Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112124/Gau-3838.inp" -scrdir="/scratch/webmo-13362/112124/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3839. 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 24-Apr-2017 ****************************************** %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; ------------ C7H9(+1) C2v ------------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 4 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.35798 B2 1.42205 B3 1.39109 B4 1.39109 B5 1.42205 B6 1.35798 B7 1.08597 B8 1.08747 B9 1.08744 B10 1.09041 B11 1.0879 B12 1.09041 B13 1.08744 B14 1.08747 B15 1.08597 A1 121.07097 A2 124.3896 A3 121.05716 A4 124.3896 A5 121.07097 A6 121.52018 A7 121.64846 A8 118.66074 A9 118.24976 A10 119.47142 A11 117.36064 A12 120.2683 A13 121.64846 A14 121.52018 D1 180. D2 180. D3 180. D4 180. D5 180. D6 0. D7 0. D8 0. D9 0. D10 0. D11 180. D12 0. D13 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 1.357978 3 6 0 1.218025 0.000000 2.091896 4 6 0 1.298553 0.000000 3.480650 5 6 0 2.529777 0.000000 4.128114 6 6 0 2.694483 0.000000 5.540591 7 6 0 3.930977 0.000000 6.102007 8 1 0 4.065210 0.000000 7.179654 9 1 0 4.833252 0.000000 5.494979 10 1 0 1.807112 0.000000 6.169159 11 1 0 3.433645 0.000000 3.518179 12 1 0 0.383996 0.000000 4.069818 13 1 0 2.147073 0.000000 1.521048 14 1 0 -0.939193 0.000000 1.906102 15 1 0 0.925743 0.000000 -0.570600 16 1 0 -0.925746 0.000000 -0.567746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357978 0.000000 3 C 2.420664 1.422048 0.000000 4 C 3.714992 2.488368 1.391087 0.000000 5 C 4.841601 3.751456 2.422164 1.391087 0.000000 6 C 6.161038 4.975388 3.751456 2.488368 1.422048 7 C 7.258586 6.161038 4.841601 3.714992 2.420664 8 H 8.250659 7.100552 5.830244 4.619201 3.416058 9 H 7.318137 6.362005 4.964962 4.068368 2.678492 10 H 6.428389 5.139369 4.119599 2.736186 2.165204 11 H 4.916045 4.056647 2.635006 2.135422 1.090412 12 H 4.087893 2.738891 2.146573 1.087903 2.146573 13 H 2.631256 2.153256 1.090412 2.135422 2.635006 14 H 2.124926 1.087439 2.165204 2.736186 4.119599 15 H 1.087467 2.139256 2.678492 4.068368 4.964962 16 H 1.085975 2.136685 3.416058 4.619201 5.830244 6 7 8 9 10 6 C 0.000000 7 C 1.357978 0.000000 8 H 2.136685 1.085975 0.000000 9 H 2.139256 1.087467 1.851491 0.000000 10 H 1.087439 2.124926 2.473885 3.100329 0.000000 11 H 2.153256 2.631256 3.715545 2.422115 3.110194 12 H 2.738891 4.087893 4.818965 4.671934 2.536236 13 H 4.056647 4.916045 5.974870 4.796633 4.660527 14 H 5.139369 6.428389 7.270104 6.797144 5.071080 15 H 6.362005 7.318137 8.361980 7.215254 6.797144 16 H 7.100552 8.250659 9.215848 8.361980 7.270104 11 12 13 14 15 11 H 0.000000 12 H 3.099140 0.000000 13 H 2.375668 3.099140 0.000000 14 H 4.660527 2.536236 3.110194 0.000000 15 H 4.796633 4.671934 2.422115 3.100329 0.000000 16 H 5.974870 4.818965 3.715545 2.473885 1.851491 16 16 H 0.000000 Stoichiometry C7H9(1+) Framework group C2V[C2(CH),SGV(C6H8)] Deg. of freedom 15 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 3.629293 -0.337688 2 6 0 0.000000 2.487694 0.397742 3 6 0 0.000000 1.211082 -0.228741 4 6 0 0.000000 0.000000 0.455659 5 6 0 0.000000 -1.211082 -0.228741 6 6 0 0.000000 -2.487694 0.397742 7 6 0 0.000000 -3.629293 -0.337688 8 1 0 0.000000 -4.607924 0.133080 9 1 0 0.000000 -3.607627 -1.424939 10 1 0 0.000000 -2.535540 1.484128 11 1 0 0.000000 -1.187834 -1.318905 12 1 0 0.000000 0.000000 1.543562 13 1 0 0.000000 1.187834 -1.318905 14 1 0 0.000000 2.535540 1.484128 15 1 0 0.000000 3.607627 -1.424939 16 1 0 0.000000 4.607924 0.133080 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4184714 0.8643612 0.8292568 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 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 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 15 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 **** 16 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 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9052373340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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= 123 RedAO= T EigKep= 2.46D-03 NBF= 51 13 15 44 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 51 13 15 44 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 (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37106347. 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) = -271.847494575 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.41891 -10.41890 -10.39172 -10.39172 -10.38632 Alpha occ. eigenvalues -- -10.37870 -10.37870 -1.02449 -0.98674 -0.93703 Alpha occ. eigenvalues -- -0.86371 -0.78215 -0.75327 -0.73363 -0.67264 Alpha occ. eigenvalues -- -0.66261 -0.61658 -0.60984 -0.57097 -0.56949 Alpha occ. eigenvalues -- -0.54451 -0.54077 -0.53878 -0.49116 -0.42461 Alpha virt. eigenvalues -- -0.30418 -0.19578 -0.12155 -0.08922 -0.07274 Alpha virt. eigenvalues -- -0.03570 -0.02923 -0.02781 -0.01982 0.00818 Alpha virt. eigenvalues -- 0.01572 0.03690 0.04803 0.12345 0.16603 Alpha virt. eigenvalues -- 0.17546 0.17859 0.21072 0.21675 0.30643 Alpha virt. eigenvalues -- 0.31325 0.33593 0.36481 0.40140 0.40146 Alpha virt. eigenvalues -- 0.41860 0.42276 0.42296 0.42530 0.45812 Alpha virt. eigenvalues -- 0.45888 0.49461 0.49736 0.52705 0.53560 Alpha virt. eigenvalues -- 0.63780 0.67322 0.68595 0.68934 0.70030 Alpha virt. eigenvalues -- 0.71409 0.71444 0.75301 0.75356 0.77365 Alpha virt. eigenvalues -- 0.81202 0.84415 0.87144 0.89536 0.95180 Alpha virt. eigenvalues -- 0.95669 1.03953 1.10458 1.11987 1.13531 Alpha virt. eigenvalues -- 1.14131 1.16469 1.19217 1.26119 1.29700 Alpha virt. eigenvalues -- 1.33830 1.42797 1.51303 1.53952 1.63047 Alpha virt. eigenvalues -- 1.65714 1.68724 1.72694 1.76973 1.78288 Alpha virt. eigenvalues -- 1.78824 1.84162 1.91916 1.93377 1.93829 Alpha virt. eigenvalues -- 2.04731 2.09118 2.11386 2.12867 2.15375 Alpha virt. eigenvalues -- 2.23588 2.25224 2.26785 2.28515 2.46071 Alpha virt. eigenvalues -- 2.52193 2.64619 2.67438 2.72679 2.86397 Alpha virt. eigenvalues -- 2.87413 3.88980 3.89905 3.92443 3.95968 Alpha virt. eigenvalues -- 4.06870 4.19807 4.32039 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.41891 -10.41890 -10.39172 -10.39172 -10.38632 1 1 C 1S 0.00004 0.00006 0.70169 0.70169 0.00006 2 2S -0.00010 -0.00006 0.03473 0.03471 -0.00005 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00001 -0.00015 -0.00015 0.00002 5 2PZ 0.00000 0.00000 0.00005 0.00005 0.00001 6 3S 0.00062 -0.00012 -0.00903 -0.00884 0.00020 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00014 0.00009 0.00068 0.00060 -0.00042 9 3PZ 0.00037 0.00004 -0.00038 -0.00031 -0.00016 10 4XX -0.00003 -0.00002 -0.00689 -0.00690 -0.00002 11 4YY 0.00006 0.00005 -0.00653 -0.00653 0.00002 12 4ZZ 0.00003 0.00003 -0.00662 -0.00662 -0.00002 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 -0.00002 -0.00001 -0.00009 -0.00009 0.00000 16 2 C 1S 0.00383 0.00384 0.01958 0.01957 -0.00042 17 2S -0.00009 -0.00005 0.00068 0.00066 -0.00005 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00023 0.00018 -0.00027 -0.00025 0.00000 20 2PZ 0.00012 0.00014 0.00017 0.00017 -0.00003 21 3S 0.00335 0.00337 0.00264 0.00267 -0.00035 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00222 -0.00127 0.00131 0.00107 0.00019 24 3PZ -0.00009 -0.00042 -0.00040 -0.00040 0.00016 25 4XX -0.00014 -0.00013 -0.00027 -0.00028 0.00000 26 4YY -0.00032 -0.00033 -0.00045 -0.00045 0.00007 27 4ZZ -0.00026 -0.00025 -0.00038 -0.00038 0.00004 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 -0.00010 -0.00011 0.00004 0.00006 0.00002 31 3 C 1S 0.70196 0.70202 -0.00018 -0.00017 -0.00890 32 2S 0.03481 0.03492 -0.00008 -0.00009 -0.00091 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00003 -0.00005 -0.00003 0.00033 35 2PZ 0.00020 0.00015 0.00005 0.00004 -0.00022 36 3S -0.01154 -0.01114 -0.00034 -0.00021 0.00630 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00011 0.00016 0.00081 0.00057 -0.00259 39 3PZ -0.00190 -0.00147 -0.00054 -0.00034 0.00083 40 4XX -0.00675 -0.00674 -0.00001 -0.00003 -0.00006 41 4YY -0.00633 -0.00644 0.00006 0.00005 -0.00028 42 4ZZ -0.00652 -0.00657 0.00001 0.00001 -0.00025 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 -0.00004 -0.00001 0.00004 0.00003 0.00013 46 4 C 1S 0.01201 0.00000 0.00000 -0.00010 0.99270 47 2S -0.00006 0.00000 0.00000 -0.00010 0.04979 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00047 0.00000 0.00000 0.00000 50 2PZ 0.00031 0.00000 0.00000 0.00000 -0.00043 51 3S 0.00803 0.00000 0.00000 0.00128 -0.01719 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00343 0.00112 0.00000 0.00000 54 3PZ -0.00099 0.00000 0.00000 -0.00032 0.00302 55 4XX -0.00032 0.00000 0.00000 -0.00003 -0.00960 56 4YY -0.00062 0.00000 0.00000 0.00004 -0.00913 57 4ZZ -0.00058 0.00000 0.00000 -0.00002 -0.00932 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 0.00000 0.00018 -0.00002 0.00000 0.00000 61 5 C 1S 0.70196 -0.70202 0.00018 -0.00017 -0.00890 62 2S 0.03481 -0.03492 0.00008 -0.00009 -0.00091 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00002 -0.00003 -0.00005 0.00003 -0.00033 65 2PZ 0.00020 -0.00015 -0.00005 0.00004 -0.00022 66 3S -0.01154 0.01114 0.00034 -0.00021 0.00630 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00011 0.00016 0.00081 -0.00057 0.00259 69 3PZ -0.00190 0.00147 0.00054 -0.00034 0.00083 70 4XX -0.00675 0.00674 0.00001 -0.00003 -0.00006 71 4YY -0.00633 0.00644 -0.00006 0.00005 -0.00028 72 4ZZ -0.00652 0.00657 -0.00001 0.00001 -0.00025 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00004 -0.00001 0.00004 -0.00003 -0.00013 76 6 C 1S 0.00383 -0.00384 -0.01958 0.01957 -0.00042 77 2S -0.00009 0.00005 -0.00068 0.00066 -0.00005 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00023 0.00018 -0.00027 0.00025 0.00000 80 2PZ 0.00012 -0.00014 -0.00017 0.00017 -0.00003 81 3S 0.00335 -0.00337 -0.00264 0.00267 -0.00035 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00222 -0.00127 0.00131 -0.00107 -0.00019 84 3PZ -0.00009 0.00042 0.00040 -0.00040 0.00016 85 4XX -0.00014 0.00013 0.00027 -0.00028 0.00000 86 4YY -0.00032 0.00033 0.00045 -0.00045 0.00007 87 4ZZ -0.00026 0.00025 0.00038 -0.00038 0.00004 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 0.00010 -0.00011 0.00004 -0.00006 -0.00002 91 7 C 1S 0.00004 -0.00006 -0.70169 0.70169 0.00006 92 2S -0.00010 0.00006 -0.03473 0.03471 -0.00005 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 0.00001 -0.00015 0.00015 -0.00002 95 2PZ 0.00000 0.00000 -0.00005 0.00005 0.00001 96 3S 0.00062 0.00012 0.00903 -0.00884 0.00020 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00014 0.00009 0.00068 -0.00060 0.00042 99 3PZ 0.00037 -0.00004 0.00038 -0.00031 -0.00016 100 4XX -0.00003 0.00002 0.00689 -0.00690 -0.00002 101 4YY 0.00006 -0.00005 0.00653 -0.00653 0.00002 102 4ZZ 0.00003 -0.00003 0.00662 -0.00662 -0.00002 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00002 -0.00001 -0.00009 0.00009 0.00000 106 8 H 1S -0.00004 0.00001 0.00023 -0.00024 0.00003 107 2S 0.00002 -0.00005 -0.00145 0.00146 0.00021 108 9 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00006 109 2S 0.00008 0.00003 -0.00149 0.00151 0.00000 110 10 H 1S -0.00013 0.00006 0.00006 -0.00007 0.00000 111 2S -0.00021 0.00023 0.00013 -0.00010 -0.00011 112 11 H 1S -0.00026 0.00023 0.00004 -0.00005 -0.00011 113 2S 0.00101 -0.00128 0.00027 -0.00011 -0.00039 114 12 H 1S -0.00016 0.00000 0.00000 -0.00004 -0.00034 115 2S -0.00049 0.00000 0.00000 0.00011 0.00144 116 13 H 1S -0.00026 -0.00023 -0.00004 -0.00005 -0.00011 117 2S 0.00101 0.00128 -0.00027 -0.00011 -0.00039 118 14 H 1S -0.00013 -0.00006 -0.00006 -0.00007 0.00000 119 2S -0.00021 -0.00023 -0.00013 -0.00010 -0.00011 120 15 H 1S 0.00000 0.00001 -0.00022 -0.00022 -0.00006 121 2S 0.00008 -0.00003 0.00149 0.00151 0.00000 122 16 H 1S -0.00004 -0.00001 -0.00023 -0.00024 0.00003 123 2S 0.00002 0.00005 0.00145 0.00146 0.00021 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.37870 -10.37870 -1.02449 -0.98674 -0.93703 1 1 C 1S -0.01988 -0.01988 -0.03927 -0.07904 0.10211 2 2S -0.00132 -0.00133 0.07642 0.15489 -0.20198 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00021 0.00023 -0.03578 -0.06082 0.05444 5 2PZ -0.00013 -0.00013 0.01458 0.02854 -0.03341 6 3S 0.00407 0.00392 0.05778 0.12257 -0.16722 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00160 -0.00157 -0.00690 -0.01367 0.01182 9 3PZ 0.00025 0.00028 0.00285 0.00076 0.00177 10 4XX 0.00012 0.00011 -0.00434 -0.00840 0.01047 11 4YY -0.00002 -0.00003 0.00306 0.00513 -0.00440 12 4ZZ -0.00002 -0.00002 0.00017 0.00077 -0.00187 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 0.00009 0.00009 -0.00212 -0.00333 0.00259 16 2 C 1S 0.70171 0.70171 -0.07425 -0.11243 0.08705 17 2S 0.03513 0.03509 0.14445 0.22147 -0.17380 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00007 -0.00009 -0.03181 -0.00507 -0.07638 20 2PZ -0.00030 -0.00029 -0.03100 -0.04958 0.04289 21 3S -0.01180 -0.01110 0.09075 0.13214 -0.09849 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00049 0.00029 -0.01351 -0.00701 -0.01336 24 3PZ 0.00208 0.00168 0.00295 0.01502 -0.01811 25 4XX -0.00679 -0.00680 -0.00787 -0.01120 0.00808 26 4YY -0.00643 -0.00642 0.00462 0.00350 0.00154 27 4ZZ -0.00658 -0.00657 0.00033 0.00116 -0.00173 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 -0.00006 -0.00006 0.00208 0.00001 0.00510 31 3 C 1S -0.00408 -0.00410 -0.11206 -0.08516 -0.03404 32 2S -0.00044 -0.00049 0.22290 0.17058 0.06897 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00025 -0.00022 -0.02660 0.05947 -0.12622 35 2PZ -0.00015 -0.00014 0.03648 0.02587 0.01495 36 3S 0.00406 0.00437 0.14481 0.11803 0.05988 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00222 0.00108 -0.00683 0.02503 -0.05462 39 3PZ 0.00057 0.00046 -0.00964 -0.01277 -0.00013 40 4XX -0.00005 -0.00007 -0.01186 -0.00871 -0.00322 41 4YY -0.00028 -0.00026 0.00632 0.00361 -0.00065 42 4ZZ -0.00019 -0.00020 0.00046 0.00067 0.00078 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 -0.00011 -0.00013 -0.00177 0.00359 -0.00749 46 4 C 1S 0.00000 0.00054 -0.12243 0.00000 -0.10366 47 2S 0.00000 0.00000 0.23833 0.00000 0.20755 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00002 0.00000 0.00000 0.08728 0.00000 50 2PZ 0.00000 -0.00007 -0.05396 0.00000 -0.04538 51 3S 0.00000 -0.00108 0.15567 0.00000 0.10748 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00002 0.00000 0.00000 0.02556 0.00000 54 3PZ 0.00000 0.00060 0.00522 0.00000 0.03357 55 4XX 0.00000 -0.00001 -0.01275 0.00000 -0.00961 56 4YY 0.00000 0.00006 0.00622 0.00000 -0.00088 57 4ZZ 0.00000 0.00006 0.00100 0.00000 0.00213 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 -0.00005 0.00000 0.00000 -0.00600 0.00000 61 5 C 1S 0.00408 -0.00410 -0.11206 0.08516 -0.03404 62 2S 0.00044 -0.00049 0.22290 -0.17058 0.06897 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00025 0.00022 0.02660 0.05947 0.12622 65 2PZ 0.00015 -0.00014 0.03648 -0.02587 0.01495 66 3S -0.00406 0.00437 0.14481 -0.11803 0.05988 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00222 -0.00108 0.00683 0.02503 0.05462 69 3PZ -0.00057 0.00046 -0.00964 0.01277 -0.00013 70 4XX 0.00005 -0.00007 -0.01186 0.00871 -0.00322 71 4YY 0.00028 -0.00026 0.00632 -0.00361 -0.00065 72 4ZZ 0.00019 -0.00020 0.00046 -0.00067 0.00078 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00011 0.00013 0.00177 0.00359 0.00749 76 6 C 1S -0.70171 0.70171 -0.07425 0.11243 0.08705 77 2S -0.03513 0.03509 0.14445 -0.22147 -0.17380 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00007 0.00009 0.03181 -0.00507 0.07638 80 2PZ 0.00030 -0.00029 -0.03100 0.04958 0.04289 81 3S 0.01180 -0.01110 0.09075 -0.13214 -0.09849 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00049 -0.00029 0.01351 -0.00701 0.01336 84 3PZ -0.00208 0.00168 0.00295 -0.01502 -0.01811 85 4XX 0.00679 -0.00680 -0.00787 0.01120 0.00808 86 4YY 0.00643 -0.00642 0.00462 -0.00350 0.00154 87 4ZZ 0.00658 -0.00657 0.00033 -0.00116 -0.00173 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 -0.00006 0.00006 -0.00208 0.00001 -0.00510 91 7 C 1S 0.01988 -0.01988 -0.03927 0.07904 0.10211 92 2S 0.00132 -0.00133 0.07642 -0.15489 -0.20198 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00021 -0.00023 0.03578 -0.06082 -0.05444 95 2PZ 0.00013 -0.00013 0.01458 -0.02854 -0.03341 96 3S -0.00407 0.00392 0.05778 -0.12257 -0.16722 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00160 0.00157 0.00690 -0.01367 -0.01182 99 3PZ -0.00025 0.00028 0.00285 -0.00076 0.00177 100 4XX -0.00012 0.00011 -0.00434 0.00840 0.01047 101 4YY 0.00002 -0.00003 0.00306 -0.00513 -0.00440 102 4ZZ 0.00002 -0.00002 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0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.21037 107 2S 0.08090 0.07996 108 9 H 1S -0.00049 -0.00579 0.21152 109 2S -0.00648 -0.01467 0.08641 0.09341 110 10 H 1S -0.00001 -0.00080 0.00000 0.00036 0.21286 111 2S -0.00068 -0.00252 0.00030 0.00313 0.09163 112 11 H 1S 0.00000 0.00001 0.00000 0.00044 0.00000 113 2S 0.00000 0.00003 0.00052 0.00362 0.00032 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00001 0.00031 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.10479 112 11 H 1S 0.00030 0.21478 113 2S 0.00319 0.09254 0.10983 114 12 H 1S 0.00029 0.00000 0.00034 0.21276 115 2S 0.00239 0.00031 0.00326 0.09196 0.10664 116 13 H 1S 0.00000 0.00000 0.00046 0.00000 0.00031 117 2S 0.00001 0.00046 0.00351 0.00034 0.00326 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00031 119 2S 0.00000 0.00000 0.00001 0.00029 0.00239 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00001 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21478 117 2S 0.09254 0.10983 118 14 H 1S 0.00000 0.00032 0.21286 119 2S 0.00030 0.00319 0.09163 0.10479 120 15 H 1S 0.00000 0.00052 0.00000 0.00030 0.21152 121 2S 0.00044 0.00362 0.00036 0.00313 0.08641 122 16 H 1S 0.00000 0.00000 -0.00001 -0.00068 -0.00049 123 2S 0.00001 0.00003 -0.00080 -0.00252 -0.00579 121 122 123 121 2S 0.09341 122 16 H 1S -0.00648 0.21037 123 2S -0.01467 0.08090 0.07996 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.73100 3 2PX 0.42880 4 2PY 0.79374 5 2PZ 0.77849 6 3S 0.64014 7 3PX 0.32815 8 3PY 0.27326 9 3PZ 0.28749 10 4XX -0.02570 11 4YY 0.01106 12 4ZZ 0.01373 13 4XY 0.00369 14 4XZ 0.00119 15 4YZ 0.00896 16 2 C 1S 1.99180 17 2S 0.71552 18 2PX 0.56353 19 2PY 0.75367 20 2PZ 0.76810 21 3S 0.49821 22 3PX 0.40351 23 3PY 0.16138 24 3PZ 0.21028 25 4XX -0.02397 26 4YY 0.00221 27 4ZZ 0.01391 28 4XY 0.00327 29 4XZ 0.00242 30 4YZ 0.01099 31 3 C 1S 1.99200 32 2S 0.74196 33 2PX 0.43475 34 2PY 0.79190 35 2PZ 0.77788 36 3S 0.53811 37 3PX 0.32812 38 3PY 0.20961 39 3PZ 0.23148 40 4XX -0.02467 41 4YY 0.00309 42 4ZZ 0.01306 43 4XY 0.00812 44 4XZ 0.00136 45 4YZ 0.01022 46 4 C 1S 1.99182 47 2S 0.71430 48 2PX 0.56863 49 2PY 0.75770 50 2PZ 0.76399 51 3S 0.50869 52 3PX 0.41210 53 3PY 0.18540 54 3PZ 0.20861 55 4XX -0.02399 56 4YY 0.00259 57 4ZZ 0.01349 58 4XY 0.00314 59 4XZ 0.00228 60 4YZ 0.01108 61 5 C 1S 1.99200 62 2S 0.74196 63 2PX 0.43475 64 2PY 0.79190 65 2PZ 0.77788 66 3S 0.53811 67 3PX 0.32812 68 3PY 0.20961 69 3PZ 0.23148 70 4XX -0.02467 71 4YY 0.00309 72 4ZZ 0.01306 73 4XY 0.00812 74 4XZ 0.00136 75 4YZ 0.01022 76 6 C 1S 1.99180 77 2S 0.71552 78 2PX 0.56353 79 2PY 0.75367 80 2PZ 0.76810 81 3S 0.49821 82 3PX 0.40351 83 3PY 0.16138 84 3PZ 0.21028 85 4XX -0.02397 86 4YY 0.00221 87 4ZZ 0.01391 88 4XY 0.00327 89 4XZ 0.00242 90 4YZ 0.01099 91 7 C 1S 1.99186 92 2S 0.73100 93 2PX 0.42880 94 2PY 0.79374 95 2PZ 0.77849 96 3S 0.64014 97 3PX 0.32815 98 3PY 0.27326 99 3PZ 0.28749 100 4XX -0.02570 101 4YY 0.01106 102 4ZZ 0.01373 103 4XY 0.00369 104 4XZ 0.00119 105 4YZ 0.00896 106 8 H 1S 0.51974 107 2S 0.24737 108 9 H 1S 0.52199 109 2S 0.26122 110 10 H 1S 0.52395 111 2S 0.27283 112 11 H 1S 0.52599 113 2S 0.26985 114 12 H 1S 0.52362 115 2S 0.27526 116 13 H 1S 0.52599 117 2S 0.26985 118 14 H 1S 0.52395 119 2S 0.27283 120 15 H 1S 0.52199 121 2S 0.26122 122 16 H 1S 0.51974 123 2S 0.24737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028153 0.553742 -0.014983 0.003232 -0.000315 0.000003 2 C 0.553742 4.811718 0.459415 -0.023831 0.003181 -0.000195 3 C -0.014983 0.459415 4.858340 0.485732 -0.000009 0.003181 4 C 0.003232 -0.023831 0.485732 4.913663 0.485732 -0.023831 5 C -0.000315 0.003181 -0.000009 0.485732 4.858340 0.459415 6 C 0.000003 -0.000195 0.003181 -0.023831 0.459415 4.811718 7 C 0.000000 0.000003 -0.000315 0.003232 -0.014983 0.553742 8 H 0.000000 0.000000 0.000002 -0.000143 0.003040 -0.021725 9 H 0.000000 0.000000 0.000005 0.000318 -0.007227 -0.040213 10 H 0.000000 0.000000 0.000339 -0.003691 -0.047648 0.378340 11 H -0.000002 0.000328 -0.003816 -0.047415 0.365793 -0.042502 12 H 0.000291 -0.003434 -0.044856 0.377760 -0.044856 -0.003434 13 H -0.003027 -0.042502 0.365793 -0.047415 -0.003816 0.000328 14 H -0.038041 0.378340 -0.047648 -0.003691 0.000339 0.000000 15 H 0.371633 -0.040213 -0.007227 0.000318 0.000005 0.000000 16 H 0.365194 -0.021725 0.003040 -0.000143 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000291 2 C 0.000003 0.000000 0.000000 0.000000 0.000328 -0.003434 3 C -0.000315 0.000002 0.000005 0.000339 -0.003816 -0.044856 4 C 0.003232 -0.000143 0.000318 -0.003691 -0.047415 0.377760 5 C -0.014983 0.003040 -0.007227 -0.047648 0.365793 -0.044856 6 C 0.553742 -0.021725 -0.040213 0.378340 -0.042502 -0.003434 7 C 5.028153 0.365194 0.371633 -0.038041 -0.003027 0.000291 8 H 0.365194 0.452134 -0.027425 -0.004008 0.000044 -0.000002 9 H 0.371633 -0.027425 0.477750 0.003788 0.004578 0.000007 10 H -0.038041 -0.004008 0.003788 0.500905 0.003808 0.002988 11 H -0.003027 0.000044 0.004578 0.003808 0.509702 0.003907 12 H 0.000291 -0.000002 0.000007 0.002988 0.003907 0.503314 13 H -0.000002 0.000000 0.000001 0.000008 0.004433 0.003907 14 H 0.000000 0.000000 0.000000 0.000001 0.000008 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000007 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 13 14 15 16 1 C -0.003027 -0.038041 0.371633 0.365194 2 C -0.042502 0.378340 -0.040213 -0.021725 3 C 0.365793 -0.047648 -0.007227 0.003040 4 C -0.047415 -0.003691 0.000318 -0.000143 5 C -0.003816 0.000339 0.000005 0.000002 6 C 0.000328 0.000000 0.000000 0.000000 7 C -0.000002 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 10 H 0.000008 0.000001 0.000000 0.000000 11 H 0.004433 0.000008 0.000001 0.000000 12 H 0.003907 0.002988 0.000007 -0.000002 13 H 0.509702 0.003808 0.004578 0.000044 14 H 0.003808 0.500905 0.003788 -0.004008 15 H 0.004578 0.003788 0.477750 -0.027425 16 H 0.000044 -0.004008 -0.027425 0.452134 Mulliken charges: 1 1 C -0.265879 2 C -0.074827 3 C -0.056991 4 C -0.119825 5 C -0.056991 6 C -0.074827 7 C -0.265879 8 H 0.232889 9 H 0.216785 10 H 0.203213 11 H 0.204161 12 H 0.201123 13 H 0.204161 14 H 0.203213 15 H 0.216785 16 H 0.232889 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183795 2 C 0.128385 3 C 0.147170 4 C 0.081298 5 C 0.147170 6 C 0.128385 7 C 0.183795 Electronic spatial extent (au): = 1315.0002 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7743 Tot= 0.7743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4885 YY= 5.8227 ZZ= -32.6194 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0601 YY= 29.2511 ZZ= -9.1910 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9602 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5535 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.0889 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.2482 YYYY= -825.5864 ZZZZ= -99.4019 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.1541 XXZZ= -28.6910 YYZZ= -239.1777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.449052373340D+02 E-N=-1.108586696316D+03 KE= 2.690802909115D+02 Symmetry A1 KE= 1.482103022912D+02 Symmetry A2 KE= 2.082103424473D+00 Symmetry B1 KE= 4.245531406365D+00 Symmetry B2 KE= 1.145423537895D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.418908 15.881628 2 (B2)--O -10.418902 15.881584 3 (B2)--O -10.391725 15.880058 4 (A1)--O -10.391725 15.879995 5 (A1)--O -10.386317 15.879357 6 (B2)--O -10.378699 15.879804 7 (A1)--O -10.378699 15.879710 8 (A1)--O -1.024487 1.534701 9 (B2)--O -0.986739 1.555234 10 (A1)--O -0.937029 1.589377 11 (B2)--O -0.863712 1.599850 12 (A1)--O -0.782147 1.544723 13 (A1)--O -0.753270 1.075124 14 (B2)--O -0.733632 1.309222 15 (B2)--O -0.672642 1.234454 16 (A1)--O -0.662606 1.117876 17 (B2)--O -0.616578 1.189618 18 (A1)--O -0.609840 1.369255 19 (B2)--O -0.570970 1.494052 20 (A1)--O -0.569490 1.193444 21 (A1)--O -0.544508 1.159962 22 (B2)--O -0.540771 1.247301 23 (B1)--O -0.538781 0.989179 24 (A2)--O -0.491156 1.041052 25 (B1)--O -0.424610 1.133587 26 (A2)--V -0.304181 1.273423 27 (B1)--V -0.195785 1.393732 28 (A2)--V -0.121553 1.467257 29 (B1)--V -0.089216 1.389188 30 (A1)--V -0.072741 0.887895 31 (B2)--V -0.035702 1.004941 32 (A1)--V -0.029233 1.017078 33 (B2)--V -0.027809 0.964425 34 (A1)--V -0.019821 1.071445 35 (B2)--V 0.008183 1.211337 36 (A1)--V 0.015722 1.107382 37 (A1)--V 0.036903 1.431198 38 (B2)--V 0.048029 1.180376 39 (A1)--V 0.123451 1.827749 40 (A1)--V 0.166032 1.478539 41 (B2)--V 0.175463 1.262851 42 (B2)--V 0.178588 1.393513 43 (A1)--V 0.210722 1.404537 44 (B2)--V 0.216749 1.880217 45 (B2)--V 0.306433 2.044642 46 (A1)--V 0.313248 1.508514 47 (B1)--V 0.335934 1.957145 48 (A2)--V 0.364810 1.987447 49 (A1)--V 0.401398 1.619058 50 (B1)--V 0.401456 2.111028 51 (B2)--V 0.418596 2.140294 52 (B2)--V 0.422756 1.761408 53 (B1)--V 0.422955 2.141114 54 (A1)--V 0.425295 2.373704 55 (A2)--V 0.458119 2.146813 56 (A1)--V 0.458880 2.010784 57 (A1)--V 0.494611 2.313150 58 (B2)--V 0.497358 2.240841 59 (A2)--V 0.527051 2.147932 60 (B1)--V 0.535600 2.184737 61 (A1)--V 0.637805 2.724938 62 (B2)--V 0.673224 2.755317 63 (A1)--V 0.685949 2.579664 64 (A1)--V 0.689337 2.528736 65 (B2)--V 0.700304 2.702988 66 (B2)--V 0.714087 2.596683 67 (A1)--V 0.714444 2.843445 68 (A1)--V 0.753007 2.527893 69 (B2)--V 0.753561 2.640259 70 (A1)--V 0.773655 2.508731 71 (B2)--V 0.812024 2.502520 72 (B2)--V 0.844146 2.377298 73 (A1)--V 0.871445 2.122636 74 (B2)--V 0.895363 2.110521 75 (A1)--V 0.951804 2.218175 76 (B2)--V 0.956688 2.159225 77 (A1)--V 1.039529 2.331956 78 (B2)--V 1.104576 2.450185 79 (A2)--V 1.119867 2.490133 80 (B1)--V 1.135314 2.498994 81 (A1)--V 1.141315 2.452362 82 (B2)--V 1.164687 2.526842 83 (A2)--V 1.192167 2.555988 84 (B1)--V 1.261189 2.626619 85 (A1)--V 1.297001 2.664286 86 (A2)--V 1.338297 2.691642 87 (B1)--V 1.427975 2.781758 88 (A2)--V 1.513034 2.855996 89 (B1)--V 1.539524 2.904260 90 (A1)--V 1.630469 3.054451 91 (A1)--V 1.657144 3.219220 92 (B2)--V 1.687244 3.241774 93 (B2)--V 1.726942 3.348315 94 (B1)--V 1.769732 3.117693 95 (B2)--V 1.782884 3.286545 96 (A1)--V 1.788237 3.385613 97 (A1)--V 1.841617 3.423807 98 (A1)--V 1.919157 3.483510 99 (B2)--V 1.933770 3.518433 100 (A2)--V 1.938293 3.329719 101 (B2)--V 2.047309 3.666880 102 (A1)--V 2.091177 3.730730 103 (B2)--V 2.113862 3.857824 104 (B1)--V 2.128669 3.565138 105 (A1)--V 2.153747 3.816679 106 (A2)--V 2.235881 3.679000 107 (B2)--V 2.252237 4.013794 108 (A2)--V 2.267846 3.727922 109 (B1)--V 2.285150 3.740225 110 (A1)--V 2.460707 4.383661 111 (B2)--V 2.521925 4.654022 112 (B2)--V 2.646186 4.561460 113 (A1)--V 2.674379 4.653223 114 (A1)--V 2.726788 4.620171 115 (A1)--V 2.863974 4.851296 116 (B2)--V 2.874132 4.885944 117 (A1)--V 3.889801 10.183014 118 (B2)--V 3.899053 10.151902 119 (A1)--V 3.924431 10.102671 120 (B2)--V 3.959681 10.064622 121 (A1)--V 4.068697 10.081169 122 (B2)--V 4.198072 10.076336 123 (A1)--V 4.320392 10.067741 Total kinetic energy from orbitals= 2.690802909115D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112124/Gau-3839.EIn" output file "/scratch/webmo-13362/112124/Gau-3839.EOu" message file "/scratch/webmo-13362/112124/Gau-3839.EMs" fchk file "/scratch/webmo-13362/112124/Gau-3839.EFC" mat. el file "/scratch/webmo-13362/112124/Gau-3839.EUF" Writing Wrt12E file "/scratch/webmo-13362/112124/Gau-3839.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 7626 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 1996-2016 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: C7H9(+1) C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.39170 2 C 1 s Val( 2s) 1.09851 -0.34863 3 C 1 s Ryd( 3s) 0.00057 1.02109 4 C 1 s Ryd( 4s) 0.00002 3.70333 5 C 1 px Val( 2p) 0.73917 -0.28727 6 C 1 px Ryd( 3p) 0.00080 0.40605 7 C 1 py Val( 2p) 1.15300 -0.20377 8 C 1 py Ryd( 3p) 0.00285 0.51852 9 C 1 pz Val( 2p) 1.19284 -0.22136 10 C 1 pz Ryd( 3p) 0.00345 0.65706 11 C 1 dxy Ryd( 3d) 0.00058 1.64175 12 C 1 dxz Ryd( 3d) 0.00017 1.55745 13 C 1 dyz Ryd( 3d) 0.00110 2.07472 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.00417 15 C 1 dz2 Ryd( 3d) 0.00130 1.98897 16 C 2 s Cor( 1s) 2.00000 -10.37869 17 C 2 s Val( 2s) 0.99458 -0.29767 18 C 2 s Ryd( 3s) 0.00107 0.89710 19 C 2 s Ryd( 4s) 0.00006 3.93450 20 C 2 px Val( 2p) 1.00290 -0.28758 21 C 2 px Ryd( 3p) 0.00077 0.44240 22 C 2 py Val( 2p) 1.06145 -0.19151 23 C 2 py Ryd( 3p) 0.00413 0.54206 24 C 2 pz Val( 2p) 1.22718 -0.23769 25 C 2 pz Ryd( 3p) 0.00467 0.88572 26 C 2 dxy Ryd( 3d) 0.00031 1.75382 27 C 2 dxz Ryd( 3d) 0.00052 1.61103 28 C 2 dyz Ryd( 3d) 0.00088 2.19646 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.17225 30 C 2 dz2 Ryd( 3d) 0.00116 2.03856 31 C 3 s Cor( 1s) 2.00000 -10.41888 32 C 3 s Val( 2s) 0.99916 -0.31582 33 C 3 s Ryd( 3s) 0.00091 0.92522 34 C 3 s Ryd( 4s) 0.00006 3.90119 35 C 3 px Val( 2p) 0.75120 -0.29912 36 C 3 px Ryd( 3p) 0.00013 0.42581 37 C 3 py Val( 2p) 1.05728 -0.19690 38 C 3 py Ryd( 3p) 0.00332 0.59898 39 C 3 pz Val( 2p) 1.20373 -0.25158 40 C 3 pz Ryd( 3p) 0.00507 0.88979 41 C 3 dxy Ryd( 3d) 0.00089 1.73184 42 C 3 dxz Ryd( 3d) 0.00022 1.57681 43 C 3 dyz Ryd( 3d) 0.00083 2.15966 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.17926 45 C 3 dz2 Ryd( 3d) 0.00130 2.02423 46 C 4 s Cor( 1s) 2.00000 -10.38630 47 C 4 s Val( 2s) 0.97839 -0.29344 48 C 4 s Ryd( 3s) 0.00101 0.96540 49 C 4 s Ryd( 4s) 0.00006 3.87833 50 C 4 px Val( 2p) 1.00303 -0.29671 51 C 4 px Ryd( 3p) 0.00090 0.43446 52 C 4 py Val( 2p) 1.05744 -0.19626 53 C 4 py Ryd( 3p) 0.00365 0.58122 54 C 4 pz Val( 2p) 1.22309 -0.24610 55 C 4 pz Ryd( 3p) 0.00488 0.90049 56 C 4 dxy Ryd( 3d) 0.00027 1.74626 57 C 4 dxz Ryd( 3d) 0.00049 1.60357 58 C 4 dyz Ryd( 3d) 0.00085 2.19772 59 C 4 dx2y2 Ryd( 3d) 0.00066 2.20372 60 C 4 dz2 Ryd( 3d) 0.00112 2.04157 61 C 5 s Cor( 1s) 2.00000 -10.41888 62 C 5 s Val( 2s) 0.99916 -0.31582 63 C 5 s Ryd( 3s) 0.00091 0.92522 64 C 5 s Ryd( 4s) 0.00006 3.90119 65 C 5 px Val( 2p) 0.75120 -0.29912 66 C 5 px Ryd( 3p) 0.00013 0.42581 67 C 5 py Val( 2p) 1.05728 -0.19690 68 C 5 py Ryd( 3p) 0.00332 0.59898 69 C 5 pz Val( 2p) 1.20373 -0.25158 70 C 5 pz Ryd( 3p) 0.00507 0.88979 71 C 5 dxy Ryd( 3d) 0.00089 1.73184 72 C 5 dxz Ryd( 3d) 0.00022 1.57681 73 C 5 dyz Ryd( 3d) 0.00083 2.15966 74 C 5 dx2y2 Ryd( 3d) 0.00068 2.17926 75 C 5 dz2 Ryd( 3d) 0.00130 2.02423 76 C 6 s Cor( 1s) 2.00000 -10.37869 77 C 6 s Val( 2s) 0.99458 -0.29767 78 C 6 s Ryd( 3s) 0.00107 0.89710 79 C 6 s Ryd( 4s) 0.00006 3.93450 80 C 6 px Val( 2p) 1.00290 -0.28758 81 C 6 px Ryd( 3p) 0.00077 0.44240 82 C 6 py Val( 2p) 1.06145 -0.19151 83 C 6 py Ryd( 3p) 0.00413 0.54206 84 C 6 pz Val( 2p) 1.22718 -0.23769 85 C 6 pz Ryd( 3p) 0.00467 0.88572 86 C 6 dxy Ryd( 3d) 0.00031 1.75382 87 C 6 dxz Ryd( 3d) 0.00052 1.61103 88 C 6 dyz Ryd( 3d) 0.00088 2.19646 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.17225 90 C 6 dz2 Ryd( 3d) 0.00116 2.03856 91 C 7 s Cor( 1s) 2.00000 -10.39170 92 C 7 s Val( 2s) 1.09851 -0.34863 93 C 7 s Ryd( 3s) 0.00057 1.02109 94 C 7 s Ryd( 4s) 0.00002 3.70333 95 C 7 px Val( 2p) 0.73917 -0.28727 96 C 7 px Ryd( 3p) 0.00080 0.40605 97 C 7 py Val( 2p) 1.15300 -0.20377 98 C 7 py Ryd( 3p) 0.00285 0.51852 99 C 7 pz Val( 2p) 1.19284 -0.22136 100 C 7 pz Ryd( 3p) 0.00345 0.65706 101 C 7 dxy Ryd( 3d) 0.00058 1.64175 102 C 7 dxz Ryd( 3d) 0.00017 1.55745 103 C 7 dyz Ryd( 3d) 0.00110 2.07472 104 C 7 dx2y2 Ryd( 3d) 0.00100 2.00417 105 C 7 dz2 Ryd( 3d) 0.00130 1.98897 106 H 8 s Val( 1s) 0.74082 -0.04883 107 H 8 s Ryd( 2s) 0.00036 0.45837 108 H 9 s Val( 1s) 0.76048 -0.06810 109 H 9 s Ryd( 2s) 0.00066 0.47231 110 H 10 s Val( 1s) 0.72861 -0.04689 111 H 10 s Ryd( 2s) 0.00076 0.44958 112 H 11 s Val( 1s) 0.74336 -0.08112 113 H 11 s Ryd( 2s) 0.00108 0.45156 114 H 12 s Val( 1s) 0.72999 -0.06004 115 H 12 s Ryd( 2s) 0.00082 0.45038 116 H 13 s Val( 1s) 0.74336 -0.08112 117 H 13 s Ryd( 2s) 0.00108 0.45156 118 H 14 s Val( 1s) 0.72861 -0.04689 119 H 14 s Ryd( 2s) 0.00076 0.44958 120 H 15 s Val( 1s) 0.76048 -0.06810 121 H 15 s Ryd( 2s) 0.00066 0.47231 122 H 16 s Val( 1s) 0.74082 -0.04883 123 H 16 s Ryd( 2s) 0.00036 0.45837 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.19537 2.00000 4.18352 0.01185 6.19537 C 2 -0.30038 2.00000 4.28611 0.01427 6.30038 C 3 -0.02479 2.00000 4.01137 0.01342 6.02479 C 4 -0.27583 2.00000 4.26196 0.01388 6.27583 C 5 -0.02479 2.00000 4.01137 0.01342 6.02479 C 6 -0.30038 2.00000 4.28611 0.01427 6.30038 C 7 -0.19537 2.00000 4.18352 0.01185 6.19537 H 8 0.25882 0.00000 0.74082 0.00036 0.74118 H 9 0.23886 0.00000 0.76048 0.00066 0.76114 H 10 0.27063 0.00000 0.72861 0.00076 0.72937 H 11 0.25556 0.00000 0.74336 0.00108 0.74444 H 12 0.26918 0.00000 0.72999 0.00082 0.73082 H 13 0.25556 0.00000 0.74336 0.00108 0.74444 H 14 0.27063 0.00000 0.72861 0.00076 0.72937 H 15 0.23886 0.00000 0.76048 0.00066 0.76114 H 16 0.25882 0.00000 0.74082 0.00036 0.74118 ==================================================================== * Total * 1.00000 13.99998 35.90051 0.09951 50.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 35.90051 ( 99.7236% of 36) Natural Minimal Basis 49.90049 ( 99.8010% of 50) Natural Rydberg Basis 0.09951 ( 0.1990% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.09)3p( 0.01) C 2 [core]2s( 0.99)2p( 3.29)3p( 0.01) C 3 [core]2s( 1.00)2p( 3.01)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.28)3p( 0.01) C 5 [core]2s( 1.00)2p( 3.01)3p( 0.01) C 6 [core]2s( 0.99)2p( 3.29)3p( 0.01) C 7 [core]2s( 1.10)2p( 3.09)3p( 0.01) H 8 1s( 0.74) H 9 1s( 0.76) H 10 1s( 0.73) H 11 1s( 0.74) H 12 1s( 0.73) H 13 1s( 0.74) H 14 1s( 0.73) H 15 1s( 0.76) H 16 1s( 0.74) 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 46.78438 3.21562 7 15 0 3 3 4 2 2 1.70 48.19188 1.80812 7 17 0 1 1 2 3 2 1.54 48.73739 1.26261 7 18 0 0 0 2 4 2 1.41 48.73739 1.26261 7 18 0 0 0 2 5 2 1.54 48.73739 1.26261 7 18 0 0 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 34.73741 ( 96.493% of 36) ================== ============================= Total Lewis 48.73739 ( 97.475% of 50) ----------------------------------------------------- Valence non-Lewis 1.20033 ( 2.401% of 50) Rydberg non-Lewis 0.06227 ( 0.125% of 50) ================== ============================= Total non-Lewis 1.26261 ( 2.525% of 50) ------------------------------------------------------- (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. (2.00000) CR ( 1) C 7 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 8. (1.99045) BD ( 1) C 1- C 2 ( 48.25%) 0.6946* C 1 s( 38.57%)p 1.59( 61.34%)d 0.00( 0.09%) 0.0000 0.6208 -0.0189 0.0003 0.0000 0.0000 -0.6576 -0.0176 0.4244 0.0253 0.0000 0.0000 -0.0224 -0.0197 -0.0009 ( 51.75%) 0.7194* C 2 s( 36.55%)p 1.73( 63.39%)d 0.00( 0.07%) 0.0000 0.6043 -0.0172 0.0008 0.0000 0.0000 0.6742 0.0334 -0.4222 0.0078 0.0000 0.0000 -0.0201 -0.0158 0.0028 9. (1.70761) BD ( 2) C 1- C 2 ( 42.12%) 0.6490* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0283 0.0152 0.0000 0.0000 0.0000 ( 57.88%) 0.7608* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0228 0.0000 0.0000 0.0000 10. (1.98844) BD ( 1) C 1- H 15 ( 61.98%) 0.7873* C 1 s( 30.52%)p 2.27( 69.39%)d 0.00( 0.10%) 0.0000 0.5523 0.0099 0.0006 0.0000 0.0000 -0.0169 0.0295 -0.8323 -0.0012 0.0000 0.0000 0.0034 -0.0027 0.0306 ( 38.02%) 0.6166* H 15 s(100.00%) 1.0000 0.0017 11. (1.98821) BD ( 1) C 1- H 16 ( 62.88%) 0.7930* C 1 s( 30.87%)p 2.24( 69.04%)d 0.00( 0.09%) 0.0000 0.5555 0.0057 -0.0008 0.0000 0.0000 0.7516 0.0040 0.3537 -0.0200 0.0000 0.0000 0.0206 -0.0217 -0.0035 ( 37.12%) 0.6093* H 16 s(100.00%) 1.0000 0.0008 12. (1.98406) BD ( 1) C 2- C 3 ( 49.33%) 0.7024* C 2 s( 33.56%)p 1.98( 66.37%)d 0.00( 0.07%) 0.0000 0.5792 -0.0079 -0.0008 0.0000 0.0000 -0.7365 -0.0140 -0.3479 0.0041 0.0000 0.0000 0.0179 -0.0197 -0.0016 ( 50.67%) 0.7118* C 3 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5941 -0.0095 0.0007 0.0000 0.0000 0.7200 0.0098 0.3576 -0.0044 0.0000 0.0000 0.0171 -0.0177 -0.0014 13. (1.98023) BD ( 1) C 2- H 14 ( 63.75%) 0.7985* C 2 s( 29.87%)p 2.35( 70.06%)d 0.00( 0.07%) 0.0000 0.5461 0.0214 0.0000 0.0000 0.0000 0.0341 0.0096 0.8361 -0.0139 0.0000 0.0000 0.0010 -0.0039 0.0266 ( 36.25%) 0.6020* H 14 s(100.00%) 1.0000 0.0020 14. (1.98423) BD ( 1) C 3- C 4 ( 49.98%) 0.7070* C 3 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0000 0.6024 -0.0125 0.0007 0.0000 0.0000 -0.6931 -0.0110 0.3948 0.0001 0.0000 0.0000 -0.0188 -0.0176 -0.0004 ( 50.02%) 0.7072* C 4 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0124 0.0000 0.0000 0.0000 0.7066 0.0173 -0.3840 0.0055 0.0000 0.0000 -0.0189 -0.0175 0.0008 15. (1.54925) BD ( 2) C 3- C 4 ( 40.61%) 0.6372* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0175 0.0000 0.0000 0.0000 ( 59.39%) 0.7707* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0221 0.0000 0.0000 0.0000 16. (1.98106) BD ( 1) C 3- H 13 ( 62.97%) 0.7935* C 3 s( 28.38%)p 2.52( 71.53%)d 0.00( 0.09%) 0.0000 0.5324 0.0184 -0.0014 0.0000 0.0000 -0.0192 0.0034 -0.8455 0.0126 0.0000 0.0000 0.0014 -0.0030 0.0291 ( 37.03%) 0.6085* H 13 s(100.00%) 1.0000 0.0028 17. (1.98423) BD ( 1) C 4- C 5 ( 50.02%) 0.7072* C 4 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0124 0.0000 0.0000 0.0000 -0.7066 -0.0173 -0.3840 0.0055 0.0000 0.0000 0.0189 -0.0175 0.0008 ( 49.98%) 0.7070* C 5 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0000 0.6024 -0.0125 0.0007 0.0000 0.0000 0.6931 0.0110 0.3948 0.0001 0.0000 0.0000 0.0188 -0.0176 -0.0004 18. (1.97956) BD ( 1) C 4- H 12 ( 63.67%) 0.7979* C 4 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5432 0.0204 -0.0001 0.0000 0.0000 0.0000 0.0000 0.8388 -0.0108 0.0000 0.0000 0.0000 -0.0038 0.0265 ( 36.33%) 0.6027* H 12 s(100.00%) 1.0000 0.0024 19. (1.98406) BD ( 1) C 5- C 6 ( 50.67%) 0.7118* C 5 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5941 -0.0095 0.0007 0.0000 0.0000 -0.7200 -0.0098 0.3576 -0.0044 0.0000 0.0000 -0.0171 -0.0177 -0.0014 ( 49.33%) 0.7024* C 6 s( 33.56%)p 1.98( 66.37%)d 0.00( 0.07%) 0.0000 0.5792 -0.0079 -0.0008 0.0000 0.0000 0.7365 0.0140 -0.3479 0.0041 0.0000 0.0000 -0.0179 -0.0197 -0.0016 20. (1.98106) BD ( 1) C 5- H 11 ( 62.97%) 0.7935* C 5 s( 28.38%)p 2.52( 71.53%)d 0.00( 0.09%) 0.0000 0.5324 0.0184 -0.0014 0.0000 0.0000 0.0192 -0.0034 -0.8455 0.0126 0.0000 0.0000 -0.0014 -0.0030 0.0291 ( 37.03%) 0.6085* H 11 s(100.00%) 1.0000 0.0028 21. (1.99045) BD ( 1) C 6- C 7 ( 51.75%) 0.7194* C 6 s( 36.55%)p 1.73( 63.39%)d 0.00( 0.07%) 0.0000 0.6043 -0.0172 0.0008 0.0000 0.0000 -0.6742 -0.0334 -0.4222 0.0078 0.0000 0.0000 0.0201 -0.0158 0.0028 ( 48.25%) 0.6946* C 7 s( 38.57%)p 1.59( 61.34%)d 0.00( 0.09%) 0.0000 0.6208 -0.0189 0.0003 0.0000 0.0000 0.6576 0.0176 0.4244 0.0253 0.0000 0.0000 0.0224 -0.0197 -0.0009 22. (1.70761) BD ( 2) C 6- C 7 ( 57.88%) 0.7608* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0224 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0228 0.0000 0.0000 0.0000 ( 42.12%) 0.6490* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0246 0.0000 0.0000 0.0000 0.0000 0.0283 0.0152 0.0000 0.0000 0.0000 23. (1.98023) BD ( 1) C 6- H 10 ( 63.75%) 0.7985* C 6 s( 29.87%)p 2.35( 70.06%)d 0.00( 0.07%) 0.0000 0.5461 0.0214 0.0000 0.0000 0.0000 -0.0341 -0.0096 0.8361 -0.0139 0.0000 0.0000 -0.0010 -0.0039 0.0266 ( 36.25%) 0.6020* H 10 s(100.00%) 1.0000 0.0020 24. (1.98821) BD ( 1) C 7- H 8 ( 62.88%) 0.7930* C 7 s( 30.87%)p 2.24( 69.04%)d 0.00( 0.09%) 0.0000 0.5555 0.0057 -0.0008 0.0000 0.0000 -0.7516 -0.0040 0.3537 -0.0200 0.0000 0.0000 -0.0206 -0.0217 -0.0035 ( 37.12%) 0.6093* H 8 s(100.00%) 1.0000 0.0008 25. (1.98844) BD ( 1) C 7- H 9 ( 61.98%) 0.7873* C 7 s( 30.52%)p 2.27( 69.39%)d 0.00( 0.10%) 0.0000 0.5523 0.0099 0.0006 0.0000 0.0000 0.0169 -0.0295 -0.8323 -0.0012 0.0000 0.0000 -0.0034 -0.0027 0.0306 ( 38.02%) 0.6166* H 9 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 26. (0.75147) LV ( 1) C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0052 0.0172 0.0000 0.0000 0.0000 27. (0.00564) BD*( 1) C 1- C 2 ( 51.75%) 0.7194* C 1 s( 38.57%)p 1.59( 61.34%)d 0.00( 0.09%) 0.0000 0.6208 -0.0189 0.0003 0.0000 0.0000 -0.6576 -0.0176 0.4244 0.0253 0.0000 0.0000 -0.0224 -0.0197 -0.0009 ( 48.25%) -0.6946* C 2 s( 36.55%)p 1.73( 63.39%)d 0.00( 0.07%) 0.0000 0.6043 -0.0172 0.0008 0.0000 0.0000 0.6742 0.0334 -0.4222 0.0078 0.0000 0.0000 -0.0201 -0.0158 0.0028 28. (0.03669) BD*( 2) C 1- C 2 ( 57.88%) 0.7608* C 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0283 0.0152 0.0000 0.0000 0.0000 ( 42.12%) -0.6490* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0228 0.0000 0.0000 0.0000 29. (0.00722) BD*( 1) C 1- H 15 ( 38.02%) 0.6166* C 1 s( 30.52%)p 2.27( 69.39%)d 0.00( 0.10%) 0.0000 -0.5523 -0.0099 -0.0006 0.0000 0.0000 0.0169 -0.0295 0.8323 0.0012 0.0000 0.0000 -0.0034 0.0027 -0.0306 ( 61.98%) -0.7873* H 15 s(100.00%) -1.0000 -0.0017 30. (0.00443) BD*( 1) C 1- H 16 ( 37.12%) 0.6093* C 1 s( 30.87%)p 2.24( 69.04%)d 0.00( 0.09%) 0.0000 -0.5555 -0.0057 0.0008 0.0000 0.0000 -0.7516 -0.0040 -0.3537 0.0200 0.0000 0.0000 -0.0206 0.0217 0.0035 ( 62.88%) -0.7930* H 16 s(100.00%) -1.0000 -0.0008 31. (0.01545) BD*( 1) C 2- C 3 ( 50.67%) 0.7118* C 2 s( 33.56%)p 1.98( 66.37%)d 0.00( 0.07%) 0.0000 -0.5792 0.0079 0.0008 0.0000 0.0000 0.7365 0.0140 0.3479 -0.0041 0.0000 0.0000 -0.0179 0.0197 0.0016 ( 49.33%) -0.7024* C 3 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 -0.5941 0.0095 -0.0007 0.0000 0.0000 -0.7200 -0.0098 -0.3576 0.0044 0.0000 0.0000 -0.0171 0.0177 0.0014 32. (0.01701) BD*( 1) C 2- H 14 ( 36.25%) 0.6020* C 2 s( 29.87%)p 2.35( 70.06%)d 0.00( 0.07%) 0.0000 -0.5461 -0.0214 0.0000 0.0000 0.0000 -0.0341 -0.0096 -0.8361 0.0139 0.0000 0.0000 -0.0010 0.0039 -0.0266 ( 63.75%) -0.7985* H 14 s(100.00%) -1.0000 -0.0020 33. (0.01110) BD*( 1) C 3- C 4 ( 50.02%) 0.7072* C 3 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0000 0.6024 -0.0125 0.0007 0.0000 0.0000 -0.6931 -0.0110 0.3948 0.0001 0.0000 0.0000 -0.0188 -0.0176 -0.0004 ( 49.98%) -0.7070* C 4 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0124 0.0000 0.0000 0.0000 0.7066 0.0173 -0.3840 0.0055 0.0000 0.0000 -0.0189 -0.0175 0.0008 34. (0.20577) BD*( 2) C 3- C 4 ( 59.39%) 0.7707* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0175 0.0000 0.0000 0.0000 ( 40.61%) -0.6372* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0109 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0221 0.0000 0.0000 0.0000 35. (0.01548) BD*( 1) C 3- H 13 ( 37.03%) 0.6085* C 3 s( 28.38%)p 2.52( 71.53%)d 0.00( 0.09%) 0.0000 -0.5324 -0.0184 0.0014 0.0000 0.0000 0.0192 -0.0034 0.8455 -0.0126 0.0000 0.0000 -0.0014 0.0030 -0.0291 ( 62.97%) -0.7935* H 13 s(100.00%) -1.0000 -0.0028 36. (0.01110) BD*( 1) C 4- C 5 ( 49.98%) 0.7070* C 4 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 -0.5934 0.0124 0.0000 0.0000 0.0000 0.7066 0.0173 0.3840 -0.0055 0.0000 0.0000 -0.0189 0.0175 -0.0008 ( 50.02%) -0.7072* C 5 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0000 -0.6024 0.0125 -0.0007 0.0000 0.0000 -0.6931 -0.0110 -0.3948 -0.0001 0.0000 0.0000 -0.0188 0.0176 0.0004 37. (0.01704) BD*( 1) C 4- H 12 ( 36.33%) 0.6027* C 4 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5432 -0.0204 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8388 0.0108 0.0000 0.0000 0.0000 0.0038 -0.0265 ( 63.67%) -0.7979* H 12 s(100.00%) -1.0000 -0.0024 38. (0.01545) BD*( 1) C 5- C 6 ( 49.33%) 0.7024* C 5 s( 35.30%)p 1.83( 64.64%)d 0.00( 0.06%) 0.0000 0.5941 -0.0095 0.0007 0.0000 0.0000 -0.7200 -0.0098 0.3576 -0.0044 0.0000 0.0000 -0.0171 -0.0177 -0.0014 ( 50.67%) -0.7118* C 6 s( 33.56%)p 1.98( 66.37%)d 0.00( 0.07%) 0.0000 0.5792 -0.0079 -0.0008 0.0000 0.0000 0.7365 0.0140 -0.3479 0.0041 0.0000 0.0000 -0.0179 -0.0197 -0.0016 39. (0.01548) BD*( 1) C 5- H 11 ( 37.03%) 0.6085* C 5 s( 28.38%)p 2.52( 71.53%)d 0.00( 0.09%) 0.0000 -0.5324 -0.0184 0.0014 0.0000 0.0000 -0.0192 0.0034 0.8455 -0.0126 0.0000 0.0000 0.0014 0.0030 -0.0291 ( 62.97%) -0.7935* H 11 s(100.00%) -1.0000 -0.0028 40. (0.00564) BD*( 1) C 6- C 7 ( 48.25%) 0.6946* C 6 s( 36.55%)p 1.73( 63.39%)d 0.00( 0.07%) 0.0000 -0.6043 0.0172 -0.0008 0.0000 0.0000 0.6742 0.0334 0.4222 -0.0078 0.0000 0.0000 -0.0201 0.0158 -0.0028 ( 51.75%) -0.7194* C 7 s( 38.57%)p 1.59( 61.34%)d 0.00( 0.09%) 0.0000 -0.6208 0.0189 -0.0003 0.0000 0.0000 -0.6576 -0.0176 -0.4244 -0.0253 0.0000 0.0000 -0.0224 0.0197 0.0009 41. (0.03669) BD*( 2) C 6- C 7 ( 42.12%) 0.6490* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0224 0.0000 0.0000 0.0000 0.0000 0.0086 0.0228 0.0000 0.0000 0.0000 ( 57.88%) -0.7608* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0246 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0152 0.0000 0.0000 0.0000 42. (0.01701) BD*( 1) C 6- H 10 ( 36.25%) 0.6020* C 6 s( 29.87%)p 2.35( 70.06%)d 0.00( 0.07%) 0.0000 -0.5461 -0.0214 0.0000 0.0000 0.0000 0.0341 0.0096 -0.8361 0.0139 0.0000 0.0000 0.0010 0.0039 -0.0266 ( 63.75%) -0.7985* H 10 s(100.00%) -1.0000 -0.0020 43. (0.00443) BD*( 1) C 7- H 8 ( 37.12%) 0.6093* C 7 s( 30.87%)p 2.24( 69.04%)d 0.00( 0.09%) 0.0000 -0.5555 -0.0057 0.0008 0.0000 0.0000 0.7516 0.0040 -0.3537 0.0200 0.0000 0.0000 0.0206 0.0217 0.0035 ( 62.88%) -0.7930* H 8 s(100.00%) -1.0000 -0.0008 44. (0.00722) BD*( 1) C 7- H 9 ( 38.02%) 0.6166* C 7 s( 30.52%)p 2.27( 69.39%)d 0.00( 0.10%) 0.0000 -0.5523 -0.0099 -0.0006 0.0000 0.0000 -0.0169 0.0295 0.8323 0.0012 0.0000 0.0000 0.0034 0.0027 -0.0306 ( 61.98%) -0.7873* H 9 s(100.00%) -1.0000 -0.0017 45. (0.00393) RY ( 1) C 1 s( 0.77%)p99.99( 92.58%)d 8.68( 6.66%) 0.0000 -0.0068 0.0824 0.0288 0.0000 0.0000 0.0185 0.5912 0.0223 0.7585 0.0000 0.0000 -0.1078 0.1279 0.1964 46. (0.00042) RY ( 2) C 1 s( 9.55%)p 8.92( 85.22%)d 0.55( 5.23%) 0.0000 -0.0011 0.2871 -0.1142 0.0000 0.0000 -0.0350 0.6827 0.0349 -0.6194 0.0000 0.0000 0.0569 0.1293 0.1799 47. (0.00026) RY ( 3) C 1 s( 0.00%)p 1.00( 92.22%)d 0.08( 7.78%) 0.0000 0.0000 0.0000 0.0000 0.0153 0.9602 0.0000 0.0000 0.0000 0.0000 -0.2769 0.0329 0.0000 0.0000 0.0000 48. (0.00003) RY ( 4) C 1 s( 48.61%)p 0.02( 1.02%)d 1.04( 50.37%) 49. (0.00000) RY ( 5) C 1 s( 57.98%)p 0.28( 16.14%)d 0.45( 25.88%) 50. (0.00000) RY ( 6) C 1 s( 30.15%)p 0.05( 1.64%)d 2.26( 68.21%) 51. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 7.83%)d11.77( 92.17%) 52. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 53. (0.00000) RY ( 9) C 1 s( 41.07%)p 0.06( 2.35%)d 1.38( 56.59%) 54. (0.00000) RY (10) C 1 s( 11.92%)p 0.11( 1.29%)d 7.28( 86.79%) 55. (0.00503) RY ( 1) C 2 s( 1.61%)p57.01( 91.95%)d 3.99( 6.43%) 0.0000 -0.0045 0.1246 -0.0243 0.0000 0.0000 -0.0057 0.2250 -0.0246 -0.9318 0.0000 0.0000 0.0280 0.1225 0.2203 56. (0.00257) RY ( 2) C 2 s( 0.25%)p99.99( 95.12%)d18.39( 4.63%) 0.0000 0.0162 0.0369 0.0299 0.0000 0.0000 0.0273 -0.9559 -0.0083 -0.1913 0.0000 0.0000 -0.1563 0.0747 0.1277 57. (0.00064) RY ( 3) C 2 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 0.0000 0.0000 0.0000 0.0000 0.0234 0.7615 0.0000 0.0000 0.0000 0.0000 -0.6467 0.0354 0.0000 0.0000 0.0000 58. (0.00014) RY ( 4) C 2 s( 59.68%)p 0.05( 3.00%)d 0.63( 37.32%) 0.0000 0.0038 0.6135 0.4695 0.0000 0.0000 0.0150 -0.0268 -0.0238 0.1689 0.0000 0.0000 0.5109 0.2025 0.2667 59. (0.00008) RY ( 5) C 2 s( 8.59%)p 0.74( 6.38%)d 9.90( 85.03%) 60. (0.00003) RY ( 6) C 2 s( 93.54%)p 0.01( 1.01%)d 0.06( 5.45%) 61. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 41.06%)d 1.44( 58.94%) 62. (0.00000) RY ( 8) C 2 s( 30.57%)p 0.08( 2.38%)d 2.19( 67.05%) 63. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 64. (0.00000) RY (10) C 2 s( 5.78%)p 0.06( 0.35%)d16.25( 93.87%) 65. (0.00548) RY ( 1) C 3 s( 3.70%)p24.38( 90.10%)d 1.68( 6.21%) 0.0000 -0.0034 0.1897 0.0308 0.0000 0.0000 0.0031 -0.0140 0.0228 0.9488 0.0000 0.0000 0.0180 0.1292 0.2122 66. (0.00321) RY ( 2) C 3 s( 0.01%)p 1.00( 95.36%)d 0.05( 4.63%) 0.0000 -0.0011 0.0066 -0.0029 0.0000 0.0000 -0.0088 0.9764 0.0040 0.0110 0.0000 0.0000 -0.2139 0.0112 0.0206 67. (0.00103) RY ( 3) C 3 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 0.0000 0.0000 0.0000 0.0000 0.0206 0.0908 0.0000 0.0000 0.0000 0.0000 0.9955 -0.0192 0.0000 0.0000 0.0000 68. (0.00014) RY ( 4) C 3 s( 49.06%)p 0.16( 7.83%)d 0.88( 43.11%) 0.0000 0.0015 0.5981 -0.3646 0.0000 0.0000 -0.0051 0.0165 0.0295 -0.2777 0.0000 0.0000 0.1552 0.2886 0.5690 69. (0.00010) RY ( 5) C 3 s( 0.00%)p 1.00( 99.17%)d 0.01( 0.83%) 70. (0.00009) RY ( 6) C 3 s( 85.94%)p 0.01( 0.59%)d 0.16( 13.47%) 71. (0.00001) RY ( 7) C 3 s( 1.33%)p 3.63( 4.83%)d70.60( 93.84%) 72. (0.00000) RY ( 8) C 3 s( 18.64%)p 0.02( 0.32%)d 4.35( 81.04%) 73. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 74. (0.00000) RY (10) C 3 s( 41.34%)p 0.03( 1.17%)d 1.39( 57.49%) 75. (0.00520) RY ( 1) C 4 s( 2.26%)p40.54( 91.48%)d 2.78( 6.26%) 0.0000 0.0006 0.1483 0.0241 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.9562 0.0000 0.0000 0.0000 0.1232 0.2178 76. (0.00306) RY ( 2) C 4 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.9833 0.0000 0.0000 0.0000 0.0000 0.1812 0.0000 0.0000 77. (0.00070) RY ( 3) C 4 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0108 0.9991 0.0000 0.0000 0.0000 0.0000 0.0396 0.0037 0.0000 0.0000 0.0000 78. (0.00028) RY ( 4) C 4 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0396 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0001 0.0000 0.0000 0.0000 79. (0.00015) RY ( 5) C 4 s( 66.62%)p 0.08( 5.60%)d 0.42( 27.78%) 0.0000 0.0013 0.6922 -0.4325 0.0000 0.0000 0.0000 0.0000 -0.0280 0.2350 0.0000 0.0000 0.0000 0.2619 0.4574 80. (0.00005) RY ( 6) C 4 s( 88.18%)p 0.00( 0.12%)d 0.13( 11.70%) 81. (0.00002) RY ( 7) C 4 s( 0.00%)p 1.00( 3.35%)d28.81( 96.65%) 82. (0.00000) RY ( 8) C 4 s( 39.92%)p 0.07( 2.73%)d 1.44( 57.35%) 83. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 84. (0.00000) RY (10) C 4 s( 3.01%)p 0.07( 0.20%)d32.10( 96.79%) 85. (0.00548) RY ( 1) C 5 s( 3.70%)p24.38( 90.10%)d 1.68( 6.21%) 0.0000 -0.0034 0.1897 0.0308 0.0000 0.0000 -0.0031 0.0140 0.0228 0.9488 0.0000 0.0000 -0.0180 0.1292 0.2122 86. (0.00321) RY ( 2) C 5 s( 0.01%)p 1.00( 95.36%)d 0.05( 4.63%) 0.0000 -0.0011 0.0066 -0.0029 0.0000 0.0000 0.0088 -0.9764 0.0040 0.0110 0.0000 0.0000 0.2139 0.0112 0.0206 87. (0.00088) RY ( 3) C 5 s( 0.00%)p 1.00( 1.16%)d85.16( 98.84%) 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.1076 0.0000 0.0000 0.0000 0.0000 0.9940 0.0195 0.0000 0.0000 0.0000 88. (0.00014) RY ( 4) C 5 s( 49.06%)p 0.16( 7.83%)d 0.88( 43.11%) 0.0000 0.0015 0.5981 -0.3646 0.0000 0.0000 0.0051 -0.0165 0.0295 -0.2777 0.0000 0.0000 -0.1552 0.2886 0.5690 89. (0.00010) RY ( 5) C 5 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 90. (0.00009) RY ( 6) C 5 s( 85.94%)p 0.01( 0.59%)d 0.16( 13.47%) 91. (0.00001) RY ( 7) C 5 s( 1.33%)p 3.63( 4.83%)d70.60( 93.84%) 92. (0.00000) RY ( 8) C 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 93. (0.00000) RY ( 9) C 5 s( 41.34%)p 0.03( 1.17%)d 1.39( 57.49%) 94. (0.00000) RY (10) C 5 s( 18.64%)p 0.02( 0.32%)d 4.35( 81.04%) 95. (0.00503) RY ( 1) C 6 s( 1.61%)p57.01( 91.95%)d 3.99( 6.43%) 0.0000 -0.0045 0.1246 -0.0243 0.0000 0.0000 0.0057 -0.2250 -0.0246 -0.9318 0.0000 0.0000 -0.0280 0.1225 0.2203 96. (0.00257) RY ( 2) C 6 s( 0.25%)p99.99( 95.12%)d18.39( 4.63%) 0.0000 0.0162 0.0369 0.0299 0.0000 0.0000 -0.0273 0.9559 -0.0083 -0.1913 0.0000 0.0000 0.1563 0.0747 0.1277 97. (0.00064) RY ( 3) C 6 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 0.0000 0.0000 0.0000 0.0000 0.0234 0.7615 0.0000 0.0000 0.0000 0.0000 0.6467 0.0354 0.0000 0.0000 0.0000 98. (0.00014) RY ( 4) C 6 s( 59.68%)p 0.05( 3.00%)d 0.63( 37.32%) 0.0000 0.0038 0.6135 0.4695 0.0000 0.0000 -0.0150 0.0268 -0.0238 0.1689 0.0000 0.0000 -0.5109 0.2025 0.2667 99. (0.00008) RY ( 5) C 6 s( 8.59%)p 0.74( 6.38%)d 9.90( 85.03%) 100. (0.00003) RY ( 6) C 6 s( 93.54%)p 0.01( 1.01%)d 0.06( 5.45%) 101. (0.00000) RY ( 7) C 6 s( 0.00%)p 1.00( 41.06%)d 1.44( 58.94%) 102. (0.00000) RY ( 8) C 6 s( 30.57%)p 0.08( 2.38%)d 2.19( 67.05%) 103. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 104. (0.00000) RY (10) C 6 s( 5.78%)p 0.06( 0.35%)d16.25( 93.87%) 105. (0.00393) RY ( 1) C 7 s( 0.77%)p99.99( 92.58%)d 8.68( 6.66%) 0.0000 -0.0068 0.0824 0.0288 0.0000 0.0000 -0.0185 -0.5912 0.0223 0.7585 0.0000 0.0000 0.1078 0.1279 0.1964 106. (0.00042) RY ( 2) C 7 s( 9.55%)p 8.92( 85.22%)d 0.55( 5.23%) 0.0000 -0.0011 0.2871 -0.1142 0.0000 0.0000 0.0350 -0.6827 0.0349 -0.6194 0.0000 0.0000 -0.0569 0.1293 0.1799 107. (0.00026) RY ( 3) C 7 s( 0.00%)p 1.00( 92.22%)d 0.08( 7.78%) 0.0000 0.0000 0.0000 0.0000 0.0153 0.9602 0.0000 0.0000 0.0000 0.0000 0.2769 0.0329 0.0000 0.0000 0.0000 108. (0.00003) RY ( 4) C 7 s( 48.61%)p 0.02( 1.02%)d 1.04( 50.37%) 109. (0.00000) RY ( 5) C 7 s( 57.98%)p 0.28( 16.14%)d 0.45( 25.88%) 110. (0.00000) RY ( 6) C 7 s( 30.15%)p 0.05( 1.64%)d 2.26( 68.21%) 111. (0.00000) RY ( 7) C 7 s( 0.00%)p 1.00( 7.83%)d11.77( 92.17%) 112. (0.00000) RY ( 8) C 7 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 113. (0.00000) RY ( 9) C 7 s( 41.07%)p 0.06( 2.35%)d 1.38( 56.59%) 114. (0.00000) RY (10) C 7 s( 11.92%)p 0.11( 1.29%)d 7.28( 86.79%) 115. (0.00036) RY ( 1) H 8 s(100.00%) -0.0008 1.0000 116. (0.00066) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 117. (0.00076) RY ( 1) H 10 s(100.00%) -0.0020 1.0000 118. (0.00109) RY ( 1) H 11 s(100.00%) -0.0028 1.0000 119. (0.00083) RY ( 1) H 12 s(100.00%) -0.0024 1.0000 120. (0.00109) RY ( 1) H 13 s(100.00%) -0.0028 1.0000 121. (0.00076) RY ( 1) H 14 s(100.00%) -0.0020 1.0000 122. (0.00066) RY ( 1) H 15 s(100.00%) -0.0017 1.0000 123. (0.00036) RY ( 1) H 16 s(100.00%) -0.0008 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 =============================================================================== 9. BD ( 2) C 1- C 2 57.2 270.0 89.5 181.0 88.8 90.7 179.6 89.3 12. BD ( 1) C 2- C 3 116.1 270.0 -- -- -- 62.6 90.0 1.3 14. BD ( 1) C 3- C 4 60.5 270.0 59.2 270.0 1.3 -- -- -- 15. BD ( 2) C 3- C 4 60.5 270.0 89.5 180.8 89.0 90.7 179.8 89.5 17. BD ( 1) C 4- C 5 119.5 270.0 -- -- -- 59.2 90.0 1.3 19. BD ( 1) C 5- C 6 63.9 270.0 62.6 270.0 1.3 -- -- -- 22. BD ( 2) C 6- C 7 122.8 270.0 90.7 180.4 89.3 89.5 179.0 88.8 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 8. BD ( 1) C 1- C 2 30. BD*( 1) C 1- H 16 0.51 1.12 0.021 8. BD ( 1) C 1- C 2 31. BD*( 1) C 2- C 3 1.49 1.15 0.037 8. BD ( 1) C 1- C 2 32. BD*( 1) C 2- H 14 1.32 1.10 0.034 8. BD ( 1) C 1- C 2 33. BD*( 1) C 3- C 4 1.84 1.19 0.042 8. BD ( 1) C 1- C 2 65. RY ( 1) C 3 1.92 1.79 0.052 8. BD ( 1) C 1- C 2 66. RY ( 2) C 3 0.72 1.50 0.029 9. BD ( 2) C 1- C 2 28. BD*( 2) C 1- C 2 2.29 0.30 0.023 9. BD ( 2) C 1- C 2 34. BD*( 2) C 3- C 4 28.01 0.28 0.079 9. BD ( 2) C 1- C 2 57. RY ( 3) C 2 0.53 1.43 0.024 9. BD ( 2) C 1- C 2 67. RY ( 3) C 3 0.92 2.16 0.040 9. BD ( 2) C 1- C 2 69. RY ( 5) C 3 0.69 0.88 0.022 10. BD ( 1) C 1- H 15 31. BD*( 1) C 2- C 3 0.51 1.02 0.020 10. BD ( 1) C 1- H 15 32. BD*( 1) C 2- H 14 4.03 0.98 0.056 10. BD ( 1) C 1- H 15 56. RY ( 2) C 2 1.47 1.32 0.039 11. BD ( 1) C 1- H 16 31. BD*( 1) C 2- C 3 4.57 1.01 0.061 11. BD ( 1) C 1- H 16 55. RY ( 1) C 2 0.92 1.66 0.035 12. BD ( 1) C 2- C 3 27. BD*( 1) C 1- C 2 1.35 1.22 0.036 12. BD ( 1) C 2- C 3 30. BD*( 1) C 1- H 16 1.38 1.10 0.035 12. BD ( 1) C 2- C 3 32. BD*( 1) C 2- H 14 0.66 1.08 0.024 12. BD ( 1) C 2- C 3 33. BD*( 1) C 3- C 4 1.33 1.16 0.035 12. BD ( 1) C 2- C 3 35. BD*( 1) C 3- H 13 0.51 1.05 0.021 12. BD ( 1) C 2- C 3 36. BD*( 1) C 4- C 5 1.95 1.16 0.043 12. BD ( 1) C 2- C 3 45. RY ( 1) C 1 2.11 1.71 0.054 12. BD ( 1) C 2- C 3 75. RY ( 1) C 4 1.62 1.79 0.048 12. BD ( 1) C 2- C 3 76. RY ( 2) C 4 0.68 1.43 0.028 13. BD ( 1) C 2- H 14 27. BD*( 1) C 1- C 2 0.70 1.10 0.025 13. BD ( 1) C 2- H 14 29. BD*( 1) C 1- H 15 2.83 0.96 0.047 13. BD ( 1) C 2- H 14 35. BD*( 1) C 3- H 13 2.85 0.94 0.046 13. BD ( 1) C 2- H 14 45. RY ( 1) C 1 0.87 1.60 0.033 14. BD ( 1) C 3- C 4 27. BD*( 1) C 1- C 2 1.42 1.24 0.037 14. BD ( 1) C 3- C 4 31. BD*( 1) C 2- C 3 1.28 1.14 0.034 14. BD ( 1) C 3- C 4 35. BD*( 1) C 3- H 13 0.67 1.07 0.024 14. BD ( 1) C 3- C 4 36. BD*( 1) C 4- C 5 1.62 1.18 0.039 14. BD ( 1) C 3- C 4 37. BD*( 1) C 4- H 12 1.04 1.09 0.030 14. BD ( 1) C 3- C 4 38. BD*( 1) C 5- C 6 1.96 1.14 0.042 14. BD ( 1) C 3- C 4 55. RY ( 1) C 2 2.06 1.79 0.054 14. BD ( 1) C 3- C 4 85. RY ( 1) C 5 1.85 1.79 0.051 14. BD ( 1) C 3- C 4 86. RY ( 2) C 5 0.75 1.50 0.030 15. BD ( 2) C 3- C 4 26. LV ( 1) C 5 104.37 0.14 0.107 15. BD ( 2) C 3- C 4 28. BD*( 2) C 1- C 2 12.21 0.30 0.054 15. BD ( 2) C 3- C 4 34. BD*( 2) C 3- C 4 3.32 0.28 0.027 15. BD ( 2) C 3- C 4 57. RY ( 3) C 2 1.11 1.43 0.036 15. BD ( 2) C 3- C 4 78. RY ( 4) C 4 0.53 2.18 0.030 15. BD ( 2) C 3- C 4 87. RY ( 3) C 5 0.72 2.15 0.035 15. BD ( 2) C 3- C 4 89. RY ( 5) C 5 1.64 0.88 0.034 16. BD ( 1) C 3- H 13 32. BD*( 1) C 2- H 14 2.92 0.99 0.048 16. BD ( 1) C 3- H 13 37. BD*( 1) C 4- H 12 3.46 0.98 0.052 16. BD ( 1) C 3- H 13 55. RY ( 1) C 2 0.68 1.67 0.030 16. BD ( 1) C 3- H 13 76. RY ( 2) C 4 0.56 1.34 0.024 17. BD ( 1) C 4- C 5 31. BD*( 1) C 2- C 3 1.96 1.14 0.042 17. BD ( 1) C 4- C 5 33. BD*( 1) C 3- C 4 1.62 1.18 0.039 17. BD ( 1) C 4- C 5 37. BD*( 1) C 4- H 12 1.04 1.09 0.030 17. BD ( 1) C 4- C 5 38. BD*( 1) C 5- C 6 1.28 1.14 0.034 17. BD ( 1) C 4- C 5 39. BD*( 1) C 5- H 11 0.67 1.07 0.024 17. BD ( 1) C 4- C 5 40. BD*( 1) C 6- C 7 1.42 1.24 0.037 17. BD ( 1) C 4- C 5 65. RY ( 1) C 3 1.85 1.79 0.051 17. BD ( 1) C 4- C 5 66. RY ( 2) C 3 0.75 1.50 0.030 17. BD ( 1) C 4- C 5 95. RY ( 1) C 6 2.06 1.79 0.054 18. BD ( 1) C 4- H 12 33. BD*( 1) C 3- C 4 0.56 1.06 0.022 18. BD ( 1) C 4- H 12 35. BD*( 1) C 3- H 13 3.06 0.95 0.048 18. BD ( 1) C 4- H 12 36. BD*( 1) C 4- C 5 0.56 1.06 0.022 18. BD ( 1) C 4- H 12 39. BD*( 1) C 5- H 11 3.06 0.95 0.048 18. BD ( 1) C 4- H 12 66. RY ( 2) C 3 0.53 1.37 0.024 18. BD ( 1) C 4- H 12 86. RY ( 2) C 5 0.53 1.37 0.024 19. BD ( 1) C 5- C 6 33. BD*( 1) C 3- C 4 1.95 1.16 0.043 19. BD ( 1) C 5- C 6 36. BD*( 1) C 4- C 5 1.33 1.16 0.035 19. BD ( 1) C 5- C 6 39. BD*( 1) C 5- H 11 0.51 1.05 0.021 19. BD ( 1) C 5- C 6 40. BD*( 1) C 6- C 7 1.35 1.22 0.036 19. BD ( 1) C 5- C 6 42. BD*( 1) C 6- H 10 0.66 1.08 0.024 19. BD ( 1) C 5- C 6 43. BD*( 1) C 7- H 8 1.38 1.10 0.035 19. BD ( 1) C 5- C 6 75. RY ( 1) C 4 1.62 1.79 0.048 19. BD ( 1) C 5- C 6 76. RY ( 2) C 4 0.68 1.43 0.028 19. BD ( 1) C 5- C 6 105. RY ( 1) C 7 2.11 1.71 0.054 20. BD ( 1) C 5- H 11 37. BD*( 1) C 4- H 12 3.46 0.98 0.052 20. BD ( 1) C 5- H 11 42. BD*( 1) C 6- H 10 2.92 0.99 0.048 20. BD ( 1) C 5- H 11 76. RY ( 2) C 4 0.56 1.34 0.024 20. BD ( 1) C 5- H 11 95. RY ( 1) C 6 0.68 1.67 0.030 21. BD ( 1) C 6- C 7 36. BD*( 1) C 4- C 5 1.84 1.19 0.042 21. BD ( 1) C 6- C 7 38. BD*( 1) C 5- C 6 1.49 1.15 0.037 21. BD ( 1) C 6- C 7 42. BD*( 1) C 6- H 10 1.32 1.10 0.034 21. BD ( 1) C 6- C 7 43. BD*( 1) C 7- H 8 0.51 1.12 0.021 21. BD ( 1) C 6- C 7 85. RY ( 1) C 5 1.92 1.79 0.052 21. BD ( 1) C 6- C 7 86. RY ( 2) C 5 0.72 1.50 0.029 22. BD ( 2) C 6- C 7 26. LV ( 1) C 5 83.16 0.14 0.096 22. BD ( 2) C 6- C 7 41. BD*( 2) C 6- C 7 2.29 0.30 0.023 22. BD ( 2) C 6- C 7 87. RY ( 3) C 5 0.88 2.15 0.039 22. BD ( 2) C 6- C 7 89. RY ( 5) C 5 0.65 0.88 0.021 22. BD ( 2) C 6- C 7 97. RY ( 3) C 6 0.53 1.43 0.024 23. BD ( 1) C 6- H 10 39. BD*( 1) C 5- H 11 2.85 0.94 0.046 23. BD ( 1) C 6- H 10 40. BD*( 1) C 6- C 7 0.70 1.10 0.025 23. BD ( 1) C 6- H 10 44. BD*( 1) C 7- H 9 2.83 0.96 0.047 23. BD ( 1) C 6- H 10 105. RY ( 1) C 7 0.87 1.60 0.033 24. BD ( 1) C 7- H 8 38. BD*( 1) C 5- C 6 4.57 1.01 0.061 24. BD ( 1) C 7- H 8 95. RY ( 1) C 6 0.92 1.66 0.035 25. BD ( 1) C 7- H 9 38. BD*( 1) C 5- C 6 0.51 1.02 0.020 25. BD ( 1) C 7- H 9 42. BD*( 1) C 6- H 10 4.03 0.98 0.056 25. BD ( 1) C 7- H 9 96. RY ( 2) C 6 1.47 1.32 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H9) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.39170 2. CR ( 1) C 2 2.00000 -10.37869 3. CR ( 1) C 3 2.00000 -10.41888 4. CR ( 1) C 4 2.00000 -10.38630 5. CR ( 1) C 5 2.00000 -10.41888 6. CR ( 1) C 6 2.00000 -10.37869 7. CR ( 1) C 7 2.00000 -10.39170 8. BD ( 1) C 1- C 2 1.99045 -0.79681 65(v),33(v),31(g),32(g) 66(v),30(g) 9. BD ( 2) C 1- C 2 1.70761 -0.43757 34(v),28(g),67(v),69(v) 57(g) 10. BD ( 1) C 1- H 15 1.98844 -0.66876 32(v),56(v),31(v) 11. BD ( 1) C 1- H 16 1.98821 -0.66392 31(v),55(v) 12. BD ( 1) C 2- C 3 1.98406 -0.77621 45(v),36(v),75(v),30(v) 27(g),33(g),76(v),32(g) 35(g) 13. BD ( 1) C 2- H 14 1.98023 -0.65912 35(v),29(v),45(v),27(g) 14. BD ( 1) C 3- C 4 1.98423 -0.79354 55(v),38(v),85(v),36(g) 27(v),31(g),37(g),86(v) 35(g) 15. BD ( 2) C 3- C 4 1.54925 -0.43576 26(v),28(v),34(g),89(v) 57(v),87(v),78(g) 16. BD ( 1) C 3- H 13 1.98106 -0.68181 37(v),32(v),55(v),76(v) 17. BD ( 1) C 4- C 5 1.98423 -0.79354 95(v),31(v),65(v),33(g) 40(v),38(g),37(g),66(v) 39(g) 18. BD ( 1) C 4- H 12 1.97956 -0.66712 35(v),39(v),33(g),36(g) 66(v),86(v) 19. BD ( 1) C 5- C 6 1.98406 -0.77621 105(v),33(v),75(v),43(v) 40(g),36(g),76(v),42(g) 39(g) 20. BD ( 1) C 5- H 11 1.98106 -0.68181 37(v),42(v),95(v),76(v) 21. BD ( 1) C 6- C 7 1.99045 -0.79681 85(v),36(v),38(g),42(g) 86(v),43(g) 22. BD ( 2) C 6- C 7 1.70761 -0.43757 26(v),41(g),87(v),89(v) 97(g) 23. BD ( 1) C 6- H 10 1.98023 -0.65912 39(v),44(v),105(v),40(g) 24. BD ( 1) C 7- H 8 1.98821 -0.66392 38(v),95(v) 25. BD ( 1) C 7- H 9 1.98844 -0.66876 42(v),96(v),38(v) ------ non-Lewis ---------------------------------- 26. LV ( 1) C 5 0.75147 -0.29899 27. BD*( 1) C 1- C 2 0.00564 0.44315 28. BD*( 2) C 1- C 2 0.03669 -0.13984 29. BD*( 1) C 1- H 15 0.00722 0.30472 30. BD*( 1) C 1- H 16 0.00443 0.32005 31. BD*( 1) C 2- C 3 0.01545 0.34841 32. BD*( 1) C 2- H 14 0.01701 0.30798 33. BD*( 1) C 3- C 4 0.01110 0.38871 34. BD*( 2) C 3- C 4 0.20577 -0.15959 35. BD*( 1) C 3- H 13 0.01548 0.27879 36. BD*( 1) C 4- C 5 0.01110 0.38871 37. BD*( 1) C 4- H 12 0.01704 0.29380 38. BD*( 1) C 5- C 6 0.01545 0.34841 39. BD*( 1) C 5- H 11 0.01548 0.27879 40. BD*( 1) C 6- C 7 0.00564 0.44315 41. BD*( 2) C 6- C 7 0.03669 -0.13984 42. BD*( 1) C 6- H 10 0.01701 0.30798 43. BD*( 1) C 7- H 8 0.00443 0.32005 44. BD*( 1) C 7- H 9 0.00722 0.30472 45. RY ( 1) C 1 0.00393 0.93617 46. RY ( 2) C 1 0.00042 0.60003 47. RY ( 3) C 1 0.00026 0.48624 48. RY ( 4) C 1 0.00003 2.10213 49. RY ( 5) C 1 0.00000 1.68230 50. RY ( 6) C 1 0.00000 1.81678 51. RY ( 7) C 1 0.00000 1.59846 52. RY ( 8) C 1 0.00000 1.52155 53. RY ( 9) C 1 0.00000 2.82217 54. RY (10) C 1 0.00000 1.98427 55. RY ( 1) C 2 0.00503 0.99196 56. RY ( 2) C 2 0.00257 0.64985 57. RY ( 3) C 2 0.00064 0.99529 58. RY ( 4) C 2 0.00014 2.32794 59. RY ( 5) C 2 0.00008 2.19187 60. RY ( 6) C 2 0.00003 1.77668 61. RY ( 7) C 2 0.00000 1.22134 62. RY ( 8) C 2 0.00000 2.45915 63. RY ( 9) C 2 0.00000 1.59219 64. RY (10) C 2 0.00000 2.25044 65. RY ( 1) C 3 0.00548 0.99661 66. RY ( 2) C 3 0.00321 0.70211 67. RY ( 3) C 3 0.00103 1.72079 68. RY ( 4) C 3 0.00014 2.01786 69. RY ( 5) C 3 0.00010 0.43794 70. RY ( 6) C 3 0.00009 1.70659 71. RY ( 7) C 3 0.00001 2.02980 72. RY ( 8) C 3 0.00000 2.26715 73. RY ( 9) C 3 0.00000 1.57487 74. RY (10) C 3 0.00000 2.94185 75. RY ( 1) C 4 0.00520 1.01648 76. RY ( 2) C 4 0.00306 0.65354 77. RY ( 3) C 4 0.00070 0.43835 78. RY ( 4) C 4 0.00028 1.74419 79. RY ( 5) C 4 0.00015 2.16874 80. RY ( 6) C 4 0.00005 1.80055 81. RY ( 7) C 4 0.00002 2.11518 82. RY ( 8) C 4 0.00000 2.78940 83. RY ( 9) C 4 0.00000 1.60212 84. RY (10) C 4 0.00000 2.20650 85. RY ( 1) C 5 0.00548 0.99661 86. RY ( 2) C 5 0.00321 0.70211 87. RY ( 3) C 5 0.00088 1.71704 88. RY ( 4) C 5 0.00014 2.01786 89. RY ( 5) C 5 0.00010 0.44241 90. RY ( 6) C 5 0.00009 1.70659 91. RY ( 7) C 5 0.00001 2.02980 92. RY ( 8) C 5 0.00000 1.57487 93. RY ( 9) C 5 0.00000 2.94185 94. RY (10) C 5 0.00000 2.26715 95. RY ( 1) C 6 0.00503 0.99196 96. RY ( 2) C 6 0.00257 0.64985 97. RY ( 3) C 6 0.00064 0.99529 98. RY ( 4) C 6 0.00014 2.32794 99. RY ( 5) C 6 0.00008 2.19187 100. RY ( 6) C 6 0.00003 1.77668 101. RY ( 7) C 6 0.00000 1.22134 102. RY ( 8) C 6 0.00000 2.45915 103. RY ( 9) C 6 0.00000 1.59219 104. RY (10) C 6 0.00000 2.25044 105. RY ( 1) C 7 0.00393 0.93617 106. RY ( 2) C 7 0.00042 0.60003 107. RY ( 3) C 7 0.00026 0.48624 108. RY ( 4) C 7 0.00003 2.10213 109. RY ( 5) C 7 0.00000 1.68230 110. RY ( 6) C 7 0.00000 1.81678 111. RY ( 7) C 7 0.00000 1.59846 112. RY ( 8) C 7 0.00000 1.52155 113. RY ( 9) C 7 0.00000 2.82217 114. RY (10) C 7 0.00000 1.98427 115. RY ( 1) H 8 0.00036 0.45792 116. RY ( 1) H 9 0.00066 0.47137 117. RY ( 1) H 10 0.00076 0.44848 118. RY ( 1) H 11 0.00109 0.45007 119. RY ( 1) H 12 0.00083 0.44907 120. RY ( 1) H 13 0.00109 0.45007 121. RY ( 1) H 14 0.00076 0.44848 122. RY ( 1) H 15 0.00066 0.47137 123. RY ( 1) H 16 0.00036 0.45792 ------------------------------- Total Lewis 48.73739 ( 97.4748%) Valence non-Lewis 1.20033 ( 2.4007%) Rydberg non-Lewis 0.06227 ( 0.1245%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND D 1 2 S 1 15 S 1 16 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 6 10 S 7 8 S 7 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2507169 words of 99942194 available 58 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 58 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.31 kcal/mol for reference 1 Delocalization list threshold set to 1.04 kcal/mol for reference 2 Delocalization list threshold set to 1.04 kcal/mol for reference 3 Delocalization list threshold set to 1.31 kcal/mol for reference 4 Reference 1: rho*=1.55069, f(w)=0.84770 converged after 23 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.26261, f(w)=0.91415 converged after 42 iterations Reference 3: rho*=1.26261, f(w)=0.91415 converged after 42 iterations Reference 4: rho*=1.55069, f(w)=0.84770 converged after 23 iterations Warning: reference structure has lower weight than 1 of the secondaries Multi-ref( 4): D(W)=0.04203, F(W)=0.29134 converged after 182 iterations Delocalization list threshold set to 1.31 kcal/mol for reference 5 Delocalization list threshold set to 1.04 kcal/mol for reference 6 Delocalization list threshold set to 1.04 kcal/mol for reference 7 Reference 5: rho*=2.38428, f(w)=0.86855 converged after 113 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=1.96636, f(w)=0.47510 converged after 11 iterations Reference 7: rho*=1.96636, f(w)=0.47510 converged after 11 iterations Multi-ref( 6): D(W)=0.04203, F(W)=0.29131 converged after 128 iterations 1 reference structure has low weight (<35.0% of 11.5%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.32300 1.55069 0.10423 0.84774 0.84827 0.84827 2 0.17698 1.26261 0.08972 0.91415 0.91545 0.91545 3 0.17698 1.26261 0.08972 0.91415 0.91545 0.91545 4 0.32303 1.55069 0.10423 0.84774 0.84827 0.84827 6 0.00001 1.96636 0.14095 0.47510 0.47516 0.47516 7 0.00001 1.96636 0.14095 0.47510 0.47516 0.47516 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 22.35 2* 22.35 ( C 3- C 4), C 4- C 5 3* 9.64 C 5- C 6, ( C 6- C 7) 4* 9.64 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5 5 8.09 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 6- C 7), C 4 6* 5.92 ( C 3- C 4), C 4- C 5, ( C 6- C 7), C 6 7* 5.92 ( C 1- C 2), C 2 8 2.26 ( C 3- C 4), C 5- C 6, ( C 6- C 7), C 4 9 2.26 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 10 1.19 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 6- C 7), C 1 11 1.19 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 6- C 7), C 7 12 0.16 ( C 3- C 4), C 5- C 6, ( C 6- C 7), C 7 13 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 14 0.15 ( C 1- C 2), C 2- C 3, ( C 3- H 13), C 4- C 5, ( C 4- H 12), H 12 15 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 12), ( C 5- H 11), H 12 16 0.15 C 3- C 4, ( C 3- H 13), ( C 4- H 12), C 5- C 6, ( C 6- C 7), H 12 17 0.15 C 4- C 5, ( C 4- H 12), C 5- C 6, ( C 5- H 11), ( C 6- C 7), H 12 18 0.15 ( C 1- C 2), C 2- C 3, ( C 3- H 13), C 4- C 5, ( C 4- H 12), H 13 19 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 12), ( C 5- H 11), H 11 20 0.15 C 3- C 4, ( C 3- H 13), ( C 4- H 12), C 5- C 6, ( C 6- C 7), H 13 21 0.15 C 4- C 5, ( C 4- H 12), C 5- C 6, ( C 5- H 11), ( C 6- C 7), H 11 22 0.14 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- H 14), ( C 3- C 4), ( C 3- H 13), C 4- C 5, H 13 23 0.14 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 5- C 6, ( C 5- H 11), ( C 6- H 10), H 11 24 0.14 C 2- C 3, ( C 2- H 14), ( C 3- H 13), C 5- C 6, ( C 6- C 7), H 13 25 0.14 C 5- C 6, C 5- C 6, ( C 5- H 11), ( C 6- C 7), ( C 6- H 10), H 11 26 0.13 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 2- H 14), ( C 3- C 4), ( C 3- H 13), C 4- C 5, H 14 27 0.13 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 5- C 6, ( C 5- H 11), ( C 6- H 10), H 10 28 0.13 C 2- C 3, ( C 2- H 14), ( C 3- H 13), C 5- C 6, ( C 6- C 7), H 14 29 0.13 C 5- C 6, C 5- C 6, ( C 5- H 11), ( C 6- C 7), ( C 6- H 10), H 10 30 0.11 ( C 1- H 15), C 2- C 3, ( C 2- H 14), ( C 3- C 4), C 4- C 5, H 15 31 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 6- C 7, ( C 6- H 10), ( C 7- H 9), H 9 32 0.11 C 1- C 2, ( C 1- H 15), ( C 2- H 14), C 5- C 6, ( C 6- C 7), H 15 33 0.11 C 5- C 6, ( C 6- H 10), ( C 7- H 9), H 9 34 0.10 ( C 1- H 15), C 2- C 3, ( C 2- H 14), ( C 3- C 4), C 4- C 5, H 14 35 0.10 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 6- C 7, ( C 6- H 10), ( C 7- H 9), H 10 36 0.10 C 1- C 2, ( C 1- H 15), ( C 2- H 14), C 5- C 6, ( C 6- C 7), H 14 37 0.10 C 5- C 6, ( C 6- H 10), ( C 7- H 9), H 10 38-228 5.75 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0161 1.6944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.6944 0.0660 1.2487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4665 --- 1.0998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2279 --- 0.1490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.2487 0.0108 1.4250 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0998 --- 1.2701 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1490 --- 0.1549 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4250 0.1350 1.4250 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2701 --- 1.2700 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1549 --- 0.1549 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4250 0.0108 1.2487 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2700 --- 1.0998 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1549 --- 0.1490 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.2487 0.0660 1.6944 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.0998 --- 1.4665 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1490 --- 0.2279 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.6944 0.0161 0.9943 0.9925 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4665 --- 0.7382 0.7547 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2279 --- 0.2561 0.2378 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0021 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7382 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2561 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9925 0.0000 0.0039 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7547 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2378 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9825 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7123 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2703 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7278 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2549 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7130 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2683 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9925 0.9943 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7547 0.7382 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2378 0.2561 2. C t 0.0000 0.0000 0.0000 0.0000 0.9825 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7123 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2703 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7278 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2549 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7130 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2683 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7278 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2549 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0094 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.6812 2.9594 0.7218 2. C 3.9257 3.2785 0.6471 3. C 3.6564 3.0976 0.5588 4. C 3.8312 3.2531 0.5781 5. C 3.6564 3.0976 0.5588 6. C 3.9256 3.2785 0.6471 7. C 3.6812 2.9594 0.7218 8. H 0.9943 0.7382 0.2561 9. H 0.9925 0.7547 0.2378 10. H 0.9825 0.7123 0.2703 11. H 0.9827 0.7278 0.2549 12. H 0.9813 0.7130 0.2683 13. H 0.9827 0.7278 0.2549 14. H 0.9825 0.7123 0.2703 15. H 0.9925 0.7547 0.2378 16. H 0.9943 0.7382 0.2561 $NRTSTR STR ! Wgt = 22.35% BOND D 1 2 S 1 15 S 1 16 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 6 10 S 7 8 S 7 9 END END STR ! Wgt = 22.35% BOND D 1 2 S 1 15 S 1 16 S 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 6 10 S 7 8 S 7 9 END END STR ! Wgt = 9.64% BOND D 1 2 S 1 15 S 1 16 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 D 5 6 S 5 11 S 6 7 S 6 10 S 7 8 S 7 9 END END STR ! Wgt = 9.64% BOND S 1 2 S 1 15 S 1 16 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 6 10 S 7 8 S 7 9 END END STR ! Wgt = 5.92% LONE 6 1 END BOND D 1 2 S 1 15 S 1 16 S 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 10 S 7 8 S 7 9 END END STR ! Wgt = 5.92% LONE 2 1 END BOND S 1 2 S 1 15 S 1 16 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 6 10 S 7 8 S 7 9 END END $END Maximum scratch memory used by NBO was 2655632 words Maximum scratch memory used by G09NBO was 85218 words Read Unf file /scratch/webmo-13362/112124/Gau-3839.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H9(+1) C2v NAtoms= 16 NBasis= 123 NBsUse= 123 ICharg= 1 Multip= 1 NE= 50 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -271.847494575 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C7H9(1+)\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C7H9(+1) C2v\\1,1\C\C,1,1.357978484\C,2,1.42204752,1,121.0709657\C, 3,1.391086975,2,124.389602,1,180.,0\C,4,1.391086975,3,121.0571581,2,18 0.,0\C,5,1.42204752,4,124.389602,3,180.,0\C,6,1.357978484,5,121.070965 7,4,180.,0\H,7,1.085974744,6,121.5201779,5,180.,0\H,7,1.087466851,6,12 1.648457,5,0.,0\H,6,1.087439093,5,118.6607358,4,0.,0\H,5,1.090411856,4 ,118.2497604,3,0.,0\H,4,1.087903,3,119.471421,2,0.,0\H,3,1.090411856,2 ,117.3606376,1,0.,0\H,2,1.087439093,1,120.2682985,3,180.,0\H,1,1.08746 6851,2,121.648457,3,0.,0\H,1,1.085974744,2,121.5201779,3,180.,0\\Versi on=EM64L-G09RevD.01\State=1-A1\HF=-271.8474946\RMSD=3.477e-09\Dipole=0 .2560855,0.,-0.1649729\Quadrupole=1.5491617,-14.9142033,13.3650416,0., 13.0119753,0.\PG=C02V [C2(C1H1),SGV(C6H8)]\\@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 16.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:40:21 2017.