0.00000 0.75166 0.00098 0.75265 H 9 0.24694 0.00000 0.75230 0.00076 0.75306 H 10 0.24694 0.00000 0.75230 0.00076 0.75306 ==================================================================== * Total * 0.00000 11.99998 27.91008 0.08994 40.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 27.91008 ( 99.6789% of 28) Natural Minimal Basis 39.91006 ( 99.7751% of 40) Natural Rydberg Basis 0.08994 ( 0.2249% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 3 [core]2s( 1.00)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.00)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.00)3p( 0.01) C 6 [core]2s( 1.00)2p( 3.26)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.75) H 9 1s( 0.75) H 10 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 36.77663 3.22337 6 11 0 3 3 3 2 2 1.70 38.08319 1.91681 6 13 0 1 1 3 3 2 1.67 38.79777 1.20223 6 14 0 0 0 3 4 2 1.66 38.79777 1.20223 6 14 0 0 0 3 5 2 1.61 38.79777 1.20223 6 14 0 0 0 3 6 2 1.67 38.79777 1.20223 6 14 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 26.79779 ( 95.706% of 28) ================== ============================= Total Lewis 38.79777 ( 96.994% of 40) ----------------------------------------------------- Valence non-Lewis 1.14954 ( 2.874% of 40) Rydberg non-Lewis 0.05269 ( 0.132% of 40) ================== ============================= Total non-Lewis 1.20223 ( 3.006% of 40) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98474) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 36.17%)p 1.76( 63.77%)d 0.00( 0.06%) 0.0000 0.6013 -0.0087 -0.0018 0.0000 0.0000 0.7978 0.0165 0.0037 0.0294 0.0000 0.0000 -0.0018 -0.0236 -0.0093 ( 50.00%) 0.7071* C 2 s( 36.17%)p 1.76( 63.77%)d 0.00( 0.06%) 0.0000 0.6013 -0.0087 -0.0018 0.0000 0.0000 -0.7978 -0.0165 0.0037 0.0294 0.0000 0.0000 0.0018 -0.0236 -0.0093 8. (1.96174) BD ( 1) C 1- C 6 ( 49.85%) 0.7060* C 1 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.06%) 0.0000 0.5926 -0.0077 -0.0020 0.0000 0.0000 -0.4430 -0.0314 -0.6715 0.0006 0.0000 0.0000 0.0173 -0.0091 0.0157 ( 50.15%) 0.7082* C 6 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.06%) 0.0000 0.6068 -0.0058 -0.0018 0.0000 0.0000 0.4071 -0.0202 0.6812 0.0307 0.0000 0.0000 0.0180 -0.0117 0.0132 9. (1.70181) BD ( 2) C 1- C 6 ( 49.49%) 0.7035* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0201 0.0000 0.0000 0.0000 ( 50.51%) 0.7107* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0215 0.0098 0.0000 0.0000 0.0000 10. (1.97440) BD ( 1) C 1- H 10 ( 62.25%) 0.7890* C 1 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 0.5351 0.0121 0.0036 0.0000 0.0000 -0.4064 0.0065 0.7399 -0.0121 0.0000 0.0000 -0.0192 -0.0079 0.0186 ( 37.75%) 0.6144* H 10 s(100.00%) 1.0000 0.0014 11. (1.96174) BD ( 1) C 2- C 3 ( 49.85%) 0.7060* C 2 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.06%) 0.0000 0.5926 -0.0077 -0.0020 0.0000 0.0000 0.4430 0.0314 -0.6715 0.0006 0.0000 0.0000 -0.0173 -0.0091 0.0157 ( 50.15%) 0.7082* C 3 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.06%) 0.0000 0.6068 -0.0058 -0.0018 0.0000 0.0000 -0.4071 0.0202 0.6812 0.0307 0.0000 0.0000 -0.0180 -0.0117 0.0132 12. (1.70181) BD ( 2) C 2- C 3 ( 49.49%) 0.7035* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0201 0.0000 0.0000 0.0000 ( 50.51%) 0.7107* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0149 0.0000 0.0000 0.0000 0.0000 -0.0215 0.0098 0.0000 0.0000 0.0000 13. (1.97440) BD ( 1) C 2- H 9 ( 62.25%) 0.7890* C 2 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 0.5351 0.0121 0.0036 0.0000 0.0000 0.4064 -0.0065 0.7399 -0.0121 0.0000 0.0000 0.0192 -0.0079 0.0186 ( 37.75%) 0.6144* H 9 s(100.00%) 1.0000 0.0014 14. (1.98162) BD ( 1) C 3- C 4 ( 49.61%) 0.7043* C 3 s( 32.01%)p 2.12( 67.92%)d 0.00( 0.07%) 0.0000 0.5657 -0.0062 -0.0009 0.0000 0.0000 -0.3796 0.0287 -0.7301 -0.0344 0.0000 0.0000 0.0195 -0.0077 0.0173 ( 50.39%) 0.7099* C 4 s( 49.53%)p 1.02( 50.40%)d 0.00( 0.07%) 0.0000 0.7038 -0.0006 -0.0004 0.0000 0.0000 0.5979 0.0161 0.3823 0.0068 0.0000 0.0000 0.0214 -0.0102 0.0123 15. (1.98888) BD ( 1) C 3- H 8 ( 62.85%) 0.7928* C 3 s( 31.07%)p 2.22( 68.86%)d 0.00( 0.07%) 0.0000 0.5573 0.0114 0.0020 0.0000 0.0000 0.8297 -0.0138 0.0000 -0.0050 0.0000 0.0000 -0.0004 -0.0236 -0.0123 ( 37.15%) 0.6095* H 8 s(100.00%) 1.0000 0.0032 16. (1.99054) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 50.08%)p 0.99( 49.83%)d 0.00( 0.09%) 0.0000 0.7076 -0.0091 0.0002 0.0000 0.0000 -0.6310 -0.0234 -0.3151 -0.0173 0.0000 0.0000 0.0060 -0.0256 -0.0146 ( 50.00%) 0.7071* C 5 s( 50.08%)p 0.99( 49.83%)d 0.00( 0.09%) 0.0000 0.7076 -0.0091 0.0002 0.0000 0.0000 0.6310 0.0234 -0.3151 -0.0173 0.0000 0.0000 -0.0060 -0.0256 -0.0146 17. (1.92889) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.48%)p99.99( 99.42%)d 0.21( 0.10%) 0.0000 0.0534 0.0439 0.0004 0.0000 0.0000 0.4901 0.0168 -0.8670 0.0451 0.0000 0.0000 0.0263 0.0157 -0.0067 ( 50.00%) 0.7071* C 5 s( 0.48%)p99.99( 99.42%)d 0.21( 0.10%) 0.0000 0.0534 0.0439 0.0004 0.0000 0.0000 -0.4901 -0.0168 -0.8670 0.0451 0.0000 0.0000 -0.0263 0.0157 -0.0067 18. (1.67674) BD ( 3) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0248 0.0158 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0248 0.0158 0.0000 0.0000 0.0000 19. (1.98162) BD ( 1) C 5- C 6 ( 50.39%) 0.7099* C 5 s( 49.53%)p 1.02( 50.40%)d 0.00( 0.07%) 0.0000 0.7038 -0.0006 -0.0004 0.0000 0.0000 -0.5979 -0.0161 0.3823 0.0068 0.0000 0.0000 -0.0214 -0.0102 0.0123 ( 49.61%) 0.7043* C 6 s( 32.01%)p 2.12( 67.92%)d 0.00( 0.07%) 0.0000 0.5657 -0.0062 -0.0009 0.0000 0.0000 0.3796 -0.0287 -0.7301 -0.0344 0.0000 0.0000 -0.0195 -0.0077 0.0173 20. (1.98888) BD ( 1) C 6- H 7 ( 62.85%) 0.7928* C 6 s( 31.07%)p 2.22( 68.86%)d 0.00( 0.07%) 0.0000 0.5573 0.0114 0.0020 0.0000 0.0000 -0.8297 0.0138 0.0000 -0.0050 0.0000 0.0000 0.0004 -0.0236 -0.0123 ( 37.15%) 0.6095* H 7 s(100.00%) 1.0000 0.0032 ---------------- non-Lewis ---------------------------------------------------- 21. (0.01234) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 36.17%)p 1.76( 63.77%)d 0.00( 0.06%) 0.0000 0.6013 -0.0087 -0.0018 0.0000 0.0000 0.7978 0.0165 0.0037 0.0294 0.0000 0.0000 -0.0018 -0.0236 -0.0093 ( 50.00%) -0.7071* C 2 s( 36.17%)p 1.76( 63.77%)d 0.00( 0.06%) 0.0000 0.6013 -0.0087 -0.0018 0.0000 0.0000 -0.7978 -0.0165 0.0037 0.0294 0.0000 0.0000 0.0018 -0.0236 -0.0093 22. (0.01839) BD*( 1) C 1- C 6 ( 50.15%) 0.7082* C 1 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.06%) 0.0000 -0.5926 0.0077 0.0020 0.0000 0.0000 0.4430 0.0314 0.6715 -0.0006 0.0000 0.0000 -0.0173 0.0091 -0.0157 ( 49.85%) -0.7060* C 6 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.06%) 0.0000 -0.6068 0.0058 0.0018 0.0000 0.0000 -0.4071 0.0202 -0.6812 -0.0307 0.0000 0.0000 -0.0180 0.0117 -0.0132 23. (0.33281) BD*( 2) C 1- C 6 ( 50.51%) 0.7107* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0201 0.0000 0.0000 0.0000 ( 49.49%) -0.7035* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0215 0.0098 0.0000 0.0000 0.0000 24. (0.01118) BD*( 1) C 1- H 10 ( 37.75%) 0.6144* C 1 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 -0.5351 -0.0121 -0.0036 0.0000 0.0000 0.4064 -0.0065 -0.7399 0.0121 0.0000 0.0000 0.0192 0.0079 -0.0186 ( 62.25%) -0.7890* H 10 s(100.00%) -1.0000 -0.0014 25. (0.01839) BD*( 1) C 2- C 3 ( 50.15%) 0.7082* C 2 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.06%) 0.0000 -0.5926 0.0077 0.0020 0.0000 0.0000 -0.4430 -0.0314 0.6715 -0.0006 0.0000 0.0000 0.0173 0.0091 -0.0157 ( 49.85%) -0.7060* C 3 s( 36.82%)p 1.71( 63.11%)d 0.00( 0.06%) 0.0000 -0.6068 0.0058 0.0018 0.0000 0.0000 0.4071 -0.0202 -0.6812 -0.0307 0.0000 0.0000 0.0180 0.0117 -0.0132 26. (0.33281) BD*( 2) C 2- C 3 ( 50.51%) 0.7107* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0201 0.0000 0.0000 0.0000 ( 49.49%) -0.7035* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0149 0.0000 0.0000 0.0000 0.0000 -0.0215 0.0098 0.0000 0.0000 0.0000 27. (0.01118) BD*( 1) C 2- H 9 ( 37.75%) 0.6144* C 2 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.08%) 0.0000 -0.5351 -0.0121 -0.0036 0.0000 0.0000 -0.4064 0.0065 -0.7399 0.0121 0.0000 0.0000 -0.0192 0.0079 -0.0186 ( 62.25%) -0.7890* H 9 s(100.00%) -1.0000 -0.0014 28. (0.01790) BD*( 1) C 3- C 4 ( 50.39%) 0.7099* C 3 s( 32.01%)p 2.12( 67.92%)d 0.00( 0.07%) 0.0000 -0.5657 0.0062 0.0009 0.0000 0.0000 0.3796 -0.0287 0.7301 0.0344 0.0000 0.0000 -0.0195 0.0077 -0.0173 ( 49.61%) -0.7043* C 4 s( 49.53%)p 1.02( 50.40%)d 0.00( 0.07%) 0.0000 -0.7038 0.0006 0.0004 0.0000 0.0000 -0.5979 -0.0161 -0.3823 -0.0068 0.0000 0.0000 -0.0214 0.0102 -0.0123 29. (0.02050) BD*( 1) C 3- H 8 ( 37.15%) 0.6095* C 3 s( 31.07%)p 2.22( 68.86%)d 0.00( 0.07%) 0.0000 -0.5573 -0.0114 -0.0020 0.0000 0.0000 -0.8297 0.0138 0.0000 0.0050 0.0000 0.0000 0.0004 0.0236 0.0123 ( 62.85%) -0.7928* H 8 s(100.00%) -1.0000 -0.0032 30. (0.01161) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 50.08%)p 0.99( 49.83%)d 0.00( 0.09%) 0.0000 0.7076 -0.0091 0.0002 0.0000 0.0000 -0.6310 -0.0234 -0.3151 -0.0173 0.0000 0.0000 0.0060 -0.0256 -0.0146 ( 50.00%) -0.7071* C 5 s( 50.08%)p 0.99( 49.83%)d 0.00( 0.09%) 0.0000 0.7076 -0.0091 0.0002 0.0000 0.0000 0.6310 0.0234 -0.3151 -0.0173 0.0000 0.0000 -0.0060 -0.0256 -0.0146 31. (0.07668) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.48%)p99.99( 99.42%)d 0.21( 0.10%) 0.0000 0.0534 0.0439 0.0004 0.0000 0.0000 0.4901 0.0168 -0.8670 0.0451 0.0000 0.0000 0.0263 0.0157 -0.0067 ( 50.00%) -0.7071* C 5 s( 0.48%)p99.99( 99.42%)d 0.21( 0.10%) 0.0000 0.0534 0.0439 0.0004 0.0000 0.0000 -0.4901 -0.0168 -0.8670 0.0451 0.0000 0.0000 -0.0263 0.0157 -0.0067 32. (0.24739) BD*( 3) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0248 0.0158 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0248 0.0158 0.0000 0.0000 0.0000 33. (0.01790) BD*( 1) C 5- C 6 ( 49.61%) 0.7043* C 5 s( 49.53%)p 1.02( 50.40%)d 0.00( 0.07%) 0.0000 0.7038 -0.0006 -0.0004 0.0000 0.0000 -0.5979 -0.0161 0.3823 0.0068 0.0000 0.0000 -0.0214 -0.0102 0.0123 ( 50.39%) -0.7099* C 6 s( 32.01%)p 2.12( 67.92%)d 0.00( 0.07%) 0.0000 0.5657 -0.0062 -0.0009 0.0000 0.0000 0.3796 -0.0287 -0.7301 -0.0344 0.0000 0.0000 -0.0195 -0.0077 0.0173 34. (0.02050) BD*( 1) C 6- H 7 ( 37.15%) 0.6095* C 6 s( 31.07%)p 2.22( 68.86%)d 0.00( 0.07%) 0.0000 -0.5573 -0.0114 -0.0020 0.0000 0.0000 0.8297 -0.0138 0.0000 0.0050 0.0000 0.0000 -0.0004 0.0236 0.0123 ( 62.85%) -0.7928* H 7 s(100.00%) -1.0000 -0.0032 35. (0.00423) RY ( 1) C 1 s( 0.83%)p99.99( 91.86%)d 8.82( 7.31%) 0.0000 -0.0107 0.0901 -0.0076 0.0000 0.0000 -0.0153 -0.4483 0.0246 0.8466 0.0000 0.0000 0.2306 -0.0417 -0.1349 36. (0.00206) RY ( 2) C 1 s( 1.16%)p84.13( 97.43%)d 1.22( 1.41%) 0.0000 0.0016 0.1076 -0.0005 0.0000 0.0000 0.0326 -0.8625 0.0161 -0.4786 0.0000 0.0000 -0.0311 -0.0490 -0.1037 37. (0.00068) RY ( 3) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 0.0114 -0.0382 0.0000 0.0000 0.0000 0.0000 0.8379 0.5443 0.0000 0.0000 0.0000 38. (0.00053) RY ( 4) C 1 s( 81.23%)p 0.05( 4.26%)d 0.18( 14.50%) 0.0000 0.0089 0.8834 -0.1787 0.0000 0.0000 -0.0043 0.1937 -0.0148 -0.0695 0.0000 0.0000 0.0562 -0.0400 -0.3746 39. (0.00037) RY ( 5) C 1 s( 0.00%)p 1.00( 86.71%)d 0.15( 13.29%) 0.0000 0.0000 0.0000 0.0000 0.0074 0.9311 0.0000 0.0000 0.0000 0.0000 0.2274 -0.2850 0.0000 0.0000 0.0000 40. (0.00011) RY ( 6) C 1 s( 7.14%)p 0.13( 0.93%)d12.88( 91.94%) 0.0000 0.0024 0.2488 -0.0973 0.0000 0.0000 0.0252 -0.0462 0.0098 -0.0800 0.0000 0.0000 0.5653 0.3952 0.6661 41. (0.00003) RY ( 7) C 1 s( 98.05%)p 0.00( 0.22%)d 0.02( 1.73%) 42. (0.00000) RY ( 8) C 1 s( 6.64%)p 0.74( 4.91%)d13.32( 88.45%) 43. (0.00000) RY ( 9) C 1 s( 5.02%)p 0.11( 0.54%)d18.83( 94.45%) 44. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 13.17%)d 6.59( 86.83%) 45. (0.00423) RY ( 1) C 2 s( 0.83%)p99.99( 91.86%)d 8.82( 7.31%) 0.0000 -0.0107 0.0901 -0.0076 0.0000 0.0000 0.0153 0.4483 0.0246 0.8466 0.0000 0.0000 -0.2306 -0.0417 -0.1349 46. (0.00206) RY ( 2) C 2 s( 1.16%)p84.13( 97.43%)d 1.22( 1.41%) 0.0000 0.0016 0.1076 -0.0005 0.0000 0.0000 -0.0326 0.8625 0.0161 -0.4786 0.0000 0.0000 0.0311 -0.0490 -0.1037 47. (0.00068) RY ( 3) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 -0.0114 0.0382 0.0000 0.0000 0.0000 0.0000 0.8379 -0.5443 0.0000 0.0000 0.0000 48. (0.00053) RY ( 4) C 2 s( 81.23%)p 0.05( 4.26%)d 0.18( 14.50%) 0.0000 0.0089 0.8834 -0.1787 0.0000 0.0000 0.0043 -0.1937 -0.0148 -0.0695 0.0000 0.0000 -0.0562 -0.0400 -0.3746 49. (0.00037) RY ( 5) C 2 s( 0.00%)p 1.00( 86.71%)d 0.15( 13.29%) 0.0000 0.0000 0.0000 0.0000 0.0074 0.9311 0.0000 0.0000 0.0000 0.0000 -0.2274 -0.2850 0.0000 0.0000 0.0000 50. (0.00011) RY ( 6) C 2 s( 7.14%)p 0.13( 0.93%)d12.88( 91.94%) 0.0000 0.0024 0.2488 -0.0973 0.0000 0.0000 -0.0252 0.0462 0.0098 -0.0800 0.0000 0.0000 -0.5653 0.3952 0.6661 51. (0.00003) RY ( 7) C 2 s( 98.05%)p 0.00( 0.22%)d 0.02( 1.73%) 52. (0.00000) RY ( 8) C 2 s( 6.64%)p 0.74( 4.91%)d13.32( 88.45%) 53. (0.00000) RY ( 9) C 2 s( 5.02%)p 0.11( 0.54%)d18.83( 94.45%) 54. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 13.17%)d 6.59( 86.83%) 55. (0.00484) RY ( 1) C 3 s( 4.41%)p18.50( 81.51%)d 3.20( 14.08%) 0.0000 -0.0108 0.2075 -0.0297 0.0000 0.0000 0.0303 0.7146 -0.0189 0.5506 0.0000 0.0000 -0.0053 0.2171 0.3060 56. (0.00287) RY ( 2) C 3 s( 0.46%)p99.99( 97.85%)d 3.72( 1.70%) 0.0000 0.0138 0.0490 0.0443 0.0000 0.0000 -0.0185 -0.5676 -0.0421 0.8088 0.0000 0.0000 -0.0018 -0.0840 -0.0995 57. (0.00061) RY ( 3) C 3 s( 0.00%)p 1.00( 13.42%)d 6.45( 86.58%) 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.3662 0.0000 0.0000 0.0000 0.0000 0.1520 0.9180 0.0000 0.0000 0.0000 58. (0.00057) RY ( 4) C 3 s( 52.84%)p 0.22( 11.66%)d 0.67( 35.50%) 0.0000 0.0091 0.7237 -0.0672 0.0000 0.0000 -0.0098 -0.2901 -0.0041 -0.1798 0.0000 0.0000 -0.4346 0.2679 0.3072 59. (0.00047) RY ( 5) C 3 s( 0.00%)p 1.00( 77.71%)d 0.29( 22.29%) 0.0000 0.0000 0.0000 0.0000 0.0037 0.8815 0.0000 0.0000 0.0000 0.0000 -0.2592 0.3946 0.0000 0.0000 0.0000 60. (0.00006) RY ( 6) C 3 s( 56.32%)p 0.01( 0.82%)d 0.76( 42.87%) 61. (0.00004) RY ( 7) C 3 s( 45.69%)p 0.08( 3.48%)d 1.11( 50.83%) 62. (0.00000) RY ( 8) C 3 s( 35.99%)p 0.13( 4.71%)d 1.65( 59.30%) 63. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 8.92%)d10.21( 91.08%) 64. (0.00000) RY (10) C 3 s( 4.41%)p 0.02( 0.08%)d21.66( 95.51%) 65. (0.00338) RY ( 1) C 4 s( 2.40%)p40.48( 97.05%)d 0.23( 0.56%) 0.0000 0.0081 0.1491 0.0411 0.0000 0.0000 -0.0543 0.5449 0.0313 0.8183 0.0000 0.0000 0.0155 0.0436 0.0585 66. (0.00234) RY ( 2) C 4 s( 2.50%)p36.79( 92.08%)d 2.16( 5.42%) 0.0000 -0.0017 0.1579 0.0099 0.0000 0.0000 -0.0061 0.7943 -0.0077 -0.5384 0.0000 0.0000 0.0185 -0.0943 -0.2120 67. (0.00078) RY ( 3) C 4 s( 0.00%)p 1.00( 6.67%)d14.00( 93.33%) 0.0000 0.0000 0.0000 0.0000 0.0137 -0.2578 0.0000 0.0000 0.0000 0.0000 0.8618 0.4367 0.0000 0.0000 0.0000 68. (0.00041) RY ( 4) C 4 s( 0.00%)p 1.00( 82.92%)d 0.21( 17.08%) 0.0000 0.0000 0.0000 0.0000 -0.0021 0.9106 0.0000 0.0000 0.0000 0.0000 0.0657 0.4080 0.0000 0.0000 0.0000 69. (0.00015) RY ( 5) C 4 s( 79.09%)p 0.04( 3.55%)d 0.22( 17.36%) 0.0000 0.0014 0.8699 -0.1851 0.0000 0.0000 -0.0282 -0.1720 0.0353 -0.0622 0.0000 0.0000 0.3418 0.2233 0.0829 70. (0.00005) RY ( 6) C 4 s( 12.53%)p 0.37( 4.70%)d 6.60( 82.77%) 71. (0.00002) RY ( 7) C 4 s( 98.03%)p 0.01( 0.58%)d 0.01( 1.39%) 72. (0.00000) RY ( 8) C 4 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 73. (0.00000) RY ( 9) C 4 s( 3.10%)p 0.74( 2.28%)d30.52( 94.62%) 74. (0.00000) RY (10) C 4 s( 2.25%)p 0.05( 0.12%)d43.30( 97.63%) 75. (0.00338) RY ( 1) C 5 s( 2.40%)p40.48( 97.05%)d 0.23( 0.56%) 0.0000 0.0081 0.1491 0.0411 0.0000 0.0000 0.0543 -0.5449 0.0313 0.8183 0.0000 0.0000 -0.0155 0.0436 0.0585 76. (0.00234) RY ( 2) C 5 s( 2.50%)p36.79( 92.08%)d 2.16( 5.42%) 0.0000 -0.0017 0.1579 0.0099 0.0000 0.0000 0.0061 -0.7943 -0.0077 -0.5384 0.0000 0.0000 -0.0185 -0.0943 -0.2120 77. (0.00078) RY ( 3) C 5 s( 0.00%)p 1.00( 6.67%)d14.00( 93.33%) 0.0000 0.0000 0.0000 0.0000 -0.0137 0.2578 0.0000 0.0000 0.0000 0.0000 0.8618 -0.4367 0.0000 0.0000 0.0000 78. (0.00041) RY ( 4) C 5 s( 0.00%)p 1.00( 82.92%)d 0.21( 17.08%) 0.0000 0.0000 0.0000 0.0000 -0.0021 0.9106 0.0000 0.0000 0.0000 0.0000 -0.0657 0.4080 0.0000 0.0000 0.0000 79. (0.00015) RY ( 5) C 5 s( 79.09%)p 0.04( 3.55%)d 0.22( 17.36%) 0.0000 0.0014 0.8699 -0.1851 0.0000 0.0000 0.0282 0.1720 0.0353 -0.0622 0.0000 0.0000 -0.3418 0.2233 0.0829 80. (0.00005) RY ( 6) C 5 s( 12.53%)p 0.37( 4.70%)d 6.60( 82.77%) 81. (0.00002) RY ( 7) C 5 s( 98.03%)p 0.01( 0.58%)d 0.01( 1.39%) 82. (0.00000) RY ( 8) C 5 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 83. (0.00000) RY ( 9) C 5 s( 3.10%)p 0.74( 2.28%)d30.52( 94.62%) 84. (0.00000) RY (10) C 5 s( 2.25%)p 0.05( 0.12%)d43.30( 97.63%) 85. (0.00484) RY ( 1) C 6 s( 4.41%)p18.50( 81.51%)d 3.20( 14.08%) 0.0000 -0.0108 0.2075 -0.0297 0.0000 0.0000 -0.0303 -0.7146 -0.0189 0.5506 0.0000 0.0000 0.0053 0.2171 0.3060 86. (0.00287) RY ( 2) C 6 s( 0.46%)p99.99( 97.85%)d 3.72( 1.70%) 0.0000 0.0138 0.0490 0.0443 0.0000 0.0000 0.0185 0.5676 -0.0421 0.8088 0.0000 0.0000 0.0018 -0.0840 -0.0995 87. (0.00061) RY ( 3) C 6 s( 0.00%)p 1.00( 13.42%)d 6.45( 86.58%) 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.3662 0.0000 0.0000 0.0000 0.0000 -0.1520 0.9180 0.0000 0.0000 0.0000 88. (0.00057) RY ( 4) C 6 s( 52.84%)p 0.22( 11.66%)d 0.67( 35.50%) 0.0000 0.0091 0.7237 -0.0672 0.0000 0.0000 0.0098 0.2901 -0.0041 -0.1798 0.0000 0.0000 0.4346 0.2679 0.3072 89. (0.00047) RY ( 5) C 6 s( 0.00%)p 1.00( 77.71%)d 0.29( 22.29%) 0.0000 0.0000 0.0000 0.0000 0.0037 0.8815 0.0000 0.0000 0.0000 0.0000 0.2592 0.3946 0.0000 0.0000 0.0000 90. (0.00006) RY ( 6) C 6 s( 56.32%)p 0.01( 0.82%)d 0.76( 42.87%) 91. (0.00004) RY ( 7) C 6 s( 45.69%)p 0.08( 3.48%)d 1.11( 50.83%) 92. (0.00000) RY ( 8) C 6 s( 35.99%)p 0.13( 4.71%)d 1.65( 59.30%) 93. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 8.92%)d10.21( 91.08%) 94. (0.00000) RY (10) C 6 s( 4.41%)p 0.02( 0.08%)d21.66( 95.51%) 95. (0.00099) RY ( 1) H 7 s(100.00%) -0.0032 1.0000 96. (0.00099) RY ( 1) H 8 s(100.00%) -0.0032 1.0000 97. (0.00076) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 98. (0.00076) RY ( 1) H 10 s(100.00%) -0.0014 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 6 147.6 270.0 146.4 270.0 1.1 -- -- -- 9. BD ( 2) C 1- C 6 147.6 270.0 90.7 180.2 89.3 89.6 179.3 89.3 11. BD ( 1) C 2- C 3 147.6 90.0 146.4 90.0 1.1 -- -- -- 12. BD ( 2) C 2- C 3 147.6 90.0 90.7 179.8 89.3 89.6 180.7 89.3 14. BD ( 1) C 3- C 4 142.9 270.0 152.6 270.0 9.7 53.5 90.0 16.3 16. BD ( 1) C 4- C 5 90.0 270.0 114.3 270.0 24.3 114.3 90.0 24.3 17. BD ( 2) C 4- C 5 90.0 270.0 32.5 270.0 57.5 32.5 90.0 57.5 18. BD ( 3) C 4- C 5 90.0 270.0 89.6 180.8 89.2 89.6 179.2 89.2 19. BD ( 1) C 5- C 6 37.1 270.0 53.5 270.0 16.3 152.6 90.0 9.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 22. BD*( 1) C 1- C 6 1.38 1.14 0.035 7. BD ( 1) C 1- C 2 24. BD*( 1) C 1- H 10 0.98 1.06 0.029 7. BD ( 1) C 1- C 2 25. BD*( 1) C 2- C 3 1.38 1.14 0.035 7. BD ( 1) C 1- C 2 27. BD*( 1) C 2- H 9 0.98 1.06 0.029 7. BD ( 1) C 1- C 2 29. BD*( 1) C 3- H 8 1.58 1.06 0.037 7. BD ( 1) C 1- C 2 34. BD*( 1) C 6- H 7 1.58 1.06 0.037 7. BD ( 1) C 1- C 2 55. RY ( 1) C 3 1.27 1.77 0.042 7. BD ( 1) C 1- C 2 85. RY ( 1) C 6 1.27 1.77 0.042 8. BD ( 1) C 1- C 6 21. BD*( 1) C 1- C 2 1.28 1.15 0.034 8. BD ( 1) C 1- C 6 24. BD*( 1) C 1- H 10 0.84 1.06 0.027 8. BD ( 1) C 1- C 6 27. BD*( 1) C 2- H 9 1.48 1.06 0.035 8. BD ( 1) C 1- C 6 30. BD*( 1) C 4- C 5 0.80 1.35 0.029 8. BD ( 1) C 1- C 6 31. BD*( 2) C 4- C 5 5.40 0.71 0.055 8. BD ( 1) C 1- C 6 33. BD*( 1) C 5- C 6 2.51 1.15 0.048 8. BD ( 1) C 1- C 6 34. BD*( 1) C 6- H 7 1.05 1.06 0.030 8. BD ( 1) C 1- C 6 45. RY ( 1) C 2 1.04 1.83 0.039 8. BD ( 1) C 1- C 6 46. RY ( 2) C 2 0.84 1.32 0.030 8. BD ( 1) C 1- C 6 76. RY ( 2) C 5 1.43 1.38 0.040 9. BD ( 2) C 1- C 6 26. BD*( 2) C 2- C 3 20.65 0.27 0.067 9. BD ( 2) C 1- C 6 32. BD*( 3) C 4- C 5 18.43 0.36 0.073 9. BD ( 2) C 1- C 6 49. RY ( 5) C 2 1.51 0.99 0.035 9. BD ( 2) C 1- C 6 78. RY ( 4) C 5 1.88 1.07 0.040 10. BD ( 1) C 1- H 10 25. BD*( 1) C 2- C 3 3.50 1.04 0.054 10. BD ( 1) C 1- H 10 33. BD*( 1) C 5- C 6 2.87 1.05 0.049 10. BD ( 1) C 1- H 10 45. RY ( 1) C 2 0.96 1.73 0.036 10. BD ( 1) C 1- H 10 85. RY ( 1) C 6 0.83 1.67 0.033 11. BD ( 1) C 2- C 3 21. BD*( 1) C 1- C 2 1.28 1.15 0.034 11. BD ( 1) C 2- C 3 24. BD*( 1) C 1- H 10 1.48 1.06 0.035 11. BD ( 1) C 2- C 3 27. BD*( 1) C 2- H 9 0.84 1.06 0.027 11. BD ( 1) C 2- C 3 28. BD*( 1) C 3- C 4 2.51 1.15 0.048 11. BD ( 1) C 2- C 3 29. BD*( 1) C 3- H 8 1.05 1.06 0.030 11. BD ( 1) C 2- C 3 30. BD*( 1) C 4- C 5 0.80 1.35 0.029 11. BD ( 1) C 2- C 3 31. BD*( 2) C 4- C 5 5.40 0.71 0.055 11. BD ( 1) C 2- C 3 35. RY ( 1) C 1 1.04 1.83 0.039 11. BD ( 1) C 2- C 3 36. RY ( 2) C 1 0.84 1.32 0.030 11. BD ( 1) C 2- C 3 66. RY ( 2) C 4 1.43 1.38 0.040 12. BD ( 2) C 2- C 3 23. BD*( 2) C 1- C 6 20.65 0.27 0.067 12. BD ( 2) C 2- C 3 32. BD*( 3) C 4- C 5 18.43 0.36 0.073 12. BD ( 2) C 2- C 3 39. RY ( 5) C 1 1.51 0.99 0.035 12. BD ( 2) C 2- C 3 68. RY ( 4) C 4 1.88 1.07 0.040 13. BD ( 1) C 2- H 9 22. BD*( 1) C 1- C 6 3.50 1.04 0.054 13. BD ( 1) C 2- H 9 28. BD*( 1) C 3- C 4 2.87 1.05 0.049 13. BD ( 1) C 2- H 9 35. RY ( 1) C 1 0.96 1.73 0.036 13. BD ( 1) C 2- H 9 55. RY ( 1) C 3 0.83 1.67 0.033 14. BD ( 1) C 3- C 4 27. BD*( 1) C 2- H 9 1.93 1.08 0.041 14. BD ( 1) C 3- C 4 29. BD*( 1) C 3- H 8 1.41 1.08 0.035 14. BD ( 1) C 3- C 4 30. BD*( 1) C 4- C 5 2.64 1.36 0.054 14. BD ( 1) C 3- C 4 31. BD*( 2) C 4- C 5 2.02 0.73 0.034 14. BD ( 1) C 3- C 4 33. BD*( 1) C 5- C 6 0.77 1.16 0.027 14. BD ( 1) C 3- C 4 45. RY ( 1) C 2 0.85 1.85 0.035 14. BD ( 1) C 3- C 4 46. RY ( 2) C 2 0.77 1.34 0.029 14. BD ( 1) C 3- C 4 75. RY ( 1) C 5 1.98 1.34 0.046 15. BD ( 1) C 3- H 8 21. BD*( 1) C 1- C 2 2.81 1.07 0.049 15. BD ( 1) C 3- H 8 25. BD*( 1) C 2- C 3 0.50 1.05 0.021 15. BD ( 1) C 3- H 8 30. BD*( 1) C 4- C 5 1.73 1.26 0.042 15. BD ( 1) C 3- H 8 45. RY ( 1) C 2 0.95 1.75 0.036 15. BD ( 1) C 3- H 8 66. RY ( 2) C 4 0.82 1.30 0.029 16. BD ( 1) C 4- C 5 28. BD*( 1) C 3- C 4 1.20 1.21 0.034 16. BD ( 1) C 4- C 5 29. BD*( 1) C 3- H 8 0.62 1.13 0.024 16. BD ( 1) C 4- C 5 33. BD*( 1) C 5- C 6 1.20 1.21 0.034 16. BD ( 1) C 4- C 5 34. BD*( 1) C 6- H 7 0.62 1.13 0.024 16. BD ( 1) C 4- C 5 56. RY ( 2) C 3 1.55 1.43 0.042 16. BD ( 1) C 4- C 5 86. RY ( 2) C 6 1.55 1.43 0.042 17. BD ( 2) C 4- C 5 22. BD*( 1) C 1- C 6 3.52 0.83 0.048 17. BD ( 2) C 4- C 5 24. BD*( 1) C 1- H 10 0.79 0.76 0.022 17. BD ( 2) C 4- C 5 25. BD*( 1) C 2- C 3 3.52 0.83 0.048 17. BD ( 2) C 4- C 5 27. BD*( 1) C 2- H 9 0.79 0.76 0.022 17. BD ( 2) C 4- C 5 28. BD*( 1) C 3- C 4 4.56 0.84 0.055 17. BD ( 2) C 4- C 5 29. BD*( 1) C 3- H 8 6.66 0.76 0.064 17. BD ( 2) C 4- C 5 33. BD*( 1) C 5- C 6 4.56 0.84 0.055 17. BD ( 2) C 4- C 5 34. BD*( 1) C 6- H 7 6.66 0.76 0.064 17. BD ( 2) C 4- C 5 55. RY ( 1) C 3 1.68 1.47 0.044 17. BD ( 2) C 4- C 5 58. RY ( 4) C 3 0.59 1.68 0.028 17. BD ( 2) C 4- C 5 85. RY ( 1) C 6 1.68 1.47 0.044 17. BD ( 2) C 4- C 5 88. RY ( 4) C 6 0.59 1.68 0.028 18. BD ( 3) C 4- C 5 23. BD*( 2) C 1- C 6 18.57 0.28 0.065 18. BD ( 3) C 4- C 5 26. BD*( 2) C 2- C 3 18.57 0.28 0.065 18. BD ( 3) C 4- C 5 57. RY ( 3) C 3 0.97 2.00 0.039 18. BD ( 3) C 4- C 5 59. RY ( 5) C 3 0.51 1.13 0.021 18. BD ( 3) C 4- C 5 87. RY ( 3) C 6 0.97 2.00 0.039 18. BD ( 3) C 4- C 5 89. RY ( 5) C 6 0.51 1.13 0.021 19. BD ( 1) C 5- C 6 24. BD*( 1) C 1- H 10 1.93 1.08 0.041 19. BD ( 1) C 5- C 6 28. BD*( 1) C 3- C 4 0.77 1.16 0.027 19. BD ( 1) C 5- C 6 30. BD*( 1) C 4- C 5 2.64 1.36 0.054 19. BD ( 1) C 5- C 6 31. BD*( 2) C 4- C 5 2.02 0.73 0.034 19. BD ( 1) C 5- C 6 34. BD*( 1) C 6- H 7 1.41 1.08 0.035 19. BD ( 1) C 5- C 6 35. RY ( 1) C 1 0.85 1.85 0.035 19. BD ( 1) C 5- C 6 36. RY ( 2) C 1 0.77 1.34 0.029 19. BD ( 1) C 5- C 6 65. RY ( 1) C 4 1.98 1.34 0.046 20. BD ( 1) C 6- H 7 21. BD*( 1) C 1- C 2 2.81 1.07 0.049 20. BD ( 1) C 6- H 7 22. BD*( 1) C 1- C 6 0.50 1.05 0.021 20. BD ( 1) C 6- H 7 30. BD*( 1) C 4- C 5 1.73 1.26 0.042 20. BD ( 1) C 6- H 7 35. RY ( 1) C 1 0.95 1.75 0.036 20. BD ( 1) C 6- H 7 76. RY ( 2) C 5 0.82 1.30 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20373 2. CR ( 1) C 2 2.00000 -10.20373 3. CR ( 1) C 3 2.00000 -10.22069 4. CR ( 1) C 4 2.00000 -10.19653 5. CR ( 1) C 5 2.00000 -10.19653 6. CR ( 1) C 6 2.00000 -10.22069 7. BD ( 1) C 1- C 2 1.98474 -0.59044 29(v),34(v),22(g),25(g) 55(v),85(v),24(g),27(g) 8. BD ( 1) C 1- C 6 1.96174 -0.58706 31(v),33(g),27(v),76(v) 21(g),34(g),45(v),24(g) 46(v),30(v) 9. BD ( 2) C 1- C 6 1.70181 -0.25176 26(v),32(v),78(v),49(v) 10. BD ( 1) C 1- H 10 1.97440 -0.49020 25(v),33(v),45(v),85(v) 11. BD ( 1) C 2- C 3 1.96174 -0.58706 31(v),28(g),24(v),66(v) 21(g),29(g),35(v),27(g) 36(v),30(v) 12. BD ( 2) C 2- C 3 1.70181 -0.25176 23(v),32(v),68(v),39(v) 13. BD ( 1) C 2- H 9 1.97440 -0.49020 22(v),28(v),35(v),55(v) 14. BD ( 1) C 3- C 4 1.98162 -0.60241 30(g),31(g),75(v),27(v) 29(g),45(v),46(v),33(v) 15. BD ( 1) C 3- H 8 1.98888 -0.50457 21(v),30(v),45(v),66(v) 25(g) 16. BD ( 1) C 4- C 5 1.99054 -0.65233 56(v),86(v),28(g),33(g) 29(v),34(v) 17. BD ( 2) C 4- C 5 1.92889 -0.28532 29(v),34(v),28(g),33(g) 22(v),25(v),55(v),85(v) 24(r),27(r),58(v),88(v) 18. BD ( 3) C 4- C 5 1.67674 -0.26167 23(v),26(v),57(v),87(v) 59(v),89(v) 19. BD ( 1) C 5- C 6 1.98162 -0.60241 30(g),31(g),65(v),24(v) 34(g),35(v),36(v),28(v) 20. BD ( 1) C 6- H 7 1.98888 -0.50457 21(v),30(v),35(v),76(v) 22(g) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.01234 0.56152 22. BD*( 1) C 1- C 6 0.01839 0.54531 23. BD*( 2) C 1- C 6 0.33281 0.02077 24. BD*( 1) C 1- H 10 0.01118 0.47282 25. BD*( 1) C 2- C 3 0.01839 0.54531 26. BD*( 2) C 2- C 3 0.33281 0.02077 27. BD*( 1) C 2- H 9 0.01118 0.47282 28. BD*( 1) C 3- C 4 0.01790 0.55810 29. BD*( 1) C 3- H 8 0.02050 0.47436 30. BD*( 1) C 4- C 5 0.01161 0.76014 31. BD*( 2) C 4- C 5 0.07668 0.12649 32. BD*( 3) C 4- C 5 0.24739 0.10745 33. BD*( 1) C 5- C 6 0.01790 0.55810 34. BD*( 1) C 6- H 7 0.02050 0.47436 35. RY ( 1) C 1 0.00423 1.24270 36. RY ( 2) C 1 0.00206 0.73293 37. RY ( 3) C 1 0.00068 1.92769 38. RY ( 4) C 1 0.00053 1.10508 39. RY ( 5) C 1 0.00037 0.73970 40. RY ( 6) C 1 0.00011 2.23655 41. RY ( 7) C 1 0.00003 4.18330 42. RY ( 8) C 1 0.00000 2.19286 43. RY ( 9) C 1 0.00000 2.20447 44. RY (10) C 1 0.00000 1.65906 45. RY ( 1) C 2 0.00423 1.24270 46. RY ( 2) C 2 0.00206 0.73293 47. RY ( 3) C 2 0.00068 1.92769 48. RY ( 4) C 2 0.00053 1.10508 49. RY ( 5) C 2 0.00037 0.73970 50. RY ( 6) C 2 0.00011 2.23655 51. RY ( 7) C 2 0.00003 4.18330 52. RY ( 8) C 2 0.00000 2.19286 53. RY ( 9) C 2 0.00000 2.20447 54. RY (10) C 2 0.00000 1.65906 55. RY ( 1) C 3 0.00484 1.18105 56. RY ( 2) C 3 0.00287 0.77704 57. RY ( 3) C 3 0.00061 1.73904 58. RY ( 4) C 3 0.00057 1.39853 59. RY ( 5) C 3 0.00047 0.86373 60. RY ( 6) C 3 0.00006 3.14741 61. RY ( 7) C 3 0.00004 2.07065 62. RY ( 8) C 3 0.00000 2.92573 63. RY ( 9) C 3 0.00000 1.74318 64. RY (10) C 3 0.00000 2.32469 65. RY ( 1) C 4 0.00338 0.73353 66. RY ( 2) C 4 0.00234 0.79769 67. RY ( 3) C 4 0.00078 1.93529 68. RY ( 4) C 4 0.00041 0.81453 69. RY ( 5) C 4 0.00015 1.24405 70. RY ( 6) C 4 0.00005 2.20003 71. RY ( 7) C 4 0.00002 4.15121 72. RY ( 8) C 4 0.00000 1.74651 73. RY ( 9) C 4 0.00000 2.32208 74. RY (10) C 4 0.00000 2.21958 75. RY ( 1) C 5 0.00338 0.73353 76. RY ( 2) C 5 0.00234 0.79769 77. RY ( 3) C 5 0.00078 1.93529 78. RY ( 4) C 5 0.00041 0.81453 79. RY ( 5) C 5 0.00015 1.24405 80. RY ( 6) C 5 0.00005 2.20003 81. RY ( 7) C 5 0.00002 4.15121 82. RY ( 8) C 5 0.00000 1.74651 83. RY ( 9) C 5 0.00000 2.32208 84. RY (10) C 5 0.00000 2.21958 85. RY ( 1) C 6 0.00484 1.18105 86. RY ( 2) C 6 0.00287 0.77704 87. RY ( 3) C 6 0.00061 1.73904 88. RY ( 4) C 6 0.00057 1.39853 89. RY ( 5) C 6 0.00047 0.86373 90. RY ( 6) C 6 0.00006 3.14741 91. RY ( 7) C 6 0.00004 2.07065 92. RY ( 8) C 6 0.00000 2.92573 93. RY ( 9) C 6 0.00000 1.74318 94. RY (10) C 6 0.00000 2.32469 95. RY ( 1) H 7 0.00099 0.55847 96. RY ( 1) H 8 0.00099 0.55847 97. RY ( 1) H 9 0.00076 0.57377 98. RY ( 1) H 10 0.00076 0.57377 ------------------------------- Total Lewis 38.79777 ( 96.9944%) Valence non-Lewis 1.14954 ( 2.8739%) Rydberg non-Lewis 0.05269 ( 0.1317%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 D 1 6 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 T 4 5 S 5 6 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1638320 words of 99958950 available 32 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 36 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.20223, f(w)=0.97804 converged after 57 iterations Reference 2: rho*=1.37899, f(w)=0.98142 converged after 61 iterations Multi-ref( 2): D(W)=0.05007, F(W)=0.34789 converged after 208 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.52946 1.20223 0.07722 0.97804 0.98496 0.98496 2 0.47054 1.37899 0.09134 0.98142 0.98728 0.98728 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 2 0 0 0 1 2. C 1 0 2 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 1 0 0 4. C 0 0 1 0 3 0 0 0 0 0 5. C 0 0 0 3 0 1 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 40.39 2* 32.82 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 3.36 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 4 3.36 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 5 (2) 2.51 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 6 (2) 2.51 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 7 (2) 1.97 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 8 (2) 1.97 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 9 0.65 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, C 4 10 0.65 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 11 0.52 C 3- C 4, ( C 3- H 8), ( C 4- C 5), H 8 12 0.52 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 13 0.47 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, H 8 14 0.47 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), H 7 15 0.30 ( C 3- C 4), ( C 4- C 5), C 4, C 5 16 0.30 ( C 4- C 5), ( C 5- C 6), C 4, C 5 17 0.30 C 1- C 6, ( C 1- H 10), ( C 5- C 6), C 5 18 0.30 C 2- C 3, ( C 2- H 9), ( C 3- C 4), C 4 19 0.30 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3 20 0.30 C 1- C 2, ( C 1- C 6), ( C 2- H 9), C 6 21 0.29 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 4, C 5 22 0.29 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 4, C 5 23 0.27 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 10), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 24 0.27 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 9), C 3- C 4, ( C 4- C 5), C 5- C 6, C 6 25 0.26 ( C 3- C 4), ( C 4- C 5), C 3, C 4 26 0.26 ( C 4- C 5), ( C 5- C 6), C 5, C 6 27 0.26 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 28 0.26 C 1- C 2, ( C 1- C 6), ( C 2- H 9), ( C 4- C 5), C 5- C 6, C 4 29 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 3, C 4 30 0.24 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5, C 6 31 0.20 C 1- C 2, ( C 1- C 6), ( C 2- H 9), H 9 32 0.20 C 1- C 2, ( C 1- H 10), ( C 2- C 3), H 10 33 0.19 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), ( C 2- H 9), C 3- C 4, ( C 4- C 5), C 5- C 6, H 9 34 0.19 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 10), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, H 10 35 0.17 C 1- C 2, ( C 1- C 6), ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, C 1 36 0.17 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 2 37 0.15 ( C 1- C 2), C 2- C 3, ( C 3- H 8), C 1 38 0.15 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 39 0.14 C 2- C 3, ( C 2- H 9), ( C 3- C 4), H 9 40 0.14 C 1- C 6, ( C 1- H 10), ( C 5- C 6), H 10 41 0.14 C 3- C 4, ( C 3- H 8), ( C 4- C 5), C 5 42 0.14 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 43 0.13 ( C 1- C 6), C 3- C 4, ( C 3- H 8), ( C 4- C 5), C 5- C 6, C 1 44 0.13 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 45 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 46 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 47 0.11 C 1- C 2, ( C 1- C 6), ( C 2- H 9), ( C 4- C 5), C 5- C 6, H 9 48 0.11 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3- C 4, ( C 4- C 5), H 10 49-72 0.74 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0316 1.4633 0.0000 0.0000 0.0000 1.4915 0.0000 0.0000 0.0000 c --- 1.4157 0.0000 0.0000 0.0000 1.4580 0.0000 0.0000 0.0000 i --- 0.0476 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 2. C t 1.4633 0.0316 1.4915 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 c 1.4157 --- 1.4580 0.0000 0.0000 0.0000 0.0000 0.0000 0.7418 i 0.0476 --- 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.2407 3. C t 0.0000 1.4915 0.0458 1.4360 0.0000 0.0000 0.0000 0.9827 0.0000 c 0.0000 1.4580 --- 1.3651 0.0000 0.0000 0.0000 0.7301 0.0000 i 0.0000 0.0335 --- 0.0710 0.0000 0.0000 0.0000 0.2527 0.0000 4. C t 0.0000 0.0000 1.4360 0.0511 2.4578 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3651 --- 2.4346 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0710 --- 0.0232 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 2.4578 0.0511 1.4360 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 2.4346 --- 1.3651 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0232 --- 0.0710 0.0000 0.0000 0.0000 6. C t 1.4915 0.0000 0.0000 0.0000 1.4360 0.0458 0.9827 0.0000 0.0000 c 1.4580 0.0000 0.0000 0.0000 1.3651 --- 0.7301 0.0000 0.0000 i 0.0335 0.0000 0.0000 0.0000 0.0710 --- 0.2527 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 0.0118 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7301 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2527 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9827 0.0000 0.0000 0.0000 0.0000 0.0118 0.0000 c 0.0000 0.0000 0.7301 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2527 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 c 0.0000 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 ---- ------ 1. C t 0.9824 c 0.7418 i 0.2407 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0063 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9373 3.6155 0.3218 2. C 3.9373 3.6155 0.3218 3. C 3.9103 3.5532 0.3571 4. C 3.8939 3.7997 0.0942 5. C 3.8939 3.7997 0.0942 6. C 3.9103 3.5532 0.3571 7. H 0.9827 0.7301 0.2527 8. H 0.9827 0.7301 0.2527 9. H 0.9824 0.7418 0.2407 10. H 0.9824 0.7418 0.2407 $NRTSTR STR ! Wgt = 40.39% BOND S 1 2 D 1 6 S 1 10 D 2 3 S 2 9 S 3 4 S 3 8 T 4 5 S 5 6 S 6 7 END END STR ! Wgt = 32.82% BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 9 D 3 4 S 3 8 D 4 5 D 5 6 S 6 7 END END $END Maximum scratch memory used by NBO was 1932725 words (14.75 MB) Maximum scratch memory used by G09NBO was 57164 words (0.44 MB) Read Unf file /scratch/webmo-13362/339121/Gau-23748.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H4 ortho benzyne NAtoms= 10 NBasis= 98 NBsUse= 98 ICharg= 0 Multip= 1 NE= 40 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 10 LenBuf= 4000 N= 10 0 0 0 0 Recovered energy= -230.909947756 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H4\BESSELMAN\21-Feb-2019\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C6 H4 ortho benzyne\\0,1\C\C,1,1.406788\C,2,1.412886364,1,122.4421615\C,3 ,1.384559323,2,110.4291537,1,0.,0\C,4,1.251208,3,127.1286848,2,0.,0\C, 1,1.412886364,2,122.4421615,3,0.,0\H,6,1.085331283,1,122.4835497,2,180 .,0\H,3,1.085331283,4,127.0872966,5,180.,0\H,2,1.088010926,1,118.95454 14,6,180.,0\H,1,1.088010926,2,118.9545414,3,180.,0\\Version=EM64L-G09R evD.01\State=1-A1\HF=-230.9099478\RMSD=8.218e-09\Dipole=-0.5738519,0., 0.\Quadrupole=-0.3521238,-2.6879821,3.0401059,0.,0.,0.\PG=C02V [SGV(C6 H4)]\\@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 31.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 19:08:52 2019.